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 2.8-4.1 1789=86, 2.1/1928=72...(18) Violated in 10 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 10 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.3-3.6 3.6=100 HA LEU 62 - H GLU 67 poor 12 60 20 - 4.5-7.0 HD3 PRO 112 - H GLU 67 far 2 100 3 - 4.9-36.6 HA GLU 113 - H GLU 67 far 0 96 0 - 6.4-32.4 HA LYS 80 - H GLU 67 far 0 83 0 - 7.1-16.2 HA ARG 48 - H GLU 67 far 0 73 0 - 8.2-13.1 HA GLU 81 - H GLU 67 far 0 76 0 - 8.2-16.1 HD3 PRO 112 - H GLU 367 far 0 100 0 - 8.4-75.6 HA GLU 113 - H GLU 367 far 0 96 0 - 9.4-73.2 HA2 GLY 110 - H GLU 67 far 0 98 0 - 9.4-39.1 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 2 assignments used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.6 3.6=100 HA PRO 38 - H GLY 339 far 0 97 0 - 8.2-81.6 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 2 assignments used, quality = 0.00: HA PRO 97 - H GLY 39 far 2 85 3 - 4.0-32.2 HA HIS 51 - H GLY 39 far 0 78 0 - 7.4-24.8 Violated in 20 structures by 18.23 A. Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.7-2.9 3.0=100 HA GLU 41 - H GLU 341 far 0 96 0 - 6.8-73.6 HA PRO 109 - H VAL 104 far 0 72 0 - 7.9-12.2 HA ALA 95 - H GLU 41 far 0 85 0 - 8.8-22.6 HA PRO 109 - H VAL 404 far 0 72 0 - 8.9-78.6 HA LEU 87 - H GLU 41 far 0 89 0 - 9.7-18.5 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 3 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 HA GLU 41 - H ALA 342 far 0 99 0 - 6.8-75.8 HA ALA 95 - H ALA 42 far 0 73 0 - 7.0-21.8 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 3 assignments used, quality = 0.87: H ARG 44 + H ALA 43 OK 87 92 100 95 2.4-3.0 716/2.9=60, 123=49...(10) H ARG 44 - H ALA 343 far 0 92 0 - 6.7-74.4 H GLU 53 - H ALA 43 far 0 99 0 - 9.2-22.6 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 7 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.5-2.8 124=91, 4.6/710=40...(13) H LEU 62 - H GLU 354 far 2 81 3 - 3.7-83.8 H GLN 64 - H GLU 354 far 0 81 0 - 5.9-80.8 H LEU 62 - H GLU 54 far 0 81 0 - 7.6-11.6 H LEU 45 - H ARG 344 far 0 93 0 - 8.1-76.7 H LEU 93 - H GLU 354 far 0 78 0 - 9.7-79.9 H GLN 64 - H GLU 54 far 0 81 0 - 9.7-13.4 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 6 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 98 99 100 99 2.4-3.0 121=91, 2.9/1655=55...(9) H ALA 42 + H ARG 44 OK 84 97 98 90 3.8-4.6 579=50, 3.6/128=41...(8) H ALA 43 - H ARG 344 far 0 99 0 - 6.7-74.4 HE21 GLN 71 - H ARG 44 far 0 100 0 - 8.2-11.2 H ALA 42 - H ARG 344 far 0 97 0 - 8.9-73.2 HE21 GLN 71 - H ARG 344 far 0 100 0 - 9.4-72.8 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 2 assignments used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.5-2.8 122=78, 715/4.6=37...(13) H ARG 44 - H LEU 345 far 0 98 0 - 8.1-76.7 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 3 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.3-3.1 126=98, 664/684=47...(15) H LEU 87 - H LEU 45 far 0 87 0 - 9.3-15.9 H ARG 46 - H LEU 345 far 0 99 0 - 9.6-78.4 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 2 assignments used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.3-3.1 125=86, 684/664=43...(15) H LEU 45 - H ARG 346 far 0 100 0 - 9.6-78.4 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 2 assignments used, quality = 0.88: H ARG 44 + H ARG 46 OK 88 92 100 95 3.5-5.3 3.0/663=58, 4.6/126=55...(8) H ARG 44 - H ARG 346 far 0 92 0 - 8.2-77.8 Violated in 10 structures by 0.15 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.88: HA GLU 41 + H ARG 44 OK 88 99 98 91 3.1-5.3 130/124=44, 3.6/579=42...(6) HA GLU 41 - H ARG 344 far 2 99 3 - 5.5-74.1 HA ALA 95 - H GLU 354 far 1 53 3 - 4.6-81.3 HA LEU 87 - H ARG 44 far 0 78 0 - 6.6-13.6 HA ALA 95 - H GLU 54 far 0 53 0 - 7.2-13.2 HA ALA 95 - H ARG 44 far 0 73 0 - 8.0-17.5 Violated in 1 structures by 0.06 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.80: HA GLU 41 + H ALA 43 OK 80 92 100 87 3.4-4.6 160/121=69, 5.0/698=57 HA GLU 41 - H ALA 343 far 2 92 3 - 4.9-74.7 HA ALA 95 - H ALA 43 far 0 90 0 - 6.5-19.9 HA LEU 87 - H ALA 43 far 0 93 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.63: HA GLU 41 + H LEU 45 OK 63 100 90 70 4.2-6.2 160/124=63, 5.0/687=17 HA LEU 87 - H LEU 45 far 0 65 0 - 6.8-15.4 HA GLU 41 - H LEU 345 far 0 100 0 - 7.7-75.7 HA ALA 95 - H LEU 45 far 0 60 0 - 7.8-17.9 Violated in 20 structures by 0.85 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 1.9-4.2 4.6=82, 2.4/674=81...(9) QD PHE 47 - H PHE 347 far 0 99 0 - 6.5-57.5 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 3 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.3-3.1 136=91, 4.2/674=44...(7) H ARG 48 - H PHE 347 far 2 99 3 - 4.5-80.4 H ARG 74 - H PHE 47 far 0 63 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 3.0=100 HA PHE 47 - H PHE 347 far 0 98 0 - 5.7-79.8 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 9 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 76 80 100 95 3.5-4.8 3.6/121=56, 2.9/579=54...(9) HA LEU 96 - H GLU 354 far 5 95 5 - 5.2-84.5 HA LEU 96 - H GLU 54 far 2 95 3 - 5.4-10.5 HA2 GLY 39 - H ARG 44 far 2 78 3 - 4.4-8.5 HA LEU 68 - H ARG 44 far 0 72 0 - 6.5-10.9 HA ALA 43 - H ARG 344 far 0 80 0 - 6.5-75.8 HA2 GLY 39 - H GLU 54 far 0 98 0 - 8.2-32.3 HA2 GLY 39 - H ARG 344 far 0 78 0 - 9.2-71.2 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 2 assignments used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 99 2.0-2.8 138=96, 762/3.2=48...(5) H CYS 49 - H ARG 348 far 5 96 5 - 3.1-81.7 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 4 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.3-3.1 132=99, 674/4.2=46...(7) H PHE 47 - H ARG 348 far 2 100 3 - 4.5-80.4 HE21 GLN 64 - H ARG 348 far 0 100 0 - 6.0-73.8 HE21 GLN 64 - H ARG 48 far 0 100 0 - 9.9-14.8 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 2 assignments used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.6-3.8 4.2=100 QD PHE 47 - H ARG 348 far 0 99 0 - 6.4-58.4 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 2 assignments used, quality = 0.94: H ARG 48 + H CYS 49 OK 94 100 100 94 2.0-2.8 135=77, 3.2/762=44...(4) H ARG 48 - H CYS 349 far 5 100 5 - 3.1-81.7 Violated in 1 structures by 0.01 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 1.5-2.9 141=100, 2.9/756=34...(9) H PHE 50 - H CYS 349 far 5 100 5 - 2.9-81.3 HE22 GLN 64 - H CYS 349 far 0 78 0 - 6.5-76.4 HE22 GLN 64 - H CYS 49 far 0 78 0 - 7.0-12.9 QD PHE 92 - H CYS 49 far 0 71 0 - 9.2-12.0 QD PHE 92 - H CYS 349 far 0 71 0 - 9.8-52.7 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 6 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.3-4.6 143=94, 796/2.9=83...(8) H HIS 51 - H PHE 350 far 2 100 3 - 5.4-81.6 H THR 56 - H PHE 350 far 0 99 0 - 6.0-75.5 H GLU 90 - H PHE 50 far 0 76 0 - 7.4-11.0 H ALA 63 - H PHE 350 far 0 100 0 - 8.5-73.9 H ALA 63 - H PHE 50 far 0 100 0 - 8.7-12.8 Violated in 20 structures by 0.44 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 1.5-2.9 139=98, 756/2.9=34...(9) H CYS 49 - H PHE 350 far 5 100 5 - 2.9-81.3 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 6 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 1.8-3.5 75=92, 81/796=71...(11) HD2 HIS 51 + H HIS 51 OK 96 100 100 96 2.0-5.2 320=71, 4.0/784=50...(6) QD PHE 50 - H HIS 351 far 5 97 5 - 4.9-64.5 HD2 HIS 51 - H HIS 351 far 0 100 0 - 6.3-85.7 QE PHE 92 - H HIS 51 far 0 92 0 - 6.4-9.7 QE PHE 92 - H HIS 351 far 0 92 0 - 6.9-56.3 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 9 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.3-4.6 140=100, 2.9/796=85...(8) HE22 GLN 64 - H HIS 51 poor 18 78 23 - 3.9-10.8 H PHE 50 - H HIS 351 far 2 100 3 - 5.4-81.6 QD PHE 92 - H HIS 51 far 0 71 0 - 5.9-8.5 HE22 GLN 59 - H HIS 51 far 0 81 0 - 6.4-17.0 QD PHE 92 - H HIS 351 far 0 71 0 - 7.2-58.2 HZ PHE 92 - H HIS 351 far 0 100 0 - 7.6-74.4 HE22 GLN 59 - H HIS 351 far 0 81 0 - 8.0-71.9 HZ PHE 92 - H HIS 51 far 0 100 0 - 8.6-11.9 Violated in 20 structures by 0.36 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 HA HIS 51 - H HIS 351 far 2 100 3 - 5.3-84.4 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 2 assignments used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 2.8-3.5 3.6=100 HA CYS 49 - H PHE 350 far 3 100 3 - 1.7-82.6 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 2 assignments used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 3.0=100 HA CYS 49 - H CYS 349 far 2 99 3 - 1.8-83.6 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 3 assignments used, quality = 0.00: HB THR 56 - H ARG 348 far 0 83 0 - 6.5-73.0 HA ALA 61 - H ARG 348 far 0 99 0 - 7.5-72.9 HA ALA 61 - H ARG 48 far 0 99 0 - 9.9-14.1 Violated in 20 structures by 7.32 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 7 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.9-4.5 4.6=100 H HIS 51 - H TYR 352 far 2 100 3 - 6.2-82.3 H THR 56 - H TYR 352 far 2 95 3 - 5.1-82.0 H ALA 63 - H TYR 352 far 0 100 0 - 6.4-80.4 H THR 56 - H TYR 52 far 0 95 0 - 7.0-8.7 H ALA 63 - H TYR 52 far 0 100 0 - 8.9-11.6 H GLU 90 - H TYR 52 far 0 87 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.7-4.3 62=81, 41/3.0=76...(8) QD TYR 52 - H TYR 352 far 2 92 3 - 5.5-61.3 Violated in 11 structures by 0.03 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.5-3.0 41/2073=83, 4.7=81...(12) QD TYR 52 - H GLU 353 far 2 99 3 - 3.6-63.2 Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.89: HA HIS 51 + H TYR 52 OK 89 100 100 89 2.1-2.3 3.6=70, 3.0/790=39...(4) HA HIS 51 - H TYR 352 far 0 100 0 - 5.4-83.5 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 3 out of 6 assignments used, quality = 0.98: QD PHE 50 + H TYR 52 OK 91 92 100 99 3.0-5.0 1722/1727=76, 75/4.6=54...(9) HD2 HIS 51 + H TYR 52 OK 69 100 73 96 2.1-6.4 4.0/790=67, 4.6/151=66...(4) QE PHE 92 + H TYR 52 OK 41 97 53 80 4.2-9.0 160/1727=63, 109/6.5=33 QD PHE 50 - H TYR 352 far 5 92 5 - 1.8-61.6 QE PHE 92 - H TYR 352 far 2 97 3 - 3.5-58.6 HD2 HIS 51 - H TYR 352 far 0 100 0 - 6.4-82.4 Violated in 1 structures by 0.02 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 2.0-2.6 154=96, 1707/2.9=65...(9) H THR 56 - H ALA 355 far 2 100 3 - 4.6-88.8 H HIS 51 - H ALA 355 far 0 100 0 - 5.6-79.8 H HIS 51 - H ALA 55 far 0 100 0 - 5.9-11.2 H ALA 63 - H ALA 355 far 0 99 0 - 6.6-82.7 H ALA 63 - H ALA 55 far 0 99 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.0-2.6 153=100, 2.9/1707=66...(9) H ALA 55 - H THR 356 far 3 100 3 - 4.6-88.8 H ASP 120 - H THR 56 far 0 97 0 - 8.4-19.2 H ASP 120 - H THR 356 far 0 97 0 - 8.5-77.9 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 6 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 95 100 100 95 3.4-3.5 3.6=61, 2.1/1707=50...(8) HB THR 56 + H THR 56 OK 94 97 100 97 2.1-3.6 110/3.0=57, 2.1/818=44...(13) HA THR 56 + H THR 56 OK 65 65 100 100 2.8-2.9 3.0=100 HB THR 56 - H THR 356 far 2 97 3 - 4.3-87.1 HA ALA 55 - H THR 356 far 0 100 0 - 4.6-87.4 HA THR 56 - H THR 356 far 0 65 0 - 6.1-88.0 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 3 out of 8 assignments used, quality = 0.96: 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 49 60 98 84 3.0-4.1 3.0/810=33, 3905=30...(8) HB THR 56 + H ALA 55 OK 33 63 65 81 3.8-5.9 2.1/812=40, 4.1/153=33...(7) HA THR 56 - H ALA 55 far 17 98 18 - 4.6-5.2 HA GLU 53 - H ALA 355 far 3 60 5 - 3.8-86.2 HB THR 56 - H ALA 355 far 2 63 3 - 2.9-87.2 HA ALA 55 - H ALA 355 far 0 89 0 - 5.4-88.1 HA THR 56 - H ALA 355 far 0 98 0 - 5.5-88.6 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.9 3.0=100 HA3 GLY 57 - H GLY 357 far 0 92 0 - 7.3-84.6 HA PRO 126 - H GLY 57 far 0 100 0 - 7.4-28.0 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 4 assignments used, quality = 1.00: H GLU 54 + H GLY 57 OK 97 100 100 97 4.1-5.6 2.9/2185=64, 4.4/825=50...(9) H GLU 53 + H GLY 57 OK 84 98 100 86 2.4-5.9 1775/827=32, 2120/4.4=30...(9) H GLU 54 - H GLY 357 far 2 100 3 - 5.6-85.5 H GLU 53 - H GLY 357 far 2 98 3 - 6.1-82.3 Violated in 3 structures by 0.02 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.68: HA GLU 41 + H ARG 44 OK 68 79 98 89 3.1-5.3 3.6/579=44, 130/124=40...(6) HA ALA 95 - H GLU 354 far 2 76 3 - 4.6-81.3 HA GLU 41 - H ARG 344 far 0 79 0 - 5.5-74.1 HA LEU 87 - H ARG 44 far 0 60 0 - 6.6-13.6 HA ALA 95 - H GLU 54 far 0 76 0 - 7.2-13.2 HA ALA 95 - H ARG 44 far 0 55 0 - 8.0-17.5 Violated in 3 structures by 0.08 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.94: H LEU 62 + H GLN 59 OK 94 97 98 100 4.0-5.9 877/2.9=82, 173/162=69...(14) H LEU 93 - H GLN 359 far 7 100 8 - 4.5-74.5 H LEU 62 - H GLN 359 far 2 97 3 - 5.5-78.7 HE1 HIS 51 - H GLN 359 far 2 65 3 - 5.2-77.5 H LEU 93 - H GLN 59 far 0 100 0 - 6.7-13.1 H GLN 64 - H GLN 359 far 0 100 0 - 7.2-75.7 H GLN 64 - H GLN 59 far 0 100 0 - 7.5-9.0 Violated in 4 structures by 0.15 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.96: H ALA 61 + H GLN 59 OK 96 98 100 98 3.3-4.6 172/4.7=52, 872/3.6=51...(10) H GLY 94 - H GLN 359 far 2 76 3 - 3.8-73.6 H ALA 61 - H GLN 359 far 0 98 0 - 6.6-80.5 H GLY 94 - H GLN 59 far 0 76 0 - 6.8-15.0 H ARG 123 - H GLN 59 far 0 99 0 - 8.2-18.2 H ARG 123 - H GLN 359 far 0 99 0 - 8.5-74.1 Violated in 3 structures by 0.02 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 12 assignments used, quality = 0.99: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.3-3.6 3.9/837=77, 829/835=77...(17) H GLY 57 + H GLN 59 OK 56 97 60 97 4.9-6.5 3.0/170=66, 4.8/832=54...(5) HE21 GLN 101 - H GLN 359 far 2 99 3 - 6.1-78.4 H GLY 57 - H GLN 359 far 2 97 3 - 6.1-83.6 H ALA 95 - H GLN 59 far 2 95 3 - 5.0-13.7 HE21 GLN 64 - H GLN 359 far 2 71 3 - 6.0-78.1 H ALA 95 - H GLN 359 far 0 95 0 - 6.2-74.6 HE21 GLN 101 - H GLN 59 far 0 99 0 - 7.3-15.0 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.5-9.4 H LEU 122 - H GLN 59 far 0 87 0 - 8.0-18.7 H LEU 122 - H GLN 359 far 0 87 0 - 8.4-74.3 HE21 GLN 59 - H GLN 359 far 0 98 0 - 9.7-80.0 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 8 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.7-4.8 3.9/837=79, 3.5/835=78...(16) QD PHE 92 - H GLN 359 far 5 99 5 - 3.7-57.9 QD PHE 92 - H GLN 59 far 5 99 5 - 5.8-8.0 H LEU 96 - H GLN 59 far 2 97 3 - 4.6-13.0 H LEU 96 - H GLN 359 far 0 97 0 - 6.8-76.8 H PHE 50 - H GLN 59 far 0 60 0 - 7.7-15.9 HE22 GLN 107 - H GLN 359 far 0 73 0 - 7.9-76.9 HE22 GLN 59 - H GLN 359 far 0 97 0 - 8.6-80.9 Violated in 1 structures by 0.01 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 2 out of 8 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.3-3.6 835/829=70, 837/3.9=69...(17) H ALA 116 + HE21 GLN 59 OK 77 97 80 99 3.8-21.8 2.9/850=73, ~856=47...(14) H ALA 116 - HE21 GLN 359 far 17 97 18 - 4.0-77.6 H LEU 89 - HE21 GLN 359 far 0 95 0 - 7.1-70.0 H GLN 101 - HE21 GLN 359 far 0 100 0 - 7.9-78.6 H GLN 101 - HE21 GLN 59 far 0 100 0 - 7.9-16.8 H GLY 127 - HE21 GLN 59 far 0 100 0 - 8.7-28.4 H GLN 59 - HE21 GLN 359 far 0 100 0 - 9.7-80.0 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 10 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H GLY 57 - HE22 GLN 59 far 0 100 0 - 4.1-10.9 H ALA 95 - HE22 GLN 59 far 0 99 0 - 5.6-15.5 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 6.1-76.1 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 6.5-17.1 H LEU 122 - HE22 GLN 59 far 0 71 0 - 6.8-17.9 H LEU 122 - HE22 GLN 359 far 0 71 0 - 7.7-75.8 H ALA 95 - HE22 GLN 359 far 0 99 0 - 7.8-72.3 H GLY 57 - HE22 GLN 359 far 0 100 0 - 8.2-81.4 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 8.9-81.1 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 8 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-4.8 164=82, 837/3.9=73...(16) H ALA 116 + HE22 GLN 59 OK 75 97 78 100 3.8-22.8 2.9/856=75, ~850=52...(17) H ALA 116 - HE22 GLN 359 far 14 97 15 - 3.3-78.4 H LEU 89 - HE22 GLN 359 far 2 95 3 - 5.9-70.8 H GLN 101 - HE22 GLN 359 far 0 100 0 - 7.3-79.4 H GLY 127 - HE22 GLN 59 far 0 100 0 - 7.5-28.6 H GLN 101 - HE22 GLN 59 far 0 100 0 - 7.6-17.0 H GLN 59 - HE22 GLN 359 far 0 100 0 - 8.6-80.9 Violated in 1 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 H LEU 96 - HE21 GLN 59 far 2 100 3 - 3.8-14.5 QD PHE 92 - HE21 GLN 359 far 2 92 3 - 2.3-55.2 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 6.2-9.2 H LEU 96 - HE21 GLN 359 far 0 100 0 - 6.9-73.8 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 8.9-81.1 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.2-3.6 3.6=100 HA PRO 58 - H GLN 359 far 0 100 0 - 6.6-80.7 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.89: HA3 GLY 57 + H GLN 59 OK 89 92 100 97 3.0-4.9 3.7/832=66, 3.7/834=62...(6) HA PRO 109 - H GLN 59 far 0 73 0 - 7.5-26.3 HA3 GLY 57 - H GLN 359 far 0 92 0 - 8.0-83.9 Violated in 7 structures by 0.07 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.92: H LEU 62 + H GLU 60 OK 92 95 98 100 3.8-4.6 175=93, 177/172=76...(14) H GLN 64 - H GLU 60 far 6 78 8 - 5.7-7.3 H LEU 93 - H GLU 360 far 3 65 5 - 4.7-76.3 H LEU 62 - H GLU 360 far 0 95 0 - 6.0-80.6 H LEU 93 - H GLU 60 far 0 65 0 - 6.2-14.2 H GLN 64 - H GLU 360 far 0 78 0 - 6.8-77.7 H ALA 102 - H GLU 360 far 0 71 0 - 7.6-81.0 Violated in 4 structures by 0.11 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.4-2.8 174=87, 2252/862=36...(11) H GLY 94 - H GLU 360 far 4 78 5 - 4.5-75.4 H ALA 61 - H GLU 360 far 0 99 0 - 6.3-82.4 H GLY 94 - H GLU 60 far 0 78 0 - 6.8-15.9 H ARG 123 - H GLU 60 far 0 99 0 - 9.5-20.7 H ARG 123 - H GLU 360 far 0 99 0 - 9.8-73.4 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 6 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.5-3.0 177=100, 882/2.9=55...(16) H GLN 64 - H ALA 61 far 5 100 5 - 4.7-5.5 H LEU 62 - H ALA 361 far 0 100 0 - 5.9-82.7 H LEU 93 - H ALA 361 far 0 98 0 - 7.0-78.5 H LEU 93 - H ALA 61 far 0 98 0 - 7.5-12.7 H GLN 64 - H ALA 361 far 0 100 0 - 8.4-79.7 Violated in 1 structures by 0.06 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.4-2.8 172=99, 1671/2.9=39...(11) H GLU 60 - H ALA 361 far 0 100 0 - 6.3-82.4 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 3 assignments used, quality = 0.96: H GLU 60 + H LEU 62 OK 96 98 98 100 3.8-4.6 171=77, 172/177=72...(14) H GLU 60 - H LEU 362 far 0 98 0 - 6.0-80.6 H CYS 69 - H LEU 62 far 0 100 0 - 9.5-10.9 Violated in 14 structures by 0.21 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 10 assignments used, quality = 0.99: H ALA 63 + H LEU 62 OK 99 100 100 99 2.4-3.0 179=51, 178/177=45...(19) H THR 56 - H LEU 362 far 2 92 3 - 4.5-83.8 H HIS 51 - H LEU 362 far 0 99 0 - 5.0-77.7 H HIS 51 - H LEU 62 far 0 99 0 - 5.6-10.0 H THR 56 - H LEU 62 far 0 92 0 - 5.9-9.5 H ALA 63 - H LEU 362 far 0 100 0 - 7.7-81.2 H ALA 117 - H LEU 62 far 0 60 0 - 7.8-22.5 H ALA 117 - H LEU 362 far 0 60 0 - 8.0-74.5 H GLU 90 - H LEU 362 far 0 90 0 - 8.1-74.8 H GLU 90 - H LEU 62 far 0 90 0 - 9.6-12.3 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 4 assignments used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.5-3.0 173=84, 2.9/882=49...(16) H ALA 61 - H LEU 362 far 0 100 0 - 5.9-82.7 H GLY 94 - H LEU 362 far 0 92 0 - 8.0-77.3 H GLY 94 - H LEU 62 far 0 92 0 - 8.8-11.7 Violated in 1 structures by 0.07 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.77: H ALA 61 + H ALA 63 OK 77 99 98 80 3.6-4.7 177/176=51, 3.6/389=42...(6) H ALA 61 - H ALA 363 far 0 99 0 - 6.2-81.5 H GLY 94 - H ALA 363 far 0 78 0 - 8.6-77.4 Violated in 20 structures by 0.74 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 98 100 100 98 2.4-3.0 176=72, 177/178=35...(17) H GLN 64 + H ALA 63 OK 93 99 100 93 2.1-3.1 180=69, 911/900=43...(13) H GLN 64 - H ALA 363 far 0 99 0 - 6.8-79.7 H LEU 62 - H ALA 363 far 0 100 0 - 7.7-81.2 H LEU 93 - H ALA 63 far 0 97 0 - 8.3-12.2 H LEU 93 - H ALA 363 far 0 97 0 - 8.9-78.3 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 6 assignments used, quality = 0.93: H ALA 63 + H GLN 64 OK 93 99 100 94 2.1-3.1 900/911=54, 179=48...(13) H HIS 51 - H GLN 64 far 0 97 0 - 6.1-9.7 H ALA 63 - H GLN 364 far 0 99 0 - 6.8-79.7 H THR 56 - H GLN 364 far 0 83 0 - 6.9-80.9 H HIS 51 - H GLN 364 far 0 97 0 - 7.6-81.0 H THR 56 - H GLN 64 far 0 83 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.90: H LEU 65 + H GLN 64 OK 81 83 100 98 2.2-2.7 201=46, 931/909=35...(16) H ARG 66 + H GLN 64 OK 47 65 93 77 3.3-4.8 2319/3.6=28, 208=22...(11) HE ARG 44 - H GLN 364 far 0 90 0 - 7.8-68.6 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 5 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 H PHE 50 - HE21 GLN 64 far 0 68 0 - 7.1-12.9 H PHE 50 - HE21 GLN 364 far 0 68 0 - 7.3-77.7 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 8.1-12.4 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 9.1-85.6 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H PHE 47 - HE22 GLN 364 far 0 99 0 - 7.5-73.7 HE21 GLN 64 - HE22 GLN 364 far 0 99 0 - 9.1-85.6 H PHE 47 - HE22 GLN 64 far 0 99 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.94: HB THR 56 + HE22 GLN 64 OK 92 97 95 99 3.7-5.7 2.1/1770=72, ~1772=61...(9) HA THR 56 + HE22 GLN 64 OK 23 65 38 96 4.5-7.3 3.2/1770=59, ~1772=46...(9) HA ALA 55 - HE22 GLN 364 far 2 100 3 - 4.5-81.7 HA ALA 55 - HE22 GLN 64 far 2 100 3 - 5.3-11.4 HB THR 56 - HE22 GLN 364 far 2 97 3 - 5.8-84.6 HA THR 56 - HE22 GLN 364 far 2 65 3 - 4.1-82.4 Violated in 11 structures by 0.64 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 2 out of 7 assignments used, quality = 0.98: HB THR 56 + HE21 GLN 64 OK 95 100 95 100 2.8-5.8 2.1/919=70, 184/1.7=61...(12) HA ALA 61 + HE21 GLN 64 OK 59 63 98 97 1.8-5.5 2349/3.5=59, 2329/912=54...(10) HB THR 56 - HE21 GLN 364 far 2 100 3 - 4.8-84.9 HA ALA 55 - HE21 GLN 364 far 2 98 3 - 3.7-82.1 HA ALA 55 - HE21 GLN 64 far 2 98 3 - 5.2-10.8 HA ALA 61 - HE21 GLN 364 far 0 63 0 - 7.4-84.8 HA3 GLY 110 - HE21 GLN 64 far 0 99 0 - 9.4-32.9 Violated in 1 structures by 0.16 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.95: QD PHE 92 + H LEU 62 OK 95 96 100 100 3.0-5.7 2.2/187=71, 147/888=65...(15) HE22 GLN 59 - H LEU 62 far 5 90 5 - 4.4-7.6 HE22 GLN 59 - H LEU 362 far 0 90 0 - 6.8-76.5 H LEU 96 - H LEU 62 far 0 100 0 - 7.4-11.2 QD PHE 92 - H LEU 362 far 0 96 0 - 8.0-61.2 Violated in 11 structures by 0.32 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 92 + H LEU 62 OK 96 99 98 100 3.1-5.2 2.2/186=76, 158/882=70...(19) HD2 HIS 51 - H LEU 362 far 2 83 3 - 4.4-77.8 HD2 HIS 51 - H LEU 62 far 0 83 0 - 6.5-13.2 QE PHE 92 - H LEU 362 far 0 99 0 - 8.8-60.4 Violated in 7 structures by 0.19 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 2 out of 8 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.6-4.9 907/912=76, 908/3.5=74...(14) H LEU 62 + HE21 GLN 64 OK 62 97 70 92 4.2-7.3 879/912=45, 388/1.7=28...(10) HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 6.1-13.2 H LEU 62 - HE21 GLN 364 far 0 97 0 - 6.3-81.8 H GLN 64 - HE21 GLN 364 far 0 100 0 - 6.5-83.5 H LEU 45 - HE21 GLN 364 far 0 83 0 - 7.2-69.4 HE1 HIS 51 - HE21 GLN 364 far 0 65 0 - 8.1-85.2 H LEU 93 - HE21 GLN 364 far 0 100 0 - 9.7-82.1 Violated in 4 structures by 0.10 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.8-12.5 H ALA 42 - HE22 GLN 71 far 0 100 0 - 8.7-14.8 H ALA 42 - HE22 GLN 371 far 0 100 0 - 9.7-72.0 H ALA 43 - HE22 GLN 371 far 0 96 0 - 9.9-72.4 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 2 assignments used, quality = 0.00: HD2 PRO 75 - HE22 GLN 71 far 2 92 3 - 6.4-13.1 HB3 SER 111 - HE22 GLN 71 far 0 81 0 - 9.0-40.2 Violated in 20 structures by 3.72 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 3 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 4 57 8 - 5.2-9.8 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 6.6-11.6 HB3 SER 111 - HE21 GLN 71 far 0 73 0 - 9.5-40.8 Violated in 20 structures by 2.44 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.4-2.9 225=99, 2341/275=48...(9) QE PHE 47 - H GLN 71 far 0 87 0 - 5.5-15.2 QE PHE 47 - H GLN 371 far 0 87 0 - 5.5-55.3 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 98 2.1-3.0 198=84, 986/2544=34...(11) H LEU 65 - H ARG 70 far 0 63 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 2 out of 5 assignments used, quality = 0.94: H GLU 67 + H ARG 70 OK 92 99 100 93 4.2-5.3 2.9/196=65, 199/194=29...(12) QE PHE 47 + H ARG 70 OK 27 95 30 97 4.5-15.4 2.2/97=63, 91/194=51...(10) QE PHE 47 - H ARG 370 far 5 95 5 - 4.2-57.5 HH2 TRP 72 - H ARG 70 far 0 90 0 - 6.4-9.6 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 7.2-9.4 Violated in 11 structures by 0.07 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 67 + H ARG 70 OK 90 97 100 93 2.8-4.0 2.9/195=45, 2481/4.6=39...(8) HA GLU 76 - H ARG 70 far 0 98 0 - 6.3-13.0 Violated in 2 structures by 0.05 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.6-2.8 3.0=100 HD3 PRO 109 - H ARG 70 far 0 76 0 - 9.7-35.9 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 99 2.1-3.0 194=90, 4.7/986=37...(11) H LEU 73 - H CYS 69 far 0 89 0 - 5.3-6.5 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 5 assignments used, quality = 0.99: H GLU 67 + H CYS 69 OK 93 99 100 93 3.4-4.4 217/959=50, 195/194=33...(11) QE PHE 47 + H CYS 69 OK 89 95 95 100 1.9-13.5 91=70, 2.2/200=60...(15) QE PHE 47 - H CYS 369 far 5 95 5 - 1.9-58.8 HH2 TRP 72 - H CYS 69 far 0 90 0 - 5.9-8.8 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 7.1-9.2 Violated in 2 structures by 0.03 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.86: QD PHE 47 + H CYS 69 OK 86 90 95 100 2.2-12.4 2.2/91=72, 96=67...(13) QD PHE 47 - H CYS 369 far 5 90 5 - 3.6-57.6 Violated in 2 structures by 0.41 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: H GLN 64 + H LEU 65 OK 99 100 100 99 2.2-2.7 181=52, 909/931=45...(17) H LEU 62 + H LEU 65 OK 64 93 73 94 4.3-5.5 2.9/203=32, 3.6/207=30...(15) H LEU 93 - H LEU 65 far 0 100 0 - 7.5-11.0 HE1 HIS 51 - H LEU 365 far 0 73 0 - 7.8-83.5 HE1 HIS 51 - H LEU 65 far 0 73 0 - 8.8-13.8 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 7 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.5-4.8 2.9/934=71, 180/4.6=58...(11) H HIS 51 - H LEU 65 far 9 89 10 - 5.3-8.6 H ALA 63 - H LEU 365 far 0 93 0 - 8.6-78.3 H THR 56 - H LEU 365 far 0 68 0 - 8.7-79.5 H GLU 90 - H LEU 65 far 0 100 0 - 8.9-11.5 H HIS 51 - H LEU 365 far 0 89 0 - 9.0-81.4 H THR 56 - H LEU 65 far 0 68 0 - 9.4-11.4 Violated in 3 structures by 0.06 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 2 out of 9 assignments used, quality = 0.93: HA LEU 62 + H LEU 65 OK 89 92 100 97 2.9-4.0 3.6/202=44, 2293=37...(12) HA ARG 66 + H LEU 65 OK 33 100 45 75 4.9-5.6 2356/930=21, 2355/933=20...(8) HA GLU 113 - H LEU 65 far 0 100 0 - 6.4-27.9 HD3 PRO 112 - H LEU 65 far 0 97 0 - 7.1-32.0 HA GLU 113 - H LEU 365 far 0 100 0 - 7.9-75.4 HD3 PRO 112 - H LEU 365 far 0 97 0 - 8.4-77.6 HA2 GLY 110 - H LEU 65 far 0 76 0 - 8.5-34.8 HA LYS 80 - H LEU 65 far 0 99 0 - 9.3-18.8 HD2 PRO 97 - H LEU 65 far 0 78 0 - 9.7-15.0 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 8 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.3-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 91 97 100 95 3.9-5.3 2.1/934=67, 3.0/202=50...(6) HA PHE 50 - H LEU 65 far 5 60 8 - 4.9-8.4 HA TYR 52 - H LEU 65 far 0 97 0 - 6.0-9.9 HD2 PRO 112 - H LEU 65 far 0 81 0 - 7.0-32.8 HA TYR 52 - H LEU 365 far 0 97 0 - 8.6-81.4 HA ALA 63 - H LEU 365 far 0 97 0 - 8.9-78.5 HD2 PRO 112 - H LEU 365 far 0 81 0 - 9.0-77.7 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.6-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 8.3-12.8 HA ALA 116 - H LEU 65 far 0 100 0 - 9.2-24.1 HA ALA 116 - H LEU 365 far 0 100 0 - 9.9-72.2 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 9 assignments used, quality = 0.88: HA ALA 61 + H LEU 65 OK 88 90 98 99 3.3-5.9 3665=80, 2330/931=62...(8) HB THR 56 - H LEU 65 far 0 97 0 - 6.4-10.2 HA3 GLY 110 - H LEU 65 far 0 83 0 - 6.9-34.4 HB THR 56 - H LEU 365 far 0 97 0 - 7.9-81.1 HB2 SER 111 - H LEU 65 far 0 98 0 - 8.5-33.9 HA ALA 55 - H LEU 365 far 0 81 0 - 9.1-78.2 HB2 SER 111 - H LEU 365 far 0 98 0 - 9.4-77.2 HA ALA 61 - H LEU 365 far 0 90 0 - 9.4-81.0 HA ARG 108 - H LEU 65 far 0 92 0 - 9.6-32.0 Violated in 4 structures by 0.17 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.96: H GLN 64 + H ARG 66 OK 95 100 100 95 3.3-4.8 3.6/2319=55, 181/4.6=34...(11) H LEU 62 + H ARG 66 OK 31 93 35 96 4.6-7.2 886/945=43, 876/2319=41...(13) HE1 HIS 51 - H ARG 366 far 0 73 0 - 5.9-82.6 H LEU 93 - H ARG 66 far 0 100 0 - 6.2-10.6 Violated in 10 structures by 0.10 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.2-3.2 210=96, 952/941=53...(18) QE PHE 47 + H ARG 66 OK 66 83 90 89 3.5-15.5 316/944=28, 315/943=26...(15) QE PHE 47 - H ARG 366 far 0 83 0 - 5.0-56.5 HH2 TRP 72 - H ARG 66 far 0 98 0 - 7.9-10.9 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + H GLU 67 OK 97 99 100 98 2.2-3.2 209=60, 941/952=54...(18) 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 9 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 73 92 93 86 2.1-5.0 203/4.6=21, 4.0/948=16...(17) HD3 PRO 112 - H ARG 66 far 2 97 3 - 4.2-34.4 HA GLU 113 - H ARG 66 far 0 100 0 - 5.0-30.0 HD3 PRO 112 - H ARG 366 far 0 97 0 - 6.8-76.9 HA LYS 80 - H ARG 66 far 0 99 0 - 7.0-16.7 HA GLU 113 - H ARG 366 far 0 100 0 - 7.7-74.6 HA2 GLY 110 - H ARG 66 far 0 76 0 - 7.7-36.4 HA3 GLY 94 - H ARG 66 far 0 99 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.4-3.6 3.6=100 HA GLN 59 - H ARG 366 far 0 73 0 - 6.4-73.7 HA GLN 59 - H ARG 66 far 0 73 0 - 6.9-11.0 HA LEU 89 - H ARG 66 far 0 100 0 - 7.6-11.2 HA ALA 116 - H ARG 66 far 0 99 0 - 8.5-26.0 HA ALA 115 - H ARG 66 far 0 100 0 - 9.8-29.2 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.96: HA ALA 63 + H ARG 66 OK 92 100 98 95 3.4-5.1 2319=66, 3.6/208=31...(9) HA GLN 64 + H ARG 66 OK 53 90 93 63 3.7-5.3 3.0/208=35, 214/210=27...(5) HD2 PRO 112 - H ARG 66 far 5 60 8 - 4.1-34.8 HD2 PRO 112 - H ARG 366 far 0 60 0 - 7.0-77.0 HA TYR 52 - H ARG 66 far 0 100 0 - 7.6-12.5 HA GLU 114 - H ARG 66 far 0 89 0 - 9.1-30.6 HA ARG 74 - H ARG 66 far 0 63 0 - 9.3-13.1 Violated in 18 structures by 0.28 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.92: HA GLN 64 + H GLU 67 OK 77 99 98 80 3.1-4.5 2453/2468=35...(8) HA ALA 63 + H GLU 67 OK 64 97 83 81 3.4-5.5 2319/210=42, 2422/949=23...(9) HD2 PRO 112 - H GLU 67 far 2 81 3 - 4.6-37.3 HA ARG 74 - H GLU 67 far 0 83 0 - 7.5-11.6 HA PHE 50 - H GLU 67 far 0 60 0 - 7.8-11.6 HD2 PRO 112 - H GLU 367 far 0 81 0 - 9.2-75.7 HA TYR 52 - H GLU 67 far 0 97 0 - 9.7-13.8 HA GLU 114 - H GLU 67 far 0 71 0 - 9.7-33.2 Violated in 3 structures by 0.02 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.7-2.9 2.9=100 HA GLU 76 - H GLU 67 far 0 100 0 - 7.8-17.0 HA GLU 60 - H GLU 67 far 0 63 0 - 8.3-10.3 HA GLU 60 - H GLU 367 far 0 63 0 - 10.0-75.9 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 4 assignments used, quality = 0.81: H LEU 68 + H GLU 67 OK 81 85 100 96 1.9-2.9 963=63, 973/3.3=47...(10) H LEU 89 - H GLU 67 far 0 73 0 - 8.8-11.2 H SER 79 - H GLU 67 far 0 98 0 - 9.3-16.1 H ALA 116 - H GLU 67 far 0 68 0 - 9.4-31.0 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 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 - 8.2-11.6 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 8 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 3.0=100 HD2 PRO 75 - H GLN 71 far 2 99 3 - 4.7-8.1 HA ARG 46 - H GLN 371 far 0 97 0 - 6.1-78.7 HB3 SER 111 - H GLN 71 far 0 100 0 - 6.6-40.2 HB3 SER 79 - H GLN 71 far 0 100 0 - 7.8-15.5 HA PRO 112 - H GLN 71 far 0 96 0 - 8.7-37.5 HA ARG 46 - H GLN 71 far 0 97 0 - 8.7-15.4 HA GLN 91 - H GLN 71 far 0 78 0 - 10.0-15.4 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 = 0.84: HA GLU 67 + H GLN 71 OK 84 89 95 99 3.4-5.9 2481=79, 2.5/2253=67...(8) HA GLU 76 - H GLN 71 far 0 100 0 - 7.7-12.7 Violated in 13 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 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 2 out of 3 assignments used, quality = 0.97: H ARG 70 + H GLN 71 OK 88 95 100 93 2.0-3.2 3.2/276=52, 4.6=42...(10) H LEU 73 + H GLN 71 OK 74 89 100 83 3.5-4.4 315/225=42, 751/275=31...(10) H GLU 41 - H GLN 71 far 0 96 0 - 9.2-17.8 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 4 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 1.9-2.9 224=100, 3453/3.3=54...(13) H ARG 103 - H GLU 99 far 15 98 15 - 5.3-7.1 H ILE 100 - H GLU 399 far 2 100 3 - 5.3-82.9 H ARG 103 - H GLU 399 far 0 98 0 - 7.9-82.4 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.97: H GLU 99 + H ILE 100 OK 97 100 100 97 1.9-2.9 223=74, 3.3/3453=45...(13) H GLU 99 - H ARG 103 far 0 99 0 - 5.3-7.1 H GLU 99 - H ILE 400 far 0 100 0 - 5.3-82.9 H GLU 99 - H ARG 403 far 0 99 0 - 7.9-82.4 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 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...(9) H TYR 52 - H ILE 400 far 0 73 0 - 7.7-75.2 H TYR 52 - H ILE 100 far 0 73 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 3 out of 15 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 89 93 100 96 1.5-2.3 315=66, 750/228=27...(14) H VAL 104 + H ARG 103 OK 86 88 100 98 2.0-2.9 486=70, 728/241=40...(18) H ARG 70 + H TRP 72 OK 48 90 93 57 3.6-4.5 3.6/247=28, 4.6/225=24...(5) H VAL 104 - H ILE 100 far 4 83 5 - 4.2-7.2 H VAL 104 - H ARG 403 far 0 88 0 - 5.1-81.2 H GLY 121 - H ARG 403 far 0 88 0 - 6.3-76.4 H GLU 41 - H TRP 72 far 0 92 0 - 6.6-19.0 H ARG 124 - H ARG 403 far 0 65 0 - 6.7-73.2 H ARG 124 - H ARG 103 far 0 65 0 - 7.3-17.2 H GLY 121 - H ARG 103 far 0 88 0 - 7.5-14.0 H VAL 104 - H ILE 400 far 0 83 0 - 7.8-82.5 H ARG 124 - H ILE 100 far 0 60 0 - 8.1-15.5 H ARG 124 - H ILE 400 far 0 60 0 - 8.7-73.3 H GLY 121 - H ILE 400 far 0 83 0 - 9.1-76.5 H GLY 121 - H ILE 100 far 0 83 0 - 9.1-18.7 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 7 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.1-3.7 1.8/229=74, 2640=69...(12) QB TYR 52 - H ILE 400 far 2 75 3 - 4.9-57.4 QB TYR 52 - H ILE 100 far 0 75 0 - 6.9-9.0 HD3 ARG 78 - H TRP 72 far 0 100 0 - 7.8-15.6 HB2 ASP 37 - H TRP 72 far 0 71 0 - 7.9-23.4 QB TYR 52 - H ARG 403 far 0 80 0 - 7.9-56.1 QB TYR 52 - H ARG 103 far 0 80 0 - 8.9-11.5 Violated in 4 structures by 0.08 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 5 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 - 5.0-15.8 QD ARG 123 - H ILE 400 far 0 90 0 - 5.6-58.7 QD ARG 123 - H ARG 103 far 0 94 0 - 5.9-15.0 QD ARG 123 - H ARG 403 far 0 94 0 - 6.5-58.6 Violated in 13 structures by 0.18 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 2 out of 9 assignments used, quality = 0.98: H ALA 102 + H ARG 103 OK 89 98 100 91 2.1-2.9 2.9/242=44, 458=41...(16) H ALA 102 + H ILE 100 OK 79 96 93 90 3.4-4.7 458=40, 457/4.5=24...(16) H GLY 106 - H ARG 103 far 5 99 5 - 4.5-5.9 H GLY 106 - H ARG 403 far 0 99 0 - 4.7-80.3 H ALA 102 - H ILE 400 far 0 96 0 - 5.1-81.8 H ALA 102 - H ARG 403 far 0 98 0 - 6.2-80.4 H GLY 106 - H ILE 400 far 0 97 0 - 7.4-81.5 H LEU 84 - H TRP 72 far 0 63 0 - 7.6-9.6 H GLY 106 - H ILE 100 far 0 97 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 2 out of 11 assignments used, quality = 0.97: H GLN 101 + H ILE 100 OK 91 95 100 97 2.0-3.1 454=45, 474/3.0=34...(20) H GLN 101 + H ARG 103 OK 70 92 88 88 3.8-4.5 454=39, 1793/3.6=25...(16) H LEU 68 - H TRP 72 far 0 90 0 - 4.9-7.9 H GLN 101 - H ARG 403 far 0 92 0 - 5.8-79.3 H GLN 101 - H ILE 400 far 0 95 0 - 6.1-80.7 H GLN 59 - H ILE 400 far 0 83 0 - 6.9-81.5 H GLN 59 - H ARG 403 far 0 79 0 - 7.6-80.2 H GLY 127 - H ARG 103 far 0 79 0 - 8.0-22.7 H ALA 116 - H ILE 100 far 0 100 0 - 9.3-16.7 H LEU 89 - H TRP 72 far 0 90 0 - 9.6-13.1 H ALA 116 - H ARG 103 far 0 98 0 - 9.7-14.1 Violated in 1 structures by 0.01 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 5 out of 35 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 97 98 100 99 1.6-3.8 1617/3.0=43, 4.0=40...(30) QD1 ILE 100 + H ILE 100 OK 95 97 100 99 1.4-4.4 2.1/233=48, 2.1/3492=40...(25) QQG VAL 104 + H ARG 103 OK 55 81 70 97 3.3-4.6 1.9/241=67, 3.2/486=40...(22) QG2 ILE 100 + H ARG 103 OK 45 96 55 85 3.3-5.9 1676/486=21, 3.2/238=19...(22) ?HB3 LEU 73 + H TRP 72 OK 29 89 90 36 3.5-4.5 1004/291=13, 2555/247=10...(6) QD1 LEU 122 - H ARG 103 poor 18 75 43 58 3.2-8.9 4007/3560=14, 3994=12...(12) QG2 ILE 100 - H ILE 400 far 17 98 18 - 2.1-50.7 QD1 ILE 100 - H ARG 103 far 16 94 18 - 2.4-6.5 QD2 LEU 122 - H ILE 100 far 13 76 18 - 3.7-13.6 QD2 LEU 122 - H ARG 103 far 13 73 18 - 3.5-10.3 QD1 ILE 100 - H ILE 400 far 12 97 13 - 2.5-51.4 QD1 ILE 100 - H ARG 403 far 9 94 10 - 2.8-51.4 QD1 LEU 122 - H ILE 100 poor 9 78 30 40 3.5-12.4 4005/3.0=17, 3994=9...(10) QQG VAL 104 - H ARG 403 far 4 81 5 - 2.8-32.3 QD1 LEU 122 - H ARG 403 far 4 75 5 - 2.9-48.5 HB3 LEU 96 - H ILE 100 far 3 60 5 - 4.2-7.3 QG2 ILE 100 - H ARG 403 far 2 96 3 - 4.4-49.6 QQG VAL 104 - H ILE 100 far 2 85 3 - 4.3-7.4 QD1 LEU 122 - H ILE 400 far 2 78 3 - 4.4-48.5 QD2 LEU 122 - H ARG 403 far 2 73 3 - 2.9-46.9 HB3 LEU 96 - H ILE 400 far 0 60 0 - 4.6-77.0 QD2 LEU 122 - H ILE 400 far 0 76 0 - 4.8-46.9 QD2 LEU 118 - H ARG 103 far 0 70 0 - 5.0-10.7 QG1 VAL 77 - H TRP 72 far 0 83 0 - 5.2-13.2 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.3-8.7 QD2 LEU 118 - H ILE 100 far 0 73 0 - 5.5-14.1 QG2 VAL 77 - H TRP 72 far 0 89 0 - 5.5-11.8 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.8-8.9 QQG VAL 104 - H ILE 400 far 0 85 0 - 6.0-33.2 HB3 LEU 96 - H ARG 403 far 0 57 0 - 6.1-75.6 QD2 LEU 118 - H ARG 403 far 0 70 0 - 6.5-47.7 QG1 VAL 88 - H TRP 72 far 0 77 0 - 8.0-10.5 QG1 VAL 88 - H ILE 100 far 0 90 0 - 8.6-15.0 QG1 VAL 88 - H ARG 103 far 0 87 0 - 8.9-16.2 QQG VAL 104 - H TRP 72 far 0 71 0 - 9.5-22.0 Violated in 4 structures by 0.02 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.9-4.6 1.8/3492=62, 3490=58...(19) HG13 ILE 100 - H ARG 103 far 17 98 18 - 4.0-6.6 HG13 ILE 100 - H ARG 403 far 5 98 5 - 3.9-81.9 HG13 ILE 100 - H ILE 400 far 2 100 3 - 4.3-83.0 HG3 LYS 80 - H ARG 103 far 0 97 0 - 8.1-29.2 HG3 LYS 80 - H TRP 72 far 0 89 0 - 8.3-14.4 Violated in 17 structures by 0.39 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 96 + H ILE 100 OK 89 92 98 100 3.6-5.9 1609/4.0=70, 3463/4.0=48...(17) QD1 LEU 96 + H ARG 103 OK 86 89 98 100 4.3-5.9 3589/241=66, 725/486=64...(15) QD1 LEU 96 - H ARG 403 far 7 89 8 - 4.1-47.4 QD1 LEU 96 - H ILE 400 far 5 92 5 - 3.9-48.4 Violated in 7 structures by 0.15 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 26 assignments used, quality = 0.98: HB ILE 100 + H ILE 100 OK 97 100 100 97 2.2-3.6 4.0=38, 2.9/233=37...(23) HG2 ARG 103 + H ARG 103 OK 53 87 65 93 2.1-4.6 448/3.8=32, 1.8/3562=31...(16) HB ILE 100 - H ILE 400 far 10 100 10 - 3.4-81.4 HB ILE 100 - H ARG 403 far 5 99 5 - 3.3-80.0 HB ILE 100 - H ARG 103 far 5 99 5 - 3.8-6.2 HG2 ARG 103 - H ARG 403 far 0 87 0 - 4.5-79.1 HG2 ARG 123 - H ILE 100 far 0 100 0 - 4.5-17.5 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.7-7.6 HG LEU 87 - H TRP 72 far 0 87 0 - 5.2-8.5 HB3 ARG 74 - H TRP 72 far 0 71 0 - 5.2-7.6 HG2 ARG 123 - H ARG 103 far 0 98 0 - 5.3-15.3 HG2 ARG 123 - H ARG 403 far 0 98 0 - 5.9-77.3 HG2 ARG 103 - H ILE 400 far 0 90 0 - 6.0-79.0 HB3 ARG 124 - H ARG 103 far 0 83 0 - 6.2-18.8 HG LEU 84 - H TRP 72 far 0 90 0 - 6.5-9.6 HB3 ARG 124 - H ILE 100 far 0 87 0 - 6.5-17.3 HG2 ARG 123 - H ILE 400 far 0 100 0 - 7.1-77.3 HB3 GLU 41 - H TRP 72 far 0 67 0 - 7.4-20.1 HG3 PRO 112 - H TRP 72 far 0 89 0 - 7.9-40.5 HG LEU 86 - H TRP 72 far 0 84 0 - 8.0-11.3 HB3 ARG 124 - H ARG 403 far 0 83 0 - 8.1-70.9 HB3 GLU 53 - H ILE 100 far 0 68 0 - 8.4-15.5 HB3 GLU 53 - H ARG 403 far 0 65 0 - 8.9-77.0 HB3 GLU 53 - H ILE 400 far 0 68 0 - 9.4-78.5 HG2 GLN 91 - H TRP 72 far 0 67 0 - 9.4-12.5 HB3 ARG 124 - H ILE 400 far 0 87 0 - 9.5-71.0 Violated in 7 structures by 0.12 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 3 out of 13 assignments used, quality = 0.97: HG12 ILE 100 + H ILE 100 OK 94 100 95 99 1.7-4.7 1.8/233=59, 3492=56...(20) QB ALA 43 + H TRP 72 OK 36 51 88 80 2.8-10.2 1652=35, 1632/3.0=30...(9) QG ARG 74 + H TRP 72 OK 27 89 55 55 3.7-7.3 1265/2671=25, 286/193=24 HG12 ILE 100 - H ARG 103 far 5 98 5 - 4.0-7.0 HB3 LEU 122 - H ARG 403 far 5 93 5 - 2.7-75.1 ?HB3 LEU 73 - H TRP 72 lone 4 41 95 9 3.5-4.5 286/193=8, 1265/2671=1 HG12 ILE 100 - H ILE 400 far 2 100 3 - 4.4-82.3 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.8-13.5 HG12 ILE 100 - H ARG 403 far 0 98 0 - 5.3-81.0 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.3-14.6 HB3 LEU 122 - H ILE 400 far 0 96 0 - 6.1-75.1 QG ARG 66 - H TRP 72 far 0 85 0 - 7.2-9.7 QB ALA 43 - H TRP 372 far 0 51 0 - 7.6-44.6 Violated in 10 structures by 0.11 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 9 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.7-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 87 98 98 91 2.9-4.3 3496=27, 737/486=24...(15) HD2 PRO 75 - H TRP 72 far 4 78 5 - 3.6-7.1 HA ILE 100 - H ILE 400 far 0 100 0 - 4.6-82.0 HA ILE 100 - H ARG 403 far 0 98 0 - 4.7-82.0 HB3 SER 79 - H TRP 72 far 0 73 0 - 7.5-15.7 HB3 SER 111 - H TRP 72 far 0 67 0 - 8.3-41.2 HA PHE 92 - H ILE 100 far 0 78 0 - 8.4-13.1 HA PHE 92 - H ILE 400 far 0 78 0 - 8.6-74.3 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 3 out of 16 assignments used, quality = 0.99: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.7-2.9 3.0=97, 3.6/486=34...(11) HA GLU 99 + H ILE 100 OK 78 87 100 89 3.3-3.6 3.6=55, 3.0/224=34...(9) HA PRO 98 + H ILE 100 OK 46 97 60 78 3.7-4.9 3.5/224=29, 3438/4.5=19...(12) HA GLU 99 - H ARG 103 far 11 90 13 - 3.9-6.7 HA ARG 103 - H ILE 400 far 2 89 3 - 4.4-79.7 HA GLU 99 - H ILE 400 far 2 87 3 - 3.8-80.6 HA ARG 103 - H ARG 403 far 0 92 0 - 4.5-79.8 HA PRO 98 - H ARG 103 far 0 99 0 - 4.5-6.9 HA PRO 98 - H ILE 400 far 0 97 0 - 4.6-82.3 HA ARG 103 - H ILE 100 far 0 89 0 - 6.2-8.3 HA GLU 99 - H ARG 403 far 0 90 0 - 6.8-80.6 HA PRO 98 - H ARG 403 far 0 99 0 - 7.0-80.9 HA LEU 118 - H ARG 103 far 0 71 0 - 7.1-14.8 HA LEU 118 - H ARG 403 far 0 71 0 - 7.2-75.5 HA LEU 118 - H ILE 100 far 0 68 0 - 7.3-19.4 HA GLU 76 - H TRP 72 far 0 60 0 - 7.6-11.6 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 3 out of 16 assignments used, quality = 1.00: QD ARG 103 + H ARG 103 OK 96 99 98 99 1.8-4.5 3552/3.0=45, 3560=41...(18) HD3 PRO 97 + H ILE 100 OK 82 99 88 95 3.4-5.0 3378/4.0=32, 228/56=27...(14) HA LEU 73 + H TRP 72 OK 66 95 85 83 4.3-5.0 3.0/315=42, 3.6/291=32...(9) HD2 ARG 70 - H TRP 72 far 11 90 13 - 4.4-7.7 QD ARG 103 - H ILE 100 far 7 97 8 - 4.1-7.7 QD ARG 103 - H ARG 403 far 2 99 3 - 2.7-58.0 HD3 PRO 97 - H ILE 400 far 2 99 3 - 4.4-80.1 QD ARG 124 - H ILE 100 far 2 85 3 - 4.6-17.1 QD ARG 46 - H TRP 372 far 2 82 3 - 4.8-60.1 QD ARG 46 - H TRP 72 far 2 82 3 - 4.8-15.3 QD ARG 124 - H ARG 103 far 0 89 0 - 5.0-17.8 QD ARG 103 - H ILE 400 far 0 97 0 - 5.2-57.9 HD3 PRO 97 - H ARG 403 far 0 100 0 - 6.0-78.8 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.0-8.4 QD ARG 124 - H ILE 400 far 0 85 0 - 7.9-50.3 QD ARG 124 - H ARG 403 far 0 89 0 - 9.3-50.3 Violated in 9 structures by 0.09 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 35 assignments used, quality = 0.00: QB ARG 70 - H TRP 72 poor 17 60 28 - 4.1-5.0 HB VAL 104 - H ARG 103 poor 16 95 23 74 3.9-5.2 728/486=34, 3577/495=17...(11) HB3 GLN 101 - H ILE 100 far 15 99 15 - 3.9-6.1 HB3 GLN 101 - H ARG 103 far 5 100 5 - 3.2-5.5 HB3 GLN 101 - H ILE 400 far 0 99 0 - 4.4-78.8 HB VAL 104 - H ARG 403 far 0 95 0 - 4.7-79.8 HB VAL 104 - H ILE 100 far 0 92 0 - 4.7-8.4 HG LEU 122 - H ARG 403 far 0 87 0 - 5.0-76.9 QB ARG 46 - H TRP 72 far 0 55 0 - 5.2-13.2 QB ARG 123 - H ILE 100 far 0 77 0 - 5.4-15.5 HG LEU 122 - H ILE 100 far 0 83 0 - 5.5-14.4 HB3 PRO 126 - H ARG 103 far 0 60 0 - 5.6-22.1 HB3 GLN 101 - H ARG 403 far 0 100 0 - 5.8-77.5 HG LEU 122 - H ARG 103 far 0 87 0 - 6.0-12.5 QB ARG 123 - H ILE 400 far 0 77 0 - 6.0-56.9 QB ARG 123 - H ARG 103 far 0 81 0 - 6.5-14.0 HG LEU 122 - H ILE 400 far 0 83 0 - 6.7-76.9 QB ARG 123 - H ARG 403 far 0 81 0 - 6.8-56.8 HG LEU 118 - H ARG 403 far 0 87 0 - 7.0-78.7 HB2 LEU 93 - H ARG 103 far 0 78 0 - 7.1-12.2 HG LEU 118 - H ARG 103 far 0 87 0 - 7.3-12.5 QB ARG 46 - H TRP 372 far 0 55 0 - 7.3-58.7 HG LEU 118 - H ILE 100 far 0 83 0 - 7.7-16.5 HB3 GLU 125 - H ARG 403 far 0 89 0 - 7.7-73.8 HB3 GLU 125 - H ARG 103 far 0 89 0 - 8.3-18.6 HB2 GLU 53 - H ILE 100 far 0 77 0 - 8.3-15.6 HB VAL 104 - H ILE 400 far 0 92 0 - 8.5-81.0 HB2 LEU 93 - H ILE 100 far 0 75 0 - 8.5-12.0 HB2 LEU 93 - H ARG 403 far 0 78 0 - 8.7-72.0 HB2 LEU 65 - H TRP 72 far 0 93 0 - 9.0-12.2 HB3 PRO 126 - H ILE 100 far 0 57 0 - 9.0-20.2 HB2 GLU 53 - H ILE 400 far 0 77 0 - 9.2-80.1 HB3 GLU 125 - H ILE 400 far 0 85 0 - 9.3-74.0 HB2 GLU 53 - H ARG 403 far 0 81 0 - 9.5-78.6 HB2 LEU 93 - H ILE 400 far 0 75 0 - 9.7-73.3 Violated in 20 structures by 0.78 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 12 assignments used, quality = 0.92: QB ALA 102 + H ARG 103 OK 92 100 100 92 2.6-3.0 1794=62, 3558/3.0=35...(10) QB ALA 102 - H ILE 100 poor 16 98 25 65 4.1-5.9 2.9/230=22, 1793/4.5=21...(9) QB ALA 102 - H ARG 403 far 5 100 5 - 3.2-51.6 QB ALA 102 - H ILE 400 far 5 98 5 - 3.3-51.5 HB3 LEU 118 - H ARG 403 far 0 76 0 - 6.6-76.7 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.8-13.6 QB ALA 42 - H TRP 72 far 0 95 0 - 7.1-12.5 HB3 LEU 118 - H ILE 100 far 0 73 0 - 7.4-18.4 QB ALA 55 - H ARG 403 far 0 97 0 - 7.9-52.0 QB ALA 55 - H ILE 400 far 0 95 0 - 8.2-53.3 QB ALA 55 - H ILE 100 far 0 95 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 2 out of 13 assignments used, quality = 0.95: QG GLU 99 + H ILE 100 OK 91 93 100 97 1.8-4.2 2.1/3453=56, 3450=47...(10) HG2 GLN 101 + H ILE 100 OK 44 78 65 87 3.0-6.7 4109/4.5=25, 3.0/3532=23...(15) QG GLU 99 - H ARG 403 far 14 90 15 - 4.2-61.6 HG2 GLN 101 - H ARG 103 far 13 75 18 - 4.0-6.5 QG GLU 99 - H ILE 400 poor 8 93 33 26 3.4-61.6 3450=7, 2.1/3453=5...(6) QG GLU 99 - H ARG 103 far 0 90 0 - 5.2-7.7 HB2 LEU 87 - H TRP 72 far 0 58 0 - 5.7-9.5 HG2 GLN 101 - H ILE 400 far 0 78 0 - 6.3-79.8 HG2 GLN 101 - H ARG 403 far 0 75 0 - 6.7-78.4 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.5-9.7 HB VAL 88 - H TRP 72 far 0 49 0 - 7.7-14.1 HB VAL 88 - H ARG 103 far 0 57 0 - 9.1-20.8 HB VAL 88 - H ILE 100 far 0 60 0 - 9.3-19.5 Violated in 2 structures by 0.03 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.99: HA GLN 101 + H ARG 103 OK 93 97 98 99 3.3-4.8 738/486=51, 3598/241=45...(16) HA GLN 101 + H ILE 100 OK 82 94 90 97 4.6-5.5 2.9/231=41, 3522=31...(15) HA GLN 101 - H ARG 403 far 2 97 3 - 3.6-78.2 HA GLN 101 - H ILE 400 far 2 94 3 - 4.3-79.4 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.0-11.1 HD3 PRO 109 - H ILE 100 far 0 62 0 - 9.3-16.2 HD3 PRO 109 - H ARG 403 far 0 65 0 - 9.8-76.0 Violated in 13 structures by 0.17 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 3 out of 31 assignments used, quality = 0.98: HD2 PRO 97 + H ILE 100 OK 81 97 85 98 3.7-5.5 3375/3492=40...(13) HD3 PRO 98 + H ILE 100 OK 70 94 90 82 4.2-5.8 3.8/3416=32, 3445/224=30...(11) HA VAL 104 + H ARG 103 OK 63 65 98 99 4.6-5.5 3.0/241=81, 3.0/486=74...(10) HA GLU 54 - H ILE 100 far 5 97 5 - 5.2-13.2 HA GLU 54 - H ARG 403 far 2 99 3 - 4.6-80.6 HD3 PRO 58 - H ARG 403 far 2 98 3 - 5.1-81.9 HD2 PRO 97 - H ILE 400 far 2 97 3 - 5.1-79.9 HD3 PRO 58 - H ILE 400 far 2 96 3 - 5.2-83.3 HD3 PRO 98 - H ILE 400 far 2 94 3 - 4.8-83.1 HA VAL 104 - H ARG 403 far 2 65 3 - 3.3-80.7 HA GLU 54 - H ILE 400 far 0 97 0 - 5.7-82.1 HD2 PRO 97 - H ARG 103 far 0 99 0 - 5.9-9.6 HD2 PRO 126 - H ARG 103 far 0 100 0 - 6.0-21.7 HD3 PRO 112 - H TRP 72 far 0 78 0 - 6.3-41.9 HA ARG 66 - H TRP 72 far 0 65 0 - 6.4-8.3 HA VAL 104 - H ILE 100 far 0 62 0 - 6.4-9.6 HD2 PRO 97 - H ARG 403 far 0 99 0 - 6.7-78.5 HD3 PRO 98 - H ARG 403 far 0 97 0 - 7.2-81.6 HA ARG 48 - H TRP 372 far 0 90 0 - 7.3-76.5 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.5-20.3 QA GLY 128 - H ARG 103 far 0 93 0 - 7.6-22.3 HD3 PRO 58 - H ILE 100 far 0 96 0 - 7.6-15.2 HD3 PRO 98 - H ARG 103 far 0 97 0 - 7.7-9.7 HA VAL 104 - H ILE 400 far 0 62 0 - 7.8-81.9 QA GLY 128 - H ILE 100 far 0 90 0 - 7.8-21.7 HD3 PRO 58 - H ARG 103 far 0 98 0 - 7.9-13.9 HA GLU 54 - H ARG 103 far 0 99 0 - 8.2-17.3 HA ARG 48 - H TRP 72 far 0 90 0 - 8.6-12.8 HD2 PRO 40 - H TRP 372 far 0 72 0 - 9.5-69.4 HD2 PRO 126 - H ILE 100 far 0 99 0 - 9.7-18.9 HA GLU 81 - H TRP 72 far 0 91 0 - 9.9-14.2 Violated in 15 structures by 0.13 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 2 out of 9 assignments used, quality = 0.87: HB2 PRO 97 + H ILE 100 OK 76 77 100 98 2.6-4.1 3416=41, 2.3/3419=41...(13) HB2 CYS 69 + H TRP 72 OK 48 95 78 66 4.2-5.9 3.0/247=56, 4.7/226=10...(5) HB2 PRO 97 - H ILE 400 far 12 77 15 - 4.4-83.1 HD3 ARG 44 - H TRP 72 far 2 94 3 - 5.5-10.7 HG2 MET 83 - H TRP 72 far 0 92 0 - 6.8-9.4 HB2 PRO 97 - H ARG 103 far 0 81 0 - 6.9-9.0 HB2 PRO 97 - H ARG 403 far 0 81 0 - 7.2-81.6 HD3 ARG 44 - H TRP 372 far 0 94 0 - 9.0-70.8 HB3 PHE 50 - H ILE 100 far 0 94 0 - 9.7-17.2 Violated in 2 structures by 0.01 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.93: HA CYS 69 + H TRP 72 OK 93 100 100 93 2.9-4.0 2553/228=45, 2538=40...(9) HD2 ARG 66 - H TRP 72 far 0 76 0 - 7.1-12.3 HB2 PHE 92 - H ILE 100 far 0 85 0 - 8.2-14.2 HB2 PHE 92 - H ARG 103 far 0 90 0 - 8.9-15.3 HB2 PHE 92 - H ILE 400 far 0 85 0 - 10.0-74.5 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 2 out of 6 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 55 63 100 88 5.0-5.0 5.0=55, 207/262=23...(13) QE PHE 47 - HE1 TRP 72 far 2 100 3 - 5.4-16.1 H TRP 72 - HE1 TRP 72 far 2 73 3 - 4.9-6.6 QE PHE 47 - HE1 TRP 372 far 0 100 0 - 7.7-54.0 H GLU 67 - HE1 TRP 72 far 0 87 0 - 9.8-13.3 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 4 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 H LEU 86 - HE1 TRP 72 far 0 95 0 - 6.3-7.7 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 6.6-19.0 HZ PHE 47 - HE1 TRP 372 far 0 100 0 - 9.0-72.1 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.21: HA LEU 87 + HE1 TRP 72 OK 21 85 25 98 3.9-8.1 3.0/252=77, 121/2.8=77...(5) Violated in 19 structures by 1.93 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 6 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 92 93 100 99 4.8-5.3 5.3=71, 220/2.6=51...(11) QB PRO 40 + HE1 TRP 72 OK 84 95 90 99 3.3-19.5 1567/2.6=68, ~221=59...(11) HA ARG 44 + HE1 TRP 72 OK 38 90 43 99 3.8-14.4 3.0/256=52, 4.0/263=45...(14) HD3 ARG 78 - HE1 TRP 72 far 4 76 5 - 4.6-18.4 QB PRO 40 - HE1 TRP 372 far 2 95 3 - 5.4-51.5 HA ARG 44 - HE1 TRP 372 far 2 90 3 - 5.1-74.2 Violated in 2 structures by 0.04 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.23: HB2 LEU 87 + HE1 TRP 72 OK 23 57 43 96 3.8-8.8 3.0/250=57, 3052/259=48...(10) HG3 GLU 76 - HE1 TRP 72 far 9 95 10 - 4.2-15.6 HG2 GLU 41 - HE1 TRP 72 far 8 85 10 - 4.1-25.5 HB VAL 88 - HE1 TRP 72 far 0 68 0 - 7.7-13.6 HG2 GLU 41 - HE1 TRP 372 far 0 85 0 - 8.5-70.4 Violated in 19 structures by 2.01 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.72: HD3 ARG 44 + HE1 TRP 72 OK 72 78 93 100 1.9-13.8 ~185=55, 3.0/263=54...(14) HG2 MET 83 - HE1 TRP 72 poor 15 98 28 54 3.7-8.3 2949/262=39, 3.3/264=12...(4) HB2 CYS 69 - HE1 TRP 72 far 9 92 10 - 4.4-8.7 HD3 ARG 44 - HE1 TRP 372 far 2 78 3 - 4.0-72.9 Violated in 2 structures by 0.58 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.97: HB3 LEU 86 + HE1 TRP 72 OK 97 99 98 100 4.2-6.2 191/2.8=86, 3.1/260=73...(21) ?HB3 LEU 73 - HE1 TRP 72 lone 3 83 88 4 4.4-6.6 3051/259=3 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 8.6-14.1 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 9.5-12.8 Violated in 14 structures by 0.49 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 8 assignments used, quality = 0.46: HB2 ARG 44 + HE1 TRP 72 OK 46 89 53 99 4.7-16.8 3.0/263=64, 3.6/253=57...(11) ?HB3 LEU 73 - HE1 TRP 72 lone 5 60 98 8 4.4-6.6 1645/264=4, 2946/253=3 HB3 LEU 68 - HE1 TRP 72 far 2 100 3 - 6.4-11.8 HB2 ARG 44 - HE1 TRP 372 far 2 89 3 - 5.0-73.5 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 6.8-16.5 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 7.5-13.7 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 8.2-10.9 QG ARG 108 - HE1 TRP 72 far 0 98 0 - 9.0-33.5 Violated in 19 structures by 2.13 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 10 assignments used, quality = 0.89: QB ALA 43 + HE1 TRP 72 OK 89 99 90 100 4.9-14.6 223/2.6=98, 2633/5.3=54...(10) QG ARG 74 - HE1 TRP 72 far 9 60 15 - 5.5-9.8 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 6.9-11.5 QB ALA 43 - HE1 TRP 372 far 0 99 0 - 7.5-44.5 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 8.4-18.9 HG2 LYS 80 - HE1 TRP 72 far 0 99 0 - 8.9-14.4 HG LEU 45 - HE1 TRP 372 far 0 100 0 - 9.4-77.2 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 9.6-12.9 QB ALA 95 - HE1 TRP 72 far 0 100 0 - 10.0-14.8 Violated in 17 structures by 1.22 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 86 + HE1 TRP 72 OK 97 100 98 100 2.4-5.8 2.1/260=72, 193/2.8=71...(19) ?HB3 LEU 73 + HE1 TRP 72 OK 26 100 53 49 4.4-6.6 224/2.6=31, 8187/262=23 QG2 VAL 77 - HE1 TRP 72 far 7 99 8 - 3.4-13.9 QG1 VAL 77 - HE1 TRP 72 far 7 98 8 - 3.0-15.1 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 8.2-10.9 Violated in 2 structures by 0.03 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 86 + HE1 TRP 72 OK 90 92 98 100 1.9-4.3 225/2.6=79, 194/2.8=72...(19) ?HB3 LEU 73 - HE1 TRP 72 lone 1 91 65 2 4.4-6.6 225/2.6=1 Violated in 1 structures by 0.08 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HE1 TRP 72 OK 98 98 100 100 3.4-5.2 2.1/262=70, ~227=53...(22) HB3 ARG 44 + HE1 TRP 72 OK 69 100 70 99 3.4-15.2 1.8/256=63, 3.0/263=55...(15) ?HB3 LEU 73 - HE1 TRP 72 poor 10 41 73 35 4.4-6.6 1777/262=20, 283/7.6=8...(5) HB3 ARG 44 - HE1 TRP 372 far 2 100 3 - 4.5-72.1 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 1.8-3.8 1791=95, 198/2.8=86...(22) Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.92: HG3 ARG 44 + HE1 TRP 72 OK 92 100 93 100 2.1-16.7 199/2.8=88, 3.0/1836=67...(16) HG3 ARG 44 - HE1 TRP 372 far 2 100 3 - 3.1-74.7 Violated in 4 structures by 0.78 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 4 out of 11 assignments used, quality = 0.98: HG LEU 86 + HE1 TRP 72 OK 86 90 95 100 4.2-7.0 2.1/260=83, 2.1/259=67...(20) HB2 LEU 86 + HE1 TRP 72 OK 57 71 80 100 4.1-6.6 1.8/255=77, 3.1/260=71...(19) QE MET 83 + HE1 TRP 72 OK 52 90 75 76 1.9-6.8 2937/262=52, 1635/261=27...(7) HG LEU 87 + HE1 TRP 72 OK 48 85 58 99 3.7-8.3 3.0/252=69, ~192=58...(11) HB3 GLU 41 - HE1 TRP 72 far 7 99 8 - 4.0-23.4 HG2 ARG 78 - HE1 TRP 72 far 2 81 3 - 6.3-17.2 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 6.7-11.4 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 7.4-10.3 HB3 GLU 41 - HE1 TRP 372 far 0 99 0 - 7.8-73.2 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 8.0-10.1 QB ARG 48 - HE1 TRP 372 far 0 99 0 - 8.1-58.2 Violated in 0 structures by 0.00 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.1-3.7 3.5=100 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 7.4-12.9 HA ARG 44 - HE22 GLN 371 far 0 83 0 - 7.8-76.6 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 8.0-11.6 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.6-11.3 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 5 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-3.4 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 7.3-12.2 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.6-11.8 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.4-11.2 HA ARG 44 - HE21 GLN 371 far 0 83 0 - 8.5-74.9 Violated in 1 structures by 0.01 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 2.1-4.1 3.5=100 Violated in 3 structures by 0.02 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.95: HG3 GLU 67 + HE22 GLN 71 OK 95 100 95 100 2.6-6.5 270/1.7=81, 1.8/2471=64...(9) HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 6.2-10.2 HG3 GLU 76 - HE22 GLN 71 far 0 60 0 - 7.6-19.2 HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 9.1-20.5 Violated in 3 structures by 0.15 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 2.3-3.9 3.5=100 Violated in 4 structures by 0.03 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.92: HG3 GLU 67 + HE21 GLN 71 OK 92 100 93 100 2.0-6.2 2469=70, 268/1.7=69...(9) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 6.8-10.5 HG3 GLU 76 - HE21 GLN 71 far 0 60 0 - 7.6-18.2 HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 8.5-19.3 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 10.0-15.0 Violated in 10 structures by 0.38 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.6-2.4 2624=78, 2.5/275=66...(11) QB PRO 40 - H GLN 71 far 0 76 0 - 5.2-14.8 HA ARG 44 - H GLN 71 far 0 83 0 - 6.7-10.6 QB PRO 40 - H GLN 371 far 0 76 0 - 8.2-50.1 HA ARG 44 - H GLN 371 far 0 83 0 - 10.0-72.1 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.9-3.6 2628=79, 1.8/271=79...(8) HG2 GLU 113 - H GLN 71 far 0 60 0 - 8.0-37.1 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 2 out of 3 assignments used, quality = 0.97: HD3 ARG 70 + H GLN 71 OK 94 97 98 100 2.1-5.9 3.2/276=79, 1.8/274=78...(13) HD3 PRO 75 + H GLN 71 OK 48 71 75 91 4.8-7.9 2688/3.6=44, 4.8/286=40...(8) HD2 ARG 44 - H GLN 71 far 0 57 0 - 7.8-12.4 Violated in 10 structures by 0.22 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.80: HD2 ARG 70 + H GLN 71 OK 80 81 100 100 2.3-5.7 3.2/276=79, 3.0/285=71...(13) HB2 PHE 47 - H GLN 71 poor 15 73 20 - 5.2-16.1 QD ARG 46 - H GLN 71 far 5 100 5 - 4.9-14.1 QD ARG 46 - H GLN 371 far 2 100 3 - 5.9-59.3 HA LEU 73 - H GLN 71 far 0 93 0 - 6.4-7.2 HB2 PHE 47 - H GLN 371 far 0 73 0 - 8.6-74.8 Violated in 9 structures by 0.25 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 99 2.2-2.9 3.2=89, 2.5/271=50...(10) QB GLU 67 - H GLN 71 far 7 98 8 - 3.6-6.8 HG3 MET 83 - H GLN 71 far 0 85 0 - 7.2-11.7 HG3 PRO 40 - H GLN 71 far 0 83 0 - 7.4-18.8 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.2-12.1 HG3 PRO 40 - H GLN 371 far 0 83 0 - 9.3-66.8 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.67: QB ARG 70 + H GLN 71 OK 67 71 100 94 2.0-3.0 4.0=58, 2.5/285=45...(13) QG PRO 75 - H GLN 71 far 7 89 8 - 4.4-8.5 QB GLU 76 - H GLN 71 far 0 95 0 - 7.2-12.4 HB2 GLU 113 - H GLN 71 far 0 95 0 - 8.4-37.9 Violated in 1 structures by 0.01 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.92: ?HB3 LEU 73 + H GLN 71 OK 77 96 98 83 4.5-6.1 2573/4.0=38, 2572/5.0=35...(8) QD1 LEU 84 + H GLN 71 OK 63 93 68 100 4.6-7.1 8322=75, 2996/3.6=74...(11) QD1 LEU 87 - H GLN 71 poor 14 93 48 32 4.3-7.4 990/4.6=14, 1933/278=14...(5) QD1 LEU 65 - H GLN 71 far 0 100 0 - 7.3-10.9 QD2 LEU 45 - H GLN 71 far 0 73 0 - 8.4-13.4 QD2 LEU 45 - H GLN 371 far 0 73 0 - 8.8-47.8 QD2 LEU 89 - H GLN 71 far 0 90 0 - 9.2-15.2 Violated in 13 structures by 0.21 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.96: ?HB3 LEU 73 + H GLN 71 OK 91 100 95 95 4.5-6.1 1904/3.6=69...(9) QD2 LEU 68 + H GLN 71 OK 60 100 65 92 4.8-6.6 809/2516=66, 2507/271=38...(6) QD2 LEU 87 - H GLN 71 poor 8 60 35 37 4.4-7.2 8227/225=18...(4) HG LEU 65 - H GLN 71 far 0 99 0 - 8.1-11.7 Violated in 16 structures by 0.35 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.1-4.1 3.9=100 QB GLU 67 + HE21 GLN 71 OK 83 98 85 99 1.9-5.8 2.5/270=69, 2.5/2473=64...(10) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.5-11.5 HG3 MET 83 - HE21 GLN 71 far 0 85 0 - 9.0-14.6 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 9.8-15.2 Violated in 3 structures by 0.02 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 3 assignments used, quality = 1.00: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 2.8-4.5 3.9=100 QB GLU 67 + HE22 GLN 71 OK 90 98 93 99 2.1-5.6 2.5/268=68, 2.5/2471=59...(10) HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.8-10.7 Violated in 2 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 = 0.94: QD2 LEU 68 + HE22 GLN 71 OK 94 100 98 97 2.3-6.2 282/1.7=71, 2451/268=49...(6) QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 6.9-10.4 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.2-13.2 Violated in 8 structures by 0.36 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 2.0-5.2 281/1.7=88, 2451/270=59...(6) QD2 LEU 87 - HE21 GLN 71 far 3 60 5 - 6.0-9.9 ?HB3 LEU 73 - HE21 GLN 71 far 2 100 3 - 6.1-9.9 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 8.4-12.2 Violated in 2 structures by 0.04 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 9 assignments used, quality = 0.88: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 2.7-5.3 2.1/1341=81, 4.3/315=73...(14) ?HB3 LEU 73 + H TRP 72 OK 21 42 100 50 3.5-4.5 1777/1341=20, 755/315=10...(8) HB3 ARG 44 - H TRP 72 far 5 100 5 - 6.5-11.2 QD2 LEU 62 - H ILE 100 far 0 80 0 - 7.7-13.3 QD2 LEU 62 - H ILE 400 far 0 80 0 - 7.7-46.4 HB3 ARG 44 - H TRP 372 far 0 100 0 - 8.2-72.0 QD2 LEU 62 - H ARG 103 far 0 85 0 - 8.8-13.8 QD2 LEU 62 - H ARG 403 far 0 85 0 - 9.1-45.3 QD2 LEU 62 - H TRP 72 far 0 93 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 96 + H ILE 100 OK 95 98 98 100 2.0-6.0 3465/4.0=78, 240/56=62...(21) QD2 LEU 96 + H ARG 103 OK 63 100 68 94 3.7-7.1 2.1/234=39, 3592/3583=31...(11) QD2 LEU 96 - H ARG 403 far 7 100 8 - 4.4-47.3 QD2 LEU 96 - H ILE 400 far 7 98 8 - 2.7-48.4 Violated in 6 structures by 0.15 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 11 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 2.8-5.4 2.5/276=79, 5.0=53...(13) QE MET 83 - H GLN 71 far 2 90 3 - 5.4-8.8 QB ARG 48 - H GLN 71 far 0 71 0 - 5.8-12.9 QB ARG 48 - H GLN 371 far 0 71 0 - 5.9-57.1 QB LEU 84 - H GLN 71 far 0 100 0 - 7.1-10.0 QD LYS 80 - H GLN 71 far 0 90 0 - 8.3-12.7 HB2 ARG 108 - H GLN 71 far 0 99 0 - 9.0-39.1 HG2 ARG 78 - H GLN 71 far 0 97 0 - 9.6-15.9 HB2 LEU 86 - H GLN 71 far 0 99 0 - 9.8-13.6 HB2 LEU 45 - H GLN 371 far 0 100 0 - 9.9-76.8 Violated in 15 structures by 0.52 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.29: QG ARG 74 + H GLN 71 OK 29 93 53 59 3.9-7.3 2655/3.6=47, 4.8/273=13 ?HB3 LEU 73 - H GLN 71 lone 5 52 88 11 4.5-6.1 2083/4.0=9, 237/193=2 QG ARG 66 - H GLN 71 far 2 85 3 - 5.1-8.7 QB ALA 63 - H GLN 71 far 0 76 0 - 9.2-11.2 Violated in 20 structures by 1.85 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 51 - H GLY 428 far 0 100 0 - 4.9-58.2 Violated in 20 structures by 70.29 A. Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: HA VAL 104 - H GLY 128 far 0 85 0 - 5.7-22.4 HA3 GLY 94 - H GLY 428 far 0 97 0 - 8.2-57.0 HA LEU 45 - H GLY 428 far 0 92 0 - 8.9-46.3 HA2 GLY 94 - H GLY 428 far 0 80 0 - 9.0-55.7 Violated in 20 structures by 9.90 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.99: H ARG 74 + H LEU 73 OK 99 100 100 99 2.0-4.0 290=78, 4.6/753=33...(17) H ARG 48 - H LEU 373 far 0 76 0 - 9.4-77.6 H ARG 48 - H LEU 73 far 0 76 0 - 9.5-13.7 Violated in 1 structures by 0.02 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 4 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.0-4.0 289=98, 753/4.6=32...(17) H ARG 70 + H ARG 74 OK 28 60 53 89 3.9-5.9 3.0/314=49, 4.6/997=27...(11) H ARG 108 - H ARG 74 far 0 68 0 - 6.8-39.3 H GLU 41 - H ARG 74 far 0 63 0 - 8.7-22.0 Violated in 1 structures by 0.02 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.96: H TRP 72 + H ARG 74 OK 96 100 98 99 3.3-5.5 315/289=58, 2671/3.0=57...(12) QE PHE 47 - H ARG 74 far 0 87 0 - 7.1-17.9 HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.2-8.9 QE PHE 47 - H ARG 374 far 0 87 0 - 7.5-55.2 Violated in 5 structures by 0.15 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.82: H GLU 76 + H ARG 74 OK 82 100 83 100 3.3-6.9 305=77, 310/2706=59...(11) Violated in 11 structures by 0.61 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.6-2.5 295=100, 1738/1737=34...(11) H LEU 84 - H VAL 77 far 0 68 0 - 5.7-9.5 H ARG 108 - H VAL 77 far 0 100 0 - 8.7-41.9 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.3-2.8 307=77, 296/295=39...(10) 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 = 0.99: H VAL 77 + H ARG 78 OK 99 100 100 99 1.6-2.5 293=86, 1737/1738=34...(11) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.0-4.4 306=83, 294/295=74...(11) Violated in 4 structures by 0.03 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 1.7-4.4 4.6=100 H LEU 89 - H ARG 78 far 0 73 0 - 9.7-16.4 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 2.3-2.9 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 2 assignments used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 99 3.2-5.3 3.6/295=82, 3.0/296=75...(4) HA LEU 86 - H ARG 78 far 0 97 0 - 8.6-15.8 Violated in 8 structures by 0.16 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 2 out of 4 assignments used, quality = 0.86: HD2 PRO 75 + H ARG 78 OK 82 100 83 99 4.7-8.9 304/295=64, 310/296=61...(7) HB3 SER 79 + H ARG 78 OK 27 100 40 67 3.8-7.0 326/4.6=64, 1735/1738=8 HB3 SER 111 - H ARG 78 far 0 100 0 - 7.1-46.8 HA GLN 71 - H ARG 78 far 0 90 0 - 7.9-15.2 Violated in 16 structures by 0.55 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 2.8-2.9 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 4 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.1-3.6 3.6=100 HA GLU 67 - H VAL 77 far 0 71 0 - 7.0-12.6 HA3 GLY 39 - H VAL 77 far 0 73 0 - 9.4-25.7 HA LEU 86 - H VAL 77 far 0 100 0 - 9.5-15.6 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 4 assignments used, quality = 0.80: HD2 PRO 75 + H VAL 77 OK 80 100 83 98 3.3-7.8 310/294=74, 1735/1737=56...(5) HB3 SER 79 - H VAL 77 far 12 100 13 - 3.9-8.9 HB3 SER 111 - H VAL 77 far 5 100 5 - 5.9-46.7 HA GLN 71 - H VAL 77 far 0 90 0 - 7.5-13.9 Violated in 11 structures by 0.59 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.90: H ARG 74 + H GLU 76 OK 90 100 90 100 3.3-6.9 292=100, 2706/310=68...(11) Violated in 6 structures by 0.45 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.0-4.4 296=100, 295/294=81...(11) H LEU 84 - H GLU 76 far 4 87 5 - 4.7-10.3 H ARG 108 - H GLU 76 far 0 95 0 - 7.5-41.9 Violated in 1 structures by 0.01 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.3-2.8 294=100, 295/296=47...(10) 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 4 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.2-3.5 3.5=100 HB2 SER 111 - H GLU 76 far 0 71 0 - 5.7-47.6 HA ARG 108 - H GLU 76 far 0 85 0 - 5.7-44.1 HA GLN 107 - H GLU 76 far 0 99 0 - 9.5-40.2 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H GLU 76 far 0 89 0 - 6.2-13.5 HA3 GLY 39 - H GLU 76 far 0 90 0 - 7.4-25.1 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 4 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.6-5.6 2.2/2719=65, 1.8/2705=52...(13) HB3 SER 79 - H GLU 76 far 10 99 10 - 2.8-10.5 HA GLN 71 - H GLU 76 far 0 73 0 - 6.0-12.4 HB3 SER 111 - H GLU 76 far 0 98 0 - 6.7-46.2 Violated in 7 structures by 0.34 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.90: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 2.7-5.6 1.8/310=79, 2.2/2719=66...(11) QD ARG 74 + H GLU 76 OK 46 100 58 79 4.2-8.4 3.2/1012=49, 5.1/292=37...(7) HD2 ARG 44 - H GLU 76 far 0 92 0 - 9.9-18.4 Violated in 7 structures by 0.22 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 3 assignments used, quality = 0.00: HB2 SER 111 - H ARG 74 far 0 95 0 - 5.2-44.9 HA ARG 108 - H ARG 74 far 0 85 0 - 6.1-41.9 HA3 GLY 110 - H ARG 74 far 0 90 0 - 6.3-44.9 Violated in 20 structures by 9.36 A. Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 2 out of 7 assignments used, quality = 0.99: HD2 PRO 75 + H ARG 74 OK 99 100 100 99 1.1-3.6 2706=63, 1.8/2704=56...(15) HA GLN 71 + H ARG 74 OK 27 90 60 49 3.9-7.2 3.6/291=35, 2594/997=8...(4) HB3 SER 79 - H ARG 74 far 2 100 3 - 3.8-11.5 HB3 SER 111 - H ARG 74 far 0 100 0 - 6.8-43.3 HA PRO 112 - H ARG 74 far 0 92 0 - 7.1-40.1 HA ARG 46 - H ARG 374 far 0 93 0 - 8.9-82.5 HA GLN 105 - H ARG 74 far 0 81 0 - 9.8-33.5 Violated in 1 structures by 0.05 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 1.5-3.7 2610=97, 3.9/997=42...(17) HD3 PRO 109 - H ARG 74 far 0 90 0 - 7.9-40.6 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 96 1.5-2.3 4.7=38, 228/750=34...(13) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + H LEU 73 OK 60 63 100 96 3.2-5.0 3.9/750=50, 3.9/2646=49...(8) Violated in 12 structures by 0.22 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 2.8-3.5 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 3 assignments used, quality = 0.00: HB2 SER 111 - H LEU 73 far 0 99 0 - 6.5-43.5 HA3 GLY 110 - H LEU 73 far 0 76 0 - 8.5-43.6 HA ARG 108 - H LEU 73 far 0 96 0 - 9.5-40.6 Violated in 20 structures by 8.56 A. Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 70 + H LEU 73 OK 96 98 100 98 2.6-3.6 2610/289=64...(12) 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 = 0.74: H MET 83 + H SER 79 OK 74 97 78 99 3.1-7.6 349=82, 4.5/1031=53...(7) Violated in 15 structures by 0.98 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 1.7-4.4 3.0/328=81, 4.6=80...(11) H ARG 108 - H SER 79 far 0 97 0 - 7.7-39.0 H LEU 73 - H SER 79 far 0 92 0 - 7.7-11.5 Violated in 3 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 = 0.72: H GLN 82 + H SER 79 OK 72 97 75 99 3.3-7.0 340=90, 1056/1031=58...(8) H GLU 85 - H SER 79 far 0 96 0 - 6.0-10.4 Violated in 15 structures by 1.22 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 3.4-4.6 4.6=100 H LYS 80 - H SER 379 far 0 97 0 - 9.7-67.3 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 1 assignment used, quality = 0.00: H LEU 87 - H SER 79 far 0 83 0 - 9.6-13.4 Violated in 20 structures by 6.05 A. Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.87: HB3 SER 79 + H SER 79 OK 87 97 100 89 2.1-3.7 3.7=81, 1.8/327=36...(4) HD2 PRO 75 - H SER 79 far 2 95 3 - 3.6-9.5 HB3 SER 111 - H SER 79 far 0 99 0 - 7.7-44.6 HA PRO 112 - H SER 79 far 0 99 0 - 9.4-41.7 Violated in 4 structures by 0.03 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 95 100 100 95 2.1-3.8 3.7=77, 1.8/326=70...(6) HA VAL 77 - H SER 79 far 11 89 13 - 3.8-7.0 HA PRO 109 - H SER 79 far 0 83 0 - 9.5-41.6 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.65: HA ARG 78 + H SER 79 OK 65 68 100 95 2.7-3.5 3.6=75, 3.0/1035=45...(6) Violated in 5 structures by 0.04 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.3-3.0 334=100, 1049/4.0=73...(10) H GLU 81 - H LYS 380 far 0 100 0 - 8.9-71.5 H ARG 66 - H LYS 80 far 0 63 0 - 8.9-15.7 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 4 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 95 100 100 95 2.1-3.8 3.7=77, 1.8/326=70...(6) HA VAL 77 - H SER 79 far 11 89 13 - 3.8-7.0 HA PRO 109 - H SER 79 far 0 83 0 - 9.5-41.6 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 5 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-3.2 3.6=100 HB2 SER 79 + H LYS 80 OK 98 100 100 98 1.7-4.0 4.1=95, 344/334=25...(6) HA VAL 77 - H LYS 80 far 0 89 0 - 6.5-9.7 HA PRO 109 - H LYS 80 far 0 83 0 - 7.7-38.9 HB2 SER 79 - H LYS 380 far 0 100 0 - 7.9-69.2 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 8 assignments used, quality = 1.00: HB3 SER 79 + H LYS 80 OK 100 100 100 100 1.7-4.1 4.1=100 HD2 PRO 75 - H LYS 80 far 10 100 10 - 3.8-9.8 HB3 SER 111 - H LYS 80 far 0 100 0 - 6.7-41.5 HA GLN 105 - H LYS 80 far 0 81 0 - 6.7-29.9 HB3 SER 111 - H LYS 380 far 0 100 0 - 7.4-73.4 HA GLN 71 - H LYS 80 far 0 90 0 - 8.9-14.3 HB3 SER 79 - H LYS 380 far 0 100 0 - 9.0-70.7 HA PRO 112 - H LYS 80 far 0 92 0 - 9.2-38.3 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 8 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 84 - H LYS 80 far 2 78 3 - 6.0-9.2 HD3 PRO 112 - H LYS 380 far 0 81 0 - 7.6-73.3 HA ARG 66 - H LYS 80 far 0 92 0 - 7.9-15.3 HD3 PRO 112 - H LYS 80 far 0 81 0 - 8.2-41.9 HA VAL 104 - H LYS 80 far 0 96 0 - 8.3-30.4 HA GLU 113 - H LYS 80 far 0 95 0 - 9.0-37.6 HA GLU 113 - H LYS 380 far 0 95 0 - 9.5-72.0 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 99 2.3-3.0 329=69, 4.0/1049=59...(10) H LYS 80 - H GLU 381 far 0 100 0 - 8.9-71.5 Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.0-3.5 339=82, 1062/3.7=41...(16) H GLU 85 - H GLU 81 poor 19 96 28 74 4.5-8.7 4.9/1046=23, 356/336=23...(10) H GLN 82 - H GLU 381 far 0 97 0 - 8.0-70.8 H GLU 85 - H GLU 381 far 0 96 0 - 8.7-70.9 Violated in 1 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.2-4.9 350=94, 338/339=71...(12) H MET 83 - H GLU 381 far 0 95 0 - 9.2-69.0 Violated in 4 structures by 0.05 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.92: H LEU 84 + H GLU 81 OK 92 97 95 100 4.4-6.7 2917/2.9=81, 353/336=66...(7) H ARG 78 - H GLU 81 far 7 97 8 - 3.8-8.8 H ARG 108 - H GLU 81 far 2 81 3 - 6.1-34.4 H GLY 106 - H GLU 81 far 0 60 0 - 7.8-30.1 Violated in 17 structures by 0.34 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 95 1.6-2.9 347=50, 4.5/1056=37...(12) Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.0-3.5 335=78, 3.7/1062=47...(16) H GLU 81 - H GLN 382 far 0 97 0 - 8.0-70.8 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 2 assignments used, quality = 0.69: H SER 79 + H GLN 82 OK 69 93 75 99 3.3-7.0 322=89, 1031/1056=56...(8) H GLN 105 - H GLN 82 far 0 81 0 - 9.6-27.9 Violated in 16 structures by 1.24 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 3.0=100 HA LEU 89 - H GLN 82 far 0 100 0 - 6.7-13.9 QA GLY 106 - H GLN 82 far 0 97 0 - 6.9-29.3 HA GLN 82 - H GLN 382 far 0 96 0 - 7.8-73.4 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 5 assignments used, quality = 0.95: HA SER 79 + H GLN 82 OK 78 100 88 89 4.2-8.4 3.0/340=73, 344/339=31...(5) HB2 SER 79 + H GLN 82 OK 76 100 90 84 2.1-7.2 3.7/340=62, 344/339=32...(5) HA VAL 77 - H GLN 82 far 4 89 5 - 5.6-12.1 HA SER 79 - H GLN 382 far 0 100 0 - 9.3-69.8 HB2 SER 79 - H GLN 382 far 0 100 0 - 9.4-69.7 Violated in 3 structures by 0.25 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 5 assignments used, quality = 0.96: HB2 SER 79 + H GLU 81 OK 80 100 98 82 2.3-5.3 4.1/334=41, 1.8/346=40...(6) HA SER 79 + H GLU 81 OK 78 100 95 82 3.8-5.6 3.6/334=47, 3.0/2846=33...(6) HA VAL 77 - H GLU 81 far 2 89 3 - 4.4-11.7 HB2 SER 79 - H GLU 381 far 0 100 0 - 8.6-70.2 HA PRO 109 - H GLU 81 far 0 83 0 - 10.0-37.2 Violated in 7 structures by 0.11 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.5-2.9 2.9=100 HD3 PRO 112 - H GLU 381 far 0 68 0 - 5.9-74.2 HA2 GLY 110 - H GLU 81 far 0 95 0 - 6.3-40.8 HD3 PRO 112 - H GLU 81 far 0 68 0 - 6.3-40.5 HA GLU 81 - H GLU 381 far 0 100 0 - 7.4-72.8 HA2 GLY 110 - H GLU 381 far 0 95 0 - 8.4-71.2 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 2 out of 11 assignments used, quality = 0.90: HB3 SER 79 + H GLU 81 OK 77 89 100 86 3.0-4.2 4.1/334=46, 1.8/344=41...(5) HA GLN 82 + H GLU 81 OK 56 65 95 91 4.5-5.6 3.0/339=66, 3.6/350=46...(7) HB3 SER 111 - H GLU 81 far 9 93 10 - 5.2-40.0 HB3 SER 111 - H GLU 381 far 5 93 5 - 5.5-74.6 HD2 PRO 75 - H GLU 81 far 4 83 5 - 5.2-11.2 QA GLY 106 - H GLU 81 far 0 63 0 - 5.6-28.9 HA GLN 82 - H GLU 381 far 0 65 0 - 6.2-70.1 HA GLN 105 - H GLU 81 far 0 99 0 - 6.6-27.9 HA PRO 112 - H GLU 381 far 0 100 0 - 8.8-73.4 HA PRO 112 - H GLU 81 far 0 100 0 - 8.9-36.9 HB3 SER 79 - H GLU 381 far 0 89 0 - 9.8-71.6 Violated in 2 structures by 0.01 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.99: H GLN 82 + H MET 83 OK 93 97 100 96 1.6-2.9 338=74, 1056/4.5=29...(12) H GLU 85 + H MET 83 OK 87 96 98 93 3.4-4.6 355/348=43, 385/3.6=35...(12) 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 3 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 100 2.2-3.1 353=85, 1078/4.0=36...(16) H ARG 78 - H MET 83 far 2 68 3 - 4.2-9.0 H GLY 106 - H MET 83 far 0 93 0 - 9.3-31.0 Violated in 3 structures by 0.01 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.81: H SER 79 + H MET 83 OK 81 98 83 100 3.1-7.6 320=96, 322/338=64...(7) H LEU 89 - H MET 83 far 0 73 0 - 7.2-10.7 Violated in 13 structures by 0.81 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 3.2-4.9 336=83, 339/338=69...(12) H GLU 81 - H MET 383 far 0 100 0 - 9.2-69.0 Violated in 8 structures by 0.11 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 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.0-3.6 3.6=100 HA LEU 89 - H MET 83 far 0 83 0 - 5.6-12.7 HA GLN 105 - H MET 83 far 0 87 0 - 6.6-29.0 QA GLY 106 - H MET 83 far 0 100 0 - 7.9-29.6 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.2-3.1 348=94, 4.0/1078=39...(16) Violated in 1 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 3 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 99 100 100 99 2.6-3.2 355=90, 1087/3.2=40...(12) H GLN 82 + H LEU 84 OK 40 68 78 75 4.0-4.9 3.6/2917=32, 4.6/348=29...(9) HE21 GLN 71 - H LEU 84 far 0 96 0 - 9.9-13.4 Violated in 1 structures by 0.02 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.98: H LEU 84 + H GLU 85 OK 98 100 100 99 2.6-3.2 354=71, 3.2/1087=43...(12) H ARG 78 - H GLU 85 far 2 68 3 - 3.9-11.2 H GLY 106 - H GLU 85 far 0 93 0 - 7.4-27.7 Violated in 1 structures by 0.01 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 3.4-4.6 353/355=80, 4.0/1083=73...(13) Violated in 1 structures by 0.02 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 3.9-4.8 359/360=74, 3011/3.8=57...(12) Violated in 3 structures by 0.02 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.3-2.8 360=91, 1093/1083=38...(12) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.6-23.4 HZ PHE 47 - H GLU 385 far 0 76 0 - 8.6-75.1 HD1 TRP 72 - H GLU 85 far 0 68 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 1.9-2.6 363=74, 364/362=30...(20) 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 2.3-2.8 358=94, 1083/1093=41...(12) H GLN 82 - H LEU 86 far 0 68 0 - 5.5-8.0 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.8-4.5 355/360=75, 1078/1093=74...(8) H ARG 78 - H LEU 86 far 0 85 0 - 6.2-13.0 H GLY 106 - H LEU 86 far 0 81 0 - 10.0-26.5 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 3.6-5.5 364/359=73, 372/3.6=62...(18) Violated in 7 structures by 0.22 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.9-2.6 359=100, 362/364=32...(20) HZ PHE 47 + H LEU 87 OK 26 92 33 87 4.3-19.4 88/376=36, 296/3100=33...(10) HZ PHE 47 - H LEU 387 far 0 92 0 - 5.6-79.0 HD1 TRP 72 - H LEU 87 far 0 87 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 2.0-3.4 369=88, 3.0/376=46...(22) Violated in 1 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.2-2.9 401=98, 4.1/1121=45...(14) H LEU 68 - H VAL 88 far 0 100 0 - 7.0-9.4 H ALA 116 - H VAL 88 far 0 97 0 - 7.8-28.7 H SER 79 - H VAL 88 far 0 71 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 100 3.0-4.1 365/369=73, 3.6/376=68...(14) H LEU 68 - H LEU 87 far 0 100 0 - 8.3-10.5 H SER 79 - H LEU 87 far 0 71 0 - 9.6-13.4 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 3 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.7-4.6 405=100, 404/401=78...(9) H ALA 63 - H VAL 88 far 0 90 0 - 8.5-10.7 H HIS 51 - H VAL 88 far 0 85 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.94: H GLN 91 + H VAL 88 OK 84 85 100 98 4.1-4.9 1160/1121=66...(8) H GLU 85 + H VAL 88 OK 62 65 95 100 4.7-6.4 3.0/372=82, 4.5/362=56...(13) Violated in 1 structures by 0.01 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.0-3.4 364=96, 376/3.0=48...(22) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.6-5.5 362=98, 359/369=73...(19) HZ PHE 47 + H VAL 88 OK 87 92 95 100 2.6-18.4 321=84, 88/3.0=75...(15) HZ PHE 47 - H VAL 388 far 5 92 5 - 4.1-78.2 HD1 TRP 72 - H VAL 88 far 0 87 0 - 7.0-11.7 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.4-3.6 3.6=100 HA ALA 95 - H VAL 88 far 0 100 0 - 6.3-12.5 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 6 assignments used, quality = 0.93: HA GLU 85 + H VAL 88 OK 93 98 95 100 3.7-5.5 3045=97, 3151/1121=60...(6) HA GLU 90 - H VAL 88 far 0 65 0 - 6.6-7.4 HA LEU 68 - H VAL 88 far 0 100 0 - 7.3-10.9 HA LEU 96 - H VAL 88 far 0 100 0 - 9.4-14.5 HA ALA 43 - H VAL 88 far 0 89 0 - 9.6-15.0 HA GLU 114 - H VAL 88 far 0 76 0 - 9.9-30.3 Violated in 17 structures by 0.70 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 93 - H VAL 88 far 0 60 0 - 7.2-11.1 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 95 - H LEU 87 far 0 100 0 - 8.4-14.0 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.3-3.6 3.6=100 HA GLU 76 - H LEU 87 far 0 99 0 - 6.7-15.1 HA GLU 67 - H LEU 87 far 0 71 0 - 8.4-11.5 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 3 assignments used, quality = 0.72: HA VAL 88 + H LEU 87 OK 72 92 80 97 4.6-5.6 3.0/364=68, 3.2/1107=51...(10) HA2 GLY 94 - H LEU 87 far 0 68 0 - 6.8-13.2 HA LEU 93 - H LEU 87 far 0 81 0 - 9.0-12.2 Violated in 20 structures by 1.18 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.6-5.2 2.9/359=95, 847/1097=74...(8) HA GLU 41 - H LEU 86 far 0 76 0 - 8.8-22.2 Violated in 4 structures by 0.01 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 76 - H LEU 86 far 0 100 0 - 6.3-14.0 HA GLU 67 - H LEU 86 far 0 89 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.2-3.4 3.6=100 HA LEU 68 - H LEU 86 far 0 83 0 - 9.3-13.5 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 8 assignments used, quality = 0.43: HA GLN 82 + H LEU 86 OK 43 100 68 64 4.4-7.0 385/360=61, 220/4.0=7 HA LEU 89 - H LEU 86 far 6 83 8 - 3.9-7.5 HA GLN 105 - H LEU 86 far 0 87 0 - 6.5-24.9 HA PRO 112 - H LEU 86 far 0 73 0 - 7.8-34.3 HA PRO 112 - H LEU 386 far 0 73 0 - 7.8-70.0 HA GLN 91 - H LEU 86 far 0 93 0 - 8.6-10.6 QA GLY 106 - H LEU 86 far 0 100 0 - 9.6-25.7 HA GLN 59 - H LEU 386 far 0 100 0 - 9.9-68.9 Violated in 19 structures by 1.29 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.98: HA MET 83 + H LEU 86 OK 98 99 100 99 3.4-4.6 3.0/1093=63...(10) HD2 PRO 109 - H LEU 86 far 0 99 0 - 8.6-31.5 Violated in 5 structures by 0.09 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 11 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.2-3.7 2.5/3009=77, 3.6/360=68...(14) HD3 PRO 112 - H LEU 86 poor 13 63 53 40 4.5-37.8 8248/3009=14...(7) HA LYS 80 - H LEU 86 far 7 96 8 - 5.6-11.7 HD3 PRO 112 - H LEU 386 far 6 63 10 - 5.3-72.4 HA ARG 66 - H LEU 86 far 0 78 0 - 6.2-9.8 HA3 GLY 94 - H LEU 86 far 0 97 0 - 7.4-14.7 HA GLU 113 - H LEU 86 far 0 83 0 - 8.5-32.9 HA2 GLY 94 - H LEU 86 far 0 81 0 - 8.7-14.9 HA LEU 62 - H LEU 86 far 0 100 0 - 9.2-12.4 HA LEU 93 - H LEU 86 far 0 68 0 - 9.5-13.4 HA LYS 80 - H LEU 386 far 0 96 0 - 9.8-71.0 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 3 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.8 3.0=100 HA ALA 63 - H GLU 85 far 0 78 0 - 9.0-15.8 HA GLU 114 - H GLU 385 far 0 99 0 - 10.0-67.2 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 5 assignments used, quality = 0.70: HA GLN 82 + H GLU 85 OK 70 96 93 79 3.3-5.4 3190=45, 3.6/356=37...(6) HA LEU 89 - H GLU 85 far 2 100 3 - 2.6-8.7 QA GLY 106 - H GLU 85 far 0 97 0 - 7.3-26.7 HA GLN 91 - H GLU 85 far 0 60 0 - 9.0-12.3 HA LEU 65 - H GLU 85 far 0 76 0 - 9.3-12.2 Violated in 17 structures by 0.89 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 2 out of 12 assignments used, quality = 0.96: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.2-3.6 3.6=100 HA LYS 80 + H GLU 85 OK 49 96 60 86 3.2-10.0 2904/355=31, 2903/356=29...(10) HD3 PRO 112 - H GLU 85 poor 15 63 60 41 3.0-37.7 8234/1089=18...(7) HD3 PRO 112 - H GLU 385 far 6 63 10 - 3.6-73.9 HA ARG 66 - H GLU 85 far 2 78 3 - 5.4-11.1 HA VAL 104 - H GLU 85 far 0 85 0 - 7.8-26.5 HA GLU 113 - H GLU 85 far 0 83 0 - 8.5-34.1 HA LEU 62 - H GLU 85 far 0 100 0 - 8.5-13.4 HA3 GLY 94 - H GLU 85 far 0 97 0 - 8.6-16.0 HA GLU 113 - H GLU 385 far 0 83 0 - 8.7-71.4 HA LEU 93 - H GLU 85 far 0 68 0 - 9.0-14.4 HA2 GLY 94 - H GLU 85 far 0 81 0 - 9.8-16.5 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 10 assignments used, quality = 0.97: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.3-2.8 2.9=100 HA LYS 80 + H LEU 84 OK 68 96 80 89 2.3-8.3 2903/353=26, 3.6/337=24...(16) HA ARG 66 - H LEU 84 far 2 78 3 - 4.8-10.0 HD3 PRO 112 - H LEU 84 far 0 63 0 - 5.0-39.4 HD3 PRO 112 - H LEU 384 far 0 63 0 - 5.8-73.1 HA VAL 104 - H LEU 84 far 0 85 0 - 8.0-28.9 HA GLU 113 - H LEU 84 far 0 83 0 - 9.0-36.0 HA LEU 62 - H LEU 84 far 0 100 0 - 9.0-13.7 HA3 GLY 94 - H LEU 84 far 0 97 0 - 9.3-17.5 HA GLU 113 - H LEU 384 far 0 83 0 - 10.0-70.6 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 2 out of 5 assignments used, quality = 1.00: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 2.2-5.3 907/3.5=83, 908/3.5=82...(12) H LEU 62 + HE22 GLN 64 OK 70 100 75 94 4.2-7.1 879/3.5=55, 188/1.7=33...(9) H LEU 62 - HE22 GLN 364 far 2 100 3 - 6.4-81.5 H LEU 45 - HE22 GLN 364 far 2 96 3 - 5.8-70.3 H GLN 64 - HE22 GLN 364 far 0 99 0 - 7.0-84.3 Violated in 1 structures by 0.01 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 11 assignments used, quality = 0.87: HA GLU 60 + H ALA 63 OK 87 97 98 92 3.2-4.1 2225/900=58, 3.6/178=47...(10) HA GLU 60 - H ALA 363 far 0 97 0 - 5.1-81.2 HA THR 56 - H ALA 63 far 0 85 0 - 5.6-10.2 HA GLU 53 - H ALA 363 far 0 100 0 - 6.5-84.2 HA THR 56 - H ALA 363 far 0 85 0 - 6.5-82.0 HA2 GLY 57 - H ALA 63 far 0 68 0 - 7.5-9.8 HA GLU 67 - H ALA 63 far 0 78 0 - 7.7-9.7 HA2 GLY 57 - H ALA 363 far 0 68 0 - 7.8-78.8 HA GLU 53 - H ALA 63 far 0 100 0 - 8.6-12.4 HA ALA 117 - H ALA 63 far 0 99 0 - 8.7-22.6 HA ALA 117 - H ALA 363 far 0 99 0 - 9.6-71.7 Violated in 16 structures by 0.23 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 4.8-5.6 HA TYR 52 - H ALA 363 far 0 100 0 - 5.8-81.6 HA TYR 52 - H ALA 63 far 0 100 0 - 6.7-9.5 HD2 PRO 58 - H ALA 363 far 0 97 0 - 7.0-76.7 HD2 PRO 58 - H ALA 63 far 0 97 0 - 7.2-10.2 HA GLU 114 - H ALA 63 far 0 92 0 - 8.0-29.1 HA ALA 63 - H ALA 363 far 0 100 0 - 8.3-80.0 HA GLN 64 - H ALA 363 far 0 87 0 - 8.6-77.4 HA GLU 114 - H ALA 363 far 0 92 0 - 9.3-74.4 HA GLU 85 - H ALA 63 far 0 60 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 13 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.2-3.6 3.6=100 HA GLU 113 - H ALA 63 far 10 83 13 - 4.1-28.0 HA GLU 113 - H ALA 363 far 6 83 8 - 4.7-78.6 HA ARG 66 - H ALA 63 far 0 78 0 - 5.9-8.3 HD3 PRO 112 - H ALA 63 far 0 63 0 - 7.2-31.0 HA2 GLY 94 - H ALA 363 far 0 81 0 - 7.5-76.7 HA3 GLY 94 - H ALA 363 far 0 97 0 - 8.2-78.0 HD3 PRO 112 - H ALA 363 far 0 63 0 - 8.8-77.6 HA LEU 84 - H ALA 63 far 0 92 0 - 9.1-13.6 HA LEU 93 - H ALA 363 far 0 68 0 - 9.2-80.7 HA LYS 80 - H ALA 63 far 0 96 0 - 9.3-21.0 HA LEU 62 - H ALA 363 far 0 100 0 - 9.4-80.1 HA LEU 45 - H ALA 363 far 0 92 0 - 9.7-67.1 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 7 assignments used, quality = 0.00: HB THR 56 - H GLN 64 far 0 71 0 - 5.6-8.8 HB THR 56 - H GLN 364 far 0 71 0 - 5.7-82.4 HA THR 56 - H GLN 364 far 0 96 0 - 7.0-80.3 HA3 GLY 110 - H GLN 64 far 0 92 0 - 7.0-34.9 HA THR 56 - H GLN 64 far 0 96 0 - 7.2-10.1 HA ALA 55 - H GLN 364 far 0 93 0 - 7.6-79.5 HA ALA 55 - H GLN 64 far 0 93 0 - 9.1-13.6 Violated in 20 structures by 3.19 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 63 + H GLN 64 OK 70 73 100 96 3.3-3.6 3.6=66, 2.1/911=63...(7) HA PHE 50 - H GLN 64 far 0 90 0 - 4.8-9.9 HA TYR 52 - H GLN 64 far 0 73 0 - 6.6-9.5 HA ALA 63 - H GLN 364 far 0 73 0 - 7.0-80.0 HD2 PRO 112 - H GLN 64 far 0 99 0 - 7.4-32.9 HA TYR 52 - H GLN 364 far 0 73 0 - 7.5-82.8 HA PHE 50 - H GLN 364 far 0 90 0 - 8.7-78.8 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 3 assignments used, quality = 0.95: HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 2.6-6.1 5.1=89, 396/1.7=82...(9) HA PHE 50 - HE22 GLN 64 far 15 99 15 - 3.1-10.4 HA GLN 64 - HE22 GLN 364 far 0 95 0 - 8.8-82.0 Violated in 14 structures by 0.52 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 1 out of 7 assignments used, quality = 0.85: HA GLN 64 + HE21 GLN 64 OK 85 100 85 100 3.5-6.3 1339/3.5=79, 159/912=78...(9) HA ALA 63 - HE21 GLN 64 far 11 73 15 - 4.9-8.3 HA PHE 50 - HE21 GLN 64 far 2 90 3 - 4.7-11.2 HA ALA 63 - HE21 GLN 364 far 2 73 3 - 4.8-82.3 HA TYR 52 - HE21 GLN 64 lone 2 73 53 4 4.5-9.7 2084/915=3 HA GLN 64 - HE21 GLN 364 far 0 100 0 - 8.0-81.1 HA PHE 50 - HE21 GLN 364 far 0 90 0 - 9.9-79.6 Violated in 19 structures by 0.80 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.92: H ARG 46 + H PHE 47 OK 92 99 100 93 2.0-3.1 3.4/677=43, 4.6=38...(9) H ARG 46 - H PHE 347 far 0 99 0 - 7.9-77.5 H LEU 87 - H PHE 47 far 0 87 0 - 9.0-15.7 H LEU 87 - H PHE 347 far 0 87 0 - 9.9-73.0 Violated in 1 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.96: H GLU 60 + H GLY 57 OK 96 98 100 98 4.3-5.8 1776/827=65, 2239/824=59...(7) H GLU 60 - H GLY 357 far 2 98 3 - 5.8-85.6 H GLN 105 - H GLY 357 far 2 97 3 - 6.5-82.5 Violated in 18 structures by 0.34 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 8 assignments used, quality = 0.00: HE22 GLN 59 - H GLY 57 far 5 96 5 - 4.1-10.9 HZ PHE 92 - H GLY 57 far 0 97 0 - 6.3-8.6 QD PHE 92 - H GLY 57 far 0 90 0 - 7.1-9.6 H PHE 50 - H GLY 357 far 0 99 0 - 7.1-73.5 QD PHE 92 - H GLY 357 far 0 90 0 - 7.4-60.8 HE22 GLN 59 - H GLY 357 far 0 96 0 - 8.2-81.4 HZ PHE 92 - H GLY 357 far 0 97 0 - 8.7-83.9 HE22 GLN 107 - H GLY 357 far 0 100 0 - 9.4-77.2 Violated in 20 structures by 2.19 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + H GLY 57 OK 95 96 100 100 1.8-5.6 236/827=67, 235/826=64...(13) QE TYR 52 - H GLY 357 far 5 96 5 - 1.7-65.3 Violated in 1 structures by 0.07 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 2.2-2.9 365=95, 1121/4.1=44...(14) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.72: QE PHE 47 + H GLU 90 OK 65 99 83 79 3.8-16.2 425/406=32, 98/403=26...(7) HH2 TRP 72 + H GLU 90 OK 21 76 33 86 5.0-7.4 201/1143=54, 204/3092=42...(4) HZ2 TRP 72 - H GLU 90 far 0 97 0 - 6.6-8.2 QE PHE 47 - H GLU 390 far 0 99 0 - 6.8-59.9 H GLU 67 - H GLU 90 far 0 95 0 - 9.0-12.7 Violated in 16 structures by 0.56 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.91: H GLN 91 + H GLU 90 OK 91 98 100 93 1.9-2.6 1157/3.3=55, 4.6=51...(9) H ALA 115 - H GLU 390 far 0 83 0 - 8.2-69.4 H ALA 115 - H GLU 90 far 0 83 0 - 8.5-28.1 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 5 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.2-3.1 412=94, 3.9/1144=46...(9) H GLN 59 - H GLU 390 far 0 85 0 - 6.8-71.0 H ALA 116 - H GLU 90 far 0 100 0 - 8.7-26.1 H ALA 116 - H GLU 390 far 0 100 0 - 9.0-69.4 H GLN 101 - H GLU 90 far 0 96 0 - 10.0-15.3 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 3.7-4.6 367=91, 401/404=74...(9) Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 99 3.7-5.1 413/403=78, 1164/1143=62...(9) Violated in 1 structures by 0.01 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.85: HA LEU 87 + H GLU 90 OK 85 100 98 88 2.9-4.5 847/3092=50, 3.6/405=49...(4) HA ALA 95 - H GLU 90 far 0 100 0 - 7.9-11.0 Violated in 6 structures by 0.19 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.90: HA LEU 86 + H GLU 90 OK 90 96 98 97 3.2-5.6 3087=70, 3088/404=51...(5) Violated in 9 structures by 0.46 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.8-2.9 2.9=100 HA GLU 85 - H GLU 90 poor 10 81 33 40 2.6-6.5 372/405=26, 3032/8205=15 HA LEU 96 - H GLU 90 far 0 93 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 2 out of 12 assignments used, quality = 1.00: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.6 3.6=100 HA GLN 91 + H GLU 90 OK 61 65 100 93 4.5-5.1 2.9/403=65, 4.8/1143=44...(6) HA GLN 59 - H GLU 390 far 2 95 3 - 4.8-71.2 HA LEU 65 - H GLU 90 far 0 71 0 - 7.8-10.5 HA GLN 82 - H GLU 90 far 0 97 0 - 8.1-12.4 HA ALA 116 - H GLU 90 far 0 87 0 - 8.5-24.2 QD PRO 38 - H GLU 90 far 0 92 0 - 8.9-24.0 HA ALA 115 - H GLU 390 far 0 99 0 - 8.9-67.0 QA GLY 106 - H GLU 390 far 0 98 0 - 9.4-49.5 HA ALA 116 - H GLU 390 far 0 87 0 - 9.4-69.1 HA ALA 115 - H GLU 90 far 0 99 0 - 9.5-26.4 HA GLN 59 - H GLU 90 far 0 95 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 12 assignments used, quality = 0.23: HD3 PRO 112 + H GLU 90 OK 23 65 45 79 3.7-32.8 3753/4.8=33, 470/404=29...(7) HA3 GLY 94 - H GLU 90 far 10 98 10 - 4.4-8.7 HA LEU 84 - H GLU 90 far 7 90 8 - 5.0-7.9 HD3 PRO 112 - H GLU 390 far 7 65 10 - 5.4-74.5 HA2 GLY 94 - H GLU 90 far 6 78 8 - 5.7-9.6 HA GLU 113 - H GLU 90 far 2 85 3 - 6.4-28.0 HA ARG 66 - H GLU 90 far 2 81 3 - 5.9-10.0 HA LEU 93 - H GLU 90 far 2 65 3 - 5.7-8.2 HA LEU 62 - H GLU 90 far 0 100 0 - 7.5-10.1 HA LYS 80 - H GLU 90 far 0 97 0 - 8.2-17.1 HA LEU 45 - H GLU 90 far 0 90 0 - 9.2-20.8 HA LEU 62 - H GLU 390 far 0 100 0 - 9.4-76.0 Violated in 19 structures by 4.20 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 10 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.2-3.1 404=97, 1144/3.9=46...(9) H GLY 94 - H LEU 89 far 4 87 5 - 4.7-8.5 H GLY 94 - H GLN 101 far 0 70 0 - 6.3-9.8 H ALA 117 - H GLN 101 far 0 87 0 - 8.6-16.0 H ALA 117 - H LEU 89 far 0 100 0 - 8.7-25.1 H ALA 63 - H LEU 389 far 0 60 0 - 9.3-76.9 H ALA 63 - H LEU 89 far 0 60 0 - 9.4-12.1 H ALA 117 - H GLN 401 far 0 87 0 - 9.7-77.3 H VAL 77 - H LEU 89 far 0 73 0 - 9.8-17.2 H GLU 90 - H GLN 101 far 0 82 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLN 91 OK 99 99 100 99 2.3-2.9 420=85, 4.1/1158=34...(12) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 12 assignments used, quality = 0.80: HA ARG 48 + HE21 GLN 91 OK 80 97 90 92 1.8-10.0 1996=68, 1995/1.7=57...(5) HD2 PRO 126 - HE21 GLN 391 far 2 100 3 - 6.0-60.8 QA GLY 128 - HE21 GLN 391 far 2 92 3 - 5.3-38.1 HA ARG 66 - HE21 GLN 91 far 2 76 3 - 4.1-12.2 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 6.5-12.9 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 6.9-28.3 HA GLU 54 - HE21 GLN 391 far 0 99 0 - 7.7-75.6 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 7.7-72.6 HA GLU 113 - HE21 GLN 91 far 0 71 0 - 7.8-24.4 HA ARG 48 - HE21 GLN 391 far 0 97 0 - 8.3-80.7 HA GLU 54 - HE21 GLN 91 far 0 99 0 - 9.3-18.1 HA GLU 81 - HE21 GLN 91 far 0 97 0 - 9.9-22.0 Violated in 4 structures by 0.60 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 12 assignments used, quality = 1.00: HA GLN 91 + HE21 GLN 91 OK 100 100 100 100 1.8-4.6 5.0=100 HA PHE 92 + HE21 GLN 91 OK 39 81 75 64 2.7-7.9 3232/1064=29...(5) QA GLY 127 - HE21 GLN 391 far 2 100 3 - 6.4-41.2 HA ARG 46 - HE21 GLN 91 far 2 98 3 - 3.1-14.1 HA ARG 46 - HE21 GLN 391 far 2 98 3 - 3.5-76.9 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 7.6-16.6 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 7.7-24.9 HB3 SER 111 - HE21 GLN 91 far 0 78 0 - 8.7-27.4 QA GLY 121 - HE21 GLN 391 far 0 100 0 - 9.1-44.8 HA PRO 112 - HE21 GLN 391 far 0 99 0 - 9.3-73.4 HA GLN 59 - HE21 GLN 391 far 0 90 0 - 9.4-72.7 QA GLY 106 - HE21 GLN 391 far 0 83 0 - 9.9-50.3 Violated in 1 structures by 0.01 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.79: HA ALA 95 + HE21 GLN 91 OK 79 95 85 99 3.3-7.0 ~1719=80, 2.1/1064=59...(7) HA LEU 87 - HE21 GLN 91 poor 8 92 28 31 2.7-9.0 838/4.0=16, ~3211=10, ~3212=8 HA CYS 49 - HE21 GLN 391 far 2 85 3 - 5.9-81.2 HA CYS 49 - HE21 GLN 91 lone 1 85 85 1 3.7-10.1 HA PRO 38 - HE21 GLN 91 far 0 97 0 - 7.4-24.1 Violated in 9 structures by 1.10 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 - 8.3-18.1 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.2-3.2 421=99, 444/429=53...(17) H LEU 62 - H PHE 92 far 2 81 3 - 5.1-8.8 H GLN 64 - H PHE 92 far 0 96 0 - 6.7-10.7 HE1 HIS 51 - H PHE 392 far 0 89 0 - 7.0-82.6 HE1 HIS 51 - H PHE 92 far 0 89 0 - 9.0-13.4 H LEU 62 - H PHE 392 far 0 81 0 - 9.9-76.9 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 5 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.3-2.9 413=99, 1158/4.1=38...(13) H ALA 115 - H PHE 92 far 0 65 0 - 7.1-25.4 H ALA 115 - H PHE 392 far 0 65 0 - 8.1-71.4 H VAL 119 - H PHE 392 far 0 89 0 - 8.6-68.0 H VAL 119 - H PHE 92 far 0 89 0 - 10.0-20.2 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 2.2-3.2 419=96, 429/444=52...(17) 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 5 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 1.9-3.1 438=93, 765/1178=37...(19) HE1 HIS 51 - H GLY 394 far 2 89 3 - 4.4-83.2 HE1 HIS 51 - H GLY 94 far 0 89 0 - 7.2-15.5 H LEU 62 - H GLY 394 far 0 81 0 - 8.0-77.3 H LEU 62 - H GLY 94 far 0 81 0 - 8.8-11.7 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 5 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.1-2.9 431=100, 1725/1111=37...(16) H ARG 123 - H ALA 395 far 2 71 3 - 4.7-66.1 H ALA 61 - H ALA 395 far 0 97 0 - 7.0-78.6 H ALA 61 - H ALA 95 far 0 97 0 - 7.2-12.3 H ALA 117 - H ALA 395 far 0 85 0 - 7.6-70.3 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 2 out of 7 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 2.3-4.2 4.5=100 H LEU 96 + H PHE 92 OK 36 71 55 94 4.5-7.0 3.6/1728=48, 4.6/426=42...(10) HE22 GLN 59 - H PHE 392 far 2 100 3 - 5.1-71.0 HZ PHE 92 - H PHE 92 far 0 87 0 - 6.1-7.9 H PHE 50 - H PHE 92 far 0 92 0 - 6.2-8.2 HE22 GLN 59 - H PHE 92 far 0 100 0 - 7.9-14.1 HE22 GLN 107 - H PHE 92 far 0 97 0 - 8.4-20.3 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.95: QE PHE 47 + H PHE 92 OK 95 100 95 100 2.7-13.7 319/1171=78...(14) QE PHE 47 - H PHE 392 far 5 100 5 - 4.6-58.2 H GLU 67 - H PHE 92 far 0 81 0 - 7.9-10.6 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 8.3-11.2 Violated in 1 structures by 0.43 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 6 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.0-5.3 3241/3.0=73, 431/430=70...(10) HE21 GLN 59 - H PHE 392 far 2 100 3 - 5.6-70.2 HE21 GLN 101 - H PHE 92 far 0 100 0 - 6.7-12.1 HE21 GLN 59 - H PHE 92 far 0 100 0 - 7.6-14.4 H GLY 57 - H PHE 392 far 0 100 0 - 8.3-76.5 H LEU 122 - H PHE 392 far 0 63 0 - 9.2-64.7 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 15 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=97, 2.9/413=55...(10) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.6-2.8 3.0=100 HA PRO 112 - H PHE 92 far 2 100 3 - 4.0-26.2 HA PRO 112 - H PHE 392 far 0 100 0 - 5.2-74.2 HA GLN 59 - H PHE 92 far 0 76 0 - 5.4-12.4 HA GLN 59 - H PHE 392 far 0 76 0 - 6.2-73.3 HB3 SER 111 - H PHE 92 far 0 92 0 - 6.6-29.2 HB3 SER 111 - H PHE 392 far 0 92 0 - 7.5-75.2 QA GLY 106 - H PHE 392 far 0 65 0 - 7.9-51.2 HA GLN 105 - H PHE 92 far 0 100 0 - 8.9-19.5 HA ARG 46 - H PHE 92 far 0 100 0 - 9.2-14.7 HA GLN 105 - H PHE 392 far 0 100 0 - 9.4-74.1 HA ARG 46 - H PHE 392 far 0 100 0 - 9.4-72.4 QA GLY 106 - H PHE 92 far 0 65 0 - 9.8-20.5 QA GLY 121 - H PHE 392 far 0 100 0 - 10.0-45.3 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.97: HA LEU 93 + H PHE 92 OK 96 100 100 96 4.5-5.7 3.0/421=74, 3.6/430=49...(10) HA LEU 62 + H PHE 92 OK 24 73 43 77 3.0-6.9 4.0/2317=46, 1852/4.5=24...(8) HA2 GLY 94 - H PHE 92 far 5 100 5 - 5.7-7.4 HA LEU 84 - H PHE 92 far 0 99 0 - 7.4-9.1 Violated in 19 structures by 0.76 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.86: HB2 PHE 92 + H PHE 92 OK 86 89 100 97 2.1-2.9 4.1=53, 1.8/3247=48...(13) HD2 ARG 66 - H PHE 92 far 0 100 0 - 5.5-11.7 HB2 CYS 49 - H PHE 92 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.6-4.9 419/422=76, 426/431=57...(12) Violated in 1 structures by 0.01 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.1-2.9 423=98, 1111/1725=37...(16) HE21 GLN 101 - H GLY 94 far 15 100 15 - 4.3-9.1 HE21 GLN 59 - H GLY 394 far 0 100 0 - 4.9-70.6 H GLY 57 - H GLY 394 far 0 100 0 - 5.0-77.0 H LEU 122 - H GLY 394 far 0 63 0 - 5.8-65.2 HE21 GLN 59 - H GLY 94 far 0 100 0 - 6.6-17.0 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 5 assignments used, quality = 1.00: H LEU 96 + H GLY 94 OK 100 100 100 100 3.3-4.9 445/431=79, 3.6/1725=59...(19) QD PHE 92 + H GLY 94 OK 70 93 75 99 3.9-6.2 2.5/437=64, 4.3/422=59...(13) HE22 GLN 59 - H GLY 394 far 0 87 0 - 6.3-71.4 HE22 GLN 59 - H GLY 94 far 0 87 0 - 7.3-16.8 QD PHE 92 - H GLY 394 far 0 93 0 - 9.1-58.1 Violated in 1 structures by 0.01 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 3 out of 4 assignments used, quality = 0.86: HE22 GLN 101 + H GLY 94 OK 63 96 68 98 4.1-10.0 3.5/1174=53, 3306/2.9=51...(11) HE21 GLN 91 + H GLY 94 OK 39 60 80 81 3.4-7.4 1720/1725=45...(6) HE22 GLN 105 + H GLY 94 OK 36 99 43 84 3.5-13.1 1231/1180=46...(7) HE22 GLN 105 - H GLY 394 far 2 99 3 - 4.7-76.6 Violated in 9 structures by 0.19 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.7-5.4 3.0/431=97, 2.1/1725=96...(7) HA LEU 87 - H GLY 94 far 5 100 5 - 5.9-8.5 HA PRO 38 - H GLY 94 far 0 68 0 - 9.0-29.3 Violated in 7 structures by 0.03 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 14 assignments used, quality = 0.98: HA GLN 91 + H GLY 94 OK 88 98 98 92 2.8-4.2 3220/2.9=51, 1861=42...(8) HA PHE 92 + H GLY 94 OK 86 93 98 94 3.4-5.2 3.6/422=52, 3.0/437=41...(7) QA GLY 106 - H GLY 394 far 0 65 0 - 5.5-51.6 HA GLN 59 - H GLY 94 far 0 76 0 - 5.7-15.9 HA GLN 59 - H GLY 394 far 0 76 0 - 5.8-73.7 HA PRO 112 - H GLY 94 far 0 100 0 - 6.1-23.1 HA GLN 105 - H GLY 94 far 0 100 0 - 6.2-16.2 HA ARG 46 - H GLY 94 far 0 100 0 - 7.2-17.6 HA PRO 112 - H GLY 394 far 0 100 0 - 7.6-74.6 HA GLN 105 - H GLY 394 far 0 100 0 - 7.7-74.6 QA GLY 121 - H GLY 394 far 0 100 0 - 7.8-45.8 HB3 SER 111 - H GLY 94 far 0 92 0 - 8.9-26.3 QA GLY 127 - H GLY 394 far 0 97 0 - 8.9-41.9 QA GLY 106 - H GLY 94 far 0 65 0 - 9.4-17.3 Violated in 3 structures by 0.04 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 5 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.9 2.9=100 HA LEU 93 + H GLY 94 OK 94 96 100 98 3.4-3.6 3.6=55, 3.0/422=39...(18) 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 - 7.1-10.4 HA LEU 84 - H GLY 94 far 0 100 0 - 7.6-13.0 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 3 assignments used, quality = 0.95: HB2 PHE 92 + H GLY 94 OK 95 100 100 95 4.4-5.6 444/422=74, 4.1/430=52...(6) HA CYS 69 - H GLY 94 far 0 90 0 - 9.8-15.0 HB2 CYS 49 - H GLY 94 far 0 85 0 - 9.8-13.1 Violated in 16 structures by 0.43 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 1.9-3.1 422=99, 1178/765=39...(19) H ARG 123 - H LEU 393 far 0 71 0 - 6.4-66.0 H ALA 61 - H LEU 393 far 0 97 0 - 7.0-78.5 H ALA 61 - H LEU 93 far 0 97 0 - 7.5-12.7 H ALA 117 - H LEU 393 far 0 85 0 - 7.9-70.3 H ALA 117 - H LEU 93 far 0 85 0 - 8.3-19.0 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 1 out of 8 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.7-4.5 431/422=74, 3241/3.6=52...(13) HE21 GLN 101 - H LEU 93 far 15 100 15 - 5.0-9.6 HE21 GLN 59 - H LEU 393 far 5 99 5 - 4.4-71.5 H GLY 57 - H LEU 393 far 2 99 3 - 5.6-77.8 HE21 GLN 59 - H LEU 93 far 0 99 0 - 6.7-15.1 H LEU 122 - H LEU 393 far 0 81 0 - 6.7-66.1 H PHE 47 - H LEU 93 far 0 68 0 - 9.2-15.2 HE21 GLN 64 - H LEU 393 far 0 63 0 - 9.7-82.1 Violated in 2 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 1.8-4.3 4.3=79, 2.5/444=74...(22) H LEU 96 + H LEU 93 OK 78 87 93 97 4.2-5.7 445/439=40, 4.5/768=36...(17) HE22 GLN 59 - H LEU 393 far 2 100 3 - 4.9-72.3 HZ PHE 92 - H LEU 93 far 0 71 0 - 5.6-7.8 HE22 GLN 107 - H LEU 93 far 0 89 0 - 6.9-17.5 HE22 GLN 59 - H LEU 93 far 0 100 0 - 7.0-14.5 H PHE 50 - H LEU 93 far 0 78 0 - 8.7-10.4 HZ PHE 92 - H LEU 393 far 0 71 0 - 8.7-75.0 HE22 GLN 107 - H LEU 393 far 0 89 0 - 9.9-68.7 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 7 assignments used, quality = 0.00: QE PHE 47 - H LEU 93 far 10 100 10 - 5.6-15.2 QE PHE 47 - H LEU 393 far 0 100 0 - 7.5-56.5 H ILE 100 - H LEU 93 far 0 100 0 - 8.0-12.5 H ARG 103 - H LEU 93 far 0 97 0 - 8.3-13.6 H GLU 67 - H LEU 93 far 0 81 0 - 9.3-13.3 H ILE 100 - H LEU 393 far 0 100 0 - 9.3-73.5 H ARG 103 - H LEU 393 far 0 97 0 - 9.9-72.2 Violated in 20 structures by 1.67 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 14 assignments used, quality = 0.99: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.3-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 85 98 95 91 3.4-4.8 3.6/421=53, 1863=35...(7) HA PRO 112 - H LEU 93 far 17 100 18 - 3.6-24.5 HA PRO 112 - H LEU 393 far 5 100 5 - 4.9-75.6 HA GLN 59 - H LEU 393 far 2 76 3 - 5.0-74.6 QA GLY 106 - H LEU 393 far 2 65 3 - 5.0-52.5 HA GLN 59 - H LEU 93 far 0 76 0 - 5.8-13.9 HA GLN 105 - H LEU 93 far 0 100 0 - 6.0-16.5 HB3 SER 111 - H LEU 93 far 0 92 0 - 6.4-27.1 HA GLN 105 - H LEU 393 far 0 100 0 - 6.7-75.5 HB3 SER 111 - H LEU 393 far 0 92 0 - 7.8-76.5 QA GLY 106 - H LEU 93 far 0 65 0 - 7.8-18.0 QA GLY 121 - H LEU 393 far 0 100 0 - 8.3-46.5 HA ARG 46 - H LEU 93 far 0 100 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 94 + H LEU 93 OK 26 99 28 96 4.5-5.5 2.9/422=58, 1.8/3309=38...(11) HA LEU 84 - H LEU 93 far 0 95 0 - 7.3-11.5 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 2 assignments used, quality = 0.95: HB2 PHE 92 + H LEU 93 OK 95 98 100 97 2.0-3.4 3249=50, 429/421=47...(14) HD2 ARG 66 - H LEU 93 far 0 100 0 - 8.3-13.9 Violated in 1 structures by 0.03 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.94: H LEU 96 + H ALA 95 OK 94 100 100 94 1.7-2.7 452=53, 3.6/1111=44...(14) QD PHE 92 - H ALA 95 far 12 93 13 - 4.1-5.7 HE22 GLN 59 - H ALA 95 far 0 87 0 - 5.6-15.5 HE22 GLN 59 - H ALA 395 far 0 87 0 - 7.8-72.3 Violated in 2 structures by 0.02 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.89: HE22 GLN 91 + H ALA 95 OK 89 100 90 99 2.6-6.2 1719/1111=83...(7) Violated in 10 structures by 0.79 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.80: HE22 GLN 101 + H ALA 95 OK 60 96 68 94 2.4-9.9 3306/3.6=46, 3302/3.6=46...(9) HE21 GLN 91 + H ALA 95 OK 50 60 85 99 2.5-7.0 1.7/446=73, 1720/1111=58...(9) HE22 GLN 105 - H ALA 95 poor 20 99 20 - 5.1-14.3 HE22 GLN 105 - H ALA 395 far 0 99 0 - 7.3-77.4 Violated in 2 structures by 0.16 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.8-2.9 3.0=100 HA LEU 87 - H ALA 95 far 0 92 0 - 5.7-10.1 HA CYS 49 - H ALA 95 far 0 85 0 - 7.3-11.3 HA PRO 38 - H ALA 95 far 0 97 0 - 7.7-28.8 HA CYS 49 - H ALA 395 far 0 85 0 - 9.8-76.3 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 11 assignments used, quality = 0.99: HA PHE 92 + H ALA 95 OK 97 99 100 97 2.9-4.2 3232/2.9=55, 3241=53...(9) HA GLN 91 + H ALA 95 OK 75 89 93 92 2.7-5.8 3220/3.6=43, 1860=37...(7) HA ARG 46 - H ALA 95 far 0 99 0 - 6.6-15.4 HA ILE 100 - H ALA 395 far 0 73 0 - 7.3-72.3 HA GLN 105 - H ALA 95 far 0 95 0 - 7.3-17.2 HA PRO 112 - H ALA 95 far 0 99 0 - 7.6-21.5 QA GLY 121 - H ALA 395 far 0 97 0 - 7.9-46.6 QA GLY 127 - H ALA 395 far 0 85 0 - 8.1-42.9 HA PRO 112 - H ALA 395 far 0 99 0 - 8.4-75.5 HA GLN 105 - H ALA 395 far 0 95 0 - 9.3-75.3 HA ILE 100 - H ALA 95 far 0 73 0 - 9.6-12.3 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 5 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 98 99 100 99 2.8-3.5 3.6=82, 2.9/431=55...(13) HA LEU 93 + H ALA 95 OK 85 96 95 94 3.4-4.6 3.6/431=45, 3274/1111=36...(12) HA3 GLY 94 + H ALA 95 OK 72 73 100 98 2.7-3.5 3.6=82, 2.9/431=55...(11) HA LEU 62 - H ALA 95 far 0 89 0 - 7.2-9.7 HA LEU 84 - H ALA 95 far 0 100 0 - 8.0-13.9 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 23 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.3-2.9 3.0=100 QA GLY 106 - H GLN 401 far 0 87 0 - 5.0-58.8 HA GLN 105 - H LEU 89 far 0 73 0 - 6.0-22.1 HA GLN 91 - H LEU 89 far 0 83 0 - 6.1-7.0 HA GLN 59 - H LEU 389 far 0 99 0 - 6.1-73.1 HA GLN 105 - H GLN 101 far 0 58 0 - 6.8-10.7 HA LEU 89 - H GLN 101 far 0 77 0 - 7.0-14.6 HA ALA 115 - H LEU 89 far 0 95 0 - 7.5-27.5 HA GLN 82 - H LEU 89 far 0 100 0 - 7.5-11.0 QD PRO 38 - H GLN 101 far 0 62 0 - 7.6-33.6 HA ALA 116 - H GLN 101 far 0 56 0 - 7.8-13.6 HA GLN 105 - H GLN 401 far 0 58 0 - 8.0-80.2 HA ALA 115 - H GLN 101 far 0 78 0 - 8.6-14.0 QA GLY 106 - H GLN 101 far 0 87 0 - 8.7-10.7 QA GLY 121 - H GLN 401 far 0 51 0 - 8.7-52.9 HA ALA 116 - H LEU 89 far 0 71 0 - 9.0-25.2 HA ALA 116 - H LEU 389 far 0 71 0 - 9.2-71.1 HA ALA 116 - H GLN 401 far 0 56 0 - 9.2-79.7 HA ALA 115 - H LEU 389 far 0 95 0 - 9.2-69.0 QA GLY 106 - H LEU 89 far 0 100 0 - 9.6-23.1 QA GLY 106 - H LEU 389 far 0 100 0 - 9.8-51.3 HA GLN 59 - H LEU 89 far 0 99 0 - 9.9-13.3 HA GLN 91 - H GLN 101 far 0 66 0 - 9.9-13.0 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 8 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 1.7-2.7 445=100, 1111/3.6=48...(16) HE21 GLN 101 + H LEU 96 OK 68 100 70 97 2.3-7.0 1194/1183=29...(27) HE21 GLN 59 - H LEU 96 far 2 100 3 - 3.8-14.5 H GLY 57 - H LEU 396 far 0 100 0 - 4.9-80.2 HE21 GLN 59 - H LEU 396 far 0 100 0 - 6.9-73.8 H LEU 122 - H LEU 396 far 0 63 0 - 7.4-68.3 H GLY 57 - H LEU 96 far 0 100 0 - 8.7-12.3 HE21 GLN 101 - H LEU 396 far 0 100 0 - 8.8-80.8 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 2 assignments used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.4-4.5 466=80, 3.5/3438=71...(9) H GLU 99 - H GLN 401 far 0 100 0 - 6.9-80.3 Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 2 out of 10 assignments used, quality = 1.00: H ILE 100 + H GLN 101 OK 98 100 100 98 2.0-3.1 231=53, 3.0/474=39...(19) H ARG 103 + H GLN 101 OK 84 97 95 91 3.8-4.5 231=41, 3.6/1793=26...(17) QE PHE 47 - H LEU 89 far 0 87 0 - 4.8-17.0 H ARG 103 - H GLN 401 far 0 97 0 - 5.8-79.3 H ILE 100 - H GLN 401 far 0 100 0 - 6.1-80.7 QE PHE 47 - H LEU 389 far 0 87 0 - 6.1-57.9 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 6.7-8.9 QE PHE 47 - H GLN 101 far 0 100 0 - 8.6-16.5 H GLU 67 - H LEU 89 far 0 64 0 - 8.8-11.2 H TRP 72 - H LEU 89 far 0 64 0 - 9.6-13.1 Violated in 1 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 3 out of 7 assignments used, quality = 0.72: HA LEU 93 + HE21 GLN 101 OK 45 83 63 86 2.8-6.8 2.9/1199=33...(14) HA2 GLY 94 + HE21 GLN 101 OK 33 92 40 89 2.4-9.4 3302/1.7=38, ~3306=31...(13) HA3 GLY 94 + HE21 GLN 101 OK 26 90 33 88 3.7-9.6 3306/1.7=36, ~3302=31...(13) HA VAL 104 - HE21 GLN 101 far 0 71 0 - 6.4-11.4 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 7.5-81.0 HA VAL 104 - HE21 GLN 401 far 0 71 0 - 8.3-76.5 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 9.1-15.7 Violated in 13 structures by 0.60 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 3 out of 7 assignments used, quality = 0.80: HA2 GLY 94 + HE22 GLN 101 OK 48 92 58 91 2.2-9.9 3302=45, 1.8/3306=45...(9) HA3 GLY 94 + HE22 GLN 101 OK 43 90 53 91 2.6-10.3 1.8/3302=46, 3306=42...(10) HA LEU 93 + HE22 GLN 101 OK 33 83 45 88 4.1-8.2 455/1.7=34, ~1199=27...(11) HA VAL 104 - HE22 GLN 101 far 0 71 0 - 6.8-12.4 HA LEU 93 - HE22 GLN 401 far 0 83 0 - 8.4-82.1 HA VAL 104 - HE22 GLN 401 far 0 71 0 - 9.4-76.1 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 9.7-80.6 Violated in 9 structures by 0.63 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.8-3.4 467=99, 1793/2.9=51...(15) H GLN 101 - H ALA 402 far 2 100 3 - 5.1-81.1 H GLN 59 - H ALA 402 far 0 96 0 - 5.8-81.8 H GLY 127 - H ALA 102 far 0 96 0 - 8.8-24.1 H ALA 116 - H ALA 402 far 0 100 0 - 9.2-79.8 H ALA 116 - H ALA 102 far 0 100 0 - 9.9-15.5 H LEU 89 - H ALA 102 far 0 99 0 - 10.0-17.4 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 5 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 95 100 100 95 2.1-2.9 230=52, 242/2.9=49...(16) H ILE 100 + H ALA 102 OK 92 100 98 94 3.4-4.7 230=46, 3.6/2033=31...(16) H ILE 100 - H ALA 402 far 0 100 0 - 5.1-81.8 H ARG 103 - H ALA 402 far 0 100 0 - 6.2-80.4 QE PHE 47 - H ALA 102 far 0 98 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.6-3.5 3.6=100 HA PRO 38 - H LEU 96 far 0 68 0 - 7.4-30.8 HA LEU 87 - H LEU 96 far 0 100 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.3-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 6.6-9.3 HA ALA 43 - H LEU 96 far 0 95 0 - 8.0-20.6 HA LEU 96 - H LEU 396 far 0 99 0 - 8.6-81.0 HA GLU 85 - H LEU 96 far 0 95 0 - 9.5-14.1 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 6 assignments used, quality = 0.99: HA2 GLY 94 + H LEU 96 OK 85 92 98 95 3.7-5.2 3.6/445=62, 2.9/432=30...(12) HA3 GLY 94 + H LEU 96 OK 81 90 95 95 3.6-5.7 3.6/445=62, 2.9/432=30...(12) HA LEU 93 + H LEU 96 OK 78 83 95 99 3.0-4.7 3332/1188=48...(19) HA LEU 62 - H LEU 96 far 0 98 0 - 6.2-10.8 HA VAL 104 - H LEU 96 far 0 71 0 - 7.7-13.3 HA ARG 66 - H LEU 96 far 0 63 0 - 9.1-14.8 Violated in 1 structures by 0.06 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.87: HA GLN 101 + H LEU 96 OK 87 100 88 100 3.9-6.9 3509/3.3=77...(21) HA GLN 101 - H LEU 396 far 0 100 0 - 8.3-78.7 Violated in 18 structures by 0.83 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.3-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 3 68 5 - 3.8-8.5 QD ARG 124 - H LEU 396 far 0 96 0 - 6.9-43.6 QD ARG 46 - H LEU 96 far 0 81 0 - 7.1-17.9 HD3 PRO 97 - H LEU 396 far 0 100 0 - 8.3-78.4 QD ARG 103 - H LEU 96 far 0 97 0 - 8.4-12.1 QD ARG 124 - H LEU 96 far 0 96 0 - 8.6-20.4 QD ARG 103 - H LEU 396 far 0 97 0 - 9.0-51.2 HB2 PHE 50 - H LEU 396 far 0 68 0 - 9.3-76.9 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.2-3.6 3.5=100 HA GLU 99 - H GLU 399 far 2 100 3 - 4.2-81.2 HA PRO 98 - H GLU 399 far 0 100 0 - 5.4-82.0 HA ARG 103 - H GLU 399 far 0 68 0 - 6.4-80.3 HA ALA 102 - H GLU 99 far 0 73 0 - 6.4-8.5 HA ALA 102 - H GLU 399 far 0 73 0 - 6.7-81.6 HA ARG 103 - H GLU 99 far 0 68 0 - 7.3-9.7 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 9 assignments used, quality = 1.00: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 2.7-4.0 2.5/1190=85, 3445=66...(9) HD2 PRO 97 + H GLU 99 OK 68 83 93 89 5.0-6.9 3.6/1190=70, 3.0/1191=34...(6) HA GLU 54 - H GLU 399 far 17 99 18 - 5.0-81.7 HA GLU 54 - H GLU 99 far 10 99 10 - 5.2-14.5 HD3 PRO 98 - H GLU 399 far 5 100 5 - 5.2-82.8 HD3 PRO 58 - H GLU 399 far 4 76 5 - 5.6-82.8 HD2 PRO 97 - H GLU 399 far 2 83 3 - 6.3-79.5 QA GLY 128 - H GLU 99 far 0 100 0 - 7.6-22.7 HD3 PRO 58 - H GLU 99 far 0 76 0 - 8.3-17.5 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.4-4.5 453=100, 3438/3.5=79...(9) H GLN 59 - H GLU 399 far 2 100 3 - 6.6-81.0 H GLN 101 - H GLU 399 far 0 100 0 - 6.9-80.3 H ALA 116 - H GLU 99 far 0 96 0 - 9.8-18.6 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 6 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.8-3.4 457=93, 2.9/1793=47...(15) H ALA 102 - H GLN 401 far 0 99 0 - 5.1-81.1 H GLY 106 - H GLN 401 far 0 78 0 - 5.2-79.3 H GLY 106 - H GLN 101 far 0 78 0 - 7.5-9.9 H GLY 106 - H LEU 89 far 0 62 0 - 9.2-23.6 H ALA 102 - H LEU 89 far 0 85 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 3 out of 9 assignments used, quality = 0.91: H LEU 96 + H GLN 101 OK 70 100 70 100 4.3-6.9 462/2.9=66, 1188/1140=64...(16) QD PHE 92 + H LEU 89 OK 58 77 75 100 4.8-7.5 3200/3198=62, 142/4.5=50...(10) QD PHE 92 + H GLN 101 OK 27 93 30 96 5.2-9.4 148/1140=58...(13) HE22 GLN 59 - H LEU 389 far 2 70 3 - 5.9-70.8 HE22 GLN 59 - H GLN 401 far 0 87 0 - 7.3-79.4 HE22 GLN 59 - H GLN 101 far 0 87 0 - 7.6-17.0 H LEU 96 - H LEU 89 far 0 87 0 - 7.7-11.3 H LEU 96 - H GLN 401 far 0 100 0 - 8.0-77.6 QD PHE 92 - H GLN 401 far 0 93 0 - 8.8-58.5 Violated in 11 structures by 0.29 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 2 out of 11 assignments used, quality = 0.91: HA PRO 98 + H GLN 101 OK 86 100 88 98 3.2-5.3 3438=67, 3433/2.9=38...(12) HA LEU 86 + H LEU 89 OK 34 51 90 74 4.1-5.3 3.6/366=28, 408/404=28...(5) HA GLU 99 - H GLN 101 poor 19 96 23 88 4.6-5.7 2032=42, 3.0/453=35...(10) HA ARG 103 - H GLN 401 far 2 85 3 - 3.6-77.2 HA PRO 98 - H GLN 401 far 0 100 0 - 5.8-82.5 HA ARG 103 - H GLN 101 far 0 85 0 - 6.1-7.4 HA GLU 99 - H GLN 401 far 0 96 0 - 6.5-78.0 HA LEU 118 - H GLN 401 far 0 60 0 - 7.4-73.1 HA LEU 118 - H GLN 101 far 0 60 0 - 7.6-17.4 HA GLU 76 - H LEU 89 far 0 44 0 - 8.4-17.8 HA PHE 50 - H LEU 89 far 0 62 0 - 9.5-13.7 Violated in 17 structures by 0.37 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 3 out of 20 assignments used, quality = 0.64: HD3 PRO 112 + H LEU 89 OK 37 51 75 96 3.0-33.8 2.3/3811=55, 2.3/3813=47...(11) HA LEU 84 + H LEU 89 OK 25 74 53 63 3.1-6.6 3020/4.7=30, 3017/366=26...(6) HA LEU 93 + H GLN 101 OK 24 65 53 69 3.5-8.1 3332/1140=37...(7) HD3 PRO 112 - H LEU 389 far 6 51 13 - 3.3-76.6 HA3 GLY 94 - H GLN 101 far 2 98 3 - 5.3-10.6 HA3 GLY 94 - H LEU 89 far 2 83 3 - 4.7-10.5 HA2 GLY 94 - H GLN 101 far 2 78 3 - 5.5-10.0 HA ARG 66 - H LEU 89 far 2 64 3 - 5.4-8.4 HA GLU 113 - H LEU 89 far 0 68 0 - 5.7-29.2 HA LEU 93 - H LEU 89 far 0 51 0 - 5.7-9.1 HA VAL 104 - H GLN 101 far 0 87 0 - 5.9-8.4 HA LEU 62 - H LEU 89 far 0 87 0 - 6.0-9.3 HA2 GLY 94 - H LEU 89 far 0 62 0 - 6.1-11.3 HA VAL 104 - H GLN 401 far 0 87 0 - 6.1-79.8 HA LYS 80 - H LEU 89 far 0 81 0 - 6.7-16.1 HA LEU 93 - H GLN 401 far 0 65 0 - 7.7-77.8 HA GLU 113 - H LEU 389 far 0 68 0 - 8.5-74.1 HA VAL 104 - H LEU 89 far 0 70 0 - 8.6-22.1 HD3 PRO 112 - H GLN 101 far 0 65 0 - 9.5-18.4 HA LEU 62 - H GLN 101 far 0 100 0 - 9.7-15.6 Violated in 3 structures by 0.14 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.6-2.8 2.9=100 HA GLN 101 - H GLN 401 far 5 100 5 - 3.4-81.4 HA GLN 101 - H LEU 89 far 0 87 0 - 6.8-15.1 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 = 0.97: HB2 PHE 92 + H LEU 89 OK 97 100 98 99 3.7-6.1 3168/3.0=85...(8) HA CYS 69 - H LEU 89 far 5 90 5 - 6.2-12.0 HB2 PHE 92 - H GLN 101 far 2 87 3 - 6.2-12.2 HD2 ARG 66 - H LEU 89 far 0 97 0 - 6.7-11.6 HE2 LYS 80 - H LEU 89 far 0 85 0 - 9.0-16.0 Violated in 6 structures by 0.32 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 15 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/1136=51...(15) HA PRO 112 - H LEU 89 poor 16 62 25 - 4.5-30.3 HB3 SER 111 - H LEU 389 far 2 84 3 - 4.2-75.2 HA PRO 112 - H LEU 389 far 2 62 3 - 4.4-74.2 HA ILE 100 - H GLN 401 far 0 98 0 - 5.2-79.4 HB3 SER 111 - H LEU 89 far 0 84 0 - 5.6-33.2 HA PHE 92 - H LEU 89 far 0 83 0 - 5.9-7.7 HA GLN 105 - H LEU 89 far 0 49 0 - 6.0-22.1 HA PHE 92 - H GLN 101 far 0 98 0 - 6.7-11.7 HA GLN 105 - H GLN 101 far 0 63 0 - 6.8-10.7 HA PRO 112 - H GLN 101 far 0 78 0 - 7.3-15.5 HA GLN 105 - H GLN 401 far 0 63 0 - 8.0-80.2 HB3 SER 79 - H LEU 89 far 0 86 0 - 8.5-14.8 QA GLY 121 - H GLN 401 far 0 71 0 - 8.7-52.9 HD2 PRO 75 - H LEU 89 far 0 87 0 - 9.2-14.1 Violated in 13 structures by 0.01 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.7-5.1 434/1194=76, 4089/3.5=70...(27) HA GLN 101 - HE21 GLN 401 far 2 100 3 - 5.5-80.4 Violated in 7 structures by 0.11 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 8 assignments used, quality = 0.97: HA PRO 98 + HE21 GLN 101 OK 97 100 98 100 3.0-5.5 3436=86, 478/1.7=67...(7) HA GLU 99 - HE21 GLN 101 poor 16 96 25 68 3.3-8.9 2032/481=38, ~1192=14...(9) HA ARG 103 - HE21 GLN 101 far 15 85 18 - 5.5-10.8 HA GLU 99 - HE21 GLN 401 far 0 96 0 - 6.4-74.8 HA PRO 98 - HE21 GLN 401 far 0 100 0 - 7.1-79.3 HA ARG 103 - HE21 GLN 401 far 0 85 0 - 7.5-73.9 HA LEU 118 - HE21 GLN 401 far 0 60 0 - 7.9-69.8 HA LEU 118 - HE21 GLN 101 far 0 60 0 - 9.8-17.6 Violated in 6 structures by 0.09 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 4.4-6.0 475/1.7=87, 434/3.5=78...(23) HA GLN 101 - HE22 GLN 401 far 0 96 0 - 7.2-80.1 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 9.3-75.5 Violated in 19 structures by 0.54 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 9 assignments used, quality = 0.91: HA PRO 98 + HE22 GLN 101 OK 91 100 93 98 1.9-6.5 3436/1.7=77, 4095/3.5=48...(5) HA GLU 99 - HE22 GLN 101 poor 15 96 25 62 2.5-10.0 2032/482=34, ~1192=15...(8) HA ARG 103 - HE22 GLN 101 far 13 85 15 - 4.6-11.7 HA GLU 99 - HE22 GLN 401 far 0 96 0 - 7.4-74.5 HA PRO 98 - HE22 GLN 401 far 0 100 0 - 8.6-79.0 HA LEU 118 - HE22 GLN 401 far 0 60 0 - 8.7-69.4 HA LEU 118 - HE22 GLN 101 far 0 60 0 - 8.7-18.8 HA ARG 103 - HE22 GLN 401 far 0 85 0 - 8.9-73.6 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 9.3-17.2 Violated in 10 structures by 0.22 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 17 97 18 - 2.4-9.9 H GLY 57 - HE22 GLN 401 far 5 99 5 - 2.8-81.5 H LEU 122 - HE22 GLN 101 far 0 81 0 - 5.6-18.7 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 6.5-75.0 HE21 GLN 59 - HE22 GLN 101 far 0 99 0 - 7.1-18.4 H LEU 122 - HE22 GLN 401 far 0 81 0 - 7.7-69.6 HE21 GLN 64 - HE22 GLN 401 far 0 63 0 - 9.4-82.3 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 9.7-82.2 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 6 81 8 - 2.8-10.9 HE22 GLN 105 - HE21 GLN 401 far 0 81 0 - 7.2-81.3 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 9.7-82.2 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 6 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.5-4.9 4109/1194=75...(25) H GLN 59 - HE21 GLN 401 far 2 96 3 - 6.1-78.4 H GLN 101 - HE21 GLN 401 far 0 100 0 - 6.8-79.3 H GLN 59 - HE21 GLN 101 far 0 96 0 - 7.3-15.0 H LEU 89 - HE21 GLN 101 far 0 99 0 - 8.5-15.8 H ALA 116 - HE21 GLN 401 far 0 100 0 - 9.6-76.5 Violated in 2 structures by 0.03 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.2-6.1 481/1.7=95, 4109/3.5=87...(21) H GLN 59 - HE22 GLN 401 far 2 96 3 - 4.7-78.0 H GLN 59 - HE22 GLN 101 far 0 96 0 - 8.1-16.7 H GLN 101 - HE22 GLN 401 far 0 100 0 - 8.3-79.0 H ALA 116 - HE22 GLN 401 far 0 100 0 - 8.3-76.1 H LEU 89 - HE22 GLN 101 far 0 99 0 - 8.8-16.7 H GLY 127 - HE22 GLN 401 far 0 96 0 - 9.8-62.3 Violated in 12 structures by 0.22 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 97 - H ALA 102 far 0 68 0 - 6.0-7.8 HA PRO 97 - H ALA 402 far 0 68 0 - 8.2-81.0 HA HIS 51 - H ALA 102 far 0 92 0 - 9.6-15.2 Violated in 20 structures by 2.55 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 3 out of 6 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.3-2.9 3.0=100 HA PRO 98 + H ALA 102 OK 55 83 88 76 2.9-4.3 3438/467=26, 3437=24...(9) HA GLU 99 + H ALA 102 OK 35 97 50 71 3.7-5.3 2033=39, 2032/467=24...(8) HA ALA 102 - H ALA 402 far 0 98 0 - 5.4-82.1 HA GLU 99 - H ALA 402 far 0 97 0 - 6.7-79.2 HA PRO 98 - H ALA 402 far 0 83 0 - 7.8-82.6 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 3 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.2-3.6 3.6=100 HA GLN 101 - H ALA 402 far 5 96 5 - 3.3-79.9 HD3 PRO 109 - H ALA 102 far 0 68 0 - 8.9-12.7 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 8 assignments used, quality = 0.95: H ARG 103 + H VAL 104 OK 95 97 100 98 2.0-2.9 241/728=49, 495/637=32...(18) H ILE 100 - H VAL 104 far 7 100 8 - 4.2-7.2 H ARG 103 - H VAL 404 far 0 97 0 - 5.1-81.2 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 6.4-21.9 H TRP 72 - H GLU 41 far 0 62 0 - 6.6-19.0 H ILE 100 - H VAL 404 far 0 100 0 - 7.8-82.5 QE PHE 47 - H GLU 41 far 0 85 0 - 8.9-12.7 HZ2 TRP 72 - H GLU 341 far 0 85 0 - 8.9-68.4 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 1.9-4.4 491=99, 1233/4.0=50...(11) HE21 GLN 107 - H ARG 108 poor 18 73 45 55 2.6-6.4 508/3.6=23, 6.6/491=18...(9) HE21 GLN 107 - H ARG 408 far 4 73 5 - 2.9-74.4 H GLN 107 - H ARG 408 far 3 100 3 - 3.5-78.1 H SER 111 - H ARG 408 far 2 99 3 - 3.3-73.3 H SER 111 - H ARG 108 far 2 99 3 - 4.1-8.2 Violated in 8 structures by 0.14 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 15 assignments used, quality = 0.95: HA VAL 104 + HE22 GLN 107 OK 95 100 95 100 1.7-6.9 489/1.7=78, 3588/2.3=66...(12) HA VAL 104 - HE22 GLN 407 far 2 100 3 - 5.3-77.1 HA2 GLY 110 - HE22 GLN 407 far 2 87 3 - 5.2-70.3 HD2 PRO 126 - HE22 GLN 107 far 2 81 3 - 4.8-19.2 HD3 PRO 58 - HE22 GLN 407 far 0 93 0 - 6.0-78.6 HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 6.3-12.4 HD3 PRO 112 - HE22 GLN 407 far 0 100 0 - 7.4-67.9 HD3 PRO 112 - HE22 GLN 107 far 0 100 0 - 7.7-15.2 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 8.5-14.4 HA3 GLY 94 - HE22 GLN 107 far 0 95 0 - 8.6-18.1 HD3 PRO 58 - HE22 GLN 107 far 0 93 0 - 9.1-18.6 HA ARG 66 - HE22 GLN 107 far 0 100 0 - 9.7-27.1 HD2 PRO 97 - HE22 GLN 107 far 0 89 0 - 9.9-16.1 HA LYS 80 - HE22 GLN 107 far 0 97 0 - 9.9-29.6 HD2 PRO 126 - HE22 GLN 407 far 0 81 0 - 9.9-71.7 Violated in 2 structures by 0.26 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 13 assignments used, quality = 0.95: HA VAL 104 + HE21 GLN 107 OK 95 100 95 100 1.8-7.2 488/1.7=75, 3588/2.3=65...(14) HA VAL 104 - HE21 GLN 407 far 2 100 3 - 5.8-77.0 HD3 PRO 58 - HE21 GLN 407 far 2 81 3 - 4.9-78.4 HA2 GLY 110 - HE21 GLN 407 far 2 71 3 - 5.8-70.2 HD2 PRO 126 - HE21 GLN 107 far 2 63 3 - 4.0-19.4 HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 6.3-13.5 HD3 PRO 112 - HE21 GLN 407 far 0 96 0 - 7.1-67.7 HD3 PRO 58 - HE21 GLN 107 far 0 81 0 - 7.9-17.1 HA3 GLY 94 - HE21 GLN 107 far 0 99 0 - 8.7-17.2 HA GLU 113 - HE21 GLN 107 far 0 100 0 - 8.7-15.5 HA LYS 80 - HE21 GLN 107 far 0 100 0 - 8.8-28.4 HD3 PRO 112 - HE21 GLN 107 far 0 96 0 - 8.9-16.7 HD2 PRO 126 - HE21 GLN 407 far 0 63 0 - 9.1-73.0 Violated in 3 structures by 0.17 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.85: H GLY 106 + H GLN 107 OK 85 99 100 87 2.3-2.8 4.6=60, 4.7/509=29...(5) H GLY 106 - H GLN 407 far 5 99 5 - 4.9-80.2 H LEU 84 - H GLN 107 far 0 65 0 - 7.1-32.0 H ALA 102 - H GLN 407 far 0 99 0 - 7.6-80.1 H ALA 102 - H GLN 107 far 0 99 0 - 8.1-9.8 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 5 assignments used, quality = 0.95: H ARG 108 + H GLN 107 OK 95 99 100 95 1.9-4.4 487=68, 4.0/1233=43...(11) H ARG 108 - H GLN 407 far 2 99 3 - 3.5-78.1 H ARG 124 - H GLN 407 far 0 81 0 - 5.4-71.2 H LEU 84 - H GLN 107 far 0 71 0 - 7.1-32.0 H ARG 124 - H GLN 107 far 0 81 0 - 7.9-15.8 Violated in 9 structures by 0.25 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.3-2.8 4.6=100 HE21 GLN 107 + H GLY 106 OK 56 73 95 80 2.6-6.5 506/2.5=36, 6.6/490=35...(5) H GLN 107 - H GLY 406 far 5 100 5 - 4.9-80.2 HE21 GLN 107 - H GLY 406 far 4 73 5 - 4.9-76.5 H SER 111 - H GLY 106 far 0 99 0 - 9.1-12.7 H SER 111 - H GLY 406 far 0 99 0 - 9.2-74.6 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 3 assignments used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.4-3.0 4.7=100 H GLN 105 - H GLY 406 far 5 99 5 - 3.6-79.4 H GLU 60 - H GLY 406 far 0 99 0 - 7.2-79.5 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 5 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-2.9 637=100, 728/3577=38...(14) H VAL 104 - H GLN 405 far 2 100 3 - 4.4-79.9 H GLY 121 - H GLN 105 far 0 100 0 - 6.7-14.6 H GLY 121 - H GLN 405 far 0 100 0 - 7.1-73.7 H ALA 115 - H GLN 105 far 0 73 0 - 8.4-14.7 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 4 assignments used, quality = 0.86: H ARG 103 + H GLN 105 OK 86 87 100 99 3.4-4.5 486/637=73, 3.6/513=57...(10) H ARG 103 - H GLN 405 far 2 87 3 - 5.3-79.3 H ILE 100 - H GLN 105 far 0 95 0 - 6.3-9.7 H ILE 100 - H GLN 405 far 0 95 0 - 7.8-80.6 Violated in 3 structures by 0.04 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.87: HA ALA 102 + HE21 GLN 105 OK 87 100 88 100 2.0-7.1 1591=92, 1587/4.0=72...(10) HA PRO 98 - HE21 GLN 105 far 9 63 15 - 4.8-11.0 HA ALA 102 - HE21 GLN 405 far 0 100 0 - 7.2-77.5 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 7.8-12.7 HA GLU 99 - HE21 GLN 405 far 0 87 0 - 9.7-74.5 Violated in 4 structures by 0.24 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 7 assignments used, quality = 0.86: HA ALA 102 + HE22 GLN 105 OK 86 98 88 100 2.4-7.4 496/1.7=84, 1587/4.0=76...(10) HA PRO 98 - HE22 GLN 105 far 8 83 10 - 4.8-9.8 HA ALA 102 - HE22 GLN 405 far 0 98 0 - 7.1-77.9 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.3-12.3 HD2 PRO 112 - HE22 GLN 105 far 0 99 0 - 9.1-23.1 HA PRO 98 - HE22 GLN 405 far 0 83 0 - 9.6-79.5 HA GLU 99 - HE22 GLN 405 far 0 97 0 - 9.6-75.0 Violated in 5 structures by 0.16 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.2-3.6 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 2.9=100 HA GLN 107 - H ARG 408 far 5 95 5 - 1.6-76.0 HA ARG 108 - H ARG 408 far 4 71 5 - 4.9-74.8 HA PRO 75 - H ARG 108 far 0 98 0 - 5.7-39.6 HA ARG 124 - H ARG 408 far 0 68 0 - 7.7-67.0 HA ARG 123 - H ARG 108 far 0 93 0 - 9.5-16.7 HA ARG 123 - H ARG 408 far 0 93 0 - 9.5-70.8 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 4 assignments used, quality = 0.00: HA ARG 74 - H ARG 108 far 0 98 0 - 5.5-41.2 HD2 PRO 112 - H ARG 408 far 0 99 0 - 6.1-71.0 HD2 PRO 112 - H ARG 108 far 0 99 0 - 6.7-12.9 HA ALA 102 - H ARG 108 far 0 98 0 - 7.6-12.8 Violated in 20 structures by 5.52 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 13 assignments used, quality = 0.31: HA GLN 105 + H ARG 108 OK 31 95 50 66 2.8-7.8 3632/4.2=47, 527/491=28...(4) HD2 PRO 75 - H ARG 108 far 5 95 5 - 4.7-39.7 HA PRO 112 - H ARG 408 far 2 99 3 - 3.5-73.3 HA PRO 112 - H ARG 108 far 2 99 3 - 4.7-11.9 HB3 SER 111 - H ARG 408 far 2 99 3 - 5.6-72.3 QA GLY 121 - H ARG 408 far 2 97 3 - 4.5-51.4 QA GLY 127 - H ARG 108 far 2 85 3 - 3.3-23.0 HB3 SER 111 - H ARG 108 far 0 99 0 - 6.9-11.7 HA GLN 105 - H ARG 408 far 0 95 0 - 7.3-75.5 HA PHE 92 - H ARG 108 far 0 99 0 - 7.4-23.6 HB3 SER 79 - H ARG 108 far 0 97 0 - 7.5-37.8 QA GLY 121 - H ARG 108 far 0 97 0 - 7.5-12.2 HA ILE 100 - H ARG 108 far 0 73 0 - 7.8-14.8 Violated in 15 structures by 1.57 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.70: HD2 PRO 109 + H ARG 108 OK 70 78 100 89 1.6-4.7 4.8=54, 2.3/1247=38...(8) HD2 PRO 109 - H ARG 408 far 2 78 3 - 2.5-76.5 HA ARG 70 - H ARG 108 far 0 76 0 - 8.3-36.3 HA MET 83 - H ARG 108 far 0 76 0 - 9.2-34.8 Violated in 5 structures by 0.11 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 5 assignments used, quality = 0.00: HD3 PRO 75 - H ARG 108 far 4 71 5 - 3.7-38.3 QD ARG 74 - H ARG 108 far 2 99 3 - 5.1-37.7 QD ARG 124 - H ARG 408 far 2 87 3 - 6.0-46.5 HD2 ARG 70 - H ARG 108 far 0 71 0 - 7.2-37.9 QD ARG 124 - H ARG 108 far 0 87 0 - 8.2-18.9 Violated in 18 structures by 6.90 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 3 out of 14 assignments used, quality = 0.94: QA GLY 106 + HE22 GLN 107 OK 88 100 95 93 2.1-6.0 ~1232=56, 506/1.7=53...(7) HA GLN 105 + HE22 GLN 107 OK 39 73 70 76 2.0-6.9 3.0/512=63, 506/1.7=18...(4) HA ALA 115 + HE22 GLN 107 OK 22 95 30 76 4.0-7.8 3937/3914=58...(3) QA GLY 127 - HE22 GLN 107 far 7 87 8 - 5.2-19.8 QA GLY 106 - HE22 GLN 407 far 5 100 5 - 4.0-57.2 QA GLY 121 - HE22 GLN 407 far 3 65 5 - 3.2-55.1 QA GLY 121 - HE22 GLN 107 far 3 65 5 - 3.4-10.8 HA LEU 89 - HE22 GLN 107 far 2 93 3 - 4.9-20.6 HA GLN 105 - HE22 GLN 407 far 2 73 3 - 3.4-73.4 HA ALA 115 - HE22 GLN 407 far 0 95 0 - 6.8-75.3 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 7.9-11.2 HA ALA 116 - HE22 GLN 407 far 0 71 0 - 8.3-76.4 HA LEU 89 - HE22 GLN 407 far 0 93 0 - 9.4-68.4 QA GLY 127 - HE22 GLN 407 far 0 87 0 - 9.8-50.9 Violated in 5 structures by 0.06 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 2 out of 10 assignments used, quality = 0.98: HA GLN 107 + HE22 GLN 107 OK 98 99 100 99 1.9-5.6 508/1.7=74, 5.7=69...(6) HA ARG 108 + HE22 GLN 107 OK 21 87 38 65 2.9-8.2 468/3.9=35, 508/1.7=17...(6) HA LEU 122 - HE22 GLN 107 poor 17 76 23 - 2.7-10.8 HA GLN 107 - HE22 GLN 407 far 5 99 5 - 2.4-77.8 HA ARG 108 - HE22 GLN 407 far 4 87 5 - 4.4-72.6 HA ARG 123 - HE22 GLN 407 far 2 99 3 - 6.3-74.9 HA LEU 122 - HE22 GLN 407 far 2 76 3 - 3.0-73.6 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 6.7-13.7 HB2 SER 111 - HE22 GLN 407 far 0 73 0 - 8.0-69.6 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 9.4-14.3 Violated in 4 structures by 0.07 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 5 assignments used, quality = 0.00: QD ARG 124 - HE21 GLN 107 far 5 97 5 - 3.9-16.9 QD ARG 124 - HE21 GLN 407 far 2 97 3 - 6.4-51.3 HD3 PRO 97 - HE21 GLN 107 far 0 71 0 - 8.8-14.6 QD ARG 74 - HE21 GLN 107 far 0 90 0 - 9.9-32.7 HD3 PRO 97 - HE21 GLN 407 far 0 71 0 - 10.0-75.0 Violated in 19 structures by 3.85 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 2 out of 15 assignments used, quality = 0.89: QA GLY 106 + HE21 GLN 107 OK 85 100 90 95 2.2-6.8 ~1232=54, 503/1.7=45...(7) HA GLN 105 + HE21 GLN 107 OK 29 89 40 81 2.6-7.4 ~512=44, 4.7/1240=30...(6) HA ALA 115 - HE21 GLN 107 poor 15 83 38 50 3.4-8.9 3942/3920=25...(3) QA GLY 106 - HE21 GLN 407 far 10 100 10 - 3.3-57.0 QA GLY 127 - HE21 GLN 107 far 10 97 10 - 4.2-19.6 QA GLY 121 - HE21 GLN 407 far 6 83 8 - 1.8-56.1 QA GLY 121 - HE21 GLN 107 far 4 83 5 - 4.2-12.1 HA GLN 105 - HE21 GLN 407 far 2 89 3 - 1.8-73.2 HA ALA 115 - HE21 GLN 407 far 2 83 3 - 6.1-75.2 HA LEU 89 - HE21 GLN 107 far 2 81 3 - 4.4-19.5 HA PRO 112 - HE21 GLN 107 far 2 76 3 - 5.6-14.3 HA PRO 112 - HE21 GLN 407 far 0 76 0 - 6.6-70.8 HA GLN 59 - HE21 GLN 407 far 0 100 0 - 8.6-75.0 QA GLY 127 - HE21 GLN 407 far 0 97 0 - 8.8-52.0 HA GLN 91 - HE21 GLN 107 far 0 95 0 - 9.9-19.6 Violated in 12 structures by 0.15 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 2 out of 8 assignments used, quality = 0.52: HA ARG 103 + HE21 GLN 107 OK 37 100 58 65 3.6-10.8 3570/489=34, 4.9/1240=31...(4) HA LEU 118 + HE21 GLN 107 OK 23 99 28 85 3.8-10.2 3.0/1239=64, 887/3915=31...(5) HA LEU 118 - HE21 GLN 407 far 5 99 5 - 2.8-76.8 HA ARG 103 - HE21 GLN 407 far 2 100 3 - 6.3-79.4 HA2 GLY 57 - HE21 GLN 407 far 0 76 0 - 6.8-77.9 HA PRO 98 - HE21 GLN 407 far 0 73 0 - 9.2-76.9 HA LEU 86 - HE21 GLN 107 far 0 100 0 - 9.4-23.7 HA PRO 98 - HE21 GLN 107 far 0 73 0 - 9.8-15.0 Violated in 8 structures by 0.62 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 2 out of 10 assignments used, quality = 0.96: HA GLN 107 + HE21 GLN 107 OK 95 99 100 95 1.6-5.5 504/1.7=54, 5.7=49...(7) HA ARG 108 + HE21 GLN 107 OK 22 87 35 71 2.6-8.6 468/3.9=29, 3634/1240=17...(9) HA LEU 122 - HE21 GLN 407 far 6 76 8 - 3.7-74.8 HA GLN 107 - HE21 GLN 407 far 5 99 5 - 2.8-77.7 HA ARG 108 - HE21 GLN 407 far 4 87 5 - 4.5-72.4 HA LEU 122 - HE21 GLN 107 lone 1 76 28 3 2.6-12.1 3.9/1240=2 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 6.6-15.4 HA ARG 123 - HE21 GLN 407 far 0 99 0 - 6.9-76.1 HB2 SER 111 - HE21 GLN 407 far 0 73 0 - 7.8-69.5 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 9.3-16.0 Violated in 2 structures by 0.04 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + H GLN 107 OK 98 99 100 99 3.8-4.9 3.6/528=74, 4.7/490=63...(7) H GLN 105 - H GLN 407 far 5 99 5 - 5.5-79.2 H GLU 60 - H GLN 407 far 0 99 0 - 9.1-79.5 Violated in 1 structures by 0.06 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 107 - HE22 GLN 407 far 0 99 0 - 5.9-78.4 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 8 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 - 5.7-15.1 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 5.7-14.8 HE22 GLN 107 - HE21 GLN 407 far 0 100 0 - 5.9-78.4 HE22 GLN 59 - HE21 GLN 407 far 0 96 0 - 6.5-78.4 HZ PHE 92 - HE21 GLN 407 far 0 97 0 - 8.5-74.5 QD PHE 92 - HE21 GLN 407 far 0 90 0 - 9.3-52.4 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.9-17.9 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 3 assignments used, quality = 0.75: H GLN 105 + HE22 GLN 107 OK 75 92 90 90 3.6-7.8 3.6/488=68, 4.4/1243=40...(7) H GLN 105 - HE22 GLN 407 far 2 92 3 - 4.2-75.7 H GLU 60 - HE22 GLN 407 far 0 90 0 - 9.7-76.1 Violated in 13 structures by 0.65 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 99 2.9-4.7 1594=69, 1587/1216=63...(9) HA ALA 102 - H GLN 405 far 0 98 0 - 6.0-81.0 HA GLU 99 - H GLN 105 far 0 97 0 - 6.2-10.2 HA PRO 98 - H GLN 105 far 0 83 0 - 7.2-9.3 HA GLU 99 - H GLN 405 far 0 97 0 - 9.7-78.0 HD2 PRO 112 - H GLN 105 far 0 99 0 - 9.8-17.6 HA PRO 98 - H GLN 405 far 0 83 0 - 10.0-82.5 Violated in 14 structures by 0.24 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.6-2.8 3.0=100 QA GLY 106 + H GLN 105 OK 36 65 85 65 4.3-4.8 4.5/1216=33, 2.7/509=27...(5) HA GLN 105 - H GLN 405 far 2 100 3 - 4.1-78.9 QA GLY 106 - H GLN 405 far 2 65 3 - 4.3-58.9 QA GLY 121 - H GLN 405 far 0 100 0 - 5.8-52.7 HA PRO 112 - H GLN 105 far 0 100 0 - 7.0-15.0 QA GLY 127 - H GLN 105 far 0 97 0 - 7.1-22.4 QA GLY 127 - H GLN 405 far 0 97 0 - 7.4-48.6 QA GLY 121 - H GLN 105 far 0 100 0 - 7.4-13.9 HA GLN 82 - H GLN 105 far 0 68 0 - 8.3-27.7 HA PHE 92 - H GLN 105 far 0 93 0 - 9.3-17.0 HA PHE 92 - H GLN 405 far 0 93 0 - 9.5-74.9 HA GLN 59 - H GLN 405 far 0 76 0 - 9.6-80.4 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 13 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.3-3.6 3.6=100 HA VAL 104 - H GLN 405 far 7 100 8 - 3.0-79.8 HD3 PRO 58 - H GLN 405 far 2 93 3 - 5.3-81.4 HD2 PRO 126 - H GLN 105 far 0 81 0 - 5.8-21.9 HA GLU 54 - H GLN 405 far 0 57 0 - 6.8-82.4 HD2 PRO 97 - H GLN 105 far 0 89 0 - 6.8-12.7 HA3 GLY 94 - H GLN 105 far 0 95 0 - 7.3-14.6 HD2 PRO 97 - H GLN 405 far 0 89 0 - 8.0-80.3 HA LYS 80 - H GLN 105 far 0 97 0 - 8.1-27.8 HD2 PRO 126 - H GLN 405 far 0 81 0 - 8.7-69.3 HD3 PRO 112 - H GLN 105 far 0 100 0 - 9.2-16.6 HA3 GLY 94 - H GLN 405 far 0 95 0 - 9.7-73.8 HD3 PRO 58 - H GLN 105 far 0 93 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.69: HA GLN 101 + H GLN 105 OK 69 85 85 96 3.0-6.7 738/637=66, 3598/3577=47...(7) HD3 PRO 109 - H GLN 105 far 15 85 18 - 5.1-9.0 HA GLN 101 - H GLN 405 far 2 85 3 - 4.2-80.0 HD3 PRO 109 - H GLN 405 far 0 85 0 - 8.4-78.0 Violated in 7 structures by 0.32 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 13 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.0-5.1 460/2.3=82, 5.7=66...(7) HA GLN 105 - HE21 GLN 405 far 4 83 5 - 5.1-79.1 HA ILE 100 - HE21 GLN 105 far 2 89 3 - 6.1-11.1 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 6.5-18.0 HA ILE 100 - HE21 GLN 405 far 0 89 0 - 7.0-75.9 QA GLY 121 - HE21 GLN 105 far 0 89 0 - 7.2-17.0 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 7.3-25.0 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 7.4-17.1 QA GLY 127 - HE21 GLN 405 far 0 68 0 - 7.9-45.5 QA GLY 121 - HE21 GLN 405 far 0 89 0 - 8.6-49.6 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 8.8-19.3 HA GLN 91 - HE21 GLN 405 far 0 73 0 - 8.8-73.1 HA PHE 92 - HE21 GLN 405 far 0 100 0 - 9.3-77.2 Violated in 1 structures by 0.01 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 88 - HE21 GLN 105 far 2 87 3 - 5.1-21.2 Violated in 19 structures by 6.83 A. Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 - HE21 GLN 105 far 5 99 5 - 5.5-14.5 HD3 ARG 108 - HE21 GLN 405 far 0 99 0 - 8.1-78.8 Violated in 20 structures by 5.95 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 14 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.8-5.9 460/2.3=95, 5.7=91...(7) HA ILE 100 - HE22 GLN 105 far 6 73 8 - 6.6-10.8 QA GLY 121 - HE22 GLN 105 far 2 97 3 - 6.4-17.3 HA GLN 105 - HE22 GLN 405 far 2 95 3 - 6.8-79.5 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.1-15.4 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 7.3-16.3 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 7.4-20.4 QA GLY 127 - HE22 GLN 405 far 0 85 0 - 7.4-46.0 HA GLN 91 - HE22 GLN 405 far 0 89 0 - 7.5-74.1 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 7.6-26.0 HA ILE 100 - HE22 GLN 405 far 0 73 0 - 8.0-76.3 HA PHE 92 - HE22 GLN 405 far 0 99 0 - 8.5-78.2 QA GLY 121 - HE22 GLN 405 far 0 97 0 - 8.7-50.1 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 9.9-79.4 Violated in 7 structures by 0.10 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 2 out of 9 assignments used, quality = 0.75: HA LEU 93 + HE22 GLN 105 OK 68 97 75 93 2.9-10.9 881/1231=73, 3.8/1230=63...(6) HA2 GLY 94 + HE22 GLN 105 OK 21 92 55 41 2.1-12.4 2.9/433=22, 877/1230=9...(4) HD3 PRO 126 - HE22 GLN 105 far 2 97 3 - 5.2-24.3 HA LEU 93 - HE22 GLN 405 far 2 97 3 - 5.6-79.9 HA2 GLY 94 - HE22 GLN 405 far 2 92 3 - 5.3-75.9 HA VAL 88 - HE22 GLN 105 far 2 68 3 - 4.0-19.5 HD3 PRO 126 - HE22 GLN 405 far 0 97 0 - 7.2-65.1 HA LEU 84 - HE22 GLN 105 far 0 81 0 - 9.9-23.8 HA VAL 88 - HE22 GLN 405 far 0 68 0 - 10.0-76.2 Violated in 11 structures by 0.75 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.87: HA ALA 102 + H GLY 106 OK 87 98 93 96 4.0-7.0 1587/4.0=77, 513/4.7=65...(4) HA ALA 102 - H GLY 406 far 2 98 3 - 6.6-80.6 HA GLU 99 - H GLY 106 far 0 97 0 - 8.0-12.1 HA PRO 98 - H GLY 406 far 0 83 0 - 8.5-80.7 HA PRO 98 - H GLY 106 far 0 83 0 - 9.0-11.9 HA GLU 99 - H GLY 406 far 0 97 0 - 10.0-78.9 Violated in 13 structures by 0.53 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.3-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.3 2.5=100 HA GLN 105 - H GLY 406 far 2 100 3 - 2.5-77.1 QA GLY 121 - H GLY 406 far 2 100 3 - 3.4-53.4 QA GLY 106 - H GLY 406 far 2 83 3 - 5.0-59.8 QA GLY 127 - H GLY 106 far 0 100 0 - 5.5-21.8 QA GLY 127 - H GLY 406 far 0 100 0 - 6.9-49.2 HA PRO 112 - H GLY 106 far 0 99 0 - 7.7-14.7 QA GLY 121 - H GLY 106 far 0 100 0 - 7.9-13.0 HA GLN 82 - H GLY 106 far 0 85 0 - 7.9-30.4 HA GLN 59 - H GLY 406 far 0 90 0 - 8.4-78.6 HA PHE 92 - H GLY 406 far 0 81 0 - 8.8-73.0 HD2 PRO 75 - H GLY 106 far 0 63 0 - 9.8-35.4 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 15 assignments used, quality = 0.71: HA VAL 104 + H GLY 106 OK 71 85 100 83 3.1-4.2 528/490=76, ~3609=21, 489/492=10 HA VAL 104 - H GLY 406 far 8 85 10 - 3.5-80.8 HD3 PRO 58 - H GLY 406 far 2 100 3 - 3.8-82.0 HD2 PRO 126 - H GLY 106 far 0 99 0 - 7.1-21.9 HA GLU 81 - H GLY 106 far 0 89 0 - 7.2-27.5 HD2 PRO 126 - H GLY 406 far 0 99 0 - 7.2-70.0 HA LYS 80 - H GLY 106 far 0 68 0 - 7.7-30.5 QA GLY 128 - H GLY 106 far 0 78 0 - 7.8-24.5 HD2 PRO 97 - H GLY 406 far 0 100 0 - 8.0-78.4 HA GLU 54 - H GLY 406 far 0 92 0 - 8.2-80.6 HA3 GLY 94 - H GLY 406 far 0 63 0 - 8.4-71.9 HD2 PRO 97 - H GLY 106 far 0 100 0 - 9.5-14.1 HD3 PRO 58 - H GLY 106 far 0 100 0 - 9.7-16.8 HD3 PRO 112 - H GLY 106 far 0 97 0 - 9.9-16.4 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 2 out of 9 assignments used, quality = 0.97: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.3-2.9 3.0=100 HA ARG 108 + H GLN 107 OK 41 71 65 89 4.2-5.6 2.9/491=53, 3.8/529=33...(11) HA GLN 107 - H GLN 407 far 5 95 5 - 2.5-78.0 HA ARG 108 - H GLN 407 far 2 71 3 - 3.9-76.1 HA ARG 124 - H GLN 407 far 0 68 0 - 6.4-69.1 HA ARG 123 - H GLN 407 far 0 93 0 - 6.9-72.9 HA ARG 123 - H GLN 107 far 0 93 0 - 7.1-15.4 HA PRO 75 - H GLN 107 far 0 98 0 - 9.0-36.7 HA ARG 124 - H GLN 107 far 0 68 0 - 9.1-17.0 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 5 assignments used, quality = 0.00: HA ALA 102 - H GLN 107 far 0 99 0 - 6.6-9.1 HA ALA 102 - H GLN 407 far 0 99 0 - 7.7-80.3 HD2 PRO 112 - H GLN 107 far 0 99 0 - 8.8-15.3 HA ARG 74 - H GLN 107 far 0 99 0 - 9.1-38.4 HA GLU 99 - H GLN 107 far 0 71 0 - 9.3-14.2 Violated in 20 structures by 3.28 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 17 assignments used, quality = 0.97: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.2-2.9 2.7=100 HA GLN 105 + H GLN 107 OK 80 100 98 82 3.4-4.4 3.6/490=39, 500/491=29...(8) QA GLY 121 - H GLN 407 far 5 100 5 - 4.0-53.2 QA GLY 106 - H GLN 407 far 2 83 3 - 3.6-59.7 HA GLN 105 - H GLN 407 far 0 100 0 - 5.4-76.9 HA PRO 112 - H GLN 107 far 0 99 0 - 5.4-13.3 QA GLY 127 - H GLN 107 far 0 100 0 - 6.1-21.4 QA GLY 121 - H GLN 107 far 0 100 0 - 6.5-12.1 HD2 PRO 75 - H GLN 107 far 0 63 0 - 7.3-36.9 HA PRO 112 - H GLN 407 far 0 99 0 - 7.5-74.5 HA GLN 82 - H GLN 107 far 0 85 0 - 7.7-32.1 HA PHE 92 - H GLN 107 far 0 81 0 - 8.6-20.9 QA GLY 127 - H GLN 407 far 0 100 0 - 9.0-49.0 HB3 SER 79 - H GLN 107 far 0 71 0 - 9.0-34.9 HB3 SER 111 - H GLN 407 far 0 78 0 - 9.2-73.5 HB3 SER 111 - H GLN 107 far 0 78 0 - 9.4-14.4 HA PHE 92 - H GLN 407 far 0 81 0 - 9.7-72.9 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 14 assignments used, quality = 0.83: HA VAL 104 + H GLN 107 OK 83 85 100 97 2.8-4.0 2.3/1235=47, 3.6/509=41...(12) HA VAL 104 - H GLN 407 far 4 85 5 - 2.0-80.6 HA LYS 80 - H GLN 107 far 0 68 0 - 6.0-32.0 HD3 PRO 58 - H GLN 407 far 0 100 0 - 6.1-81.9 HA GLU 81 - H GLN 107 far 0 89 0 - 6.5-29.0 QA GLY 128 - H GLN 107 far 0 78 0 - 7.2-24.5 HD2 PRO 126 - H GLN 107 far 0 99 0 - 7.3-21.9 HD3 PRO 112 - H GLN 107 far 0 97 0 - 7.4-14.9 HA2 GLY 110 - H GLN 407 far 0 100 0 - 8.1-73.9 HD2 PRO 126 - H GLN 407 far 0 99 0 - 8.3-69.7 HA3 GLY 94 - H GLN 407 far 0 63 0 - 9.2-71.7 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.5-11.0 HD3 PRO 112 - H GLN 407 far 0 97 0 - 9.5-71.4 HA ARG 66 - H GLN 107 far 0 90 0 - 9.9-29.3 Violated in 2 structures by 0.04 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.78: HD3 PRO 109 + H GLN 107 OK 78 97 90 89 3.7-6.4 4.8/491=49, 3616/3.3=47...(10) HD3 PRO 109 - H GLN 407 far 5 97 5 - 3.2-76.1 Violated in 17 structures by 0.88 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 7 assignments used, quality = 0.00: QD ARG 124 - H GLN 407 far 2 100 3 - 5.8-48.4 QD ARG 124 - H GLN 107 far 2 100 3 - 6.0-17.9 QD ARG 103 - H GLN 107 lone 2 87 55 5 4.3-8.6 ~3607=4 QD ARG 103 - H GLN 407 far 2 87 3 - 6.3-56.4 HD3 PRO 97 - H GLN 407 far 0 97 0 - 8.9-78.6 HD2 ARG 70 - H GLN 107 far 0 100 0 - 9.2-35.2 HD3 PRO 97 - H GLN 107 far 0 97 0 - 10.0-14.2 Violated in 18 structures by 1.25 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 5 assignments used, quality = 0.88: H VAL 119 + H LEU 118 OK 88 100 100 88 2.3-2.7 3969/8239=28...(10) H VAL 119 - H LEU 418 far 0 100 0 - 4.8-77.6 H VAL 119 - H ARG 423 far 0 46 0 - 5.3-74.9 H VAL 119 - H ARG 123 far 0 46 0 - 5.7-7.8 H GLN 91 - H ARG 423 far 0 40 0 - 9.1-62.4 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.6-3.2 599=100, 807/1312=42...(6) H ASP 120 - H VAL 419 far 0 100 0 - 6.7-78.4 Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + H ALA 117 OK 100 100 100 100 2.5-2.9 631=85, 2.9/1294=51...(17) H GLN 59 - H ALA 417 far 0 85 0 - 4.7-78.8 H GLN 59 - H ALA 117 far 0 85 0 - 5.4-21.1 H ALA 116 - H ALA 417 far 0 100 0 - 5.5-76.5 H GLY 127 - H ALA 117 far 0 85 0 - 6.5-19.9 H GLN 101 - H ALA 117 far 0 96 0 - 8.6-16.0 H LEU 89 - H ALA 117 far 0 100 0 - 8.7-25.1 H GLN 101 - H ALA 417 far 0 96 0 - 9.7-77.3 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.95: H GLU 114 + H ALA 115 OK 95 100 100 95 2.2-2.7 1277/3859=33...(16) H LEU 118 - H ALA 115 far 0 100 0 - 4.4-5.3 H LEU 118 - H ALA 415 far 0 100 0 - 5.9-73.3 H GLU 114 - H ALA 415 far 0 100 0 - 6.8-76.9 H ARG 123 - H ALA 415 far 0 65 0 - 9.1-70.5 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 4 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 2.2-2.7 536=86, 1268/4.3=35...(17) H GLY 110 - H GLU 114 far 2 100 3 - 4.2-6.5 H GLY 110 - H GLU 414 far 0 100 0 - 5.5-76.2 H GLU 113 - H GLU 414 far 0 99 0 - 7.7-76.4 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 6 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.2-2.7 535=99, 4.3/1268=39...(17) H LEU 118 - H GLU 113 far 0 100 0 - 7.4-9.0 H GLN 82 - H GLU 113 far 0 87 0 - 7.5-39.6 H GLU 114 - H GLU 413 far 0 100 0 - 7.7-76.4 H GLN 82 - H GLU 413 far 0 87 0 - 8.2-72.0 H LEU 118 - H GLU 413 far 0 100 0 - 9.3-70.9 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 4 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.0-3.2 538=81, 560/553=41...(20) H GLU 113 - H SER 111 far 17 99 18 - 3.5-5.8 H GLY 110 - H SER 411 far 2 100 3 - 4.2-74.4 H GLU 113 - H SER 411 far 0 99 0 - 6.9-76.4 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.0-3.2 537=99, 553/560=47...(20) H SER 111 - H GLY 410 far 2 99 3 - 4.2-74.4 H GLN 107 - H GLY 410 far 0 92 0 - 5.6-74.8 H GLN 107 - H GLY 110 far 0 92 0 - 6.6-9.5 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.92: H GLU 114 + H GLY 110 OK 92 100 93 100 4.2-6.5 563/537=82, 534/540=62...(10) H GLU 114 - H GLY 410 far 2 100 3 - 5.5-76.2 H LEU 118 - H GLY 410 far 2 98 3 - 5.5-70.8 H LEU 118 - H GLY 110 far 0 98 0 - 6.9-9.0 H GLN 82 - H GLY 110 far 0 71 0 - 8.6-38.9 H ARG 123 - H GLY 410 far 0 83 0 - 9.0-68.1 Violated in 20 structures by 1.24 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.87: H ALA 115 + H GLY 110 OK 87 95 93 100 4.0-6.0 566/537=78, 1283/4.1=75...(15) H ALA 115 - H GLY 410 far 7 95 8 - 6.3-75.2 H GLY 128 - H GLY 110 far 2 99 3 - 6.4-27.3 H GLN 91 - H GLY 110 far 0 90 0 - 9.0-29.3 H ARG 70 - H GLY 110 far 0 63 0 - 9.5-37.6 Violated in 14 structures by 0.54 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 1 out of 7 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 2.7-4.4 563=100, 1277/3857=62...(13) H GLU 114 - H SER 411 far 2 100 3 - 4.9-76.0 H LEU 118 - H SER 411 far 0 100 0 - 6.6-70.6 H LEU 118 - H SER 111 far 0 100 0 - 7.0-8.3 H GLN 82 - H SER 111 far 0 87 0 - 8.5-39.7 H GLN 82 - H SER 411 far 0 87 0 - 9.0-69.6 H ARG 123 - H SER 411 far 0 65 0 - 10.0-67.8 Violated in 12 structures by 0.16 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 8 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 2.3-4.2 566=100, 534/563=66...(17) H GLY 121 - H SER 411 far 2 73 3 - 5.6-68.7 H ALA 115 - H SER 411 far 0 100 0 - 6.7-75.0 H ARG 70 - H SER 111 far 0 83 0 - 7.2-37.8 H GLN 91 - H SER 111 far 0 73 0 - 7.6-29.6 H GLY 128 - H SER 111 far 0 100 0 - 8.1-26.6 H GLN 91 - H SER 411 far 0 73 0 - 9.1-70.1 H VAL 104 - H SER 111 far 0 73 0 - 9.7-12.9 Violated in 4 structures by 0.11 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 6 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.3-4.5 534/535=83, 567/2.9=71...(14) H ARG 70 - H GLU 113 far 2 83 3 - 5.6-36.2 H GLN 91 - H GLU 113 far 2 73 3 - 5.2-28.7 H GLN 91 - H GLU 413 far 0 73 0 - 8.4-72.8 H ALA 115 - H GLU 413 far 0 100 0 - 9.1-75.3 H GLY 121 - H GLU 413 far 0 73 0 - 9.5-69.0 Violated in 1 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 1 out of 7 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.3-5.1 634=95, 565/543=71...(13) H LEU 89 - H GLU 113 far 2 100 3 - 6.4-31.6 H LEU 89 - H GLU 413 far 0 100 0 - 6.6-74.9 H LEU 68 - H GLU 113 far 0 100 0 - 7.2-34.0 H GLN 59 - H GLU 413 far 0 85 0 - 7.9-76.8 H GLN 59 - H GLU 113 far 0 85 0 - 8.0-25.1 H ALA 116 - H GLU 413 far 0 100 0 - 9.2-75.3 Violated in 7 structures by 0.05 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA SER 111 + H GLU 113 OK 99 100 100 99 4.0-5.0 3.0/550=74, 3732/549=68...(8) HA SER 111 - H GLU 413 far 2 100 3 - 5.8-76.2 Violated in 12 structures by 0.22 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 14 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 PRO 112 + H GLU 113 OK 95 100 100 95 2.7-4.0 1.8/549=57, 3.8/545=28...(13) HA ARG 66 - H GLU 113 far 15 100 15 - 3.7-34.2 HA2 GLY 110 - H GLU 413 far 2 87 3 - 4.4-75.8 HA2 GLY 110 - H GLU 113 far 2 87 3 - 4.5-8.3 HA LEU 62 - H GLU 113 far 2 83 3 - 4.5-29.5 HA LEU 62 - H GLU 413 far 2 83 3 - 4.8-77.9 HD3 PRO 112 - H GLU 413 far 0 100 0 - 6.1-75.7 HA LYS 80 - H GLU 113 far 0 97 0 - 6.7-38.3 HA LYS 80 - H GLU 413 far 0 97 0 - 6.8-71.8 HA ARG 66 - H GLU 413 far 0 100 0 - 7.2-73.2 HA GLU 113 - H GLU 413 far 0 100 0 - 7.9-78.1 HA VAL 104 - H GLU 113 far 0 100 0 - 8.2-14.5 HD3 PRO 58 - H GLU 113 far 0 93 0 - 8.8-21.3 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 16 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.2-3.6 3.5=100 HB3 SER 111 + H GLU 113 OK 90 92 100 98 2.1-3.6 1.8/550=72, 3.0/545=46...(12) HA GLN 59 - H GLU 413 far 0 76 0 - 5.5-77.1 HA GLN 59 - H GLU 113 far 0 76 0 - 5.8-27.5 HB3 SER 79 - H GLU 113 far 0 87 0 - 6.0-42.2 HA GLN 91 - H GLU 113 far 0 98 0 - 6.9-26.5 HA PRO 112 - H GLU 413 far 0 100 0 - 7.2-78.2 HA GLN 82 - H GLU 113 far 0 68 0 - 7.9-39.9 HA PHE 92 - H GLU 413 far 0 93 0 - 8.0-77.2 HA PHE 92 - H GLU 113 far 0 93 0 - 8.0-25.5 HA GLN 82 - H GLU 413 far 0 68 0 - 8.1-71.2 HD2 PRO 75 - H GLU 113 far 0 81 0 - 8.1-41.6 HB3 SER 111 - H GLU 413 far 0 92 0 - 8.5-77.7 QA GLY 121 - H GLU 413 far 0 100 0 - 8.6-48.5 HA GLN 105 - H GLU 113 far 0 100 0 - 8.7-18.6 HA GLN 71 - H GLU 113 far 0 100 0 - 9.9-40.7 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 8 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-3.0 3771/1268=43, 1.8/547=41...(13) HA ALA 63 - H GLU 113 far 4 71 5 - 4.4-33.1 HA ALA 63 - H GLU 413 far 0 71 0 - 6.1-77.8 HD2 PRO 112 - H GLU 413 far 0 99 0 - 7.7-76.5 HA GLN 64 - H GLU 113 far 0 99 0 - 7.9-32.9 HA PHE 50 - H GLU 413 far 0 92 0 - 8.2-73.3 HA ARG 74 - H GLU 113 far 0 99 0 - 8.3-43.2 HA TYR 52 - H GLU 413 far 0 71 0 - 9.6-79.2 Violated in 1 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.94: HB2 SER 111 + H GLU 113 OK 94 100 100 94 3.4-4.7 3.0/545=48, 3736=48...(6) HA ARG 108 - H GLU 113 far 0 100 0 - 6.8-11.5 HA ARG 108 - H GLU 413 far 0 100 0 - 7.2-76.0 HB2 SER 111 - H GLU 413 far 0 100 0 - 7.5-77.4 HA GLN 107 - H GLU 113 far 0 90 0 - 8.2-15.6 HA GLN 107 - H GLU 413 far 0 90 0 - 8.9-72.6 HA ALA 61 - H GLU 113 far 0 100 0 - 9.0-27.1 HA ALA 61 - H GLU 413 far 0 100 0 - 9.2-79.8 Violated in 12 structures by 0.19 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 111 - H SER 411 far 0 100 0 - 6.1-73.7 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 5 assignments used, quality = 0.94: HA PRO 109 + H SER 111 OK 94 97 98 100 3.8-4.6 2.3/1261=67, 560/537=67...(13) HA PRO 109 - H SER 411 far 2 97 3 - 4.4-72.6 HA SER 79 - H SER 111 far 0 63 0 - 8.3-42.6 HA LEU 87 - H SER 111 far 0 78 0 - 9.0-33.7 HB2 SER 79 - H SER 111 far 0 63 0 - 9.9-41.4 Violated in 19 structures by 0.38 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.98: HB2 SER 111 + H SER 111 OK 98 100 100 98 2.8-4.1 3.8=91, 3734/4.8=32...(6) HA ARG 108 - H SER 111 far 15 100 15 - 4.2-6.6 HA GLN 107 - H SER 411 far 2 90 3 - 4.8-72.5 HA ARG 108 - H SER 411 far 0 100 0 - 6.2-75.9 HA GLN 107 - H SER 111 far 0 90 0 - 6.4-10.8 HB2 SER 111 - H SER 411 far 0 100 0 - 8.3-74.9 Violated in 12 structures by 0.20 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.66: HA GLU 114 + H SER 111 OK 45 100 45 100 4.8-6.4 2.5/3857=77, 3.0/563=64...(8) HA GLU 85 + H SER 111 OK 38 98 48 81 4.0-33.9 2.5/3041=63...(3) HA GLU 85 - H SER 411 far 5 98 5 - 5.0-71.5 HA GLU 114 - H SER 411 far 2 100 3 - 4.9-73.6 HA ALA 63 - H SER 111 far 0 85 0 - 7.6-34.5 HD2 PRO 58 - H SER 111 far 0 98 0 - 8.0-23.5 Violated in 20 structures by 1.07 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 2 out of 12 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 3.2-4.0 3.8=100 HA PRO 112 + H SER 111 OK 73 93 90 87 4.9-5.5 3804/566=37, 3731/3.0=30...(9) HD2 PRO 75 - H SER 111 far 0 99 0 - 5.5-43.0 QA GLY 121 - H SER 411 far 0 89 0 - 5.7-48.2 HA GLN 105 - H SER 111 far 0 83 0 - 6.5-13.9 QA GLY 127 - H SER 111 far 0 68 0 - 7.3-23.4 HA PRO 112 - H SER 411 far 0 93 0 - 7.4-76.2 HB3 SER 111 - H SER 411 far 0 100 0 - 7.8-75.2 HA PHE 92 - H SER 111 far 0 100 0 - 9.0-26.6 HB3 SER 79 - H SER 111 far 0 100 0 - 9.1-42.3 HA PHE 92 - H SER 411 far 0 100 0 - 9.4-74.5 HA GLN 71 - H SER 111 far 0 92 0 - 10.0-42.6 Violated in 1 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 2 out of 13 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 2.7-3.5 3.6=100 HD3 PRO 112 + H SER 111 OK 94 97 100 96 4.7-5.0 4.8=43, 3762/3.8=34...(12) HA2 GLY 110 - H SER 411 far 2 100 3 - 4.0-75.4 HA GLU 113 - H SER 411 far 2 87 3 - 4.1-77.8 HA GLU 81 - H SER 111 far 0 89 0 - 5.2-36.4 HA GLU 81 - H SER 411 far 0 89 0 - 5.8-72.5 HA GLU 113 - H SER 111 far 0 87 0 - 5.8-7.4 HA ARG 66 - H SER 111 far 0 90 0 - 6.6-35.4 QA GLY 128 - H SER 111 far 0 78 0 - 7.1-25.8 HA LYS 80 - H SER 111 far 0 68 0 - 7.5-38.9 HD3 PRO 58 - H SER 111 far 0 100 0 - 7.5-22.4 HD3 PRO 112 - H SER 411 far 0 97 0 - 7.6-73.1 HA VAL 104 - H SER 111 far 0 85 0 - 7.8-11.7 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 2 assignments used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.4-5.3 3.0/537=96, ~3722=48...(10) HA SER 111 - H GLY 410 far 2 90 3 - 5.4-72.0 Violated in 1 structures by 0.01 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.94: HA PRO 109 + H GLY 110 OK 94 97 100 98 2.3-3.6 3693=75, 2.3/1255=38...(14) HA PRO 109 - H GLY 410 far 5 97 5 - 1.9-72.8 HA SER 79 - H GLY 110 far 0 63 0 - 6.7-41.9 HB2 SER 79 - H GLY 110 far 0 63 0 - 9.0-40.7 Violated in 15 structures by 0.36 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 9 assignments used, quality = 0.93: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.6 3.0=100 HA ARG 108 + H GLY 110 OK 32 85 90 41 3.1-6.2 4.8/560=31, 3.0/1256=9 HB2 SER 111 - H GLY 110 far 2 95 3 - 4.8-6.7 HA3 GLY 110 - H GLY 410 far 2 90 3 - 4.2-72.8 HA ARG 108 - H GLY 410 far 0 85 0 - 5.8-75.8 HB2 SER 111 - H GLY 410 far 0 95 0 - 7.5-73.3 HA ALA 61 - H GLY 110 far 0 83 0 - 7.9-29.1 HA LEU 122 - H GLY 410 far 0 93 0 - 8.7-66.1 HB THR 56 - H GLY 110 far 0 99 0 - 9.4-26.5 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 14 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 110 - H GLY 410 far 2 100 3 - 3.8-73.8 HA GLU 113 - H GLY 410 far 2 87 3 - 4.1-77.3 QA GLY 128 - H GLY 110 far 0 78 0 - 5.9-25.1 HA GLU 81 - H GLY 110 far 0 89 0 - 6.2-35.6 HD3 PRO 58 - H GLY 110 far 0 100 0 - 6.5-22.6 HA LYS 80 - H GLY 110 far 0 68 0 - 6.5-38.3 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.6-7.8 HA VAL 104 - H GLY 110 far 0 85 0 - 7.0-12.5 HA GLU 81 - H GLY 410 far 0 89 0 - 7.7-70.9 HA GLU 113 - H GLY 110 far 0 87 0 - 7.7-9.8 HD3 PRO 112 - H GLY 410 far 0 97 0 - 7.7-71.5 HA ARG 66 - H GLY 110 far 0 90 0 - 9.1-35.1 HA VAL 104 - H GLY 410 far 0 85 0 - 9.4-75.3 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 4 assignments used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 2.7-4.4 541=94, 3857/1277=60...(13) H SER 111 - H GLU 414 far 2 100 3 - 4.9-76.0 H GLN 107 - H GLU 114 far 0 99 0 - 8.8-13.3 H GLN 107 - H GLU 414 far 0 99 0 - 8.9-76.2 Violated in 17 structures by 0.22 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.3-4.5 543=80, 535/534=74...(14) H GLY 110 + H ALA 115 OK 65 97 68 100 4.0-6.0 537/566=58, 4.1/1283=56...(15) H GLY 110 - H ALA 415 far 0 97 0 - 6.3-75.2 H GLU 113 - H ALA 415 far 0 100 0 - 9.1-75.3 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.3-2.8 630=61, 1691/2.9=47...(16) H ALA 116 - H ALA 415 far 0 100 0 - 5.5-77.6 H GLN 59 - H ALA 115 far 0 85 0 - 6.1-23.4 H LEU 89 - H ALA 115 far 0 100 0 - 6.6-29.3 H LEU 89 - H ALA 415 far 0 100 0 - 7.6-71.4 H GLN 59 - H ALA 415 far 0 85 0 - 7.7-79.2 H GLN 101 - H ALA 115 far 0 96 0 - 9.3-15.3 H GLY 127 - H ALA 115 far 0 85 0 - 9.5-22.7 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 4 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 2.3-4.2 542=86, 563/534=61...(17) H GLN 107 - H ALA 415 far 0 99 0 - 6.5-77.0 H SER 111 - H ALA 415 far 0 100 0 - 6.7-75.0 H GLN 107 - H ALA 115 far 0 99 0 - 7.1-11.2 Violated in 6 structures by 0.16 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 1 out of 15 assignments used, quality = 0.99: HA GLU 113 + H ALA 115 OK 99 100 100 99 3.8-5.1 3.6/534=70, 3842/1285=59...(10) HA2 GLY 110 - H ALA 115 far 13 87 15 - 4.1-7.0 HD3 PRO 112 - H ALA 115 far 10 100 10 - 5.2-6.2 HA VAL 104 - H ALA 115 far 2 100 3 - 5.5-11.3 HA2 GLY 110 - H ALA 415 far 0 87 0 - 5.9-74.3 HA GLU 113 - H ALA 415 far 0 100 0 - 6.3-77.9 HA LEU 62 - H ALA 115 far 0 83 0 - 6.8-27.5 HD3 PRO 58 - H ALA 115 far 0 93 0 - 7.2-19.9 HD3 PRO 112 - H ALA 415 far 0 100 0 - 7.3-72.1 HA ARG 66 - H ALA 115 far 0 100 0 - 7.3-32.3 HA LEU 62 - H ALA 415 far 0 83 0 - 7.5-74.3 HD2 PRO 97 - H ALA 115 far 0 89 0 - 9.0-16.8 HD3 PRO 58 - H ALA 415 far 0 93 0 - 9.3-79.0 HA VAL 104 - H ALA 415 far 0 100 0 - 9.4-77.6 HA LYS 80 - H ALA 115 far 0 97 0 - 9.8-36.0 Violated in 18 structures by 0.33 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 10 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 114 - H ALA 415 far 2 100 3 - 4.8-76.3 HA GLU 85 - H ALA 115 far 0 90 0 - 6.5-31.2 HA GLU 85 - H ALA 415 far 0 90 0 - 6.9-70.5 HA ALA 63 - H ALA 115 far 0 96 0 - 7.1-31.3 HD2 PRO 58 - H ALA 115 far 0 100 0 - 7.5-20.5 HD2 PRO 58 - H ALA 415 far 0 100 0 - 9.0-78.4 HA ALA 63 - H ALA 415 far 0 96 0 - 9.4-74.2 HA TYR 52 - H ALA 415 far 0 96 0 - 9.5-75.7 HA LEU 96 - H ALA 115 far 0 76 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 15 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.7-2.9 2.9=100 HA ALA 116 - H ALA 415 far 2 71 3 - 3.4-77.3 HA ALA 116 - H ALA 115 far 0 71 0 - 4.9-5.4 HA LEU 89 - H ALA 415 far 0 93 0 - 4.9-72.4 HA LEU 89 - H ALA 115 far 0 93 0 - 5.3-26.9 QA GLY 121 - H ALA 415 far 0 65 0 - 5.4-50.6 HA GLN 105 - H ALA 115 far 0 73 0 - 5.7-15.2 HA GLN 59 - H ALA 115 far 0 99 0 - 5.9-25.7 HA GLN 59 - H ALA 415 far 0 99 0 - 6.0-79.4 HA ALA 115 - H ALA 415 far 0 95 0 - 6.3-75.3 QA GLY 106 - H ALA 415 far 0 100 0 - 7.4-56.9 QA GLY 127 - H ALA 115 far 0 87 0 - 7.6-21.6 QA GLY 106 - H ALA 115 far 0 100 0 - 8.2-12.5 QA GLY 121 - H ALA 115 far 0 65 0 - 9.2-10.7 HA GLN 91 - H ALA 115 far 0 83 0 - 9.9-24.6 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 7 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 3.0=100 HA GLU 85 - H GLU 114 far 0 73 0 - 5.8-32.7 HA ALA 63 - H GLU 114 far 0 100 0 - 5.9-32.8 HA GLU 85 - H GLU 414 far 0 73 0 - 6.4-71.5 HA GLU 114 - H GLU 414 far 0 97 0 - 6.5-75.5 HA ALA 63 - H GLU 414 far 0 100 0 - 7.5-75.3 HD2 PRO 58 - H GLU 114 far 0 99 0 - 9.3-22.2 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 2 out of 14 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.4-3.6 3.6=100 HD3 PRO 112 + H GLU 114 OK 60 96 70 90 4.8-6.0 4.8/563=37, 3.0/3807=36...(8) HA2 GLY 110 - H GLU 114 far 12 71 18 - 3.3-6.8 HD3 PRO 112 - H GLU 414 far 2 96 3 - 5.1-73.1 HA2 GLY 110 - H GLU 414 far 2 71 3 - 5.2-75.3 HA ARG 66 - H GLU 114 far 0 99 0 - 6.3-33.6 HA LEU 62 - H GLU 114 far 0 95 0 - 6.7-29.0 HA LEU 62 - H GLU 414 far 0 95 0 - 7.2-75.4 HA GLU 113 - H GLU 414 far 0 100 0 - 7.6-78.9 HA LYS 80 - H GLU 114 far 0 100 0 - 8.0-37.5 HA VAL 104 - H GLU 114 far 0 100 0 - 8.0-13.5 HA LYS 80 - H GLU 414 far 0 100 0 - 8.3-69.3 HD3 PRO 58 - H GLU 114 far 0 81 0 - 8.8-21.9 HA ARG 66 - H GLU 414 far 0 99 0 - 9.8-70.7 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.4-5.1 3.0/563=88, 545/535=73...(9) HA SER 111 - H GLU 414 far 2 100 3 - 4.1-73.7 Violated in 2 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 109 + H ALA 115 OK 92 100 93 100 3.8-5.9 2.3/1283=89, 2.3/3704=81...(13) HA PRO 109 - H ALA 415 far 5 100 5 - 3.5-75.2 Violated in 19 structures by 0.93 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 4 assignments used, quality = 0.72: H LEU 118 + H ALA 117 OK 72 100 100 73 2.2-2.8 1694/1695=38, 4.6=16...(10) H LEU 118 - H ALA 417 far 0 100 0 - 4.2-77.1 H GLU 114 - H ALA 117 far 0 98 0 - 4.8-5.6 H GLU 114 - H ALA 417 far 0 98 0 - 5.9-74.3 Violated in 11 structures by 0.13 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 15 assignments used, quality = 0.60: HA GLU 113 + H ALA 117 OK 60 71 90 94 4.1-5.9 1696/2.9=62...(6) HA2 GLY 110 - H ALA 417 far 2 100 3 - 4.8-71.6 HA VAL 104 - H ALA 117 far 2 68 3 - 5.2-12.7 HD3 PRO 58 - H ALA 417 far 0 99 0 - 6.0-80.5 QA GLY 128 - H ALA 117 far 0 92 0 - 6.1-20.7 HD3 PRO 58 - H ALA 117 far 0 99 0 - 6.8-18.7 HD3 PRO 112 - H ALA 417 far 0 89 0 - 7.0-69.5 HA2 GLY 110 - H ALA 117 far 0 100 0 - 7.6-10.4 HA GLU 113 - H ALA 417 far 0 71 0 - 8.2-75.3 HA VAL 104 - H ALA 417 far 0 68 0 - 8.2-78.5 HA ARG 48 - H ALA 417 far 0 97 0 - 8.4-64.1 HD2 PRO 97 - H ALA 117 far 0 100 0 - 8.5-16.6 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.0-9.9 HA GLU 54 - H ALA 417 far 0 99 0 - 9.9-79.1 HD2 PRO 97 - H ALA 417 far 0 100 0 - 10.0-76.8 Violated in 20 structures by 1.01 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.6 3.6=100 HA ALA 115 + H ALA 117 OK 71 73 100 97 3.2-4.6 2.1/1295=70, 3.6/533=58...(12) HA ALA 116 - H ALA 417 far 2 96 3 - 2.9-78.2 HA ALA 115 - H ALA 417 far 2 73 3 - 4.7-76.9 HA LEU 89 - H ALA 117 far 0 76 0 - 5.8-22.8 HA LEU 89 - H ALA 417 far 0 76 0 - 8.2-69.8 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 11 assignments used, quality = 0.62: HA GLU 114 + H ALA 117 OK 62 73 100 85 3.3-4.2 3874/533=41, 2.5/1292=34...(6) HA GLU 114 - H ALA 417 far 2 73 3 - 4.5-76.9 HA ALA 102 - H ALA 417 far 0 81 0 - 5.6-78.3 HD2 PRO 58 - H ALA 417 far 0 83 0 - 6.1-79.9 HD2 PRO 58 - H ALA 117 far 0 83 0 - 6.9-18.3 HA ALA 102 - H ALA 117 far 0 81 0 - 7.1-17.9 HA ALA 63 - H ALA 117 far 0 97 0 - 8.1-27.7 HD2 PRO 112 - H ALA 417 far 0 78 0 - 8.2-70.3 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.4-9.4 HA TYR 52 - H ALA 417 far 0 97 0 - 8.8-73.3 HA ALA 63 - H ALA 417 far 0 97 0 - 9.2-71.7 Violated in 12 structures by 0.18 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 3.0=100 HA ALA 117 - H ALA 417 far 0 96 0 - 4.8-77.3 HA2 GLY 57 - H ALA 417 far 0 81 0 - 7.7-80.1 HA GLU 60 - H ALA 117 far 0 99 0 - 8.3-25.0 HA GLU 60 - H ALA 417 far 0 99 0 - 8.8-76.7 HA THR 56 - H ALA 117 far 0 73 0 - 8.9-22.3 HA2 GLY 57 - H ALA 117 far 0 81 0 - 9.0-19.1 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 3 assignments used, quality = 0.83: H ARG 44 + H ALA 42 OK 83 87 100 95 3.8-4.6 160/3.6=61, 121/4.6=49...(8) H ARG 44 - H ALA 342 far 0 87 0 - 8.9-73.2 H GLU 53 - H ALA 42 far 0 100 0 - 9.8-24.6 Violated in 8 structures by 0.12 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.9 2.9=100 HA2 GLY 39 + H ALA 42 OK 31 97 55 58 3.4-5.1 1504/2.9=31, ~1510=20...(5) HA ALA 43 - H ALA 42 far 2 100 3 - 4.4-5.4 HA2 GLY 39 - H ALA 342 far 0 97 0 - 8.1-74.7 HA LEU 68 - H ALA 42 far 0 92 0 - 8.7-13.7 HA ALA 43 - H ALA 342 far 0 100 0 - 9.2-73.3 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 3 assignments used, quality = 0.89: QE PHE 92 + H VAL 119 OK 89 99 90 100 3.7-14.6 3973/1312=86, 131=67...(13) QE PHE 92 - H VAL 419 far 10 99 10 - 4.4-55.3 HD2 HIS 51 - H VAL 419 far 0 83 0 - 8.7-68.8 Violated in 9 structures by 1.03 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.6-2.8 3.0=100 HA VAL 119 - H VAL 419 far 0 100 0 - 6.8-78.2 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 11 assignments used, quality = 0.97: HA ALA 115 + H VAL 119 OK 84 99 95 89 2.9-5.0 3942/5.0=32, 586/531=30...(9) HA ALA 116 + H VAL 119 OK 83 87 100 95 3.1-4.3 2.1/1660=61...(11) HA ALA 116 - H VAL 419 far 2 87 3 - 4.7-77.1 HA ALA 115 - H VAL 419 far 0 99 0 - 5.8-75.9 QA GLY 106 - H VAL 119 far 0 98 0 - 6.7-11.4 QA GLY 106 - H VAL 419 far 0 98 0 - 6.9-57.6 HA GLN 59 - H VAL 419 far 0 95 0 - 7.1-76.0 QA GLY 127 - H VAL 119 far 0 71 0 - 7.2-16.8 HA GLN 59 - H VAL 119 far 0 95 0 - 7.2-21.1 HA LEU 89 - H VAL 419 far 0 99 0 - 8.2-69.0 HA LEU 89 - H VAL 119 far 0 99 0 - 9.2-21.4 Violated in 1 structures by 0.01 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.3-3.6 3.6=100 HA LEU 118 - H VAL 419 far 2 92 3 - 5.2-75.1 HA ARG 103 - H VAL 419 far 0 71 0 - 6.5-79.2 HA ARG 103 - H VAL 119 far 0 71 0 - 6.9-12.3 HA GLU 60 - H VAL 119 far 0 90 0 - 7.7-23.0 HA2 GLY 57 - H VAL 119 far 0 100 0 - 7.8-19.0 HA2 GLY 57 - H VAL 419 far 0 100 0 - 7.9-79.1 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 21 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 95 99 100 96 3.0-3.8 3942/3921=52...(10) HA ALA 116 + H LEU 118 OK 77 87 98 91 3.7-5.2 3.6/574=66, 584/531=30...(7) HA ALA 115 - H LEU 418 far 5 99 5 - 3.7-75.1 HA ALA 116 - H LEU 418 far 2 87 3 - 3.5-76.3 QA GLY 106 - H ARG 423 far 1 43 3 - 5.1-54.6 QA GLY 106 - H ARG 123 far 0 43 0 - 5.2-13.5 QA GLY 127 - H LEU 118 far 0 71 0 - 5.4-17.6 QA GLY 106 - H LEU 118 far 0 98 0 - 6.1-11.7 QA GLY 127 - H ARG 123 far 0 27 0 - 6.6-12.2 HA GLN 59 - H LEU 118 far 0 95 0 - 7.0-22.7 HA ALA 115 - H ARG 423 far 0 45 0 - 7.1-72.4 HA GLN 59 - H LEU 418 far 0 95 0 - 7.1-75.2 QA GLY 106 - H LEU 418 far 0 98 0 - 7.2-56.7 HA ALA 116 - H ARG 123 far 0 35 0 - 7.8-10.7 HA ALA 116 - H ARG 423 far 0 35 0 - 7.8-73.5 HA LEU 89 - H LEU 118 far 0 99 0 - 8.1-22.1 HA GLN 91 - H ARG 423 far 0 24 0 - 8.5-62.8 HA LEU 89 - H LEU 418 far 0 99 0 - 8.6-68.0 HA ALA 115 - H ARG 123 far 0 45 0 - 9.0-11.8 HA GLN 59 - H ARG 123 far 0 40 0 - 9.5-19.3 QA GLY 127 - H ARG 423 far 0 27 0 - 9.6-55.4 Violated in 1 structures by 0.02 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 HA PRO 109 - H GLY 127 far 2 85 3 - 5.9-24.8 HA3 GLY 57 - H GLY 127 far 0 83 0 - 8.0-29.0 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 9 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 12 100 13 - 3.7-12.4 QA GLY 106 - H GLY 427 far 2 65 3 - 6.3-47.4 QA GLY 106 - H GLY 127 far 0 65 0 - 6.5-22.9 QA GLY 121 - H GLY 427 far 0 100 0 - 8.1-54.4 HA GLN 105 - H GLY 127 far 0 100 0 - 8.2-24.6 HA GLN 105 - H GLY 427 far 0 100 0 - 8.5-62.8 HA PHE 92 - H GLY 427 far 0 93 0 - 9.6-59.6 HA GLN 91 - H GLY 427 far 0 98 0 - 9.9-55.4 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 4 assignments used, quality = 0.97: H ARG 124 + H GLU 125 OK 97 99 100 98 1.8-4.3 3.0/605=72, 590=68...(6) H ARG 124 - H GLU 425 far 2 99 3 - 4.2-78.6 H ARG 108 - H GLU 125 far 0 98 0 - 8.4-19.5 H ARG 108 - H GLU 425 far 0 98 0 - 8.9-67.0 Violated in 5 structures by 0.06 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-4.3 589=99, 605/3.0=85...(7) H GLU 125 - H ARG 424 far 2 100 3 - 4.2-78.6 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 4 assignments used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 99 2.1-4.0 609=95, 4048/4.0=44...(7) H ARG 123 - H ARG 424 far 0 96 0 - 5.7-77.9 H LEU 118 - H ARG 424 far 0 89 0 - 8.8-73.0 H LEU 118 - H ARG 124 far 0 89 0 - 9.2-11.8 Violated in 5 structures by 0.03 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.97: H GLY 121 + H LEU 122 OK 97 100 100 98 2.3-2.7 617=82, 1319/1326=34...(9) H VAL 104 - H LEU 122 far 2 100 3 - 4.5-11.2 H VAL 104 - H LEU 422 far 0 100 0 - 4.9-75.0 H GLY 121 - H LEU 422 far 0 100 0 - 6.7-78.7 H ALA 115 - H LEU 422 far 0 73 0 - 8.5-70.6 H ALA 115 - H LEU 122 far 0 73 0 - 9.2-11.8 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 4 assignments used, quality = 0.93: H ARG 123 + H LEU 122 OK 93 96 100 97 2.2-2.9 603=75, 3985/2.9=34...(8) H ARG 123 - H LEU 422 far 2 96 3 - 4.6-79.4 H LEU 118 - H LEU 122 far 0 89 0 - 5.4-7.2 H LEU 118 - H LEU 422 far 0 89 0 - 7.8-75.6 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 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.6-4.4 597/592=82, 3.6/616=69...(7) H ASP 120 - H LEU 422 far 0 100 0 - 7.1-76.7 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 3 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.3-2.8 597=100, 1494/1493=45...(9) H ASP 120 - H GLY 421 far 0 100 0 - 5.5-77.5 H ALA 55 - H GLY 421 far 0 98 0 - 9.3-76.0 Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.3-2.8 596=79, 1493/1494=39...(9) H GLY 121 - H ASP 420 far 0 100 0 - 5.5-77.5 H VAL 104 - H ASP 120 far 0 100 0 - 5.5-12.9 H VAL 104 - H ASP 420 far 0 100 0 - 6.2-78.2 H ALA 115 - H ASP 120 far 0 73 0 - 7.1-9.3 H ALA 115 - H ASP 420 far 0 73 0 - 8.0-73.9 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 2 assignments used, quality = 0.98: H VAL 119 + H ASP 120 OK 98 100 100 98 2.6-3.2 532=91, 3969/807=39...(6) H VAL 119 - H ASP 420 far 0 100 0 - 6.7-78.4 Violated in 1 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 12 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.2-3.6 3.6=100 HA GLU 54 - H ALA 355 far 10 99 10 - 3.3-86.8 HD3 PRO 98 - H ALA 355 far 5 100 5 - 5.0-83.4 HD2 PRO 97 - H ALA 355 far 4 83 5 - 4.9-85.6 QA GLY 128 - H ALA 55 far 3 100 3 - 5.3-27.6 HD2 PRO 97 - H ALA 55 far 0 83 0 - 5.8-10.5 HD3 PRO 58 - H ALA 355 far 0 76 0 - 6.2-83.8 HD3 PRO 98 - H ALA 55 far 0 100 0 - 6.5-16.5 HD3 PRO 58 - H ALA 55 far 0 76 0 - 6.5-8.6 HD2 PRO 126 - H ALA 55 far 0 90 0 - 8.3-25.9 HA ARG 48 - H ALA 355 far 0 100 0 - 8.5-74.1 HD2 PRO 40 - H ALA 55 far 0 99 0 - 9.3-32.0 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA HIS 51 - H ALA 355 far 7 92 8 - 4.8-80.9 HA PRO 97 - H ALA 355 far 3 68 5 - 5.3-85.4 HA PRO 97 - H ALA 55 far 0 68 0 - 6.7-14.3 HA HIS 51 - H ALA 55 far 0 92 0 - 6.9-10.7 Violated in 20 structures by 3.63 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.2-2.9 593=96, 2.9/3985=48...(8) H LEU 122 - H ARG 423 far 2 100 3 - 4.6-79.4 HE21 GLN 59 - H LEU 118 far 1 22 3 - 4.6-20.2 HE21 GLN 59 - H LEU 418 far 1 22 3 - 4.7-77.2 H LEU 122 - H LEU 118 far 0 46 0 - 5.4-7.2 HE21 GLN 59 - H ARG 123 far 0 60 0 - 6.8-17.0 HE21 GLN 101 - H ARG 123 far 0 68 0 - 7.7-18.0 H LEU 122 - H LEU 418 far 0 46 0 - 7.8-75.6 HE21 GLN 101 - H ARG 423 far 0 68 0 - 8.1-70.0 HE21 GLN 59 - H ARG 423 far 0 60 0 - 8.4-74.3 HE21 GLN 101 - H LEU 418 far 0 26 0 - 9.6-72.2 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 2 assignments used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 2.9=100 HA GLU 125 - H GLU 425 far 0 71 0 - 5.6-82.9 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 2 assignments 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) HA ARG 124 - H GLU 425 far 2 97 3 - 3.1-81.3 Violated in 6 structures by 0.08 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 9 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.8=98, 4083/2.9=76...(9) HA3 GLY 94 - H GLU 425 far 2 95 3 - 2.5-61.6 HD2 PRO 126 - H GLU 425 far 2 81 3 - 5.9-83.3 HA GLU 54 - H GLU 125 far 1 57 3 - 4.5-21.4 HA VAL 104 - H GLU 425 far 0 100 0 - 7.2-69.8 HD2 PRO 97 - H GLU 425 far 0 89 0 - 7.2-68.2 HA VAL 104 - H GLU 125 far 0 100 0 - 7.3-16.9 HD2 PRO 97 - H GLU 125 far 0 89 0 - 7.6-19.6 HD3 PRO 58 - H GLU 125 far 0 93 0 - 8.5-20.6 Violated in 6 structures by 0.01 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 7 assignments used, quality = 0.96: HA ARG 123 + H ARG 124 OK 87 93 100 93 2.2-3.6 3.6=81, 2.9/609=48...(7) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 HA ARG 123 - H ARG 424 far 2 93 3 - 4.1-79.3 HA ARG 124 - H ARG 424 far 2 68 3 - 4.0-78.5 HA GLN 107 - H ARG 424 far 0 95 0 - 7.6-72.3 HA GLN 107 - H ARG 124 far 0 95 0 - 8.2-16.7 HA ARG 108 - H ARG 424 far 0 71 0 - 8.6-67.0 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 8 assignments used, quality = 0.98: H ARG 124 + H ARG 123 OK 98 99 100 98 2.1-4.0 591=90, 4.0/4048=42...(7) H ARG 108 - H LEU 118 far 0 43 0 - 5.7-9.7 H ARG 124 - H ARG 423 far 0 99 0 - 5.7-77.9 H ARG 108 - H LEU 418 far 0 43 0 - 6.2-74.1 H ARG 108 - H ARG 423 far 0 98 0 - 8.1-71.5 H ARG 124 - H LEU 418 far 0 45 0 - 8.8-73.0 H ARG 124 - H LEU 118 far 0 45 0 - 9.2-11.8 H ARG 108 - H ARG 123 far 0 98 0 - 9.4-14.3 Violated in 5 structures by 0.05 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.96: HA ASP 120 + H ARG 123 OK 96 99 100 97 3.4-4.6 4031/3.4=56, 614/593=54...(5) HA GLU 125 - H ARG 123 far 4 85 5 - 5.1-8.6 HA ASP 120 - H ARG 423 far 0 99 0 - 5.8-78.4 HA ASP 120 - H LEU 118 far 0 45 0 - 6.8-7.5 HA GLU 125 - H ARG 423 far 0 85 0 - 8.2-76.3 HA ASP 120 - H LEU 418 far 0 45 0 - 8.5-78.3 HA GLU 125 - H LEU 118 far 0 34 0 - 8.6-16.5 Violated in 5 structures by 0.13 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 18 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 2.9=100 HA LEU 122 + H ARG 123 OK 92 100 100 92 3.3-3.6 3985=58, 2.9/593=44...(7) HA LEU 122 - H ARG 423 far 2 100 3 - 2.4-78.2 HA ARG 123 - H ARG 423 far 2 92 3 - 4.5-79.5 HA ARG 108 - H LEU 418 far 1 46 3 - 3.7-72.1 HA GLN 107 - H LEU 118 far 0 37 0 - 4.9-11.9 HA LEU 122 - H LEU 118 far 0 46 0 - 6.4-9.7 HA ARG 108 - H LEU 118 far 0 46 0 - 6.7-9.8 HA GLN 107 - H LEU 418 far 0 37 0 - 7.1-77.3 HA ARG 108 - H ARG 423 far 0 100 0 - 7.4-69.5 HA GLN 107 - H ARG 123 far 0 90 0 - 8.4-14.9 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.6-10.9 HA GLN 107 - H ARG 423 far 0 90 0 - 8.6-74.8 HA ARG 123 - H LEU 418 far 0 38 0 - 8.8-74.5 HA LEU 122 - H LEU 418 far 0 46 0 - 9.1-73.4 HB2 SER 111 - H LEU 418 far 0 46 0 - 9.5-69.3 HA ARG 123 - H LEU 118 far 0 38 0 - 9.8-11.7 HA ARG 108 - H ARG 123 far 0 100 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.2-4.5 2.2/4048=94, 2.5/3565=79...(13) QD ARG 123 - H ARG 423 far 5 99 5 - 4.7-59.3 QD ARG 123 - H LEU 418 far 1 45 3 - 5.4-58.3 QD ARG 123 - H LEU 118 far 0 45 0 - 7.2-12.1 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 8 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.7-2.9 2.9=100 HA ARG 123 - H LEU 422 far 2 99 3 - 3.8-78.5 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.5 HA LEU 122 - H LEU 422 far 0 99 0 - 4.8-77.3 HA ARG 108 - H LEU 422 far 0 100 0 - 5.1-69.6 HA GLN 107 - H LEU 122 far 0 98 0 - 7.3-12.9 HA GLN 107 - H LEU 422 far 0 98 0 - 7.4-74.9 HA ARG 108 - H LEU 122 far 0 100 0 - 8.6-13.6 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 4 assignments used, quality = 0.99: HA ASP 120 + H LEU 122 OK 99 100 100 99 3.6-4.3 3.6/592=74, 3.0/594=61...(6) HA ASP 120 - H LEU 422 far 5 100 5 - 5.3-78.5 HA GLU 125 - H LEU 122 far 3 68 5 - 5.3-10.7 HA GLU 125 - H LEU 422 far 0 68 0 - 8.1-75.3 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 15 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 121 - H LEU 422 far 2 96 3 - 4.1-58.5 QA GLY 106 - H LEU 422 far 2 95 3 - 4.1-54.6 QA GLY 106 - H LEU 122 far 0 95 0 - 5.0-12.4 QA GLY 127 - H LEU 122 far 0 100 0 - 5.3-13.4 HA ALA 115 - H LEU 122 far 0 63 0 - 6.8-9.5 HA ALA 115 - H LEU 422 far 0 63 0 - 6.9-72.5 HA GLN 105 - H LEU 422 far 0 98 0 - 7.8-70.7 HA GLN 105 - H LEU 122 far 0 98 0 - 8.1-14.3 HA PRO 112 - H LEU 422 far 0 92 0 - 8.6-68.2 HA PHE 92 - H LEU 422 far 0 63 0 - 8.8-67.0 HA GLN 91 - H LEU 422 far 0 100 0 - 9.5-62.8 HA LEU 89 - H LEU 422 far 0 60 0 - 9.8-65.6 HA GLN 59 - H LEU 122 far 0 98 0 - 9.9-19.7 HA PRO 112 - H LEU 122 far 0 92 0 - 10.0-13.5 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 2 assignments used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 99 3.0-3.9 4006/3995=55...(12) HA VAL 119 - H LEU 422 far 0 100 0 - 5.7-75.8 Violated in 7 structures by 0.06 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.7 592=100, 1326/1319=39...(9) HE21 GLN 59 - H GLY 421 far 2 60 3 - 4.3-75.4 HE21 GLN 59 - H GLY 121 far 2 60 3 - 4.6-19.2 H LEU 122 - H GLY 421 far 0 100 0 - 6.7-78.7 HE21 GLN 101 - H GLY 421 far 0 68 0 - 7.2-70.7 HE21 GLN 101 - H GLY 121 far 0 68 0 - 8.2-19.1 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 3 assignments used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.4-3.5 3.6=100 HA ASP 120 - H GLY 421 far 2 99 3 - 4.7-79.3 HA CYS 49 - H GLY 421 far 0 71 0 - 9.7-61.4 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 6 assignments used, quality = 0.93: HA LEU 118 + H GLY 121 OK 93 99 100 94 3.0-3.8 1857=65, 3.0/3907=36...(8) HA ARG 103 - H GLY 421 far 2 87 3 - 4.7-77.6 HA2 GLY 57 - H GLY 421 far 0 99 0 - 7.1-76.5 HA2 GLY 57 - H GLY 121 far 0 99 0 - 7.2-20.4 HA LEU 118 - H GLY 421 far 0 99 0 - 7.5-78.7 HA ARG 103 - H GLY 121 far 0 87 0 - 8.7-14.6 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 14 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 QA GLY 106 - H GLY 421 far 2 100 3 - 4.0-55.2 QA GLY 121 - H GLY 421 far 0 83 0 - 4.6-57.8 HA ALA 115 - H GLY 421 far 0 83 0 - 5.2-73.3 QA GLY 127 - H GLY 121 far 0 97 0 - 6.3-14.3 HA ALA 115 - H GLY 121 far 0 83 0 - 6.6-8.1 HA PRO 112 - H GLY 421 far 0 76 0 - 6.8-69.0 QA GLY 106 - H GLY 121 far 0 100 0 - 6.9-13.6 HA GLN 105 - H GLY 121 far 0 89 0 - 7.2-15.7 HA GLN 59 - H GLY 121 far 0 100 0 - 7.7-19.7 HA GLN 105 - H GLY 421 far 0 89 0 - 8.3-71.4 HA LEU 89 - H GLY 421 far 0 81 0 - 8.8-66.3 HA GLN 59 - H GLY 421 far 0 100 0 - 8.9-73.4 HA GLN 91 - H GLY 421 far 0 95 0 - 10.0-63.6 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 3.7-4.6 3.6/597=76, 616/592=74...(11) HA VAL 119 - H GLY 421 far 2 100 3 - 4.9-76.6 Violated in 4 structures by 0.05 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 HA ASP 120 - H ASP 420 far 0 99 0 - 7.0-79.5 HA CYS 49 - H ASP 420 far 0 71 0 - 9.4-63.9 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 2 assignments used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 HA VAL 119 - H ASP 420 far 0 100 0 - 5.7-79.1 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 8 assignments used, quality = 0.81: HA ALA 116 + H ASP 120 OK 81 100 90 90 3.0-6.1 3960/3968=53...(7) HA ALA 115 - H ASP 120 far 4 89 5 - 5.5-7.3 HD2 PRO 98 - H ASP 420 far 0 78 0 - 6.0-77.8 HA ALA 116 - H ASP 420 far 0 100 0 - 6.4-77.0 HD2 PRO 98 - H ASP 120 far 0 78 0 - 6.5-22.5 HA ALA 115 - H ASP 420 far 0 89 0 - 7.7-75.8 HA LEU 89 - H ASP 420 far 0 90 0 - 8.3-68.8 HA LEU 89 - H ASP 120 far 0 90 0 - 9.6-19.1 Violated in 9 structures by 0.38 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 9 assignments used, quality = 0.59: HA ALA 117 + H ASP 120 OK 59 87 98 69 3.6-4.7 3899/4.1=34, 3905=34 HA ALA 117 - H ASP 420 far 2 87 3 - 4.8-79.4 HA3 GLY 110 - H ASP 420 far 0 81 0 - 6.6-69.6 HA ALA 55 - H ASP 120 far 0 83 0 - 6.7-19.9 HA ALA 55 - H ASP 420 far 0 83 0 - 7.6-81.2 HA THR 56 - H ASP 120 far 0 99 0 - 7.7-21.1 HA3 GLY 110 - H ASP 120 far 0 81 0 - 9.3-14.9 HA GLU 53 - H ASP 420 far 0 68 0 - 9.4-75.3 HA GLU 53 - H ASP 120 far 0 68 0 - 9.5-18.8 Violated in 20 structures by 0.57 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.96: HA ASP 120 + H VAL 119 OK 96 100 100 96 5.2-5.6 3.0/599=89, 1761/3979=59 HA ASP 120 - H VAL 419 far 0 100 0 - 6.6-77.9 HA GLU 125 - H VAL 119 far 0 68 0 - 8.3-14.6 Violated in 20 structures by 0.76 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 2 out of 10 assignments used, quality = 0.76: HZ PHE 92 + H VAL 119 OK 56 71 80 99 3.8-16.1 2.2/582=68, 174/3969=59...(12) HE22 GLN 59 + H VAL 119 OK 45 100 55 83 4.4-19.7 856/1660=66...(6) HE22 GLN 107 - H VAL 119 far 16 89 18 - 5.1-8.9 HE22 GLN 59 - H VAL 419 far 7 100 8 - 4.9-79.3 QD PHE 92 - H VAL 119 far 7 100 8 - 5.7-15.8 HZ PHE 92 - H VAL 419 far 4 71 5 - 4.6-75.4 QD PHE 92 - H VAL 419 far 2 100 3 - 4.7-53.3 HE22 GLN 107 - H VAL 419 far 2 89 3 - 5.0-77.8 H LEU 96 - H VAL 419 far 0 87 0 - 6.6-71.6 H LEU 96 - H VAL 119 far 0 87 0 - 9.0-16.0 Violated in 10 structures by 1.06 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 6 assignments used, quality = 0.90: HZ PHE 92 + H ASP 120 OK 84 100 85 100 1.8-14.5 174/807=84, 181/806=81...(6) HE22 GLN 59 + H ASP 120 OK 34 65 78 67 3.1-18.2 868/625=31, 3892/624=24...(5) HZ PHE 92 - H ASP 420 far 7 100 8 - 5.4-75.4 HE22 GLN 107 - H ASP 420 far 7 95 8 - 5.6-78.9 HE22 GLN 59 - H ASP 420 far 7 65 10 - 3.9-79.2 HE22 GLN 107 - H ASP 120 far 5 95 5 - 4.7-11.3 Violated in 7 structures by 0.87 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 7 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.3-2.8 565=100, 2.9/1691=52...(16) H ARG 70 + H LEU 68 OK 43 65 95 69 3.6-5.0 196/3.6=33, 194/4.6=28...(6) H ALA 115 - H ALA 416 far 0 100 0 - 5.5-77.6 H GLY 121 - H ALA 116 far 0 90 0 - 6.7-9.0 H GLY 121 - H ALA 416 far 0 90 0 - 7.3-72.8 H VAL 104 - H ALA 116 far 0 90 0 - 7.8-13.5 H GLY 128 - H ALA 116 far 0 97 0 - 9.6-23.7 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 9 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.5-2.9 533=100, 1294/2.9=55...(18) H ALA 117 - H ALA 416 far 0 100 0 - 5.5-76.5 H ALA 61 - H ALA 416 far 0 73 0 - 7.5-78.7 H ALA 61 - H ALA 116 far 0 73 0 - 7.7-22.9 H GLU 90 - H ALA 116 far 0 87 0 - 8.7-26.1 H GLY 94 - H ALA 416 far 0 97 0 - 8.8-71.8 H GLU 90 - H ALA 416 far 0 87 0 - 9.0-69.4 H GLY 94 - H ALA 116 far 0 97 0 - 9.6-20.5 H ALA 61 - H LEU 68 far 0 46 0 - 9.8-11.6 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 5 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.3-5.1 544=100, 543/565=72...(13) H GLY 110 - H ALA 416 far 2 99 3 - 4.4-75.1 H GLY 110 - H ALA 116 far 0 99 0 - 6.6-8.3 H GLU 113 - H LEU 68 far 0 71 0 - 7.2-34.0 H GLU 113 - H ALA 416 far 0 100 0 - 9.2-75.3 Violated in 4 structures by 0.03 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 105 - HE22 GLN 405 far 0 100 0 - 6.8-80.6 QD PHE 47 - HE22 GLN 105 far 0 90 0 - 9.5-20.3 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 5 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 7 93 8 - 2.9-12.7 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 6.6-19.9 HE22 GLN 105 - HE21 GLN 405 far 0 100 0 - 6.8-80.6 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 8.0-79.9 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.4-2.9 494=97, 3577/728=38...(14) H GLY 39 - H GLU 41 far 9 85 10 - 3.7-5.9 H GLN 105 - H VAL 404 far 2 100 3 - 4.4-79.9 H GLY 39 - H GLU 341 far 0 85 0 - 6.9-76.8 H GLU 60 - H VAL 104 far 0 100 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 4 assignments used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.9 3.0=100 HA3 GLY 39 - H GLY 339 far 0 97 0 - 5.4-77.5 HA GLU 53 - H GLY 39 far 0 97 0 - 5.8-31.2 HA GLU 76 - H GLY 39 far 0 60 0 - 9.6-24.5 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 5 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-2.9 3.0=100 HA2 GLY 39 - H GLY 339 far 0 99 0 - 5.0-78.6 HA ALA 42 - H GLY 39 far 0 97 0 - 5.3-8.6 HA LEU 96 - H GLY 39 far 0 100 0 - 7.1-30.5 HA ALA 43 - H GLY 39 far 0 78 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.74: QD PRO 38 + H GLY 39 OK 74 81 100 91 2.6-3.4 2.0/645=39, 1534=35...(10) HD2 PRO 98 - H GLY 39 far 2 98 3 - 3.7-34.4 QD PRO 38 - H GLY 339 far 0 81 0 - 7.3-58.9 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 2 assignments used, quality = 0.99: HD3 PRO 40 + H GLY 39 OK 99 100 100 100 3.7-4.6 1501/3.0=65, 1506/3.0=64...(13) HD3 PRO 40 - H GLY 339 far 0 100 0 - 6.1-75.9 Violated in 20 structures by 0.33 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.2-5.8 1.8/643=77, 4.4/640=68...(5) HB2 ASP 37 - H GLY 339 far 2 87 3 - 4.8-76.8 HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.6-20.4 QB TYR 52 - H GLY 39 far 0 97 0 - 7.3-25.3 Violated in 1 structures by 0.05 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 2.7-5.0 1.8/642=84, 1476/640=73...(4) HB3 ASP 37 - H GLY 339 far 2 100 3 - 6.4-77.5 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 7 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.3-4.4 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 5.8-6.8 QG GLU 54 - H GLY 39 far 0 97 0 - 6.3-31.6 HB2 PRO 38 - H GLY 339 far 0 99 0 - 6.6-81.3 HG2 PRO 40 - H GLY 339 far 0 99 0 - 7.2-75.9 HG2 PRO 97 - H GLY 39 far 0 98 0 - 7.6-34.0 HG3 GLU 76 - H GLY 39 far 0 98 0 - 9.6-24.6 Violated in 3 structures by 0.02 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 11 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 99 99 100 99 1.7-3.0 2.0/640=77, 3/3.6=60...(11) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 1.8-3.8 3.9=90, 2.9/640=63...(10) HB2 GLU 41 - H GLY 39 far 8 100 8 - 4.1-8.3 HB3 PRO 97 - H GLY 39 far 0 89 0 - 5.4-33.5 QG PRO 38 - H GLY 339 far 0 99 0 - 5.7-59.3 HB3 PRO 38 - H GLY 339 far 0 63 0 - 5.8-80.8 HB2 GLU 41 - H GLY 339 far 0 100 0 - 6.8-76.5 HG3 GLN 101 - H GLY 39 far 0 100 0 - 6.9-33.6 HB2 GLN 101 - H GLY 39 far 0 100 0 - 8.8-32.7 QB GLU 99 - H GLY 39 far 0 99 0 - 9.1-34.2 HG LEU 68 - H GLY 39 far 0 96 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.93: QB ALA 42 + H GLY 39 OK 93 99 95 98 2.9-6.2 1504/3.0=69, 1510/3.0=65...(5) QB ALA 55 - H GLY 39 far 0 90 0 - 9.5-29.3 QB ALA 102 - H GLY 39 far 0 100 0 - 9.6-32.2 QB ALA 42 - H GLY 339 far 0 99 0 - 9.7-45.6 Violated in 12 structures by 0.28 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.70: HD1 TRP 72 + H ARG 44 OK 70 100 70 100 3.5-16.8 54=87, 223/3.6=82...(10) HD1 TRP 72 - H ARG 344 far 0 100 0 - 6.5-75.2 HZ PHE 47 - H ARG 44 far 0 100 0 - 6.9-12.2 Violated in 17 structures by 1.97 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 6 assignments used, quality = 0.56: HD1 TRP 72 + HE ARG 44 OK 56 97 60 96 3.5-13.9 1832/2.9=53, 52/650=46...(7) H LEU 86 - HE ARG 44 far 12 100 13 - 5.6-17.0 HZ PHE 47 - HE ARG 44 far 2 99 3 - 4.8-12.7 HD1 TRP 72 - HE ARG 344 far 2 97 3 - 5.2-73.5 H LEU 86 - HE ARG 344 far 0 100 0 - 6.9-69.0 HZ PHE 47 - HE ARG 344 far 0 99 0 - 8.0-71.1 Violated in 16 structures by 1.60 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.62: HA GLU 41 + HE ARG 44 OK 62 100 93 67 1.9-9.7 52/648=52, 128/7.4=29, ~2662=1 HA GLU 41 - HE ARG 344 far 2 100 3 - 6.4-74.6 HA SER 79 - HE ARG 44 far 0 89 0 - 8.9-20.2 Violated in 6 structures by 0.47 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HD2 ARG 44 - HE ARG 344 far 2 100 3 - 6.1-76.1 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.9-17.1 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 8.2-15.9 HD3 PRO 75 - HE ARG 344 far 0 100 0 - 8.9-75.5 HD3 ARG 70 - HE ARG 44 far 0 85 0 - 9.7-17.5 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 6 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 44 far 4 71 5 - 4.5-10.4 HB3 ASP 37 - HE ARG 44 far 2 94 3 - 4.8-16.9 HD3 ARG 44 - HE ARG 344 far 2 87 3 - 5.3-75.6 HB2 CYS 69 - HE ARG 344 far 0 71 0 - 6.7-71.2 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 9.0-15.0 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 9 assignments used, quality = 0.00: HB2 MET 83 - HE ARG 44 far 4 83 5 - 5.2-17.2 HB2 PRO 38 - HE ARG 44 far 2 65 3 - 5.0-16.2 HG2 PRO 40 - HE ARG 344 far 2 65 3 - 6.5-73.2 HG2 PRO 40 - HE ARG 44 lone 0 65 50 1 4.3-11.3 HG3 GLU 67 - HE ARG 344 far 0 93 0 - 7.4-72.0 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 7.4-20.0 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 8.0-17.7 HB2 MET 83 - HE ARG 344 far 0 83 0 - 8.4-72.3 HG3 GLU 67 - HE ARG 44 far 0 93 0 - 8.8-18.1 Violated in 10 structures by 0.82 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 63 - HE ARG 344 far 2 100 3 - 6.3-38.6 HB3 ARG 78 - HE ARG 44 far 0 71 0 - 9.6-22.9 Violated in 20 structures by 4.02 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.6-4.0 3.9=100 HG3 ARG 44 - HE ARG 344 far 2 96 3 - 3.3-76.1 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.44 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.2-3.8 3.9=100 HG2 ARG 44 - HE ARG 344 far 2 83 3 - 4.4-77.7 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 7.8-12.5 QD2 LEU 65 - HE ARG 344 far 0 68 0 - 8.8-42.1 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 2 assignments used, quality = 0.98: HA PHE 47 + H ARG 46 OK 98 100 100 99 4.7-5.5 3.0/397=90, 3.0/662=58...(9) HA PHE 47 - H ARG 346 far 2 100 3 - 6.1-77.6 Violated in 20 structures by 0.32 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 3 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 - 8.2-15.9 HA PHE 92 - H ARG 46 far 0 98 0 - 9.8-14.7 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 3 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.4-3.6 3.6=100 HA3 GLY 94 - H ARG 46 far 0 81 0 - 6.9-19.0 HA2 GLY 94 - H ARG 46 far 0 97 0 - 7.9-18.2 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.9-3.5 2.3/664=89, 2.1/1961=63...(10) HB2 PHE 47 + H ARG 46 OK 28 81 38 91 3.8-6.4 4.1/397=50, 1.8/662=45...(9) HB2 PHE 47 - H ARG 346 far 0 81 0 - 7.0-75.4 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.8-11.6 HB2 PHE 50 - H ARG 346 far 0 99 0 - 8.1-74.1 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 5 assignments used, quality = 0.84: HB3 PHE 47 + H ARG 46 OK 84 89 98 97 4.2-6.0 675/397=73, 3.0/658=59...(9) HB2 CYS 49 - H ARG 46 poor 20 60 53 63 5.0-8.8 ~2003=43, 2002/2.9=34 HB2 CYS 49 - H ARG 346 far 2 60 3 - 5.9-80.5 HB3 PHE 47 - H ARG 346 far 0 89 0 - 6.5-75.8 HD3 ARG 66 - H ARG 46 far 0 93 0 - 9.2-17.6 Violated in 16 structures by 0.31 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.99: HA ARG 44 + H ARG 46 OK 99 100 100 100 3.6-5.0 3.6/126=78, 3.0/127=71...(8) HB3 TRP 72 - H ARG 46 far 5 65 8 - 5.8-13.4 HA ARG 44 - H ARG 346 far 0 100 0 - 6.7-76.1 HB3 TRP 72 - H ARG 346 far 0 65 0 - 7.3-79.0 QB PRO 40 - H ARG 46 far 0 100 0 - 7.4-9.2 HG2 GLN 64 - H ARG 46 far 0 97 0 - 8.8-15.7 HG2 GLN 64 - H ARG 346 far 0 97 0 - 9.2-71.5 Violated in 3 structures by 0.02 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.92: QB ARG 46 + H ARG 46 OK 92 99 100 93 2.0-2.3 3.4=59, 2.1/1961=31...(11) QB ARG 46 - H ARG 346 far 0 99 0 - 8.0-59.2 HB2 LEU 65 - H ARG 46 far 0 60 0 - 9.0-13.5 HB3 GLU 113 - H ARG 346 far 0 100 0 - 9.5-65.0 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 4 assignments used, quality = 0.95: HB2 LEU 45 + H ARG 46 OK 95 97 100 98 2.3-3.7 1.8/667=64, 1872=50...(10) QB ARG 48 - H ARG 46 poor 15 89 65 27 4.0-7.0 685/126=10, 747/3.6=9...(5) QB ARG 48 - H ARG 346 far 0 89 0 - 5.0-59.5 QE MET 83 - H ARG 46 far 0 99 0 - 9.7-15.4 Violated in 1 structures by 0.01 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 3 out of 10 assignments used, quality = 0.97: QG ARG 46 + H ARG 46 OK 83 85 100 97 2.7-4.0 2.1/664=77, 4.3=46...(7) QB ALA 43 + H ARG 46 OK 65 85 85 90 3.8-5.0 1627/3.4=34, 2.1/1576=31...(9) HG LEU 45 + H ARG 46 OK 52 95 58 95 1.7-5.4 3.0/667=45, 3.0/665=43...(9) QG ARG 48 - H ARG 46 far 10 97 10 - 4.0-7.8 QG ARG 48 - H ARG 346 far 5 97 5 - 3.8-58.3 QB ALA 95 - H ARG 46 far 0 90 0 - 5.4-11.8 QB ALA 43 - H ARG 346 far 0 85 0 - 6.0-48.4 HG LEU 45 - H ARG 346 far 0 95 0 - 8.9-76.7 QG ARG 46 - H ARG 346 far 0 85 0 - 9.4-60.4 QB ALA 95 - H ARG 346 far 0 90 0 - 9.6-43.1 Violated in 9 structures by 0.05 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.85: HB3 LEU 45 + H ARG 46 OK 85 87 100 98 2.9-4.0 1.8/665=70, 4.6=51...(8) QB ALA 55 - H ARG 346 far 0 71 0 - 9.2-41.2 Violated in 7 structures by 0.08 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 68 - H ARG 46 far 14 95 15 - 4.6-9.2 QD2 LEU 68 - H ARG 346 far 0 95 0 - 6.5-45.3 HG LEU 65 - H ARG 346 far 0 78 0 - 9.1-71.4 HG LEU 65 - H ARG 46 far 0 78 0 - 9.5-12.6 Violated in 20 structures by 2.92 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 2.4-4.7 1952=82, 2.1/671=74...(11) QD1 LEU 45 - H ARG 346 far 0 100 0 - 7.5-46.4 HG LEU 73 - H ARG 46 far 0 65 0 - 8.2-16.1 HG LEU 73 - H ARG 346 far 0 65 0 - 9.8-76.4 Violated in 7 structures by 0.06 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 1.6-4.7 2.1/669=73, 3.1/667=72...(9) QD1 LEU 87 - H ARG 346 far 2 89 3 - 5.8-43.3 QD1 LEU 87 - H ARG 46 far 0 89 0 - 6.6-11.1 QD2 LEU 45 - H ARG 346 far 0 65 0 - 7.8-48.2 QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.1-11.9 QD1 LEU 65 - H ARG 346 far 0 100 0 - 9.6-41.1 QD1 LEU 84 - H ARG 346 far 0 89 0 - 9.8-46.4 Violated in 15 structures by 0.13 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.6 3.6=100 HA PHE 92 - H PHE 47 far 0 98 0 - 7.5-12.1 HA GLN 71 - H PHE 47 far 0 76 0 - 8.0-15.2 HA ARG 46 - H PHE 347 far 0 81 0 - 9.3-79.4 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 6 assignments used, quality = 0.94: HA LEU 45 + H PHE 47 OK 94 97 100 97 3.9-6.5 3.6/397=87, 1958/132=66...(4) HA3 GLY 94 - H PHE 47 far 2 93 3 - 6.0-16.5 HA2 GLY 94 - H PHE 47 far 0 89 0 - 7.3-15.5 HA ARG 66 - H PHE 47 far 0 68 0 - 7.5-13.6 HA ARG 66 - H PHE 347 far 0 68 0 - 8.4-71.3 HA LEU 84 - H PHE 47 far 0 97 0 - 9.3-16.1 Violated in 2 structures by 0.09 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.2-3.5 4.1=72, 1.8/675=71...(10) HB2 PHE 50 - H PHE 347 far 0 65 0 - 5.7-76.3 HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.8-9.3 HB2 PHE 47 - H PHE 347 far 0 95 0 - 6.6-77.6 Violated in 3 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-3.2 4.1=76, 1.8/674=75...(12) HB2 CYS 49 - H PHE 47 poor 17 60 28 - 4.8-7.5 HB2 CYS 49 - H PHE 347 far 2 60 3 - 4.4-81.5 HB3 PHE 47 - H PHE 347 far 0 89 0 - 5.4-78.1 HD3 ARG 66 - H PHE 47 far 0 93 0 - 6.6-15.3 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 8 assignments used, quality = 0.71: HA ARG 44 + H PHE 47 OK 71 76 100 93 2.8-4.8 745/132=48, 1846=42...(7) HB3 TRP 72 - H PHE 47 far 7 99 8 - 4.8-11.8 HA ARG 44 - H PHE 347 far 2 76 3 - 5.6-78.4 QB PRO 40 - H PHE 47 far 0 83 0 - 7.3-9.4 QB TYR 52 - H PHE 47 far 0 63 0 - 7.4-13.7 HB3 TRP 72 - H PHE 347 far 0 99 0 - 8.2-77.2 HG2 GLN 64 - H PHE 47 far 0 57 0 - 8.9-15.2 HG2 GLN 64 - H PHE 347 far 0 57 0 - 9.0-73.7 Violated in 1 structures by 0.02 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.88: QB ARG 46 + H PHE 47 OK 88 93 100 94 1.5-3.2 4.0=71, 3.4/397=53...(8) QB ARG 46 - H PHE 347 far 0 93 0 - 6.1-59.3 HB2 LEU 65 - H PHE 47 far 0 99 0 - 7.0-11.7 HB2 LEU 65 - H PHE 347 far 0 99 0 - 8.0-71.4 HB3 GLU 113 - H PHE 347 far 0 83 0 - 9.0-65.5 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 11 assignments used, quality = 0.96: QB ALA 43 + H PHE 47 OK 82 96 95 90 4.0-6.0 1627/677=54, 1653/397=40...(6) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.5-4.7 4.1=98, 2.1/677=83...(4) QG ARG 48 + H PHE 47 OK 39 100 50 78 3.2-6.3 747/132=57, 1987/131=33...(4) HG LEU 45 - H PHE 47 far 7 99 8 - 4.3-7.7 QG ARG 48 - H PHE 347 far 5 100 5 - 2.9-60.3 QB ALA 95 - H PHE 47 far 2 98 3 - 3.8-10.3 QB ALA 43 - H PHE 347 far 0 96 0 - 6.7-46.7 QG ARG 46 - H PHE 347 far 0 68 0 - 7.1-58.6 HG LEU 45 - H PHE 347 far 0 99 0 - 7.7-74.7 QB ALA 95 - H PHE 347 far 0 98 0 - 7.9-44.9 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 3 assignments used, quality = 0.00: QD2 LEU 87 - H PHE 47 far 15 97 15 - 5.0-10.2 QD2 LEU 87 - H PHE 347 far 2 97 3 - 5.4-44.7 Violated in 20 structures by 2.39 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 95 100 98 97 3.2-4.7 3.6/124=54, 1584/684=44...(9) HA ALA 42 + H LEU 45 OK 82 90 100 91 3.1-4.2 1948/688=38, 1578=35...(9) HA2 GLY 39 - H LEU 45 far 2 85 3 - 5.3-10.3 HA ALA 43 - H LEU 345 far 0 100 0 - 7.9-76.3 HA LEU 68 - H LEU 45 far 0 73 0 - 8.4-10.9 HA LEU 68 - H LEU 345 far 0 73 0 - 9.8-73.2 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 2 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.6-2.9 3.0=100 HA3 GLY 94 - H LEU 45 far 0 65 0 - 9.6-19.9 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 2 assignments used, quality = 0.89: QD ARG 46 + H LEU 45 OK 89 90 100 99 3.3-5.2 2.3/684=91, 1962/125=60...(8) HB2 PHE 50 - H LEU 45 far 0 81 0 - 8.4-13.0 Violated in 5 structures by 0.03 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.1-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 5 65 8 - 5.4-13.5 QB PRO 40 - H LEU 45 far 0 100 0 - 6.5-8.0 HG2 GLN 64 - H LEU 345 far 0 97 0 - 7.5-70.2 HA ARG 44 - H LEU 345 far 0 100 0 - 7.7-75.0 HB3 TRP 72 - H LEU 345 far 0 65 0 - 7.9-77.2 QB PRO 40 - H LEU 345 far 0 100 0 - 7.9-57.0 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 3 assignments used, quality = 0.92: QB ARG 46 + H LEU 45 OK 92 99 100 93 4.0-4.9 664/126=74, 2.3/682=49...(5) QB ARG 46 - H LEU 345 far 0 99 0 - 8.9-58.2 QB ALA 61 - H LEU 345 far 0 73 0 - 9.9-39.3 Violated in 19 structures by 0.33 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 2 out of 5 assignments used, quality = 0.98: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.1-2.5 4.0=55, 1.8/1870=55...(15) QB ARG 48 + H LEU 45 OK 26 89 68 44 3.6-8.2 ~1958=14, 747/3.0=10...(7) QB ARG 48 - H LEU 345 far 2 89 3 - 4.6-58.5 QE MET 83 - H LEU 45 far 0 99 0 - 8.6-16.0 HB2 LEU 86 - H LEU 45 far 0 100 0 - 9.0-17.1 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 45 + H LEU 45 OK 94 95 100 99 1.9-4.6 1949=62, 2.1/688=51...(14) QB ALA 43 + H LEU 45 OK 63 85 93 80 4.0-4.9 3.6/124=37, 2.1/680=26...(9) QG ARG 48 - H LEU 45 poor 14 97 40 36 2.8-9.2 748/3.0=16, 2.1/685=13...(4) QG ARG 48 - H LEU 345 far 2 97 3 - 3.8-57.3 QG ARG 46 - H LEU 45 far 0 85 0 - 4.9-6.3 QB ALA 43 - H LEU 345 far 0 85 0 - 5.0-47.0 QB ALA 95 - H LEU 45 far 0 90 0 - 7.1-13.8 HG LEU 45 - H LEU 345 far 0 95 0 - 9.1-76.7 Violated in 12 structures by 0.27 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.82: HB3 LEU 45 + H LEU 45 OK 70 71 100 100 2.8-3.6 4.0=65, 1.8/685=61...(12) QB ALA 42 + H LEU 45 OK 38 63 98 62 4.1-4.9 2.1/680=26, 5.0/130=24...(5) QB ALA 42 - H LEU 345 far 0 63 0 - 9.0-44.4 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.9-4.0 1950=79, 2.1/1949=70...(12) QD1 LEU 45 - H LEU 345 far 0 96 0 - 7.8-46.8 QD1 LEU 89 - H LEU 45 far 0 90 0 - 8.9-19.1 Violated in 7 structures by 0.04 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.0-4.1 2.1/1949=74, 2.1/688=73...(11) QD1 LEU 87 - H LEU 45 far 0 89 0 - 6.6-12.6 QD1 LEU 87 - H LEU 345 far 0 89 0 - 8.3-41.9 QD2 LEU 45 - H LEU 345 far 0 65 0 - 8.6-48.2 QD1 LEU 65 - H LEU 45 far 0 100 0 - 9.5-13.5 QD1 LEU 84 - H LEU 45 far 0 89 0 - 10.0-14.8 Violated in 6 structures by 0.04 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 3.6-5.0 4.8=100 HG3 ARG 44 - H LEU 345 far 2 100 3 - 4.3-75.7 Violated in 6 structures by 0.06 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.81: HA TRP 72 + H ALA 43 OK 81 99 83 100 4.1-16.3 1632/2.9=94, ~1652=48...(9) HA TRP 72 - H ALA 343 far 0 99 0 - 8.6-76.5 Violated in 18 structures by 1.62 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.85: QD ARG 46 + H ALA 43 OK 85 90 95 99 3.8-8.7 ~1584=66, ~1627=65...(7) HB2 PHE 50 - H ALA 43 far 0 81 0 - 7.5-14.6 HA LEU 73 - H ALA 43 far 0 100 0 - 7.6-19.3 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.8-15.9 Violated in 9 structures by 0.31 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 6 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 98 100 100 98 4.9-5.5 3.0/121=82, ~716=42...(7) QB PRO 40 + H ALA 43 OK 96 100 100 96 4.1-4.7 2.2/740=80, ~1631=52...(6) HB3 TRP 72 + H ALA 43 OK 56 65 88 97 3.3-14.9 3.0/693=57, 2633/2.9=48...(8) QB PRO 40 - H ALA 343 far 3 100 3 - 5.6-56.2 HB3 TRP 72 - H ALA 343 far 0 65 0 - 6.9-75.5 HA ARG 44 - H ALA 343 far 0 100 0 - 7.6-72.6 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 25 - 5.0-11.6 Violated in 20 structures by 2.95 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.2 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 4.6-7.7 QB ALA 43 - H ALA 343 far 0 100 0 - 5.3-45.6 QG ARG 48 - H ALA 343 far 0 97 0 - 5.6-55.2 QB ALA 95 - H ALA 43 far 0 100 0 - 6.0-15.2 QG ARG 48 - H ALA 43 far 0 97 0 - 6.7-10.2 QG ARG 74 - H ALA 43 far 0 78 0 - 7.8-16.4 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 3 assignments used, quality = 0.75: QB ALA 42 + H ALA 43 OK 75 83 100 90 2.4-3.1 3.6=68, 700/4.6=28...(7) QB ALA 42 - H ALA 343 far 0 83 0 - 8.8-48.0 Violated in 1 structures by 0.01 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 7 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 42 + H ALA 43 OK 86 90 100 95 3.2-3.5 3.6=75, 2.1/698=66...(8) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.3-7.2 HA LEU 68 - H ALA 43 far 0 73 0 - 6.0-11.3 HA2 GLY 39 - H ALA 343 far 0 85 0 - 8.1-73.3 HA ALA 43 - H ALA 343 far 0 100 0 - 8.8-74.0 HA ALA 42 - H ALA 343 far 0 90 0 - 9.0-77.7 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.86: QB ALA 42 + H ALA 42 OK 86 95 100 91 2.0-2.1 2.9=85, 698/4.6=20...(6) QB ALA 42 - H ALA 342 far 0 95 0 - 8.2-46.8 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 7 assignments used, quality = 0.69: HB3 GLU 41 + H ALA 42 OK 69 100 100 69 1.9-3.8 4.6=48, 733/4.6=24...(4) HB3 GLU 41 - H ALA 342 far 0 100 0 - 6.9-76.1 QB ARG 48 - H ALA 342 far 0 89 0 - 7.4-54.5 QE MET 83 - H ALA 42 far 0 68 0 - 7.8-18.8 QB ARG 48 - H ALA 42 far 0 89 0 - 7.8-11.2 HB3 GLU 53 - H ALA 42 far 0 98 0 - 8.7-27.4 HG LEU 86 - H ALA 42 far 0 99 0 - 9.6-19.4 Violated in 15 structures by 0.08 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.62: QB PRO 40 + H ALA 42 OK 46 95 100 48 4.4-5.0 695/4.6=19, 1511/580=15...(4) HB3 TRP 72 + H ALA 42 OK 29 93 63 50 5.0-17.6 2633/1654=27, 703/579=22 QB PRO 40 - H ALA 342 far 2 95 3 - 5.2-57.9 HA ARG 44 - H ALA 42 far 2 90 3 - 6.4-7.3 HB3 TRP 72 - H ALA 342 far 0 93 0 - 8.1-75.3 HA ARG 44 - H ALA 342 far 0 90 0 - 9.5-71.2 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 10 assignments used, quality = 0.96: 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 70 99 85 82 2.9-13.1 2633/3.6=46, 3.9/54=37...(10) QB PRO 40 + H ARG 44 OK 45 81 90 62 4.0-6.7 1567/647=25, 1629/3.6=18...(9) QB TYR 52 - H GLU 54 poor 13 47 28 - 3.5-6.4 QB TYR 52 - H GLU 354 far 0 47 0 - 5.3-63.4 QB PRO 40 - H ARG 344 far 0 81 0 - 5.6-55.6 HB3 TRP 72 - H ARG 344 far 0 99 0 - 5.8-74.8 HA ARG 44 - H ARG 344 far 0 73 0 - 6.3-74.5 QB PRO 40 - H GLU 54 far 0 60 0 - 7.0-25.3 QB TYR 52 - H ARG 44 far 0 65 0 - 9.7-17.7 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 5 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 1.8-5.6 1.8/706=92, 3.6/710=85...(7) HD2 ARG 44 - H ARG 344 far 2 100 3 - 5.3-75.2 QD ARG 74 - H ARG 44 far 0 98 0 - 7.9-17.6 HD3 PRO 75 - H ARG 44 far 0 99 0 - 8.4-16.7 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.3-16.7 Violated in 4 structures by 0.05 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 2.7-5.0 3.6/710=73, 3.6/708=70...(8) HB2 CYS 69 - H ARG 44 far 12 71 18 - 5.0-11.0 HD3 ARG 44 - H ARG 344 far 2 87 3 - 6.0-74.7 HB3 ASP 37 - H ARG 44 far 0 95 0 - 6.5-14.1 HB3 PHE 50 - H ARG 44 far 0 96 0 - 6.6-13.0 HB3 PHE 50 - H GLU 354 far 0 75 0 - 8.2-76.5 HB3 PHE 50 - H GLU 54 far 0 75 0 - 8.7-13.8 HB2 CYS 69 - H ARG 344 far 0 71 0 - 9.3-70.4 HB3 ASP 37 - H GLU 54 far 0 73 0 - 10.0-37.2 Violated in 4 structures by 0.03 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 1.9-4.4 4.9=93, 3.0/710=84...(11) HG3 ARG 44 - H ARG 344 far 2 100 3 - 3.7-75.2 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 7 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.5 4.0=97, 1.8/710=81...(12) QD1 LEU 73 - H ARG 44 far 7 92 8 - 5.3-12.0 HB3 ARG 44 - H ARG 344 far 2 100 3 - 5.2-74.4 QD2 LEU 62 - H GLU 354 far 0 77 0 - 7.1-51.8 QD2 LEU 62 - H GLU 54 far 0 77 0 - 8.3-12.0 QD1 LEU 73 - H ARG 344 far 0 92 0 - 9.1-42.1 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 6 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.9-4.6 4.9=92, 3.0/710=83...(10) HG2 ARG 44 - H ARG 344 far 2 83 3 - 5.3-76.8 QD2 LEU 65 - H ARG 44 far 0 68 0 - 6.5-11.4 QD2 LEU 65 - H GLU 354 far 0 49 0 - 6.5-47.5 QD2 LEU 65 - H GLU 54 far 0 49 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-3.6 4.0=80, 1.8/708=67...(8) HB2 ARG 44 - H ARG 344 far 0 85 0 - 5.6-76.1 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 16 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.9 2.9=100 HA GLU 54 - H GLU 354 far 12 100 13 - 3.6-85.0 HD3 PRO 98 - H GLU 54 far 12 99 13 - 3.8-14.6 HD2 PRO 97 - H GLU 54 poor 12 98 30 41 3.8-9.5 40/61=13, 3423/59=11...(10) HD3 PRO 98 - H GLU 354 far 10 99 10 - 3.0-81.7 HD2 PRO 97 - H GLU 354 far 10 98 10 - 3.3-83.9 HA ARG 48 - H ARG 344 far 2 80 3 - 3.6-74.8 HD2 PRO 40 - H ARG 44 far 2 65 3 - 4.4-8.7 HA ARG 48 - H ARG 44 far 0 80 0 - 5.9-8.6 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.5-9.5 QA GLY 128 - H GLU 54 far 0 97 0 - 7.2-25.5 HD3 PRO 58 - H GLU 354 far 0 96 0 - 7.3-82.0 HD2 PRO 40 - H ARG 344 far 0 65 0 - 8.0-70.8 HD2 PRO 40 - H GLU 54 far 0 87 0 - 8.0-31.5 HD2 PRO 126 - H GLU 54 far 0 100 0 - 8.5-25.7 HA ARG 66 - H ARG 44 far 0 47 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 2 out of 13 assignments used, quality = 0.69: QD ARG 46 + H ARG 44 OK 57 81 83 85 4.3-7.4 1580/3.6=38, 682/124=35...(6) HB2 PHE 47 + H ARG 44 OK 28 72 50 79 4.3-9.4 ~1809=46, 1810/3.0=46...(5) HD3 PRO 97 - H GLU 54 poor 19 76 25 - 4.1-10.4 HD3 PRO 97 - H GLU 354 far 9 76 13 - 4.8-83.4 HB2 PHE 50 - H ARG 44 far 0 82 0 - 6.5-12.7 QD ARG 103 - H GLU 354 far 0 92 0 - 7.3-55.5 HB2 PHE 50 - H GLU 354 far 0 100 0 - 7.5-76.8 HA LEU 73 - H ARG 44 far 0 53 0 - 7.5-17.5 QD ARG 103 - H GLU 54 far 0 92 0 - 8.6-16.3 HB2 PHE 47 - H GLU 354 far 0 93 0 - 8.6-72.0 HB2 PHE 50 - H GLU 54 far 0 100 0 - 8.9-13.7 HB2 PHE 47 - H ARG 344 far 0 72 0 - 9.0-73.6 HA LEU 73 - H ARG 344 far 0 53 0 - 9.2-75.1 Violated in 14 structures by 0.42 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 14 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.0-2.9 3.3=100 QB GLU 54 - H GLU 354 far 17 100 18 - 2.5-64.9 HB3 PRO 97 - H GLU 354 far 6 83 8 - 3.8-82.2 HB3 PRO 97 - H GLU 54 lone 4 83 30 16 2.5-11.3 3.0/711=5, 232/59=3...(5) HB3 PRO 98 - H GLU 354 far 2 68 3 - 4.5-82.3 HG LEU 68 - H ARG 44 far 1 51 3 - 4.3-12.0 HB3 GLU 60 - H GLU 54 far 0 97 0 - 6.6-10.8 QG PRO 75 - H ARG 44 far 0 45 0 - 6.7-16.7 HB3 GLU 60 - H GLU 354 far 0 97 0 - 7.4-86.2 HB3 PRO 98 - H GLU 54 far 0 68 0 - 7.6-16.8 QB GLU 76 - H ARG 44 far 0 53 0 - 7.6-17.8 HG LEU 93 - H GLU 354 far 0 87 0 - 8.8-82.4 HB2 ARG 103 - H GLU 354 far 0 85 0 - 8.8-77.9 HG LEU 68 - H ARG 344 far 0 51 0 - 8.9-74.3 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.77: HB2 ARG 44 + H ARG 44 OK 77 81 100 95 2.1-3.6 4.0=67, 1.8/708=39...(8) HB3 LEU 68 - H ARG 44 far 2 65 3 - 5.0-10.8 HB2 ARG 44 - H ARG 344 far 0 81 0 - 5.6-76.1 HB3 LEU 68 - H ARG 344 far 0 65 0 - 9.1-73.2 Violated in 3 structures by 0.01 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 15 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 98 2.1-3.0 1655=85, 2.9/121=49...(13) HG LEU 45 - H ARG 44 poor 20 79 25 - 4.0-7.3 QB ALA 43 - H ARG 344 far 2 82 3 - 3.6-45.1 QG ARG 48 - H ARG 44 far 2 76 3 - 4.3-8.9 QG ARG 48 - H ARG 344 far 2 76 3 - 4.4-56.9 QB ALA 95 - H GLU 354 far 0 100 0 - 5.2-50.2 QB ALA 95 - H GLU 54 far 0 100 0 - 5.5-9.4 QB ALA 95 - H ARG 44 far 0 81 0 - 6.7-13.6 HG LEU 45 - H ARG 344 far 0 79 0 - 7.8-76.5 QG ARG 74 - H ARG 44 far 0 60 0 - 8.4-17.8 QG ARG 66 - H ARG 44 far 0 69 0 - 8.7-13.9 QG ARG 66 - H GLU 354 far 0 90 0 - 8.9-59.9 QB ALA 43 - H GLU 54 far 0 100 0 - 9.4-20.7 QG ARG 74 - H ARG 344 far 0 60 0 - 9.8-57.5 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.58 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 11 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.5 3.6=87, 96/4.5=26...(10) HA GLU 53 - H GLU 354 far 12 100 13 - 2.1-86.1 HA3 GLY 39 - H ARG 44 far 1 53 3 - 4.0-9.5 HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.0-7.7 HA THR 56 - H GLU 354 far 0 87 0 - 5.2-86.7 HA THR 56 - H GLU 54 far 0 87 0 - 5.9-7.4 HA3 GLY 39 - H GLU 54 far 0 73 0 - 6.5-32.4 HA GLU 60 - H GLU 354 far 0 96 0 - 7.1-85.6 HA2 GLY 57 - H GLU 354 far 0 65 0 - 7.7-83.6 HA GLU 60 - H GLU 54 far 0 96 0 - 9.6-11.9 HA3 GLY 39 - H ARG 344 far 0 53 0 - 9.9-70.1 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 15 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.9 2.9=100 HA GLU 54 - H GLU 354 far 12 82 15 - 3.6-85.0 HD3 PRO 98 - H GLU 54 far 10 82 13 - 3.8-14.6 HD3 PRO 98 - H GLU 354 far 8 82 10 - 3.0-81.7 HD2 PRO 97 - H GLU 54 poor 8 69 35 34 3.8-9.5 40/61=8, 3423/59=7...(10) HD2 PRO 97 - H GLU 354 far 7 69 10 - 3.3-83.9 HA ARG 48 - H ARG 344 far 3 100 3 - 3.6-74.8 HD2 PRO 40 - H ARG 44 far 2 97 3 - 4.4-8.7 HA ARG 48 - H ARG 44 far 0 100 0 - 5.9-8.6 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.5-9.5 QA GLY 128 - H GLU 54 far 0 81 0 - 7.2-25.5 HD3 PRO 58 - H GLU 354 far 0 63 0 - 7.3-82.0 HD2 PRO 40 - H ARG 344 far 0 97 0 - 8.0-70.8 HD2 PRO 40 - H GLU 54 far 0 76 0 - 8.0-31.5 HD2 PRO 126 - H GLU 54 far 0 75 0 - 8.5-25.7 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 9 assignments used, quality = 1.00: HA ALA 42 + H ARG 44 OK 95 100 100 95 3.5-4.8 3.6/121=58, 2.9/579=53...(9) HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA LEU 96 - H GLU 354 far 4 80 5 - 5.2-84.5 HA2 GLY 39 - H ARG 44 far 2 100 3 - 4.4-8.5 HA LEU 96 - H GLU 54 far 2 80 3 - 5.4-10.5 HA LEU 68 - H ARG 44 far 0 99 0 - 6.5-10.9 HA ALA 43 - H ARG 344 far 0 95 0 - 6.5-75.8 HA2 GLY 39 - H GLU 54 far 0 82 0 - 8.2-32.3 HA2 GLY 39 - H ARG 344 far 0 100 0 - 9.2-71.2 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 6 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.5 3.6=96, 96/4.5=26...(10) HA GLU 53 - H GLU 354 far 9 69 13 - 2.1-86.1 HA THR 56 - H GLU 354 far 0 81 0 - 5.2-86.7 HA THR 56 - H GLU 54 far 0 81 0 - 5.9-7.4 HA GLU 60 - H GLU 354 far 0 49 0 - 7.1-85.6 HA GLU 60 - H GLU 54 far 0 49 0 - 9.6-11.9 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 15 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.1-3.0 3.6=99, 2.9/121=51...(13) HG LEU 45 - H ARG 44 poor 16 99 28 60 4.0-7.3 1949/124=42, 3.0/1343=15...(6) QB ALA 43 - H ARG 344 far 2 100 3 - 3.6-45.1 QG ARG 48 - H ARG 44 far 2 97 3 - 4.3-8.9 QG ARG 48 - H ARG 344 far 2 97 3 - 4.4-56.9 QB ALA 95 - H GLU 354 far 0 81 0 - 5.2-50.2 QB ALA 95 - H GLU 54 far 0 81 0 - 5.5-9.4 QB ALA 95 - H ARG 44 far 0 100 0 - 6.7-13.6 HG LEU 45 - H ARG 344 far 0 99 0 - 7.8-76.5 QG ARG 74 - H ARG 44 far 0 81 0 - 8.4-17.8 QG ARG 66 - H ARG 44 far 0 90 0 - 8.7-13.9 QG ARG 66 - H GLU 354 far 0 69 0 - 8.9-59.9 QB ALA 43 - H GLU 54 far 0 82 0 - 9.4-20.7 QG ARG 74 - H ARG 344 far 0 81 0 - 9.8-57.5 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 12 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HA VAL 104 - H VAL 404 far 5 100 5 - 3.2-81.3 HD2 PRO 97 - H VAL 104 far 0 90 0 - 5.8-9.9 HD3 PRO 58 - H VAL 404 far 0 95 0 - 5.8-82.7 HD2 PRO 126 - H VAL 104 far 0 83 0 - 6.8-19.3 HA GLU 54 - H VAL 404 far 0 60 0 - 7.0-81.3 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.9-13.3 HD2 PRO 97 - H VAL 404 far 0 90 0 - 8.8-79.2 HD3 PRO 58 - H VAL 104 far 0 95 0 - 8.8-13.1 HA GLU 54 - H VAL 104 far 0 60 0 - 9.8-17.3 HA GLU 113 - H VAL 104 far 0 100 0 - 9.9-17.0 HA LYS 80 - H VAL 104 far 0 96 0 - 9.9-27.2 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 3 assignments used, quality = 0.91: QD1 LEU 96 + H VAL 104 OK 91 96 95 100 3.4-7.5 3591/3.2=80, 3589/728=71...(14) QD1 LEU 96 - H VAL 404 far 10 96 10 - 4.4-47.9 Violated in 2 structures by 0.17 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 3 out of 16 assignments used, quality = 0.97: QQG VAL 104 + H VAL 104 OK 94 97 100 96 1.7-2.9 3.2=63, 1.9/728=60...(12) QG2 ILE 100 + H VAL 104 OK 41 87 65 72 2.1-7.4 3.2/737=19, 1609/725=19...(14) QD1 LEU 122 + H VAL 104 OK 30 95 63 50 2.1-8.1 4007/3561=17...(9) QD1 ILE 100 - H VAL 104 far 15 100 15 - 2.9-6.7 QQG VAL 104 - H VAL 404 far 10 97 10 - 3.3-32.8 QD2 LEU 122 - H VAL 104 poor 9 93 30 33 3.3-9.8 4008/3561=13, 4011/4.4=6...(8) QD1 ILE 100 - H VAL 404 far 2 100 3 - 3.7-50.8 QD1 LEU 122 - H VAL 404 far 2 95 3 - 3.2-47.9 QD2 LEU 122 - H VAL 404 far 2 93 3 - 3.9-46.3 QG2 ILE 100 - H VAL 404 far 0 87 0 - 4.4-50.2 QG1 VAL 77 - H GLU 41 far 0 62 0 - 5.5-22.0 QG2 VAL 77 - H GLU 41 far 0 84 0 - 5.6-22.5 QG1 VAL 88 - H VAL 104 far 0 71 0 - 7.1-16.6 QD2 LEU 86 - H GLU 41 far 0 82 0 - 7.2-19.8 QD2 LEU 86 - H GLU 341 far 0 82 0 - 9.6-41.4 Violated in 3 structures by 0.01 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.96: QB ALA 102 + H VAL 104 OK 94 100 100 94 4.1-5.1 3.6/486=57, 3558/3.6=48...(7) QB ALA 42 + H GLU 41 OK 36 85 100 42 4.1-4.4 700/4.6=42 HB3 LEU 118 - H VAL 104 far 6 83 8 - 4.6-11.4 QB ALA 102 - H VAL 404 far 5 100 5 - 4.0-51.0 HB3 LEU 118 - H VAL 404 far 2 83 3 - 4.2-76.1 QB ALA 42 - H GLU 341 far 0 85 0 - 6.7-46.8 QB ALA 55 - H VAL 404 far 0 95 0 - 9.3-52.6 Violated in 20 structures by 0.23 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 14 assignments used, quality = 0.92: HB VAL 104 + H VAL 104 OK 92 100 100 92 2.1-2.7 3576=50, 241/486=38...(9) HB VAL 104 - H VAL 404 far 3 100 3 - 4.2-80.4 HB3 GLN 101 - H VAL 104 far 2 92 3 - 4.1-6.4 HB3 GLN 101 - H VAL 404 far 0 92 0 - 4.8-78.1 QG PRO 75 - H GLU 41 far 0 62 0 - 4.8-18.3 HB3 PRO 126 - H VAL 104 far 0 90 0 - 5.2-22.3 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.0-11.0 QB ARG 123 - H VAL 104 far 0 99 0 - 6.7-13.8 HB3 PRO 98 - H VAL 404 far 0 76 0 - 6.7-82.0 QB GLU 76 - H GLU 41 far 0 54 0 - 7.0-21.2 HB3 PRO 98 - H VAL 104 far 0 76 0 - 7.1-10.2 QB ARG 123 - H VAL 404 far 0 99 0 - 7.2-56.1 HB2 PRO 109 - H VAL 404 far 0 71 0 - 7.7-78.9 HB2 GLU 53 - H GLU 41 far 0 82 0 - 9.3-28.2 Violated in 0 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 9 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 1.8-4.8 3561=91, 445/3.6=68...(17) QD ARG 103 - H VAL 404 far 4 81 5 - 4.8-57.4 HA LEU 73 - H GLU 41 far 3 100 3 - 6.2-23.9 HD3 PRO 97 - H VAL 104 far 2 85 3 - 5.7-8.2 QD ARG 124 - H VAL 104 far 2 75 3 - 5.1-16.1 QD ARG 46 - H GLU 41 far 0 85 0 - 7.2-11.1 HD3 PRO 97 - H VAL 404 far 0 85 0 - 7.4-79.4 HA LEU 73 - H GLU 341 far 0 100 0 - 8.9-72.8 QD ARG 124 - H VAL 404 far 0 75 0 - 9.7-49.6 Violated in 4 structures by 0.01 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 2.4-3.6 3.6=100 HB3 TRP 72 - H GLU 41 far 17 96 18 - 4.6-19.3 QB PRO 40 - H GLU 341 far 2 92 3 - 2.8-55.6 HA ARG 44 - H GLU 41 far 0 87 0 - 6.5-8.6 HB3 TRP 72 - H GLU 341 far 0 96 0 - 7.0-72.6 HA ARG 44 - H GLU 341 far 0 87 0 - 8.3-70.4 HD3 ARG 78 - H GLU 41 far 0 81 0 - 9.7-27.6 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 3 out of 18 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 93 96 100 97 3.4-3.6 1.8/736=74, 4.0=49...(5) HG2 ARG 103 + H VAL 104 OK 28 54 63 84 2.5-5.3 3.0/3569=35, 2.5/3561=31...(13) HB ILE 100 + H VAL 104 OK 23 83 35 79 3.6-7.2 3.0/737=38, 2.1/1676=29...(11) HG2 ARG 103 - H VAL 404 far 1 54 3 - 3.8-78.4 HB ILE 100 - H VAL 404 far 0 83 0 - 4.9-80.7 HG2 ARG 123 - H VAL 104 far 0 75 0 - 5.1-15.1 HB3 ARG 124 - H VAL 104 far 0 81 0 - 6.6-16.0 HG2 ARG 123 - H VAL 404 far 0 75 0 - 7.0-76.5 HB3 ARG 124 - H VAL 404 far 0 81 0 - 7.3-70.1 HB3 GLU 53 - H GLU 41 far 0 89 0 - 7.7-28.3 HB3 GLU 41 - H GLU 341 far 0 96 0 - 7.7-76.2 HB3 ARG 74 - H GLU 41 far 0 97 0 - 7.9-23.9 HG LEU 84 - H VAL 104 far 0 79 0 - 8.0-26.1 QB ARG 48 - H GLU 341 far 0 71 0 - 8.1-54.4 QB ARG 48 - H GLU 41 far 0 71 0 - 8.6-12.4 HG LEU 86 - H GLU 41 far 0 100 0 - 8.7-21.5 HG LEU 87 - H GLU 41 far 0 100 0 - 9.1-19.4 HG3 PRO 112 - H VAL 104 far 0 75 0 - 9.9-16.6 Violated in 19 structures by 0.19 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 11 assignments used, quality = 0.94: HG2 GLU 41 + H GLU 41 OK 94 100 100 95 2.0-3.5 1.8/735=65, 26/736=65...(4) QB GLN 107 - H VAL 104 poor 16 62 25 - 4.2-8.6 QG GLU 99 - H VAL 404 far 2 68 3 - 4.0-60.9 HB2 PRO 126 - H VAL 104 far 0 82 0 - 5.5-22.7 QG GLU 99 - H VAL 104 far 0 68 0 - 5.6-9.7 QB GLN 107 - H VAL 404 far 0 62 0 - 6.0-58.7 QG GLU 125 - H VAL 104 far 0 72 0 - 7.1-16.0 HB VAL 88 - H VAL 104 far 0 85 0 - 7.4-21.7 QG GLU 125 - H VAL 404 far 0 72 0 - 8.2-53.6 HG2 GLU 41 - H GLU 341 far 0 100 0 - 8.3-74.7 HB2 LEU 87 - H GLU 41 far 0 99 0 - 8.7-19.2 Violated in 3 structures by 0.02 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.97: HG3 GLU 41 + H GLU 41 OK 97 100 100 97 2.0-3.6 1.8/734=78, 3.0/736=63...(4) HG3 PRO 58 - H VAL 404 far 0 85 0 - 5.9-81.8 HG2 PRO 98 - H VAL 404 far 0 80 0 - 7.1-82.9 HB VAL 77 - H GLU 41 far 0 99 0 - 8.0-26.0 HG3 PRO 58 - H VAL 104 far 0 85 0 - 8.2-13.5 HG3 GLU 41 - H GLU 341 far 0 100 0 - 8.3-75.0 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.6-11.6 HB2 MET 83 - H GLU 41 far 0 76 0 - 9.9-23.7 Violated in 3 structures by 0.01 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 23 assignments used, quality = 0.89: HB2 GLU 41 + H GLU 41 OK 89 100 100 89 2.1-2.8 26/734=47, 4.0=41...(4) QG PRO 38 - H GLU 41 far 5 98 5 - 4.2-7.3 HB2 GLN 101 - H VAL 104 far 2 85 3 - 4.2-6.3 HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.7-7.3 QB GLU 99 - H VAL 404 far 0 81 0 - 5.0-59.5 QG PRO 126 - H VAL 104 far 0 76 0 - 5.2-19.3 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.3-7.8 QB GLU 99 - H VAL 104 far 0 81 0 - 5.5-9.2 HB3 PRO 97 - H VAL 404 far 0 64 0 - 6.0-81.2 HB2 GLU 41 - H GLU 341 far 0 100 0 - 6.0-76.1 HB2 GLN 101 - H VAL 404 far 0 85 0 - 6.3-77.5 HB3 PRO 38 - H GLU 341 far 0 71 0 - 6.4-79.5 HG3 GLN 101 - H VAL 404 far 0 85 0 - 6.4-79.9 HG LEU 68 - H GLU 41 far 0 92 0 - 7.1-16.1 HB3 PRO 58 - H VAL 104 far 0 64 0 - 7.2-14.1 QG PRO 38 - H GLU 341 far 0 98 0 - 7.3-58.1 HB3 PRO 58 - H VAL 404 far 0 64 0 - 7.5-79.9 HB3 PRO 97 - H VAL 104 far 0 64 0 - 8.1-10.8 HB2 GLU 125 - H VAL 104 far 0 84 0 - 8.7-17.5 HB2 GLU 125 - H VAL 404 far 0 84 0 - 9.1-72.5 QG PRO 126 - H VAL 404 far 0 76 0 - 9.3-51.4 QG PRO 38 - H VAL 104 far 0 81 0 - 9.7-34.7 HB3 PRO 97 - H GLU 41 far 0 83 0 - 10.0-28.8 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 7 assignments used, quality = 0.60: HA ILE 100 + H VAL 104 OK 60 79 88 88 2.1-6.5 1617/1676=39...(14) HA ILE 100 - H VAL 404 far 2 79 3 - 5.3-81.3 HA ALA 43 - H GLU 41 far 0 68 0 - 6.1-7.3 HD2 PRO 75 - H GLU 41 far 0 78 0 - 6.7-21.8 HA ALA 43 - H GLU 341 far 0 68 0 - 8.4-71.8 HA PHE 92 - H VAL 104 far 0 45 0 - 9.0-15.6 HA GLU 90 - H VAL 104 far 0 72 0 - 9.2-16.4 Violated in 9 structures by 0.34 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.85: HA GLN 101 + H VAL 104 OK 85 90 95 99 2.8-5.2 3526=69, 516/637=51...(13) HA GLN 101 - H VAL 404 far 5 90 5 - 4.5-78.8 HD3 PRO 109 - H VAL 104 far 0 78 0 - 5.5-9.3 HD3 PRO 109 - H VAL 404 far 0 78 0 - 7.9-76.7 Violated in 8 structures by 0.18 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.3-3.6 3.6=100 HA LEU 118 - H VAL 104 far 2 93 3 - 4.2-13.0 HA GLU 99 - H VAL 104 far 2 65 3 - 4.9-8.7 HA LEU 118 - H VAL 404 far 0 93 0 - 5.7-74.9 HA ARG 103 - H VAL 404 far 0 100 0 - 6.0-79.2 HA PRO 98 - H VAL 104 far 0 89 0 - 6.5-8.2 HA GLU 99 - H VAL 404 far 0 65 0 - 7.3-79.9 HA PRO 98 - H VAL 404 far 0 89 0 - 7.5-81.4 HA GLU 76 - H GLU 41 far 0 73 0 - 8.1-23.0 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 3 assignments used, quality = 0.75: HA PRO 40 + H ALA 43 OK 75 89 98 87 2.9-4.1 1631/2.9=78, 2.2/695=25...(5) HA HIS 51 - H ALA 43 far 2 93 3 - 5.2-17.8 HA PRO 40 - H ALA 343 far 0 89 0 - 7.2-74.9 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 9 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.7-2.9 2.9=100 HA ARG 48 - H ARG 348 far 4 87 5 - 2.5-79.8 QA GLY 128 - H ARG 348 far 0 78 0 - 6.8-32.4 HA ARG 66 - H ARG 48 far 0 90 0 - 7.8-13.7 HA3 GLY 94 - H ARG 48 far 0 63 0 - 8.3-13.7 HD2 PRO 40 - H ARG 48 far 0 60 0 - 8.6-14.3 HA GLU 113 - H ARG 348 far 0 87 0 - 8.8-67.1 HD2 PRO 126 - H ARG 348 far 0 99 0 - 9.5-54.3 HA ARG 66 - H ARG 348 far 0 90 0 - 9.5-71.7 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 6 assignments used, quality = 0.97: HB2 PHE 47 + H ARG 48 OK 97 100 100 97 2.3-4.5 4.2=89, 674/132=51...(4) HB2 PHE 50 - H ARG 48 poor 15 89 30 57 4.5-7.0 2026/135=30, 297/4.2=17...(5) QD ARG 46 - H ARG 48 far 10 78 13 - 4.3-6.9 HB2 PHE 50 - H ARG 348 far 2 89 3 - 4.8-77.4 HB2 PHE 47 - H ARG 348 far 0 100 0 - 5.8-78.6 QD ARG 46 - H ARG 348 far 0 78 0 - 6.8-57.4 Violated in 13 structures by 0.20 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 1.5-4.3 4.2=100 HB3 PHE 47 - H ARG 348 far 2 98 3 - 4.9-79.1 HD3 ARG 66 - H ARG 48 far 0 99 0 - 6.5-15.7 HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.3-12.9 HB3 PHE 92 - H ARG 348 far 0 99 0 - 9.3-71.7 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 4 assignments used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 99 2.1-4.5 2.1/747=86, 1173/2.9=70...(5) QD ARG 48 - H ARG 348 far 2 100 3 - 5.3-60.8 HB3 HIS 51 - H ARG 348 far 2 63 3 - 4.5-78.0 HB3 HIS 51 - H ARG 48 far 2 63 3 - 5.7-11.6 Violated in 12 structures by 0.08 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 8 assignments used, quality = 0.72: HA ARG 44 + H ARG 48 OK 72 87 98 85 3.0-5.8 676/132=59, 1809/4.2=41 HA ARG 44 - H ARG 348 far 2 87 3 - 4.3-79.1 HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.3-13.1 HG2 GLN 64 - H ARG 348 far 0 71 0 - 7.8-74.6 HB3 TRP 72 - H ARG 348 far 0 96 0 - 8.0-77.9 QB PRO 40 - H ARG 48 far 0 92 0 - 8.6-11.2 HG2 GLN 64 - H ARG 48 far 0 71 0 - 8.7-14.3 QB PRO 40 - H ARG 348 far 0 92 0 - 9.6-55.6 Violated in 1 structures by 0.05 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.7 3.2=100 QB ARG 48 - H ARG 348 far 2 96 3 - 3.3-61.5 HG LEU 87 - H ARG 48 far 0 93 0 - 5.9-11.9 HG LEU 86 - H ARG 48 far 0 97 0 - 7.5-13.4 HG LEU 87 - H ARG 348 far 0 93 0 - 8.2-73.5 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.6-11.7 QE MET 83 - H ARG 48 far 0 81 0 - 9.2-14.6 HB3 GLU 53 - H ARG 348 far 0 100 0 - 9.7-73.8 HG LEU 86 - H ARG 348 far 0 97 0 - 9.8-76.7 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 11 assignments used, quality = 0.96: QG ARG 48 + H ARG 48 OK 96 99 100 97 1.5-4.0 4.3=56, 2.1/744=52...(10) QG ARG 46 - H ARG 48 far 4 76 5 - 4.6-6.1 QG ARG 48 - H ARG 348 far 2 99 3 - 4.7-61.3 QB ALA 43 - H ARG 48 far 2 92 3 - 4.5-6.5 QG ARG 46 - H ARG 348 far 2 76 3 - 5.0-59.2 QB ALA 95 - H ARG 48 far 0 96 0 - 5.1-8.5 HG LEU 45 - H ARG 48 far 0 98 0 - 5.1-7.1 QB ALA 43 - H ARG 348 far 0 92 0 - 5.3-47.2 HG LEU 45 - H ARG 348 far 0 98 0 - 6.7-75.4 QB ALA 95 - H ARG 348 far 0 96 0 - 7.0-45.8 Violated in 8 structures by 0.14 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 9 assignments used, quality = 0.97: QD2 LEU 45 + H ARG 48 OK 97 100 98 100 3.8-5.8 1954=100, 764/1958=74...(5) QD1 LEU 87 - H ARG 48 poor 6 98 25 23 4.9-9.3 304/4.2=19, 3233/4.2=4 QD2 LEU 45 - H ARG 348 far 5 100 5 - 4.8-47.1 QD1 LEU 65 - H ARG 48 far 4 76 5 - 5.9-9.7 QD1 LEU 87 - H ARG 348 far 2 98 3 - 6.3-45.6 QD1 LEU 65 - H ARG 348 far 0 76 0 - 6.5-43.8 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.2-12.9 QD1 LEU 84 - H ARG 348 far 0 98 0 - 9.3-45.7 Violated in 7 structures by 0.27 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.8-2.9 3.0=100 QD ARG 46 - H LEU 373 far 0 98 0 - 5.8-60.9 QD ARG 46 - H LEU 73 far 0 98 0 - 6.4-16.3 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.4-15.9 HD2 ARG 108 - H LEU 73 far 0 99 0 - 7.3-42.1 HB2 PHE 47 - H LEU 373 far 0 97 0 - 9.8-75.2 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 5 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 3.1-4.4 2641=68, 1.8/2646=57...(9) QB PRO 40 - H LEU 73 poor 14 63 70 31 4.2-17.2 227/3.6=13, 220/316=13 QB PRO 40 - H LEU 373 far 0 63 0 - 6.3-51.7 HD3 ARG 78 - H LEU 73 far 0 99 0 - 6.4-14.5 HB2 ASP 37 - H LEU 73 far 0 63 0 - 8.5-25.4 Violated in 11 structures by 0.26 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.83: QB GLN 71 + H LEU 73 OK 83 100 100 84 4.2-5.4 2341/315=72, 275/222=33 HG3 MET 83 - H LEU 73 far 14 95 15 - 4.5-8.1 HG3 PRO 40 - H LEU 73 far 5 68 8 - 5.8-21.5 HG3 PRO 40 - H LEU 373 far 0 68 0 - 6.9-68.6 QB GLU 67 - H LEU 73 far 0 92 0 - 7.2-8.9 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.2-9.4 QB GLU 85 - H LEU 73 far 0 93 0 - 9.7-11.2 Violated in 17 structures by 0.26 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 3.1-3.9 1.8/753=71, 4.0=70...(18) ?HB3 LEU 73 + H LEU 73 OK 85 92 100 93 2.2-3.0 1907=37, 1920/1928=32...(10) HG3 GLN 91 - H LEU 73 far 0 73 0 - 8.8-14.4 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.2-3.0 1906=78, 1895/1928=67...(14) QD2 LEU 68 - H LEU 73 far 0 100 0 - 6.4-9.0 HG LEU 65 - H LEU 73 far 0 99 0 - 9.0-13.2 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 6 assignments used, quality = 1.00: HG LEU 73 + H LEU 73 OK 100 100 100 100 2.1-4.7 2.1/1928=60, 2.1/106=57...(20) ?HB3 LEU 73 + H LEU 73 OK 87 98 100 89 2.2-3.0 8277/1928=32...(10) QD1 LEU 45 - H LEU 373 far 0 65 0 - 8.7-50.0 QD1 LEU 89 - H LEU 73 far 0 76 0 - 8.8-13.7 QD1 LEU 45 - H LEU 73 far 0 65 0 - 9.4-14.2 QD2 LEU 93 - H LEU 73 far 0 100 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 2.0-4.3 1928=98, 2.1/106=71...(18) ?HB3 LEU 73 + H LEU 73 OK 23 38 100 59 2.2-3.0 1777/106=19, 237/3.0=15...(8) HB3 ARG 44 - H LEU 73 far 0 76 0 - 6.3-12.9 HB3 ARG 44 - H LEU 373 far 0 76 0 - 7.8-72.9 QD2 LEU 62 - H LEU 73 far 0 93 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.95: HA PHE 50 + H CYS 49 OK 95 100 100 95 4.3-5.0 2.9/141=84, 3.0/2026=46 HA PHE 50 - H CYS 349 far 2 100 3 - 3.3-81.1 HA GLN 64 - H CYS 49 far 0 89 0 - 6.9-12.8 HA GLN 64 - H CYS 349 far 0 89 0 - 9.6-76.4 Violated in 16 structures by 0.17 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.61: HA ARG 46 + H CYS 49 OK 61 83 90 82 3.4-8.6 771/141=46, 2003/761=43...(4) HA ARG 46 - H CYS 349 far 0 83 0 - 6.7-80.3 HA PHE 92 - H CYS 49 far 0 99 0 - 8.1-11.1 HA PHE 92 - H CYS 349 far 0 99 0 - 8.9-73.7 Violated in 10 structures by 0.69 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.1-3.6 3.6=100 HA ARG 48 - H CYS 349 far 4 76 5 - 4.2-81.4 QA GLY 128 - H CYS 349 far 2 85 3 - 5.3-34.0 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.58: HA LEU 45 + H CYS 49 OK 58 98 88 68 4.1-11.1 1958/138=53, 748/4.2=21 HA2 GLY 94 - H CYS 49 far 0 100 0 - 6.9-12.5 HD3 PRO 126 - H CYS 349 far 0 78 0 - 8.3-54.7 HA LEU 45 - H CYS 349 far 0 98 0 - 8.4-78.8 HA LEU 62 - H CYS 49 far 0 65 0 - 8.9-12.7 Violated in 19 structures by 1.17 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.98: HB2 CYS 49 + H CYS 49 OK 98 100 100 98 2.1-3.7 1.8/761=79, 4.0=75...(4) HB2 CYS 49 - H CYS 349 far 5 100 5 - 2.1-82.5 HD2 ARG 66 - H CYS 49 far 0 97 0 - 6.2-16.3 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.1-12.4 Violated in 1 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.94: HB3 CYS 49 + H CYS 49 OK 94 100 100 94 2.4-3.4 1.8/760=65, 4.0=62...(4) HB3 CYS 49 - H CYS 349 far 5 100 5 - 3.4-83.8 HB3 HIS 51 - H CYS 349 far 2 95 3 - 3.4-79.7 HB3 HIS 51 - H CYS 49 far 0 95 0 - 6.6-9.4 Violated in 2 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.69: QB ARG 48 + H CYS 49 OK 69 71 100 97 1.6-3.6 4.0=85, 3.2/138=61, 2.1/763=57 QB ARG 48 - H CYS 349 far 4 71 5 - 4.3-61.7 HB3 GLU 53 - H CYS 349 far 0 89 0 - 7.5-75.5 HG LEU 87 - H CYS 49 far 0 100 0 - 8.0-12.1 HG3 PRO 112 - H CYS 349 far 0 93 0 - 9.8-71.6 HB3 GLU 53 - H CYS 49 far 0 89 0 - 9.8-15.8 HG LEU 86 - H CYS 49 far 0 100 0 - 9.9-15.3 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 10 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 2.0-4.7 4.2=94, 2.1/762=77...(6) QG ARG 46 - H CYS 49 poor 13 76 30 55 4.7-7.6 3.3/757=55 QG ARG 48 - H CYS 349 far 2 99 3 - 5.2-62.7 QB ALA 95 - H CYS 49 far 2 96 3 - 5.1-7.7 QB ALA 43 - H CYS 49 far 2 92 3 - 3.8-8.3 QB ALA 43 - H CYS 349 far 2 92 3 - 5.2-47.4 QG ARG 46 - H CYS 349 far 2 76 3 - 5.3-59.4 QB ALA 95 - H CYS 349 far 0 96 0 - 5.8-47.2 HG LEU 45 - H CYS 49 far 0 98 0 - 6.3-9.3 HG LEU 45 - H CYS 349 far 0 98 0 - 6.9-75.7 Violated in 16 structures by 0.27 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 9 assignments used, quality = 0.00: HB3 GLN 101 - H LEU 93 far 5 92 5 - 4.3-9.6 HB2 LEU 65 - H LEU 93 far 0 85 0 - 5.4-8.7 HB VAL 104 - H LEU 93 far 0 100 0 - 5.8-13.7 HB2 GLU 53 - H LEU 393 far 0 99 0 - 7.3-83.2 HB VAL 104 - H LEU 393 far 0 100 0 - 7.7-74.2 HB2 PRO 109 - H LEU 93 far 0 71 0 - 7.8-22.7 QB ARG 123 - H LEU 393 far 0 99 0 - 8.7-48.1 HB2 PRO 109 - H LEU 393 far 0 71 0 - 9.7-70.2 HB2 GLU 53 - H LEU 93 far 0 99 0 - 9.8-15.1 Violated in 20 structures by 2.72 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 2.9-3.6 3282=84, 1.8/3281=63...(13) HB3 LEU 65 - H LEU 93 far 0 92 0 - 5.2-8.8 HG LEU 62 - H LEU 93 far 0 60 0 - 5.7-9.0 HB3 LEU 86 - H LEU 93 far 0 68 0 - 9.0-12.3 HG LEU 62 - H LEU 393 far 0 60 0 - 9.5-77.0 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 3 out of 10 assignments used, quality = 0.98: QD1 LEU 93 + H LEU 93 OK 95 96 100 100 2.3-4.4 2.1/2718=65, 3300=61...(15) HB3 LEU 96 + H LEU 93 OK 49 100 53 94 3.6-7.7 3.1/768=39, 390/3.0=22...(16) QG1 VAL 88 + H LEU 93 OK 32 90 50 70 1.6-6.2 2262/1173=30...(5) QG2 ILE 100 - H LEU 93 far 4 76 5 - 4.9-11.1 QD1 LEU 118 - H LEU 393 far 0 98 0 - 5.8-40.6 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.3-17.9 QD2 LEU 118 - H LEU 93 far 0 99 0 - 6.7-16.8 QD2 LEU 118 - H LEU 393 far 0 99 0 - 7.9-39.8 QG2 ILE 100 - H LEU 393 far 0 76 0 - 8.1-45.0 QG1 VAL 77 - H LEU 93 far 0 83 0 - 9.0-21.5 Violated in 6 structures by 0.06 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.8-4.2 2.1/2718=61, 3294=55...(15) QD1 LEU 65 + H LEU 93 OK 34 71 53 91 4.0-5.9 3230/3.6=33, 8289/4.3=27...(13) Violated in 2 structures by 0.03 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.81: QD1 LEU 96 + H LEU 93 OK 81 85 95 100 2.6-4.8 3332/3.0=71, 3357=61...(17) Violated in 2 structures by 0.01 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.6-2.9 2.9=100 HA PHE 50 - H PHE 350 far 0 100 0 - 5.6-83.3 HA GLN 64 - H PHE 50 far 0 73 0 - 6.8-11.4 HA PRO 98 - H PHE 50 far 0 89 0 - 9.8-17.0 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 5 assignments used, quality = 0.83: HA ARG 48 + H PHE 50 OK 83 90 98 94 3.0-5.1 3.6/141=76, 1997=57...(5) QA GLY 128 - H PHE 350 far 2 96 3 - 5.7-35.9 HA ARG 48 - H PHE 350 far 2 90 3 - 5.0-82.0 HD2 PRO 126 - H PHE 350 far 0 63 0 - 6.7-58.2 HA GLU 54 - H PHE 350 far 0 85 0 - 8.3-73.1 Violated in 2 structures by 0.04 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.40: HA ARG 46 + H PHE 50 OK 40 83 53 93 4.8-9.3 757/141=73, 2003/4.4=49 HA PHE 92 - H PHE 50 far 2 99 3 - 6.0-8.3 HA ARG 46 - H PHE 350 far 0 83 0 - 7.3-78.4 HA PHE 92 - H PHE 350 far 0 99 0 - 10.0-75.9 Violated in 20 structures by 1.89 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.98: HB2 PHE 50 + H PHE 50 OK 98 100 100 98 2.1-3.2 1.8/775=68, 2021=67...(10) HB2 PHE 47 - H PHE 50 far 12 97 13 - 4.2-6.9 HB2 PHE 47 - H PHE 350 far 2 97 3 - 2.9-80.2 QD ARG 46 - H PHE 50 far 0 98 0 - 5.4-9.6 HB2 PHE 50 - H PHE 350 far 0 100 0 - 5.5-81.2 QD ARG 46 - H PHE 350 far 0 98 0 - 7.3-55.9 HD3 PRO 97 - H PHE 50 far 0 65 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 100 2.4-4.3 4.4=95, 760/141=70...(4) HB2 CYS 49 - H PHE 350 far 5 100 5 - 4.2-80.5 HD2 ARG 66 - H PHE 50 far 2 97 3 - 5.5-14.9 HB3 PHE 92 - H PHE 50 far 0 65 0 - 6.9-10.6 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.83: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 2.0-4.3 4.4=96, 1.8/773=78...(4) QD ARG 48 + H PHE 50 OK 32 85 58 65 4.1-6.7 4.4/770=45, 2.1/777=35 HB3 HIS 51 - H PHE 50 far 16 93 18 - 5.2-7.4 HB3 HIS 51 - H PHE 350 far 2 93 3 - 4.7-81.9 QD ARG 48 - H PHE 350 far 2 85 3 - 4.4-61.7 HB3 CYS 49 - H PHE 350 far 2 76 3 - 4.5-81.8 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 7 assignments used, quality = 0.97: HB3 PHE 50 + H PHE 50 OK 97 99 100 98 2.1-3.4 1.8/772=72, 2017=69...(9) HD3 ARG 44 - H PHE 50 far 0 95 0 - 6.0-12.5 HB3 PHE 50 - H PHE 350 far 0 99 0 - 6.5-82.3 HB2 CYS 69 - H PHE 50 far 0 83 0 - 6.7-11.0 HD3 ARG 44 - H PHE 350 far 0 95 0 - 8.3-75.7 HB3 ASP 37 - H PHE 50 far 0 87 0 - 9.0-24.2 HB2 CYS 69 - H PHE 350 far 0 83 0 - 9.7-79.1 Violated in 1 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.61: HG2 GLN 91 + H PHE 50 OK 61 100 93 66 2.9-5.2 8296/779=64, 3310/777=5 QB ARG 66 - H PHE 50 far 2 71 3 - 5.7-12.2 HG LEU 87 - H PHE 50 far 0 65 0 - 7.8-11.3 HG2 GLN 91 - H PHE 350 far 0 100 0 - 8.0-79.3 HG3 PRO 112 - H PHE 350 far 0 93 0 - 9.2-73.8 QB ARG 66 - H PHE 350 far 0 71 0 - 9.9-54.8 Violated in 4 structures by 0.64 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 95 + H PHE 50 OK 97 100 98 99 2.9-5.8 278/4.5=61, 1714/772=54...(10) QG ARG 48 + H PHE 50 OK 89 100 100 89 4.4-5.5 4.2/141=63, 3.4/770=55...(4) QG ARG 48 - H PHE 350 far 5 100 5 - 5.5-61.1 QB ALA 43 - H PHE 50 far 2 99 3 - 2.9-9.3 QG ARG 66 - H PHE 50 far 2 68 3 - 4.0-11.8 QB ALA 95 - H PHE 350 far 0 100 0 - 6.0-49.0 QB ALA 43 - H PHE 350 far 0 99 0 - 7.8-45.7 HG LEU 45 - H PHE 350 far 0 100 0 - 7.9-73.7 HG LEU 45 - H PHE 50 far 0 100 0 - 8.3-11.3 QG ARG 66 - H PHE 350 far 0 68 0 - 9.0-55.4 Violated in 11 structures by 0.13 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + H PHE 50 OK 97 100 98 100 2.3-5.6 2509=83, 279/4.5=67...(6) QD1 LEU 68 - H PHE 350 far 2 100 3 - 5.1-51.2 Violated in 11 structures by 0.29 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.6-5.1 2014/772=57, 2011/775=56...(8) HG2 ARG 44 - H PHE 50 far 0 100 0 - 6.7-11.5 QD2 LEU 65 - H PHE 350 far 0 100 0 - 7.5-48.8 HG2 ARG 44 - H PHE 350 far 0 100 0 - 7.6-77.1 Violated in 13 structures by 0.16 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 7 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 2.7-4.2 4.5=92, 3.0/796=86...(7) HB2 PHE 50 - H HIS 351 far 2 100 3 - 4.6-82.9 HB2 PHE 47 - H HIS 351 far 2 89 3 - 5.8-78.2 HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.1-11.2 QD ARG 46 - H HIS 51 far 0 100 0 - 7.0-12.6 HD3 PRO 97 - H HIS 51 far 0 83 0 - 7.4-11.2 QD ARG 46 - H HIS 351 far 0 100 0 - 9.4-54.2 Violated in 1 structures by 0.01 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 99 2.4-3.9 2057=80, 1.8/784=75...(8) HB2 HIS 51 - H HIS 351 far 0 99 0 - 6.5-86.6 Violated in 2 structures by 0.02 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.93: HB3 HIS 51 + H HIS 51 OK 93 95 100 98 2.3-3.9 4.0=71, 1.8/782=71...(8) HB3 CYS 49 - H HIS 51 far 2 100 3 - 5.0-7.4 HB3 CYS 49 - H HIS 351 far 0 100 0 - 6.8-80.0 HB3 HIS 51 - H HIS 351 far 0 95 0 - 7.9-85.9 Violated in 7 structures by 0.05 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.5-4.2 4.5=100 HB3 PHE 50 - H HIS 351 far 0 99 0 - 6.3-82.6 HB2 CYS 69 - H HIS 51 far 0 83 0 - 8.2-12.6 HD3 ARG 44 - H HIS 51 far 0 95 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 1 out of 11 assignments used, quality = 0.31: HB2 GLN 64 + H HIS 51 OK 31 97 40 80 4.3-8.7 275/75=68, 264/76=36 QG GLU 54 - H HIS 351 far 17 98 18 - 2.2-58.9 QG GLU 54 - H HIS 51 far 5 98 5 - 4.6-12.6 HG2 PRO 40 - H HIS 51 far 0 99 0 - 7.7-21.4 HG2 PRO 58 - H HIS 351 far 0 96 0 - 7.9-72.6 HG2 PRO 58 - H HIS 51 far 0 96 0 - 7.9-14.4 HG3 GLU 67 - H HIS 51 far 0 85 0 - 8.6-13.1 HB VAL 119 - H HIS 351 far 0 100 0 - 8.9-70.7 HB2 PRO 38 - H HIS 51 far 0 99 0 - 9.6-25.3 HB2 GLN 64 - H HIS 351 far 0 97 0 - 9.6-84.5 HG2 PRO 97 - H HIS 51 far 0 97 0 - 10.0-12.7 Violated in 17 structures by 1.86 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 9 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 3.2-5.0 1718/3.0=90, 1722/75=80...(12) QB ALA 95 - H HIS 351 far 5 100 5 - 4.6-52.3 QB ALA 43 - H HIS 51 far 2 100 3 - 2.4-12.7 QG ARG 48 - H HIS 351 far 2 99 3 - 3.3-59.4 QG ARG 66 - H HIS 51 far 2 85 3 - 5.7-12.2 QG ARG 66 - H HIS 351 far 0 85 0 - 7.3-59.0 QG ARG 48 - H HIS 51 far 0 99 0 - 7.9-9.6 HG LEU 45 - H HIS 351 far 0 100 0 - 8.6-71.8 HG LEU 45 - H HIS 51 far 0 100 0 - 9.1-15.6 Violated in 1 structures by 0.03 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 7 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 2 100 3 - 4.6-10.7 HD2 PRO 58 - H TYR 352 far 2 100 3 - 4.9-75.9 HA TYR 52 - H TYR 352 far 0 100 0 - 7.0-83.8 HA ALA 63 - H TYR 352 far 0 100 0 - 8.2-80.5 HA GLU 114 - H TYR 352 far 0 98 0 - 8.3-73.2 HA GLN 64 - H TYR 52 far 0 73 0 - 9.3-13.0 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 17 assignments used, quality = 0.83: HD2 PRO 97 + H TYR 52 OK 83 100 85 97 4.3-8.3 3.0/794=62, 3426/149=59...(6) HA GLU 54 - H TYR 352 far 11 92 13 - 3.6-79.6 HD3 PRO 58 - H TYR 352 far 2 100 3 - 4.7-76.5 HD3 PRO 58 - H TYR 52 far 2 100 3 - 5.5-11.4 HD2 PRO 97 - H TYR 352 far 2 100 3 - 5.6-78.5 HA GLU 54 - H TYR 52 far 2 92 3 - 6.1-8.9 HA GLU 113 - H TYR 352 far 2 87 3 - 5.2-77.5 HA3 GLY 94 - H TYR 352 far 0 63 0 - 6.6-82.8 QA GLY 128 - H TYR 352 far 0 78 0 - 6.8-41.6 HA3 GLY 94 - H TYR 52 far 0 63 0 - 6.8-11.0 HD2 PRO 126 - H TYR 352 far 0 99 0 - 6.9-64.7 HD3 PRO 98 - H TYR 52 far 0 85 0 - 6.9-12.3 HD3 PRO 98 - H TYR 352 far 0 85 0 - 7.3-76.3 HA ARG 48 - H TYR 352 far 0 87 0 - 8.0-76.7 HA ARG 48 - H TYR 52 far 0 87 0 - 8.4-11.0 HD3 PRO 112 - H TYR 352 far 0 97 0 - 9.0-79.6 HD2 PRO 40 - H TYR 52 far 0 60 0 - 9.2-24.8 Violated in 19 structures by 0.86 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.94: HB2 HIS 51 + H TYR 52 OK 94 96 100 99 2.8-4.5 4.0=88, 3.0/151=70...(6) HB2 HIS 51 - H TYR 352 far 0 96 0 - 7.3-83.3 Violated in 14 structures by 0.27 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + H TYR 52 OK 100 100 100 100 2.1-2.5 3.2=100 QB TYR 52 - H TYR 352 far 2 100 3 - 4.3-62.6 HB2 ASP 120 - H TYR 352 far 0 85 0 - 6.8-72.1 HB2 ASP 120 - H TYR 52 far 0 85 0 - 7.9-19.9 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 7 assignments used, quality = 0.95: QB ALA 95 + H TYR 52 OK 95 100 95 100 1.4-4.7 1727=100, 1718/151=54...(13) QB ALA 95 - H TYR 352 far 5 100 5 - 2.4-52.5 QB ALA 43 - H TYR 52 far 0 100 0 - 5.3-15.5 QG ARG 48 - H TYR 352 far 0 99 0 - 5.5-56.5 QG ARG 66 - H TYR 352 far 0 85 0 - 8.3-61.2 QG ARG 66 - H TYR 52 far 0 85 0 - 8.6-13.0 QG ARG 48 - H TYR 52 far 0 99 0 - 8.8-11.5 Violated in 2 structures by 0.16 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 7 assignments used, quality = 0.36: HG LEU 96 + H TYR 52 OK 36 97 40 93 4.7-8.1 ~8179=55, ~1749=54...(4) HG2 GLN 91 - H TYR 52 poor 7 71 38 25 5.7-10.9 3310/1727=25 HG LEU 96 - H TYR 352 far 5 97 5 - 6.1-80.0 HG2 GLN 91 - H TYR 352 far 2 71 3 - 5.2-79.1 HB3 PRO 109 - H TYR 352 far 0 76 0 - 9.1-70.7 QB ARG 66 - H TYR 52 far 0 100 0 - 9.3-14.4 QB ARG 66 - H TYR 352 far 0 100 0 - 9.6-60.6 Violated in 20 structures by 1.99 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 1 out of 13 assignments used, quality = 0.25: HB3 PRO 97 + H TYR 52 OK 25 93 30 90 5.4-9.4 3.0/789=74, ~3382=42...(4) QB GLU 54 - H TYR 352 poor 20 100 20 - 3.2-60.1 QB GLU 54 - H TYR 52 far 7 100 8 - 4.7-9.0 HB3 PRO 97 - H TYR 352 far 2 93 3 - 6.6-76.9 QG PRO 38 - H TYR 52 far 0 71 0 - 7.3-25.1 HB3 GLU 60 - H TYR 52 far 0 90 0 - 7.4-12.6 QB GLU 99 - H TYR 352 far 0 71 0 - 7.6-53.1 HB2 GLU 113 - H TYR 352 far 0 100 0 - 8.2-78.4 HG LEU 68 - H TYR 52 far 0 85 0 - 8.5-13.8 HG LEU 93 - H TYR 52 far 0 73 0 - 8.5-12.5 HG LEU 93 - H TYR 352 far 0 73 0 - 8.6-79.6 HB3 GLU 60 - H TYR 352 far 0 90 0 - 9.1-80.8 QB GLU 99 - H TYR 52 far 0 71 0 - 9.7-12.6 Violated in 20 structures by 2.44 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 - H TYR 52 far 2 76 3 - 5.4-12.4 HG3 PRO 58 - H TYR 352 far 0 76 0 - 6.7-74.9 HG3 GLU 113 - H TYR 352 far 0 99 0 - 6.8-79.4 Violated in 20 structures by 4.99 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.95: HA PHE 50 + H HIS 51 OK 95 100 100 95 2.1-2.4 2029=71, 81/75=31...(10) HA GLN 64 - H HIS 51 far 0 73 0 - 6.6-10.8 HA PHE 50 - H HIS 351 far 0 100 0 - 6.8-83.4 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 2 assignments used, quality = 0.94: QE PHE 50 + H GLU 53 OK 94 100 95 98 2.8-7.0 262/4.0=72, 60/150=67...(5) QE PHE 50 - H GLU 353 far 5 100 5 - 4.4-62.7 Violated in 5 structures by 0.16 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.3-2.9 3.0=100 HA THR 56 - H GLU 53 poor 18 78 30 78 4.2-8.1 3.0/2120=35, 3.2/1775=22...(10) HA2 GLY 57 - H GLU 53 far 8 76 10 - 2.7-7.5 HA GLU 53 - H GLU 353 far 5 100 5 - 5.1-85.9 HA2 GLY 57 - H GLU 353 far 0 76 0 - 6.8-80.4 HA THR 56 - H GLU 353 far 0 78 0 - 6.9-83.6 HA GLU 60 - H GLU 53 far 0 99 0 - 7.1-9.0 HA3 GLY 39 - H GLU 53 far 0 83 0 - 7.8-28.4 HA GLU 60 - H GLU 353 far 0 99 0 - 8.6-82.6 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 9 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.3 2073=100, 41/150=35...(6) HA TYR 52 - H GLU 353 far 2 100 3 - 4.3-84.9 HD2 PRO 58 - H GLU 53 far 2 96 3 - 4.3-8.8 HA ALA 102 - H GLU 353 far 0 60 0 - 7.5-77.3 HD2 PRO 58 - H GLU 353 far 0 96 0 - 7.5-78.2 HA GLN 64 - H GLU 53 far 0 89 0 - 8.8-12.0 HA ALA 63 - H GLU 353 far 0 100 0 - 8.9-82.9 HA ALA 63 - H GLU 53 far 0 100 0 - 9.4-12.4 HA GLN 64 - H GLU 353 far 0 89 0 - 9.9-80.4 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.2-4.0 4.0=100 QB TYR 52 - H GLU 353 far 2 99 3 - 5.0-64.5 HB2 ASP 120 - H GLU 53 far 0 96 0 - 7.2-18.2 HB2 ASP 120 - H GLU 353 far 0 96 0 - 9.0-74.3 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.8-4.1 4.4=75, 96/3.0=56...(15) QG GLU 53 - H GLU 353 far 10 100 10 - 4.3-66.9 HB3 GLN 64 - H GLU 53 far 0 90 0 - 6.1-10.6 HB3 GLN 64 - H GLU 353 far 0 90 0 - 9.3-82.1 HB2 LEU 68 - H GLU 53 far 0 99 0 - 9.4-14.2 Violated in 1 structures by 0.01 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 9 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.1-4.0 3.8=100 HB3 GLN 101 - H GLU 353 far 0 78 0 - 5.9-79.8 HB2 LEU 65 - H GLU 53 far 0 68 0 - 5.9-12.4 HG LEU 93 - H GLU 353 far 0 73 0 - 6.5-81.6 HB2 GLU 53 - H GLU 353 far 0 100 0 - 6.5-87.5 HB3 PRO 98 - H GLU 353 far 0 90 0 - 7.2-79.0 QB ARG 123 - H GLU 53 far 0 100 0 - 8.8-15.3 QB ARG 123 - H GLU 353 far 0 100 0 - 8.8-51.8 HB2 LEU 65 - H GLU 353 far 0 68 0 - 9.8-81.5 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 7 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.1-3.9 3.8=100 HB3 GLU 53 - H GLU 353 far 0 97 0 - 6.3-86.4 QB ARG 48 - H GLU 353 far 0 87 0 - 6.7-54.4 HB ILE 100 - H GLU 53 far 0 93 0 - 6.8-13.4 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.4-18.8 HB ILE 100 - H GLU 353 far 0 93 0 - 8.4-79.0 HG2 ARG 123 - H GLU 353 far 0 81 0 - 9.1-71.6 Violated in 1 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 100 92 2.2-2.9 1.8/1494=65, 1496=52...(7) QB TYR 52 - H ASP 120 far 0 99 0 - 5.8-14.1 QB TYR 52 - H ASP 420 far 0 99 0 - 6.5-53.9 HB2 ASP 120 - H ASP 420 far 0 68 0 - 7.1-80.6 Violated in 1 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 12 assignments used, quality = 0.99: HB VAL 119 + H ASP 120 OK 99 100 100 99 2.2-3.5 3968=61, 2.1/806=54...(11) HG2 PRO 58 + H ASP 120 OK 41 96 75 57 1.8-16.6 1755/806=19, 3890/624=14...(7) HG2 PRO 58 - H ASP 420 far 12 96 13 - 2.3-78.5 HG2 PRO 97 - H ASP 120 far 2 97 3 - 4.8-18.1 HB VAL 119 - H ASP 420 far 0 100 0 - 6.0-77.8 QG GLU 54 - H ASP 420 far 0 98 0 - 6.1-57.9 HG3 GLU 114 - H ASP 420 far 0 100 0 - 6.4-72.3 HG2 PRO 97 - H ASP 420 far 0 97 0 - 6.5-78.1 QB GLN 107 - H ASP 420 far 0 68 0 - 6.9-57.7 QB GLN 107 - H ASP 120 far 0 68 0 - 7.2-11.3 QG GLU 54 - H ASP 120 far 0 98 0 - 7.9-16.9 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.4-11.7 Violated in 1 structures by 0.01 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.6-3.8 3981=82, 2.1/807=64...(13) QG2 VAL 119 - H ASP 420 far 5 100 5 - 3.4-48.1 Violated in 1 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.4-4.0 3970=94, 2.1/806=75...(11) QG1 VAL 119 - H ASP 420 far 7 100 8 - 4.9-46.8 QG2 VAL 88 - H ASP 120 far 0 81 0 - 8.8-19.1 Violated in 11 structures by 0.05 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.98: QB GLU 54 + H ALA 55 OK 98 100 100 98 2.5-3.6 4.0=79, 2.1/809=71...(6) QB GLU 54 - H ALA 355 far 10 100 10 - 2.2-66.5 HB3 PRO 97 - H ALA 55 far 4 81 5 - 5.0-13.3 HB3 PRO 98 - H ALA 355 far 2 71 3 - 4.1-84.0 HB3 PRO 97 - H ALA 355 far 0 81 0 - 5.3-84.0 HB3 GLU 60 - H ALA 55 far 0 98 0 - 5.6-9.6 HB3 GLU 60 - H ALA 355 far 0 98 0 - 6.6-88.1 HG LEU 93 - H ALA 355 far 0 89 0 - 6.8-82.4 HB2 ARG 103 - H ALA 355 far 0 87 0 - 9.6-79.7 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 13 assignments used, quality = 0.89: QG GLU 54 + H ALA 55 OK 89 92 100 97 1.9-4.2 2.1/808=66, 4.3=60...(7) QG GLU 54 - H ALA 355 far 7 92 8 - 3.4-67.5 HG2 PRO 97 - H ALA 55 far 2 100 3 - 4.9-11.3 QG GLU 125 - H ALA 55 far 0 71 0 - 5.5-20.1 HG2 PRO 97 - H ALA 355 far 0 100 0 - 5.6-83.1 HB2 GLN 64 - H ALA 355 far 0 100 0 - 7.0-78.9 HG2 PRO 58 - H ALA 355 far 0 87 0 - 7.8-82.3 HB VAL 119 - H ALA 55 far 0 98 0 - 7.8-16.9 HB2 GLN 64 - H ALA 55 far 0 100 0 - 8.0-14.3 HB VAL 119 - H ALA 355 far 0 98 0 - 8.0-80.4 HG2 PRO 58 - H ALA 55 far 0 87 0 - 8.6-10.7 QG GLU 125 - H ALA 355 far 0 71 0 - 9.4-54.3 HG2 PRO 40 - H ALA 55 far 0 96 0 - 9.9-30.6 Violated in 9 structures by 0.09 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.72: HB3 GLU 53 + H ALA 55 OK 72 73 100 98 2.1-4.6 ~1709=57, ~1710=47...(8) HB3 GLU 53 - H ALA 355 far 6 73 8 - 4.8-85.7 HG2 ARG 123 - H ALA 55 far 0 99 0 - 6.6-21.7 HG2 ARG 123 - H ALA 355 far 0 99 0 - 7.0-76.6 HB ILE 100 - H ALA 55 far 0 100 0 - 7.3-13.2 HB3 ARG 124 - H ALA 55 far 0 90 0 - 8.7-24.0 HG2 GLN 91 - H ALA 355 far 0 76 0 - 8.7-76.4 HB ILE 100 - H ALA 355 far 0 100 0 - 9.4-84.0 HG2 ARG 103 - H ALA 55 far 0 87 0 - 9.8-20.4 Violated in 1 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.4 2.9=100 QB ALA 55 - H ALA 355 far 5 100 5 - 3.6-58.6 QB ALA 102 - H ALA 355 far 2 95 3 - 3.3-50.5 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 6 assignments used, quality = 0.82: QG2 THR 56 + H ALA 55 OK 82 83 100 99 3.6-5.6 2114/3.0=67, 4.0/153=60...(10) QG2 THR 56 - H ALA 355 far 6 83 8 - 2.4-55.2 HB3 LEU 62 - H ALA 355 far 0 97 0 - 8.1-82.0 HG3 GLN 91 - H ALA 355 far 0 73 0 - 8.9-78.0 HB3 LEU 62 - H ALA 55 far 0 97 0 - 9.3-14.7 HG3 GLN 91 - H ALA 55 far 0 73 0 - 10.0-17.7 Violated in 15 structures by 0.28 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.7-4.7 2186=96, 3.6/153=75...(8) HA GLU 54 - H THR 356 far 10 100 10 - 3.8-86.2 HD3 PRO 98 - H THR 356 far 7 100 8 - 5.5-82.7 HD2 PRO 97 - H THR 56 far 7 87 8 - 5.9-11.1 HD3 PRO 58 - H THR 56 far 4 81 5 - 5.9-7.2 QA GLY 128 - H THR 56 far 2 100 3 - 6.4-27.6 HD3 PRO 58 - H THR 356 far 2 81 3 - 5.3-83.2 HD2 PRO 97 - H THR 356 far 0 87 0 - 6.6-85.0 HA ARG 48 - H THR 356 far 0 100 0 - 7.0-73.8 HD3 PRO 98 - H THR 56 far 0 100 0 - 7.9-16.6 HD2 PRO 126 - H THR 56 far 0 93 0 - 9.8-26.3 HD2 PRO 40 - H THR 56 far 0 98 0 - 9.9-30.4 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 1.6-4.7 2091=64, 2077/1707=62...(13) QG GLU 53 - H THR 356 far 7 100 8 - 5.1-65.3 HB3 GLN 64 - H THR 356 far 0 90 0 - 7.6-80.2 HB3 GLN 64 - H THR 56 far 0 90 0 - 7.6-11.9 QG GLU 90 - H THR 356 far 0 89 0 - 8.6-54.3 Violated in 4 structures by 0.06 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 2 out of 10 assignments used, quality = 0.95: HB2 GLU 53 + H THR 56 OK 92 95 98 100 1.7-4.7 2.5/814=71, 2096=67...(11) HB3 GLU 60 + H THR 56 OK 37 87 48 91 4.0-7.4 2233/818=51, 2102/4.1=31...(8) HB3 PRO 98 - H THR 356 far 2 100 3 - 5.3-83.3 HG LEU 93 - H THR 356 far 2 97 3 - 5.1-82.2 HB2 GLU 53 - H THR 356 far 2 95 3 - 5.6-87.1 HB3 GLU 60 - H THR 356 far 0 87 0 - 5.9-87.6 QB ARG 123 - H THR 56 far 0 95 0 - 6.8-17.7 QB ARG 123 - H THR 356 far 0 95 0 - 8.2-55.7 HB2 ARG 103 - H THR 356 far 0 98 0 - 9.6-79.0 HB3 PRO 126 - H THR 56 far 0 100 0 - 9.7-30.0 Violated in 2 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.0-4.5 2.5/814=83, 2094=83...(11) HB3 GLU 53 - H THR 356 far 5 100 5 - 4.8-85.5 QB ARG 48 - H THR 356 far 2 100 3 - 6.3-52.7 HB ILE 100 - H THR 56 far 0 65 0 - 7.8-14.2 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 3 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.4-3.0 1707=99, 2.9/153=49...(10) QB ALA 55 - H THR 356 far 5 99 5 - 2.6-58.1 QB ALA 102 - H THR 356 far 2 99 3 - 3.1-49.9 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 5 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.7-3.6 4.0=84, 111/3.0=70...(14) QG2 THR 56 - H THR 356 far 5 99 5 - 2.7-55.0 HB3 LEU 62 - H THR 356 far 0 71 0 - 7.6-81.9 HG3 GLN 91 - H THR 356 far 0 97 0 - 7.9-77.8 HB3 LEU 62 - H THR 56 far 0 71 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 3 out of 7 assignments used, quality = 0.99: HB THR 56 + H GLY 57 OK 89 97 100 92 3.1-4.4 110/3.6=45, 2.1/827=41...(12) HA ALA 55 + H GLY 57 OK 72 100 95 76 3.2-5.0 2.1/826=43, 2114/827=23...(6) HA THR 56 + H GLY 57 OK 57 65 100 88 2.9-3.5 3.6=62, 3.2/827=33...(9) HA ALA 55 - H GLY 357 far 2 100 3 - 4.4-87.6 HB THR 56 - H GLY 357 far 0 97 0 - 6.1-85.1 HA THR 56 - H GLY 357 far 0 65 0 - 6.2-87.4 HA LEU 122 - H GLY 357 far 0 57 0 - 9.5-72.6 Violated in 4 structures by 0.01 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 8 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 5 93 5 - 1.9-6.1 HA GLU 60 - H GLY 57 far 0 100 0 - 5.9-7.8 HA GLU 53 - H GLY 357 far 0 93 0 - 6.5-84.1 HA2 GLY 57 - H GLY 357 far 0 97 0 - 7.1-85.1 HA GLU 60 - H GLY 357 far 0 100 0 - 7.8-84.1 HA ALA 117 - H GLY 357 far 0 78 0 - 8.5-77.8 HA ALA 117 - H GLY 57 far 0 78 0 - 9.8-21.9 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 11 assignments used, quality = 0.99: HA GLU 54 + H GLY 57 OK 93 100 95 98 3.2-4.6 2185=49, 3.4/825=41...(12) HD3 PRO 58 + H GLY 57 OK 82 93 100 88 3.7-4.9 4.8=55, ~2147=39...(6) HD3 PRO 98 - H GLY 357 far 5 99 5 - 4.4-83.0 HD2 PRO 97 - H GLY 357 far 2 97 3 - 5.3-84.5 HA GLU 54 - H GLY 357 far 0 100 0 - 5.8-86.4 HD2 PRO 97 - H GLY 57 far 0 97 0 - 6.0-10.6 HD3 PRO 58 - H GLY 357 far 0 93 0 - 6.5-83.5 HA ARG 48 - H GLY 357 far 0 100 0 - 7.7-71.9 QA GLY 128 - H GLY 57 far 0 98 0 - 7.7-27.4 HD3 PRO 98 - H GLY 57 far 0 99 0 - 8.4-15.4 HD2 PRO 126 - H GLY 57 far 0 99 0 - 9.7-25.9 Violated in 4 structures by 0.02 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 3 out of 13 assignments used, quality = 0.93: QB GLU 54 + H GLY 57 OK 78 87 95 94 4.5-5.4 2.1/825=63, 2.5/2185=55...(6) HB3 GLU 60 + H GLY 57 OK 51 100 53 97 3.1-6.7 2233/827=57, 3.0/824=54...(8) HB2 GLU 53 + H GLY 57 OK 40 68 65 90 2.5-6.6 2.5/823=35, 2582/827=31...(8) QB GLU 54 - H GLY 357 far 7 87 8 - 4.4-66.1 HG LEU 93 - H GLY 357 far 5 100 5 - 3.8-80.2 HB3 PRO 98 - H GLY 357 far 2 97 3 - 4.8-83.7 QB ARG 123 - H GLY 57 far 0 68 0 - 6.1-17.0 HB2 GLU 53 - H GLY 357 far 0 68 0 - 6.2-85.2 QB ARG 123 - H GLY 357 far 0 68 0 - 6.2-56.0 HB3 GLU 60 - H GLY 357 far 0 100 0 - 7.5-86.0 HB2 ARG 103 - H GLY 357 far 0 100 0 - 8.0-79.5 HB2 ARG 103 - H GLY 57 far 0 100 0 - 9.7-16.6 HB3 PRO 126 - H GLY 57 far 0 87 0 - 9.8-29.6 Violated in 4 structures by 0.02 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 7 assignments used, quality = 0.79: HB2 GLU 60 + H GLY 57 OK 56 87 70 92 3.4-6.7 3.0/824=50, 2236/827=46...(7) QG GLU 53 + H GLY 57 OK 53 98 55 98 2.1-6.2 1710/826=58, 2078/827=51...(10) QG GLU 53 - H GLY 357 far 2 98 3 - 5.0-63.5 HB2 GLU 60 - H GLY 357 far 0 87 0 - 7.2-85.8 QG GLU 90 - H GLY 357 far 0 100 0 - 8.4-52.6 HB3 GLN 64 - H GLY 57 far 0 100 0 - 8.6-12.0 HB3 GLN 64 - H GLY 357 far 0 100 0 - 8.9-78.3 Violated in 16 structures by 0.41 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.95: HG3 GLU 60 + H GLY 57 OK 95 99 98 98 2.7-5.0 2229/827=67, 2105/4.4=55...(7) HG2 GLN 101 - H GLY 357 far 5 95 5 - 5.9-84.2 QG GLU 99 - H GLY 357 far 2 76 3 - 6.0-60.6 QG GLU 99 - H GLY 57 far 0 76 0 - 6.3-14.7 HG3 GLU 60 - H GLY 357 far 0 99 0 - 7.3-84.6 Violated in 3 structures by 0.13 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 12 assignments used, quality = 0.66: QG GLU 54 + H GLY 57 OK 66 78 95 88 4.3-6.0 3.4/2185=58, 2.1/822=39...(4) HG2 PRO 97 - H GLY 57 far 12 100 13 - 5.0-11.8 QG GLU 54 - H GLY 357 far 6 78 8 - 5.6-65.7 HG2 PRO 97 - H GLY 357 far 2 100 3 - 6.1-82.8 HG2 PRO 58 - H GLY 57 far 2 71 3 - 6.0-7.1 HB VAL 119 - H GLY 57 far 0 90 0 - 6.4-17.1 QG GLU 125 - H GLY 57 far 0 87 0 - 6.8-20.2 HG2 PRO 58 - H GLY 357 far 0 71 0 - 7.0-82.0 HB VAL 119 - H GLY 357 far 0 90 0 - 7.2-80.1 HB2 GLN 64 - H GLY 57 far 0 100 0 - 8.8-12.6 HB2 PRO 126 - H GLY 57 far 0 68 0 - 8.8-28.9 HB2 GLN 64 - H GLY 357 far 0 100 0 - 9.0-76.9 Violated in 16 structures by 0.47 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 55 + H GLY 57 OK 97 99 100 98 3.5-4.6 8151=54, 2106/3.6=44...(10) QB ALA 102 - H GLY 357 far 5 99 5 - 1.9-50.3 QB ALA 55 - H GLY 357 far 5 99 5 - 1.9-57.6 Violated in 20 structures by 0.50 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.9-4.5 4.3=77, 111/3.6=63...(16) QG2 THR 56 - H GLY 357 far 5 99 5 - 4.5-53.4 HB3 LEU 62 - H GLY 57 far 0 71 0 - 7.4-11.8 HG3 GLN 91 - H GLY 357 far 0 97 0 - 7.7-75.9 HB3 LEU 62 - H GLY 357 far 0 71 0 - 7.9-80.0 Violated in 6 structures by 0.13 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-4.1 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.7-26.6 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 6.2-75.0 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 6.4-48.3 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 9.4-14.4 HG2 GLN 59 - HE22 GLN 359 far 0 85 0 - 10.0-83.1 Violated in 17 structures by 0.26 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.81: HG2 GLN 59 + HE21 GLN 59 OK 81 85 100 96 2.1-3.7 3.5=89, 2206/850=28...(5) QB GLU 90 - HE21 GLN 359 far 0 96 0 - 6.4-47.6 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.4-25.4 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 7.2-74.1 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 9.9-13.8 Violated in 8 structures by 0.08 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.6-2.9 3.0=100 HA2 GLY 57 - H GLU 60 poor 20 76 53 50 3.6-5.3 3.0/398=24, 3.7/859=23...(4) HA THR 56 - H GLU 60 poor 18 78 23 - 4.2-6.4 HA THR 56 - H GLU 360 far 2 78 3 - 3.6-86.1 HA GLU 53 - H GLU 60 far 0 100 0 - 6.0-10.0 HA ALA 117 - H GLU 360 far 0 97 0 - 6.9-76.6 HA GLU 60 - H GLU 360 far 0 99 0 - 7.1-82.9 HA ALA 117 - H GLU 60 far 0 97 0 - 7.6-20.5 HA2 GLY 57 - H GLU 360 far 0 76 0 - 7.9-83.8 HA GLU 53 - H GLU 360 far 0 100 0 - 9.0-82.6 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 2 out of 10 assignments used, quality = 0.97: HA2 GLY 57 + H GLN 59 OK 85 89 100 96 3.3-4.8 1.8/170=64, 2147/832=56...(7) HA GLU 60 + H GLN 59 OK 78 100 98 80 4.4-5.5 3.6/162=51, ~2212=27...(6) HA ALA 117 - H GLN 359 far 5 90 5 - 4.6-77.3 HA ALA 117 - H GLN 59 far 5 90 5 - 5.3-19.1 HA THR 56 - H GLN 359 far 2 63 3 - 3.4-84.1 HA THR 56 - H GLN 59 far 2 63 3 - 5.5-8.0 HA GLU 60 - H GLN 359 far 0 100 0 - 6.4-81.0 HA GLU 53 - H GLN 59 far 0 99 0 - 6.7-11.0 HA2 GLY 57 - H GLN 359 far 0 89 0 - 8.3-84.4 HA GLU 53 - H GLN 359 far 0 99 0 - 9.2-80.6 Violated in 9 structures by 0.16 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 10 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 99 2.6-4.0 2.3/836=75, 1.8/834=66...(11) HA TYR 52 - H GLN 59 far 2 100 3 - 3.8-9.0 HA ALA 63 - H GLN 359 far 0 100 0 - 6.5-75.9 HA ALA 63 - H GLN 59 far 0 100 0 - 6.6-9.2 HA GLU 114 - H GLN 359 far 0 98 0 - 7.1-80.0 HA GLU 114 - H GLN 59 far 0 98 0 - 7.7-25.4 HA TYR 52 - H GLN 359 far 0 100 0 - 8.4-77.7 HD2 PRO 58 - H GLN 359 far 0 100 0 - 9.8-82.3 HA GLN 64 - H GLN 359 far 0 73 0 - 9.8-73.4 HA GLN 64 - H GLN 59 far 0 73 0 - 9.9-11.8 Violated in 13 structures by 0.05 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 15 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.9 2.9=100 QA GLY 106 - H GLN 359 far 2 99 3 - 4.5-59.7 HA PRO 112 - H GLN 59 far 2 83 3 - 4.8-22.3 HA LEU 89 - H GLN 359 far 0 73 0 - 5.6-74.0 HA ALA 115 - H GLN 59 far 0 76 0 - 6.1-22.4 QA GLY 121 - H GLN 59 far 0 89 0 - 6.3-18.7 HA GLN 91 - H GLN 359 far 0 97 0 - 6.5-71.3 HA PRO 112 - H GLN 359 far 0 83 0 - 6.8-76.8 QA GLY 127 - H GLN 59 far 0 99 0 - 6.8-26.4 HA GLN 59 - H GLN 359 far 0 100 0 - 7.5-81.3 HA GLN 91 - H GLN 59 far 0 97 0 - 7.6-15.2 HA GLN 105 - H GLN 359 far 0 93 0 - 7.6-78.9 HA ALA 115 - H GLN 359 far 0 76 0 - 7.9-78.9 QA GLY 121 - H GLN 359 far 0 89 0 - 8.1-54.0 HA LEU 89 - H GLN 59 far 0 73 0 - 9.9-14.4 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 17 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-3.9 2.3/836=83, 1.8/832=82...(15) HA GLU 113 - H GLN 359 far 4 87 5 - 5.3-79.4 HA3 GLY 94 - H GLN 359 far 3 63 5 - 4.1-74.3 HD3 PRO 112 - H GLN 59 far 2 97 3 - 5.5-25.1 HA GLU 113 - H GLN 59 far 2 87 3 - 5.4-24.1 HD2 PRO 97 - H GLN 59 far 0 100 0 - 6.3-12.1 HD3 PRO 98 - H GLN 359 far 0 85 0 - 6.7-82.4 HA2 GLY 110 - H GLN 59 far 0 100 0 - 6.9-28.5 HA GLU 54 - H GLN 59 far 0 92 0 - 7.0-9.4 HA3 GLY 94 - H GLN 59 far 0 63 0 - 8.0-16.7 HA VAL 104 - H GLN 359 far 0 85 0 - 8.4-81.0 QA GLY 128 - H GLN 59 far 0 78 0 - 8.6-26.3 HD2 PRO 97 - H GLN 359 far 0 100 0 - 8.8-81.1 HA ARG 48 - H GLN 59 far 0 87 0 - 9.0-19.0 HA GLU 54 - H GLN 359 far 0 92 0 - 9.3-83.5 HA VAL 104 - H GLN 59 far 0 85 0 - 9.8-18.3 HD3 PRO 112 - H GLN 359 far 0 97 0 - 9.9-73.6 Violated in 1 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.86: HG2 GLN 59 + H GLN 59 OK 86 87 100 99 1.7-3.9 2.5/837=70, 1.8/2219=50...(11) HG2 GLU 113 - H GLN 59 far 0 85 0 - 5.6-25.3 QB GLU 90 - H GLN 359 far 0 95 0 - 6.3-50.3 HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.0-77.1 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.6-11.3 HG3 GLN 64 - H GLN 359 far 0 100 0 - 9.9-74.7 Violated in 8 structures by 0.09 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.55: HG2 PRO 58 + H GLN 59 OK 55 60 100 91 1.8-4.5 2.3/832=54, 2.3/834=48...(9) HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.3-26.7 HG2 PRO 58 - H GLN 359 far 0 60 0 - 8.0-81.5 HG3 GLU 113 - H GLN 359 far 0 99 0 - 8.5-76.4 Violated in 9 structures by 0.16 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 20 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 99 2.1-3.0 3.3=75, 2.5/835=45...(16) HB2 GLU 60 - H GLN 59 far 2 100 3 - 3.7-6.4 HG2 PRO 109 - H GLN 59 far 2 89 3 - 4.4-23.8 HB2 GLU 60 - H GLN 359 far 0 100 0 - 4.9-82.6 QG GLU 90 - H GLN 359 far 0 89 0 - 5.7-49.6 QB GLN 105 - H GLN 359 far 0 63 0 - 6.3-60.9 HG3 PRO 98 - H GLN 359 far 0 81 0 - 6.6-80.9 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.2-22.9 HG3 PRO 97 - H GLN 359 far 0 76 0 - 7.3-82.4 QB GLU 114 - H GLN 59 far 0 98 0 - 7.4-23.5 HB2 PRO 112 - H GLN 359 far 0 71 0 - 7.7-76.3 HG3 PRO 97 - H GLN 59 far 0 76 0 - 7.7-14.1 QB GLU 114 - H GLN 359 far 0 98 0 - 8.2-59.9 HB2 LEU 118 - H GLN 359 far 0 100 0 - 8.3-74.6 QB GLN 59 - H GLN 359 far 0 95 0 - 8.6-62.3 HB3 GLN 64 - H GLN 59 far 0 87 0 - 8.8-11.8 HB3 GLN 64 - H GLN 359 far 0 87 0 - 9.1-75.0 HG2 PRO 109 - H GLN 359 far 0 89 0 - 9.9-78.8 QB GLU 67 - H GLN 359 far 0 100 0 - 9.9-53.1 HB2 LEU 118 - H GLN 59 far 0 100 0 - 9.9-21.0 Violated in 1 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 11 assignments used, quality = 0.87: HB2 LEU 62 + H GLN 59 OK 87 100 88 100 4.2-8.5 3.0/839=66, 3.1/8308=66...(16) HB2 LEU 62 - H GLN 359 far 5 100 5 - 4.4-78.3 HG3 PRO 109 - H GLN 59 far 2 100 3 - 4.0-22.7 HG LEU 89 - H GLN 359 far 0 78 0 - 7.3-72.6 HG3 ARG 103 - H GLN 359 far 0 97 0 - 7.5-76.8 HG3 ARG 123 - H GLN 59 far 0 100 0 - 7.6-17.0 HB2 ARG 108 - H GLN 59 far 0 97 0 - 8.5-26.3 HG3 ARG 123 - H GLN 359 far 0 100 0 - 8.6-76.3 QB ARG 48 - H GLN 59 far 0 60 0 - 9.2-18.2 HG3 ARG 103 - H GLN 59 far 0 97 0 - 9.6-17.6 QB ARG 48 - H GLN 359 far 0 60 0 - 9.9-47.9 Violated in 13 structures by 0.69 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.67: HG LEU 62 + H GLN 59 OK 67 99 68 100 4.2-7.3 2.1/8308=77, 3.0/838=67...(19) QB ALA 115 - H GLN 59 far 7 99 8 - 3.5-17.5 HG LEU 62 - H GLN 359 far 2 99 3 - 5.3-78.7 QB ALA 115 - H GLN 359 far 2 99 3 - 6.3-49.1 Violated in 15 structures by 1.18 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.80: QB ALA 116 + H GLN 59 OK 80 99 80 100 2.1-17.4 8137/837=62, 2138/3.9=53...(19) QB ALA 116 - H GLN 359 poor 20 99 20 - 1.7-51.4 Violated in 4 structures by 1.48 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.81: QG2 VAL 119 + H GLN 59 OK 81 99 83 100 3.3-13.8 2140/3.9=71, 2131/3.9=70...(9) QG2 VAL 119 - H GLN 359 far 17 99 18 - 4.4-49.7 HG LEU 65 - H GLN 59 far 0 100 0 - 8.3-11.5 Violated in 7 structures by 1.14 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + H GLN 59 OK 93 98 95 100 3.0-7.6 2196/2.9=88, 2.1/839=84...(23) QD1 LEU 62 - H GLN 359 far 7 98 8 - 4.8-49.7 Violated in 1 structures by 0.20 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 2 out of 12 assignments used, quality = 0.74: HD3 PRO 58 + HE21 GLN 59 OK 61 65 95 99 1.9-5.0 1.8/846=61, 3.0/848=43...(15) HA GLU 113 + HE21 GLN 59 OK 31 97 35 92 4.5-24.1 3842/850=67, 3837/852=44...(6) HA GLU 113 - HE21 GLN 359 far 10 97 10 - 5.0-76.4 HA3 GLY 94 - HE21 GLN 359 far 2 100 3 - 5.6-71.3 HD3 PRO 112 - HE21 GLN 59 far 2 87 3 - 5.2-25.0 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 6.2-73.0 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.6-10.4 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 7.1-79.7 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 7.5-70.6 HA3 GLY 94 - HE21 GLN 59 far 0 100 0 - 7.7-18.4 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 8.9-16.9 HA ARG 66 - HE21 GLN 359 far 0 96 0 - 9.5-68.3 Violated in 8 structures by 0.13 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 13 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...(12) HA ALA 116 + HE21 GLN 59 OK 64 81 80 99 2.5-19.9 2.1/850=86, ~856=59...(12) HA ALA 116 - HE21 GLN 359 poor 16 81 20 - 3.1-79.3 QA GLY 106 - HE21 GLN 359 far 2 99 3 - 4.5-59.2 HA ALA 115 - HE21 GLN 59 far 2 98 3 - 3.4-21.7 HA LEU 89 - HE21 GLN 359 far 2 97 3 - 4.7-71.0 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 6.2-78.0 QA GLY 127 - HE21 GLN 59 far 0 78 0 - 6.6-25.7 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 7.1-75.9 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 7.3-68.3 HA GLN 91 - HE21 GLN 59 far 0 73 0 - 7.8-17.7 HA GLN 59 - HE21 GLN 359 far 0 97 0 - 8.6-78.3 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 9.7-14.4 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 8 assignments used, quality = 0.89: HA2 GLY 57 + HE21 GLN 59 OK 70 97 83 87 3.9-7.6 3.7/846=59, 3.7/843=45...(5) HA ALA 117 + HE21 GLN 59 OK 64 78 83 99 2.1-19.3 2.1/849=88, 1624/850=72...(5) HA ALA 117 - HE21 GLN 359 far 12 78 15 - 1.8-77.5 HA GLU 60 - HE21 GLN 59 poor 10 100 28 35 5.3-8.0 134/3.9=21, 831/163=18 HA LEU 118 - HE21 GLN 359 far 2 65 3 - 5.7-74.6 HA LEU 118 - HE21 GLN 59 far 2 65 3 - 6.4-21.1 HA GLU 60 - HE21 GLN 359 far 0 100 0 - 6.7-77.9 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 8.4-13.9 Violated in 4 structures by 0.26 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 10 assignments used, quality = 0.99: HD2 PRO 58 + HE21 GLN 59 OK 99 100 100 100 3.2-5.5 ~2162=62, 1.8/843=61...(14) HA GLU 114 - HE21 GLN 59 far 10 98 10 - 5.2-25.6 HA GLU 114 - HE21 GLN 359 far 5 98 5 - 4.6-77.9 HA TYR 52 - HE21 GLN 59 far 2 100 3 - 4.1-11.9 HA ALA 63 - HE21 GLN 359 far 2 100 3 - 5.6-72.9 HA ALA 63 - HE21 GLN 59 far 2 100 3 - 6.2-11.8 HA TYR 52 - HE21 GLN 359 far 0 100 0 - 9.2-74.7 HA GLU 85 - HE21 GLN 359 far 0 76 0 - 9.6-68.9 HD2 PRO 58 - HE21 GLN 359 far 0 100 0 - 9.7-81.1 HA GLN 64 - HE21 GLN 359 far 0 73 0 - 9.8-70.3 Violated in 8 structures by 0.08 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - HE21 GLN 59 far 2 83 3 - 3.3-11.3 QB TYR 52 - HE21 GLN 359 far 0 83 0 - 7.2-55.9 Violated in 20 structures by 4.11 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 18 assignments used, quality = 0.97: HB3 PRO 58 + HE21 GLN 59 OK 93 99 95 98 1.8-5.1 2138/850=52, 3.0/846=39...(15) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.6-4.1 3.9=100 HG2 PRO 109 - HE21 GLN 59 far 2 73 3 - 3.3-23.1 HB2 GLN 101 - HE21 GLN 359 far 2 71 3 - 4.9-76.1 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 5.4-58.3 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 5.6-78.5 HG3 PRO 98 - HE21 GLN 359 far 0 83 0 - 6.0-81.1 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 6.2-73.3 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 7.0-23.0 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 7.3-15.6 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 7.3-80.5 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 7.4-76.2 HB3 PRO 58 - HE21 GLN 359 far 0 99 0 - 7.6-78.8 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 8.6-17.6 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 9.0-17.3 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 9.0-22.8 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 9.3-22.7 QB GLN 59 - HE21 GLN 359 far 0 63 0 - 9.6-60.6 Violated in 1 structures by 0.01 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.63: QB ALA 117 + HE21 GLN 59 OK 63 95 78 86 3.2-17.8 4.4/850=55, ~868=47...(4) QB ALA 117 - HE21 GLN 359 far 12 95 13 - 3.1-47.2 QB ALA 63 - HE21 GLN 59 far 5 93 5 - 5.4-9.5 HB2 LEU 96 - HE21 GLN 59 far 2 98 3 - 5.4-14.4 QB ALA 63 - HE21 GLN 359 far 2 93 3 - 4.8-45.3 HB2 LEU 96 - HE21 GLN 359 far 0 98 0 - 7.5-76.5 QG ARG 108 - HE21 GLN 359 far 0 99 0 - 7.5-57.0 QG ARG 108 - HE21 GLN 59 far 0 99 0 - 7.7-22.8 Violated in 15 structures by 2.22 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.79: QB ALA 116 + HE21 GLN 59 OK 79 99 80 100 1.7-17.8 856/1.7=71, 1658=68...(19) QB ALA 116 - HE21 GLN 359 poor 20 99 20 - 1.7-48.9 QG2 THR 56 - HE21 GLN 59 far 2 63 3 - 4.9-9.8 QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 6.8-48.1 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 9.6-69.5 Violated in 4 structures by 1.48 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 118 - HE21 GLN 59 far 7 95 8 - 5.1-18.6 QG2 ILE 100 - HE21 GLN 59 far 5 100 5 - 5.3-14.3 QD2 LEU 118 - HE21 GLN 359 far 5 95 5 - 5.6-47.1 QD1 ILE 100 - HE21 GLN 59 far 4 78 5 - 5.6-12.3 QG2 ILE 100 - HE21 GLN 359 far 2 100 3 - 5.2-49.1 QG1 VAL 88 - HE21 GLN 359 far 2 100 3 - 6.3-43.3 HB3 LEU 96 - HE21 GLN 59 far 2 87 3 - 4.6-13.7 HB3 LEU 96 - HE21 GLN 359 far 2 87 3 - 6.2-75.0 QD1 ILE 100 - HE21 GLN 359 far 2 78 3 - 4.9-50.3 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 6.9-10.8 Violated in 19 structures by 0.87 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 62 + HE21 GLN 59 OK 86 90 95 100 2.9-8.3 1619/850=83, 857/1.7=74...(13) QD1 LEU 62 - HE21 GLN 359 far 9 90 10 - 2.9-47.2 Violated in 1 structures by 0.32 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.72: QD2 LEU 62 + HE21 GLN 59 OK 72 99 73 100 4.6-8.7 1618/850=83, 2.1/852=82...(11) QD2 LEU 62 - HE21 GLN 359 far 7 99 8 - 4.4-45.0 Violated in 19 structures by 1.33 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 22 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.6-4.4 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 72 81 90 100 3.3-6.0 2138/856=51, 3.9/164=47...(16) QB GLU 114 - HE22 GLN 359 far 4 87 5 - 4.9-58.0 QB GLU 114 - HE22 GLN 59 far 4 87 5 - 5.1-23.6 QB GLN 105 - HE22 GLN 359 far 2 100 3 - 4.6-58.9 HB2 PRO 112 - HE22 GLN 59 far 2 100 3 - 5.7-24.2 HG2 PRO 109 - HE22 GLN 59 far 2 97 3 - 4.7-23.9 HB2 GLU 60 - HE22 GLN 59 far 1 57 3 - 4.5-9.7 HB2 GLU 60 - HE22 GLN 359 far 1 57 3 - 5.8-80.4 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 6.0-77.0 HB3 PRO 58 - HE22 GLN 359 far 0 81 0 - 6.4-79.6 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.2-74.1 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 7.2-16.3 HG3 PRO 98 - HE22 GLN 359 far 0 99 0 - 7.2-82.5 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.4-22.0 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 7.5-76.2 QG PRO 126 - HE22 GLN 59 far 0 63 0 - 8.0-22.7 QB GLU 85 - HE22 GLN 359 far 0 65 0 - 8.6-50.0 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 8.6-81.2 QB GLN 59 - HE22 GLN 359 far 0 93 0 - 8.9-61.4 QB GLN 105 - HE22 GLN 59 far 0 100 0 - 9.6-18.6 QB GLU 67 - HE22 GLN 59 far 0 68 0 - 9.8-14.8 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 4 assignments used, quality = 0.49: QB ALA 117 + HE22 GLN 59 OK 49 63 85 93 2.8-18.7 2.1/868=70, 4.4/856=59...(5) QB ALA 117 - HE22 GLN 359 far 9 63 15 - 2.4-48.3 HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 7.3-77.0 HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.3-20.4 Violated in 8 structures by 1.85 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.79: QB ALA 116 + HE22 GLN 59 OK 79 99 80 100 1.7-19.0 850/1.7=77, 1622/3.5=53...(19) QB ALA 116 - HE22 GLN 359 far 17 99 18 - 1.6-49.7 QG2 THR 56 - HE22 GLN 59 far 2 63 3 - 4.7-10.8 QG2 THR 56 - HE22 GLN 359 far 0 63 0 - 7.2-48.8 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 9.9-70.3 Violated in 4 structures by 1.55 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 62 + HE22 GLN 59 OK 95 100 95 100 3.4-7.4 1619/856=79, 852/1.7=67...(14) QD1 LEU 62 - HE22 GLN 359 far 7 100 8 - 3.8-47.9 Violated in 3 structures by 0.38 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 13 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.3-3.6 3.6=100 HA PHE 92 - H GLU 60 far 2 68 3 - 3.7-11.6 QA GLY 106 - H GLU 360 far 0 92 0 - 5.5-58.9 HA GLN 91 - H GLU 360 far 0 100 0 - 5.7-73.1 HA GLN 59 - H GLU 360 far 0 97 0 - 6.3-82.7 HA PRO 112 - H GLU 60 far 0 95 0 - 6.8-24.1 QA GLY 127 - H GLU 60 far 0 100 0 - 7.1-28.1 HA GLN 91 - H GLU 60 far 0 100 0 - 7.7-15.9 HA PHE 92 - H GLU 360 far 0 68 0 - 7.8-77.4 QA GLY 121 - H GLU 60 far 0 97 0 - 8.1-19.5 HA PRO 112 - H GLU 360 far 0 95 0 - 8.3-78.7 HB3 SER 111 - H GLU 60 far 0 65 0 - 8.6-28.7 HA GLN 105 - H GLU 360 far 0 99 0 - 9.3-80.6 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 14 assignments used, quality = 0.89: HD3 PRO 58 + H GLU 60 OK 89 99 100 91 3.8-5.7 834/4.7=59, 4.8/398=48...(6) HA GLU 113 - H GLU 360 far 4 71 5 - 5.8-81.2 HD3 PRO 112 - H GLU 60 far 2 89 3 - 6.0-26.8 HA GLU 113 - H GLU 60 far 0 71 0 - 6.5-25.3 HD2 PRO 97 - H GLU 60 far 0 100 0 - 7.0-13.0 HA GLU 54 - H GLU 60 far 0 99 0 - 7.5-9.7 QA GLY 128 - H GLU 60 far 0 92 0 - 7.7-26.3 HD3 PRO 98 - H GLU 360 far 0 96 0 - 7.8-81.6 HA2 GLY 110 - H GLU 60 far 0 100 0 - 8.3-30.7 HA ARG 48 - H GLU 360 far 0 97 0 - 8.4-70.3 HA GLU 54 - H GLU 360 far 0 99 0 - 8.5-85.0 HD3 PRO 58 - H GLU 360 far 0 99 0 - 8.7-82.2 HA ARG 48 - H GLU 60 far 0 97 0 - 9.5-17.9 HD2 PRO 97 - H GLU 360 far 0 100 0 - 9.6-83.0 Violated in 7 structures by 0.23 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 11 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 99 1.4-4.4 3.0/862=61, 1.8/2239=57...(14) HG3 GLU 60 + H GLU 60 OK 62 63 100 99 1.6-4.6 3.0/862=61, 1.8/2245=58...(14) HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.0-6.5 HB2 PRO 58 - H GLU 360 far 0 97 0 - 6.0-82.0 HG2 GLN 101 - H GLU 360 far 0 99 0 - 6.1-82.6 QG GLN 105 - H GLU 360 far 0 87 0 - 6.5-60.5 HG3 GLU 60 - H GLU 360 far 0 63 0 - 7.0-83.3 HG2 GLU 60 - H GLU 360 far 0 73 0 - 7.9-82.4 HG2 GLN 101 - H GLU 60 far 0 99 0 - 8.2-17.2 HB2 PRO 98 - H GLU 360 far 0 89 0 - 8.4-80.6 HG2 GLU 67 - H GLU 60 far 0 99 0 - 9.9-13.5 Violated in 9 structures by 0.15 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 19 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 96 98 100 98 2.1-3.5 1.8/862=62, 2250=53...(15) QB GLN 59 + H GLU 60 OK 88 99 100 89 1.9-3.5 2212=58, 2.5/2220=28...(8) QG GLU 90 - H GLU 360 far 2 76 3 - 3.9-51.2 HB2 GLU 60 - H GLU 360 far 0 98 0 - 5.8-84.5 HB3 GLN 64 - H GLU 60 far 0 73 0 - 6.4-9.8 QB GLN 105 - H GLU 360 far 0 78 0 - 6.9-62.3 HG2 PRO 109 - H GLU 60 far 0 97 0 - 7.1-25.6 QB GLN 59 - H GLU 360 far 0 99 0 - 7.5-61.8 HB2 PRO 112 - H GLU 60 far 0 85 0 - 7.9-24.5 HB2 PRO 112 - H GLU 360 far 0 85 0 - 8.1-78.2 HB3 GLN 64 - H GLU 360 far 0 73 0 - 8.5-77.0 HG3 PRO 98 - H GLU 360 far 0 92 0 - 8.9-80.2 HG3 PRO 97 - H GLU 60 far 0 89 0 - 9.2-15.5 QB GLU 114 - H GLU 60 far 0 100 0 - 9.3-25.1 QB GLU 67 - H GLU 60 far 0 100 0 - 9.4-11.7 HG3 PRO 97 - H GLU 360 far 0 89 0 - 9.4-81.7 QB GLU 67 - H GLU 360 far 0 100 0 - 9.8-54.8 QB GLU 114 - H GLU 360 far 0 100 0 - 9.8-59.3 QB GLU 85 - H GLU 360 far 0 99 0 - 9.8-53.5 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 15 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.1-3.5 2251=71, 1.8/2250=47...(16) HG LEU 93 - H GLU 360 far 5 100 5 - 2.0-78.7 HB2 GLU 53 - H GLU 60 far 2 83 3 - 4.5-10.5 HB3 GLU 60 - H GLU 360 far 0 97 0 - 5.1-84.8 QB GLU 54 - H GLU 360 far 0 73 0 - 6.1-64.8 HB2 GLU 113 - H GLU 60 far 0 76 0 - 7.6-28.2 HB2 GLU 53 - H GLU 360 far 0 83 0 - 7.7-83.7 HG LEU 93 - H GLU 60 far 0 100 0 - 7.9-16.9 HB2 GLU 113 - H GLU 360 far 0 76 0 - 7.9-79.9 QB ARG 123 - H GLU 360 far 0 83 0 - 8.3-54.7 QB ARG 123 - H GLU 60 far 0 83 0 - 8.3-17.6 QB GLU 54 - H GLU 60 far 0 73 0 - 8.4-10.1 HB VAL 104 - H GLU 60 far 0 63 0 - 8.6-18.9 HB2 PRO 109 - H GLU 60 far 0 100 0 - 8.7-26.8 HB3 PRO 98 - H GLU 360 far 0 100 0 - 9.3-82.3 Violated in 8 structures by 0.14 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 63 + H GLU 60 OK 94 99 98 98 3.8-5.3 2225/3.0=84, 2234/862=61...(6) QB ALA 63 - H GLU 360 far 2 99 3 - 4.2-49.5 HB2 LEU 96 - H GLU 60 far 0 96 0 - 6.7-13.9 HG12 ILE 100 - H GLU 360 far 0 81 0 - 8.2-81.8 HG12 ILE 100 - H GLU 60 far 0 81 0 - 8.4-14.0 HB2 LEU 96 - H GLU 360 far 0 96 0 - 8.5-81.3 HB3 LEU 122 - H GLU 60 far 0 95 0 - 9.4-19.6 Violated in 11 structures by 0.17 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 55 - H GLU 360 far 3 100 3 - 3.9-56.4 QB ALA 55 - H GLU 60 far 3 100 3 - 5.0-8.6 QB ALA 102 - H GLU 360 far 2 95 3 - 5.7-49.3 QB ALA 115 - H GLU 60 far 2 63 3 - 5.9-19.2 QB ALA 115 - H GLU 360 far 0 63 0 - 8.5-50.0 Violated in 20 structures by 2.52 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 2.0-5.4 1776=99, 2233/862=68...(11) QG2 THR 56 - H GLU 360 far 2 100 3 - 3.8-52.3 HG3 GLN 91 - H GLU 360 far 0 100 0 - 8.4-74.4 HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.7-15.0 Violated in 6 structures by 0.21 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 19 assignments used, quality = 0.90: HD3 PRO 58 + HE22 GLN 59 OK 85 95 90 99 1.9-6.5 2162=58, ~846=53...(12) HA GLU 113 + HE22 GLN 59 OK 37 100 40 92 3.9-25.2 3842/856=73, 3837/857=53...(6) HA GLU 113 - HE22 GLN 359 far 15 100 15 - 4.2-77.2 HD3 PRO 112 - HE22 GLN 59 far 2 100 3 - 4.3-26.0 HA3 GLY 94 - HE22 GLN 359 far 2 93 3 - 5.8-72.0 HD2 PRO 97 - HE22 GLN 59 far 2 90 3 - 5.0-15.2 HA2 GLY 110 - HE22 GLN 59 far 2 89 3 - 4.0-28.4 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 6.3-73.9 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.3-10.1 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 6.6-80.4 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.3-71.4 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 7.6-13.0 HA2 GLY 110 - HE22 GLN 359 far 0 89 0 - 7.8-73.4 HD2 PRO 97 - HE22 GLN 359 far 0 90 0 - 8.1-78.9 HA3 GLY 94 - HE22 GLN 59 far 0 93 0 - 8.8-18.6 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 8.9-17.2 HA GLU 54 - HE22 GLN 359 far 0 60 0 - 9.0-81.3 HD3 PRO 58 - HE22 GLN 359 far 0 95 0 - 9.0-82.6 HD2 PRO 126 - HE22 GLN 59 far 0 83 0 - 9.6-23.4 Violated in 9 structures by 0.21 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 15 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.5-4.9 2203/3.5=76, 2204/3.5=73...(13) QA GLY 121 - HE22 GLN 59 far 16 89 18 - 5.2-18.6 HA PRO 112 - HE22 GLN 59 far 4 83 5 - 4.8-23.1 HA LEU 89 - HE22 GLN 359 far 4 73 5 - 3.3-71.8 QA GLY 106 - HE22 GLN 359 far 2 99 3 - 5.8-59.8 QA GLY 127 - HE22 GLN 59 far 2 99 3 - 5.9-25.9 HA ALA 115 - HE22 GLN 59 far 2 76 3 - 4.9-22.4 HA ALA 115 - HE22 GLN 359 far 2 76 3 - 4.9-78.8 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 7.0-55.3 HA PRO 112 - HE22 GLN 359 far 0 83 0 - 7.2-74.6 HA GLN 105 - HE22 GLN 359 far 0 93 0 - 7.4-76.6 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 7.7-69.0 HA GLN 59 - HE22 GLN 359 far 0 100 0 - 7.9-79.1 HA GLN 91 - HE22 GLN 59 far 0 97 0 - 8.8-17.4 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.0-14.4 Violated in 2 structures by 0.02 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 7 assignments used, quality = 0.81: HA ALA 117 + HE22 GLN 59 OK 81 100 83 98 2.2-20.5 2.1/855=80, 1624/856=67...(6) HA ALA 117 - HE22 GLN 359 far 15 100 15 - 2.8-78.7 HA THR 56 - HE22 GLN 59 far 2 93 3 - 5.2-11.6 HA THR 56 - HE22 GLN 359 far 2 93 3 - 5.7-81.9 HA GLU 60 - HE22 GLN 59 far 2 90 3 - 4.5-8.6 HA GLU 60 - HE22 GLN 359 far 0 90 0 - 7.3-78.8 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 8.4-15.1 Violated in 4 structures by 2.13 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.92: QE PHE 92 + H ALA 61 OK 92 95 98 100 3.7-5.9 158/2.9=78, 110/872=58...(11) QD PHE 50 - H ALA 61 far 7 96 8 - 4.5-8.2 HD2 HIS 51 - H ALA 61 far 2 100 3 - 4.5-12.6 HD2 HIS 51 - H ALA 361 far 0 100 0 - 7.0-78.3 QE PHE 92 - H ALA 361 far 0 95 0 - 8.3-62.0 Violated in 7 structures by 0.46 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.83: HE22 GLN 64 + H ALA 61 OK 60 71 98 87 3.2-6.0 1770/894=51, 925/4.4=40...(7) QD TYR 52 + H ALA 61 OK 57 60 95 100 3.9-6.5 1665/2.9=90, 2.2/871=78...(7) HE22 GLN 64 - H ALA 361 far 0 71 0 - 7.2-81.8 QD TYR 52 - H ALA 361 far 0 60 0 - 7.6-63.9 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 2 assignments used, quality = 0.97: QE TYR 52 + H ALA 61 OK 97 100 98 100 4.2-6.1 233/2.9=94, 46/872=66...(8) QE TYR 52 - H ALA 361 far 0 100 0 - 6.8-62.7 Violated in 6 structures by 0.11 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 99 3.1-4.7 1605/2.9=79, 3.6/162=57...(7) HA PRO 58 - H ALA 361 far 2 95 3 - 5.6-82.6 Violated in 1 structures by 0.02 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 2 out of 7 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.3-2.9 3.0=100 HB THR 56 + H ALA 61 OK 29 85 40 86 2.1-6.0 2.1/894=54, ~1768=25...(9) HB THR 56 - H ALA 361 far 2 85 3 - 2.2-85.7 HA ALA 61 - H ALA 361 far 0 99 0 - 5.5-82.1 HA3 GLY 110 - H ALA 61 far 0 60 0 - 6.4-30.4 HA ARG 108 - H ALA 61 far 0 99 0 - 8.0-27.0 HB2 SER 111 - H ALA 61 far 0 100 0 - 9.3-30.0 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 9 assignments used, quality = 0.00: HB THR 56 - H LEU 62 poor 20 99 20 - 4.4-8.8 HA3 GLY 110 - H LEU 62 far 2 100 3 - 4.1-31.3 HB THR 56 - H LEU 362 far 2 99 3 - 3.8-85.4 HA THR 56 - H LEU 62 far 2 60 3 - 4.4-9.6 HA THR 56 - H LEU 362 far 0 60 0 - 5.7-83.2 HA ALA 55 - H LEU 362 far 0 100 0 - 7.1-82.4 HB2 SER 111 - H LEU 62 far 0 65 0 - 8.4-31.3 HA ALA 55 - H LEU 62 far 0 100 0 - 8.6-12.2 HB2 SER 111 - H LEU 362 far 0 65 0 - 9.0-79.0 Violated in 20 structures by 2.19 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.89: HA PRO 58 + H LEU 62 OK 89 95 95 100 2.2-6.7 1605/882=85, 872/177=72...(6) HA PRO 58 - H LEU 362 far 5 95 5 - 5.3-80.8 HA ARG 78 - H LEU 62 far 0 98 0 - 9.6-22.2 Violated in 1 structures by 0.10 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 1 out of 11 assignments used, quality = 0.92: HA ALA 63 + H LEU 62 OK 92 100 98 95 4.9-5.5 3.0/176=81, 2320=47...(5) HA TYR 52 - H LEU 62 poor 9 100 23 38 4.8-7.6 2071/78=22, 978/875=12 HD2 PRO 58 - H LEU 62 far 7 96 8 - 5.3-9.5 HA TYR 52 - H LEU 362 far 2 100 3 - 3.3-81.3 HA GLN 64 - H LEU 62 far 0 89 0 - 6.7-7.5 HD2 PRO 58 - H LEU 362 far 0 96 0 - 6.8-77.9 HA ALA 102 - H LEU 362 far 0 60 0 - 7.7-77.3 HA GLU 114 - H LEU 362 far 0 90 0 - 8.4-75.6 HA GLU 114 - H LEU 62 far 0 90 0 - 8.5-26.7 HA ALA 63 - H LEU 362 far 0 100 0 - 9.3-79.7 HA GLU 85 - H LEU 62 far 0 57 0 - 9.4-14.2 Violated in 20 structures by 0.99 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 14 assignments used, quality = 0.91: HA GLN 59 + H LEU 62 OK 91 97 95 99 3.3-5.4 2215=45, 3.6/175=41...(13) HA GLN 59 - H LEU 362 far 2 97 3 - 3.0-78.9 HA PHE 92 - H LEU 62 far 2 68 3 - 4.4-7.5 HA PRO 112 - H LEU 362 far 0 95 0 - 5.3-79.6 HA PRO 112 - H LEU 62 far 0 95 0 - 5.4-25.7 HA GLN 91 - H LEU 62 far 0 100 0 - 6.9-11.8 HB3 SER 111 - H LEU 62 far 0 65 0 - 8.4-30.0 QA GLY 106 - H LEU 362 far 0 92 0 - 8.5-55.7 HA GLN 91 - H LEU 362 far 0 100 0 - 8.6-74.9 HB3 SER 111 - H LEU 362 far 0 65 0 - 8.9-79.3 HA GLN 105 - H LEU 362 far 0 99 0 - 9.0-79.2 QA GLY 121 - H LEU 62 far 0 97 0 - 9.2-19.9 QA GLY 121 - H LEU 362 far 0 97 0 - 9.9-50.1 HA PHE 92 - H LEU 362 far 0 68 0 - 10.0-79.2 Violated in 15 structures by 0.50 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 11 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.5-2.9 2.9=100 HA GLU 113 - H LEU 362 far 10 100 10 - 3.9-79.8 HA GLU 113 - H LEU 62 far 7 100 8 - 4.2-25.8 HD3 PRO 58 - H LEU 62 far 0 83 0 - 5.3-8.3 HA2 GLY 110 - H LEU 62 far 0 73 0 - 5.8-31.9 HA ARG 66 - H LEU 62 far 0 100 0 - 6.3-9.6 HD2 PRO 97 - H LEU 62 far 0 76 0 - 6.6-12.4 HD3 PRO 58 - H LEU 362 far 0 83 0 - 7.4-78.5 HA3 GLY 94 - H LEU 362 far 0 99 0 - 7.4-77.9 HD3 PRO 112 - H LEU 62 far 0 97 0 - 7.9-28.7 HD3 PRO 112 - H LEU 362 far 0 97 0 - 8.2-77.4 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 4 assignments used, quality = 0.67: HG2 GLN 64 + H LEU 62 OK 67 100 68 99 4.1-7.3 2329/3.6=75, 895/176=74...(9) HB3 ASP 120 - H LEU 62 far 2 100 3 - 6.3-20.3 HG2 GLN 64 - H LEU 362 far 0 100 0 - 8.0-79.6 HB3 ASP 120 - H LEU 362 far 0 100 0 - 9.2-73.1 Violated in 11 structures by 0.72 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 2 out of 9 assignments used, quality = 0.47: HG3 GLN 59 + H LEU 62 OK 29 99 30 99 5.2-7.7 2203/877=70, 2.5/2214=57...(6) HG3 GLN 64 + H LEU 62 OK 25 71 40 87 4.4-8.0 1.8/879=55, 2349/3.6=46...(5) HG2 GLU 113 - H LEU 62 far 17 99 18 - 3.7-27.6 HG2 GLU 113 - H LEU 362 far 10 99 10 - 4.2-80.7 QB GLU 90 - H LEU 362 far 0 93 0 - 6.2-53.6 HG3 GLN 59 - H LEU 362 far 0 99 0 - 6.6-78.7 QB GLU 90 - H LEU 62 far 0 93 0 - 7.8-12.8 QG GLN 107 - H LEU 62 far 0 85 0 - 9.3-21.0 HG3 GLN 64 - H LEU 362 far 0 71 0 - 9.3-78.3 Violated in 20 structures by 1.15 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 3 out of 17 assignments used, quality = 0.97: QB GLN 59 + H LEU 62 OK 91 99 93 99 4.7-5.5 2.5/877=73, 2214=51...(10) HB2 GLU 60 + H LEU 62 OK 49 98 53 95 4.0-6.3 4.4/177=52, 4.0/175=45...(12) HB2 PRO 112 + H LEU 62 OK 43 85 55 93 4.3-26.1 8210/888=56, 3792/889=41...(11) HB2 PRO 112 - H LEU 362 far 6 85 8 - 4.4-80.1 HB3 GLN 64 - H LEU 62 far 4 73 5 - 5.5-7.8 QB GLN 59 - H LEU 362 far 2 99 3 - 4.1-58.4 QG GLU 90 - H LEU 362 far 2 76 3 - 5.4-52.9 HG2 PRO 109 - H LEU 62 far 0 97 0 - 5.6-25.8 QB GLN 105 - H LEU 362 far 0 78 0 - 7.1-59.1 QB GLU 67 - H LEU 62 far 0 100 0 - 7.3-9.5 HB2 GLU 60 - H LEU 362 far 0 98 0 - 7.9-81.8 QB GLU 114 - H LEU 62 far 0 100 0 - 8.6-25.2 HB3 GLN 64 - H LEU 362 far 0 73 0 - 8.8-78.7 HG3 PRO 97 - H LEU 62 far 0 89 0 - 8.9-14.8 QB GLU 114 - H LEU 362 far 0 100 0 - 8.9-56.0 QG GLU 90 - H LEU 62 far 0 76 0 - 9.1-14.3 QB PRO 75 - H LEU 62 far 0 63 0 - 9.8-20.4 Violated in 19 structures by 0.48 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 1.5-2.8 1670=68, 2.9/177=49...(22) QB ALA 61 - H LEU 362 far 0 100 0 - 4.9-52.0 HB3 PRO 112 - H LEU 62 far 0 97 0 - 5.2-26.0 HB3 PRO 112 - H LEU 362 far 0 97 0 - 5.4-78.9 HB3 GLU 113 - H LEU 362 far 0 81 0 - 5.6-79.3 HB3 PRO 109 - H LEU 62 far 0 97 0 - 6.0-27.8 HB3 GLU 113 - H LEU 62 far 0 81 0 - 6.4-27.5 HG LEU 96 - H LEU 62 far 0 76 0 - 7.2-11.5 HB2 LYS 80 - H LEU 62 far 0 73 0 - 8.7-22.3 HG LEU 96 - H LEU 362 far 0 76 0 - 9.6-82.0 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 9 assignments used, quality = 0.98: HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.1-3.6 1.8/885=66, 3.0/884=50...(14) HG3 PRO 109 - H LEU 62 far 2 97 3 - 4.1-26.1 HB2 ARG 108 - H LEU 62 far 0 100 0 - 5.7-28.8 QB LEU 84 - H LEU 62 far 0 100 0 - 7.3-12.2 QD LYS 80 - H LEU 62 far 0 87 0 - 7.8-20.5 QB ARG 48 - H LEU 362 far 0 76 0 - 8.0-51.1 HG LEU 89 - H LEU 362 far 0 63 0 - 8.2-76.4 HB2 LEU 62 - H LEU 362 far 0 99 0 - 8.2-80.9 HG LEU 89 - H LEU 62 far 0 63 0 - 9.3-14.9 Violated in 2 structures by 0.04 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: HG LEU 62 + H LEU 62 OK 100 100 100 100 1.6-4.5 3.0/883=50, 2300=50...(18) QB ALA 115 - H LEU 62 far 0 95 0 - 5.5-20.2 HB3 LEU 93 - H LEU 362 far 0 76 0 - 6.2-78.7 QB ALA 115 - H LEU 362 far 0 95 0 - 6.7-47.0 HG LEU 62 - H LEU 362 far 0 100 0 - 9.6-81.2 Violated in 11 structures by 0.52 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.1-3.6 1.8/883=73, 4.0=54...(16) HB3 LEU 65 - H LEU 62 far 2 85 3 - 4.5-7.5 HB3 LEU 89 - H LEU 362 far 0 100 0 - 8.2-75.2 HB3 LEU 62 - H LEU 362 far 0 90 0 - 8.9-80.6 HB3 LEU 89 - H LEU 62 far 0 100 0 - 9.4-13.9 Violated in 16 structures by 0.21 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 12 assignments used, quality = 0.96: QG1 VAL 88 + H LEU 62 OK 96 98 98 100 4.1-5.5 2262/888=79, 2288/884=65...(15) QD1 LEU 93 - H LEU 362 far 2 85 3 - 5.8-48.9 HB3 LEU 96 - H LEU 62 far 0 100 0 - 6.4-11.8 QG2 ILE 100 - H LEU 62 far 0 90 0 - 6.7-13.4 QD1 LEU 93 - H LEU 62 far 0 85 0 - 6.8-11.7 QD2 LEU 118 - H LEU 62 far 0 100 0 - 6.8-20.3 QD1 LEU 118 - H LEU 62 far 0 90 0 - 8.1-20.7 QD1 LEU 118 - H LEU 362 far 0 90 0 - 8.7-43.9 QG2 ILE 100 - H LEU 362 far 0 90 0 - 9.1-48.2 QD2 LEU 118 - H LEU 362 far 0 100 0 - 9.2-43.3 QG1 VAL 88 - H LEU 362 far 0 98 0 - 9.7-49.0 HB3 LEU 96 - H LEU 362 far 0 100 0 - 10.0-81.6 Violated in 14 structures by 0.54 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 2.6-4.9 1598/882=71, 2361/888=64...(23) QD2 LEU 89 - H LEU 362 far 2 63 3 - 5.7-47.4 QD2 LEU 89 - H LEU 62 far 0 63 0 - 6.4-12.2 QD1 LEU 87 - H LEU 62 far 0 68 0 - 7.4-9.8 QD1 LEU 65 - H LEU 362 far 0 96 0 - 7.6-48.1 QD1 LEU 84 - H LEU 62 far 0 68 0 - 8.5-12.4 Violated in 1 structures by 0.03 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 1.7-4.4 2.1/884=81, 2.1/889=66...(28) QD2 LEU 62 - H LEU 362 far 0 100 0 - 9.3-50.6 QD1 LEU 73 - H LEU 62 far 0 100 0 - 9.4-11.6 Violated in 7 structures by 0.14 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.6-3.9 2.1/884=84, 2.1/888=72...(22) QD1 LEU 62 - H LEU 362 far 0 98 0 - 8.2-49.3 Violated in 1 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 3 out of 10 assignments used, quality = 0.94: HG2 GLU 60 + H ALA 61 OK 72 73 100 98 2.4-4.9 3.0/2252=48, 3.0/2249=46...(10) HG3 GLU 60 + H ALA 61 OK 61 63 100 96 2.3-4.2 1765/894=50, 3.0/2252=48...(10) HB2 PRO 58 + H ALA 61 OK 46 97 50 95 5.0-6.7 2.3/872=62, 3.9/162=45...(6) QG GLN 105 - H ALA 361 far 0 87 0 - 6.2-62.5 HB2 PRO 58 - H ALA 361 far 0 97 0 - 6.9-80.1 HG3 GLU 60 - H ALA 361 far 0 63 0 - 7.2-85.4 HG2 GLN 101 - H ALA 361 far 0 99 0 - 7.4-82.6 HG2 GLU 60 - H ALA 361 far 0 73 0 - 8.5-84.5 HB2 PRO 98 - H ALA 361 far 0 89 0 - 8.7-78.7 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 2 out of 16 assignments used, quality = 0.99: HB2 GLU 60 + H ALA 61 OK 98 100 100 98 2.2-4.3 2249=53, 1.8/2252=48...(14) QB GLN 59 + H ALA 61 OK 61 95 73 89 4.1-5.6 2212/172=46, 837/162=40...(8) HB3 GLN 64 - H ALA 61 far 0 87 0 - 5.1-8.2 QG GLU 90 - H ALA 361 far 0 89 0 - 5.2-53.2 QB GLN 59 - H ALA 361 far 0 95 0 - 6.1-60.1 HG2 PRO 109 - H ALA 61 far 0 89 0 - 6.1-25.0 HB2 GLU 60 - H ALA 361 far 0 100 0 - 7.0-83.7 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.0-24.5 HB2 PRO 112 - H ALA 361 far 0 71 0 - 7.2-80.3 QB GLN 105 - H ALA 361 far 0 63 0 - 7.6-60.6 QB GLU 67 - H ALA 61 far 0 100 0 - 8.6-11.0 HG3 PRO 97 - H ALA 61 far 0 76 0 - 8.7-14.3 HG3 PRO 98 - H ALA 361 far 0 81 0 - 9.3-78.3 HG3 PRO 97 - H ALA 361 far 0 76 0 - 9.6-79.8 HB3 GLN 64 - H ALA 361 far 0 87 0 - 9.7-79.0 QB GLU 114 - H ALA 61 far 0 98 0 - 9.8-24.4 Violated in 12 structures by 0.21 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 11 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.2 2.9=100 QB ALA 61 - H ALA 361 far 0 100 0 - 4.5-52.3 HG LEU 96 - H ALA 61 far 0 76 0 - 6.5-11.7 HB3 GLU 113 - H ALA 361 far 0 81 0 - 7.0-81.1 HB3 PRO 109 - H ALA 61 far 0 97 0 - 7.2-26.9 HB3 PRO 112 - H ALA 61 far 0 97 0 - 7.9-24.4 HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.1-79.2 HB3 GLU 113 - H ALA 61 far 0 81 0 - 8.1-26.2 HG LEU 96 - H ALA 361 far 0 76 0 - 8.5-83.7 QB ARG 46 - H ALA 61 far 0 65 0 - 9.6-15.8 HB3 ARG 103 - H ALA 361 far 0 85 0 - 9.7-75.3 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 102 - H ALA 361 far 5 95 5 - 5.4-47.7 QB ALA 55 - H ALA 61 far 3 100 3 - 3.3-8.3 QB ALA 55 - H ALA 361 far 3 100 3 - 3.4-55.5 QB ALA 115 - H ALA 61 far 0 63 0 - 6.2-19.2 QB ALA 115 - H ALA 361 far 0 63 0 - 8.1-48.4 Violated in 20 structures by 2.89 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.93: QG2 THR 56 + H ALA 61 OK 93 95 100 99 1.9-4.4 1768/2.9=60, 1776/172=42...(13) HB3 LEU 62 - H ALA 61 poor 20 87 23 - 4.5-6.7 QG2 THR 56 - H ALA 361 far 2 95 3 - 3.5-54.0 HB3 LEU 62 - H ALA 361 far 0 87 0 - 6.7-80.9 HG3 GLN 91 - H ALA 61 far 0 89 0 - 9.2-12.7 HG3 GLN 91 - H ALA 361 far 0 89 0 - 9.6-76.5 Violated in 3 structures by 0.07 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 64 + H ALA 63 OK 97 100 98 100 3.3-5.8 907/180=86, 2326/900=83...(7) HG2 GLN 64 - H ALA 363 far 2 100 3 - 5.6-79.9 HB3 ASP 120 - H ALA 63 far 0 100 0 - 8.4-22.4 Violated in 7 structures by 0.18 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 1 out of 7 assignments used, quality = 0.20: HG2 GLU 113 + H ALA 63 OK 20 92 25 87 2.4-29.7 3841/2.9=53, 8211/904=50...(4) HG2 GLU 113 - H ALA 363 far 9 92 10 - 3.9-79.6 HG3 GLN 59 - H ALA 63 far 5 100 5 - 5.1-9.0 HG3 GLN 59 - H ALA 363 far 2 100 3 - 4.1-77.5 QB GLU 90 - H ALA 363 far 2 81 3 - 5.0-53.8 QB GLU 90 - H ALA 63 far 0 81 0 - 8.2-13.5 QG GLN 107 - H ALA 63 far 0 96 0 - 9.2-23.3 Violated in 17 structures by 3.88 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 4 out of 16 assignments used, quality = 0.91: QB GLN 59 + H ALA 63 OK 67 99 83 82 4.0-7.2 2214/176=42, 2.5/2216=38...(5) HB2 GLU 60 + H ALA 63 OK 43 98 45 97 5.2-6.2 3.0/389=71, 2249/178=52...(7) HB2 PRO 112 + H ALA 63 OK 33 85 48 82 4.5-28.3 8210/904=46, 3792/905=36...(6) HB3 GLN 64 + H ALA 63 OK 32 73 45 96 4.5-6.5 3.8/180=60, 3.0/895=46...(10) QB GLU 67 - H ALA 63 far 5 100 5 - 5.5-7.8 HB2 PRO 112 - H ALA 363 far 4 85 5 - 5.4-80.4 QB GLN 59 - H ALA 363 far 2 99 3 - 1.7-57.4 QG GLU 90 - H ALA 363 far 2 76 3 - 4.1-53.0 HB2 GLU 60 - H ALA 363 far 0 98 0 - 6.6-80.7 HB3 GLN 64 - H ALA 363 far 0 73 0 - 6.9-79.0 HG2 PRO 109 - H ALA 63 far 0 97 0 - 7.5-28.3 QB PRO 75 - H ALA 63 far 0 63 0 - 8.1-18.9 QB GLU 114 - H ALA 63 far 0 100 0 - 8.7-27.4 QG GLU 90 - H ALA 63 far 0 76 0 - 9.3-15.4 QB GLN 105 - H ALA 363 far 0 78 0 - 9.5-57.9 QB GLU 114 - H ALA 363 far 0 100 0 - 9.8-54.9 Violated in 17 structures by 0.20 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 10 assignments used, quality = 0.97: HB2 LEU 62 + H ALA 63 OK 97 99 100 98 2.2-4.4 1.8/901=68, 1878=57...(7) HG3 PRO 109 - H ALA 63 far 0 97 0 - 5.9-28.6 HG LEU 89 - H ALA 363 far 0 63 0 - 6.3-76.6 QB LEU 84 - H ALA 63 far 0 100 0 - 6.6-11.6 QD LYS 80 - H ALA 63 far 0 87 0 - 7.1-20.1 QB ARG 48 - H ALA 363 far 0 76 0 - 7.8-51.3 HB2 ARG 108 - H ALA 63 far 0 100 0 - 7.8-31.4 QE MET 83 - H ALA 63 far 0 93 0 - 8.8-15.5 HB2 LEU 62 - H ALA 363 far 0 99 0 - 8.8-79.7 HG2 ARG 70 - H ALA 63 far 0 92 0 - 8.9-13.1 Violated in 4 structures by 0.11 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 63 + H ALA 63 OK 89 95 100 94 2.0-2.3 2.9=80, 911/180=34...(8) QG ARG 66 - H ALA 63 poor 17 60 28 - 3.5-6.3 QB ALA 63 - H ALA 363 far 0 95 0 - 5.2-51.2 HB2 LEU 96 - H ALA 63 far 0 87 0 - 8.7-14.5 QG ARG 66 - H ALA 363 far 0 60 0 - 9.7-59.0 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 4 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 2.5-4.2 1.8/899=76, 885/176=56...(9) HB3 LEU 65 - H ALA 63 far 2 68 3 - 4.9-7.2 HB3 LEU 89 - H ALA 363 far 0 97 0 - 7.6-75.3 HB3 LEU 62 - H ALA 363 far 0 98 0 - 9.4-80.2 Violated in 8 structures by 0.14 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 3 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 3.8-4.9 3.1/899=78, 3.1/901=76...(15) QD1 LEU 73 - H ALA 63 far 0 97 0 - 8.5-11.2 QD2 LEU 62 - H ALA 363 far 0 99 0 - 9.2-50.7 Violated in 10 structures by 0.18 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 3.0-4.7 8311=98, 3.1/899=78...(13) QD1 LEU 62 - H ALA 363 far 0 98 0 - 9.4-48.3 Violated in 7 structures by 0.05 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 8 assignments used, quality = 0.88: QD1 LEU 65 + H ALA 63 OK 88 90 100 97 3.1-5.7 2361/904=59, 4.7/202=51...(10) QD2 LEU 89 - H ALA 363 far 3 100 3 - 4.3-47.6 QD1 LEU 65 - H ALA 363 far 0 90 0 - 6.9-48.3 QD2 LEU 45 - H ALA 363 far 0 99 0 - 7.1-39.0 QD1 LEU 84 - H ALA 63 far 0 100 0 - 7.1-12.2 QD1 LEU 87 - H ALA 63 far 0 100 0 - 7.1-9.9 QD2 LEU 89 - H ALA 63 far 0 100 0 - 7.4-13.1 QD2 LEU 45 - H ALA 63 far 0 99 0 - 9.0-17.2 Violated in 8 structures by 0.15 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.3-3.6 2339=78, 1.8/908=70...(15) HG2 GLN 64 - H GLN 364 far 0 100 0 - 7.7-83.0 HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.5-12.5 Violated in 1 structures by 0.01 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 10 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.6-4.1 2351=92, 1.8/907=74...(13) HG2 GLU 113 - H GLN 64 far 2 96 3 - 4.9-30.0 HG2 GLU 113 - H GLN 364 far 0 96 0 - 5.9-77.8 HG3 GLN 59 - H GLN 364 far 0 63 0 - 6.5-75.8 HG2 GLN 59 - H GLN 364 far 0 71 0 - 6.7-74.5 QB GLU 90 - H GLN 364 far 0 99 0 - 7.0-56.5 HG3 GLN 59 - H GLN 64 far 0 63 0 - 7.5-11.0 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.5-10.7 HG3 GLN 64 - H GLN 364 far 0 100 0 - 8.5-81.7 QB GLU 90 - H GLN 64 far 0 99 0 - 8.8-13.6 Violated in 11 structures by 0.11 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 4 assignments used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 100 2.5-3.7 1.8/910=69, 2343=68...(14) QG GLU 54 - H GLN 364 far 0 78 0 - 6.0-59.8 HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.4-12.9 HB2 LEU 89 - H GLN 364 far 0 83 0 - 9.9-79.5 Violated in 15 structures by 0.30 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 1 out of 12 assignments used, quality = 0.99: HB3 GLN 64 + H GLN 64 OK 99 100 100 100 2.3-3.6 1.8/909=71, 3.8=59...(17) QB GLU 67 - H GLN 64 poor 18 92 20 - 4.2-6.5 HB2 GLU 60 - H GLN 64 far 2 97 3 - 4.7-7.3 QG GLU 53 - H GLN 364 far 2 90 3 - 4.4-64.2 QB GLN 59 - H GLN 364 far 2 65 3 - 4.3-55.8 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.9-9.0 QB GLN 59 - H GLN 64 far 0 65 0 - 6.1-8.3 QG GLU 90 - H GLN 364 far 0 100 0 - 6.1-55.7 QG GLU 53 - H GLN 64 far 0 90 0 - 6.3-11.4 HB2 GLU 60 - H GLN 364 far 0 97 0 - 8.3-79.0 HB3 GLN 64 - H GLN 364 far 0 100 0 - 9.4-82.1 QG GLU 90 - H GLN 64 far 0 100 0 - 9.9-15.3 Violated in 6 structures by 0.10 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 6 assignments used, quality = 0.95: QB ALA 63 + H GLN 64 OK 95 99 100 96 2.2-2.9 3.6=64, 900/180=49...(12) QB ALA 63 - H GLN 364 far 2 99 3 - 4.6-50.5 QG ARG 108 - H GLN 64 far 0 63 0 - 8.8-30.8 HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.0-12.5 HB2 LEU 96 - H GLN 64 far 0 96 0 - 9.5-15.1 HB3 ARG 78 - H GLN 64 far 0 63 0 - 9.9-21.0 Violated in 2 structures by 0.01 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.97: HG2 GLN 64 + HE21 GLN 64 OK 97 100 100 97 2.2-4.1 3.5=88, 159/396=29...(9) HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.6-83.7 QB PRO 40 - HE21 GLN 64 far 0 99 0 - 7.6-19.4 HA ARG 44 - HE21 GLN 364 far 0 100 0 - 8.2-71.4 HB3 ASP 120 - HE21 GLN 64 far 0 97 0 - 10.0-23.7 Violated in 14 structures by 0.22 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.1-4.1 3.5=100 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 5.6-78.3 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 6.3-27.4 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 6.7-57.0 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 7.2-11.4 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 7.4-82.4 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 8.6-80.1 Violated in 9 structures by 0.15 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.60: HG3 GLU 60 + HE21 GLN 64 OK 60 93 65 99 2.1-8.7 923/1.7=66, 1.8/2242=61...(11) HG2 GLU 67 - HE21 GLN 64 far 2 99 3 - 4.2-9.3 HG3 GLU 60 - HE21 GLN 364 far 0 93 0 - 7.0-84.4 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.6-10.9 QG GLU 99 - HE21 GLN 364 far 0 57 0 - 9.2-55.5 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 9.2-77.7 Violated in 14 structures by 1.12 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 12 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.8-4.4 2335/3.5=72, 3.0/912=72...(12) HB2 GLU 60 + HE21 GLN 64 OK 82 97 85 100 2.4-7.6 1.8/916=70, 3.0/914=67...(13) QG GLU 53 - HE21 GLN 64 poor 18 90 35 56 4.2-9.2 2078/919=38, 2103/185=15...(4) QG GLU 53 - HE21 GLN 364 far 5 90 5 - 3.9-66.4 QG GLU 90 - HE21 GLN 364 far 2 100 3 - 5.5-56.3 QB GLU 67 - HE21 GLN 64 far 2 92 3 - 4.9-9.0 QB GLN 59 - HE21 GLN 364 far 2 65 3 - 4.3-58.0 HB2 GLU 60 - HE21 GLN 364 far 0 97 0 - 6.2-81.4 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.4-9.0 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 6.7-11.6 QB GLU 67 - HE21 GLN 364 far 0 92 0 - 8.4-60.0 HB3 GLN 64 - HE21 GLN 364 far 0 100 0 - 9.6-82.8 Violated in 3 structures by 0.01 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 7 assignments used, quality = 0.80: HB3 GLU 60 + HE21 GLN 64 OK 80 100 80 100 2.7-6.7 3.0/914=73, 3.0/2242=65...(11) QB GLU 54 - HE21 GLN 364 far 5 97 5 - 3.6-61.2 HB3 GLU 60 - HE21 GLN 364 far 2 100 3 - 5.7-82.4 HG LEU 93 - HE21 GLN 364 far 0 97 0 - 6.4-80.6 QB GLU 54 - HE21 GLN 64 far 0 97 0 - 6.9-11.5 HB2 GLU 113 - HE21 GLN 64 far 0 97 0 - 8.2-28.7 QB ARG 70 - HE21 GLN 64 far 0 63 0 - 8.5-13.1 Violated in 13 structures by 0.81 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 63 + HE21 GLN 64 OK 97 100 98 99 2.1-5.6 926/1.7=78, 2326/912=66...(9) QB ALA 63 - HE21 GLN 364 far 2 100 3 - 2.4-52.5 HB2 LEU 96 - HE21 GLN 64 far 0 100 0 - 9.8-16.0 Violated in 9 structures by 0.27 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - HE21 GLN 64 far 5 99 5 - 2.6-8.6 QB ALA 55 - HE21 GLN 364 far 5 99 5 - 4.0-53.7 QB ALA 102 - HE21 GLN 364 far 0 99 0 - 7.9-45.4 Violated in 19 structures by 2.34 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + HE21 GLN 64 OK 97 100 98 100 1.8-5.3 1770/1.7=81, 1772=76...(14) QG2 THR 56 - HE21 GLN 364 far 2 100 3 - 5.0-53.0 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 8.4-13.1 HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 8.8-80.1 Violated in 1 structures by 0.23 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.64: QD1 LEU 68 + HE21 GLN 64 OK 64 73 90 97 3.9-7.1 929/1.7=75, 2497/3.5=49...(8) QD1 LEU 68 - HE21 GLN 364 far 0 73 0 - 7.5-49.4 QD2 LEU 87 - HE21 GLN 64 far 0 73 0 - 9.4-14.0 QD2 LEU 87 - HE21 GLN 364 far 0 73 0 - 9.9-45.7 Violated in 14 structures by 0.64 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.1-4.1 3.5=100 HA ARG 44 - HE22 GLN 364 far 0 100 0 - 6.8-72.3 QB PRO 40 - HE22 GLN 64 far 0 99 0 - 8.6-18.8 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 8.7-84.5 HG2 GLN 71 - HE22 GLN 64 far 0 73 0 - 9.6-14.4 Violated in 2 structures by 0.04 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 7 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 2.1-4.1 3.5=100 QB GLU 90 - HE22 GLN 364 far 0 100 0 - 6.2-57.9 HG3 GLN 59 - HE22 GLN 364 far 0 78 0 - 7.2-77.9 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 7.8-26.4 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 7.9-79.8 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 8.3-11.7 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 8.4-83.3 Violated in 4 structures by 0.04 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.52: HG3 GLU 60 + HE22 GLN 64 OK 52 81 65 99 2.6-8.8 914/1.7=79, ~2242=48...(12) HG2 GLU 67 - HE22 GLN 64 far 2 100 3 - 3.3-8.9 HG3 GLU 60 - HE22 GLN 364 far 0 81 0 - 8.3-84.0 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 8.5-11.3 QG GLN 105 - HE22 GLN 364 far 0 71 0 - 9.3-59.9 Violated in 15 structures by 1.36 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 3 out of 11 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 1.7-4.7 4.6=86, 2335/3.5=80...(10) HB2 GLU 60 + HE22 GLN 64 OK 65 97 68 100 2.0-8.0 1.8/925=75, 3.0/923=71...(13) QG GLU 53 + HE22 GLN 64 OK 29 90 53 62 3.4-8.8 2078/1770=45...(4) QB GLU 67 - HE22 GLN 64 far 2 92 3 - 4.7-10.1 QG GLU 53 - HE22 GLN 364 far 2 90 3 - 2.6-66.1 QB GLN 59 - HE22 GLN 364 far 2 65 3 - 5.6-57.7 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 6.0-10.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.6-9.8 QG GLU 90 - HE22 GLN 364 far 0 100 0 - 6.9-57.2 HB2 GLU 60 - HE22 GLN 364 far 0 97 0 - 7.7-81.1 QB GLU 67 - HE22 GLN 364 far 0 92 0 - 9.0-60.7 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 9 assignments used, quality = 0.49: HB3 GLU 60 + HE22 GLN 64 OK 49 76 65 100 2.2-7.0 3.0/923=73, ~914=52...(11) QB GLU 54 - HE22 GLN 364 far 5 97 5 - 3.0-60.8 HG LEU 68 - HE22 GLN 64 far 2 96 3 - 5.9-9.8 QB GLU 54 - HE22 GLN 64 far 0 97 0 - 6.3-11.5 HB3 GLU 60 - HE22 GLN 364 far 0 76 0 - 7.3-82.1 QB GLU 99 - HE22 GLN 364 far 0 87 0 - 9.5-53.7 HB2 GLU 113 - HE22 GLN 64 far 0 97 0 - 9.5-27.9 HB2 GLU 113 - HE22 GLN 364 far 0 97 0 - 9.7-79.8 HG LEU 68 - HE22 GLN 364 far 0 96 0 - 9.9-78.2 Violated in 15 structures by 0.93 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 63 + HE22 GLN 64 OK 99 100 100 99 3.4-5.8 917/1.7=81, 2326/3.5=65...(8) QB ALA 63 - HE22 GLN 364 far 2 100 3 - 3.1-52.2 HB2 LEU 96 - HE22 GLN 64 far 0 100 0 - 9.2-16.1 Violated in 11 structures by 0.22 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - HE22 GLN 364 far 7 95 8 - 4.7-53.3 QB ALA 55 - HE22 GLN 64 far 2 95 3 - 2.4-9.1 QB ALA 102 - HE22 GLN 364 far 0 100 0 - 8.1-45.2 QB ALA 42 - HE22 GLN 364 far 0 100 0 - 9.2-37.6 Violated in 19 structures by 2.61 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + HE22 GLN 64 OK 97 100 98 100 1.8-4.9 1770=99, 1772/1.7=94...(15) QG2 THR 56 - HE22 GLN 364 far 2 100 3 - 5.9-52.8 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 8.3-11.8 HG3 GLN 91 - HE22 GLN 364 far 0 100 0 - 8.9-81.0 Violated in 3 structures by 0.28 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 68 + HE22 GLN 64 OK 83 89 95 99 4.3-7.5 920/1.7=84, 2497/3.5=63...(7) QD1 LEU 68 - HE22 GLN 364 far 2 89 3 - 6.5-50.1 Violated in 5 structures by 0.18 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.0-3.6 3.9=69, 1.8/933=64...(16) HB2 GLU 53 - H LEU 365 far 2 81 3 - 4.2-82.8 HB2 GLU 53 - H LEU 65 far 0 81 0 - 6.5-13.1 QB ARG 70 - H LEU 65 far 0 68 0 - 7.1-9.2 QB ARG 46 - H LEU 365 far 0 63 0 - 7.3-53.0 QB ARG 46 - H LEU 65 far 0 63 0 - 8.0-11.7 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.3-13.2 Violated in 2 structures by 0.01 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.96: HB2 GLN 64 + H LEU 65 OK 96 97 100 98 2.0-4.3 2344=67, 1.8/2348=61...(6) HB VAL 88 - H LEU 65 far 6 57 10 - 4.4-9.3 QG GLU 54 - H LEU 365 far 0 60 0 - 6.2-58.7 HB2 LEU 89 - H LEU 65 far 0 65 0 - 9.7-14.5 Violated in 13 structures by 0.17 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 3 out of 10 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 99 100 100 100 2.2-4.1 2348=83, 1.8/931=73...(11) QB GLU 67 + H LEU 65 OK 25 78 50 64 4.3-6.5 2.5/2478=29, 2466/3.6=20...(8) HB2 LEU 68 + H LEU 65 OK 21 85 45 56 4.1-7.6 ~2485=20, ~2378=20...(6) QG GLU 53 - H LEU 365 far 2 98 3 - 4.9-63.0 HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.3-9.1 QG GLU 53 - H LEU 65 far 0 98 0 - 6.6-11.7 QG GLU 90 - H LEU 365 far 0 100 0 - 7.7-56.2 QB GLN 71 - H LEU 65 far 0 100 0 - 9.1-11.9 QG GLU 90 - H LEU 65 far 0 100 0 - 9.6-13.2 QB GLU 85 - H LEU 65 far 0 81 0 - 9.9-13.5 Violated in 8 structures by 0.05 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.2-3.6 3.9=86, 1.8/930=81...(18) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.8-13.3 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 7 assignments used, quality = 0.98: QB ALA 63 + H LEU 65 OK 98 100 100 98 4.1-5.0 2.9/202=54, 911/4.6=49...(11) QB ALA 63 - H LEU 365 far 0 100 0 - 6.4-49.3 QG ARG 108 - H LEU 65 far 0 81 0 - 7.3-30.2 QB ALA 117 - H LEU 65 far 0 65 0 - 8.4-20.5 HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.4-11.4 HB2 LEU 96 - H LEU 65 far 0 100 0 - 8.9-13.7 Violated in 20 structures by 0.41 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.5-4.6 2.1/936=59, 2.1/937=56...(18) QD2 LEU 68 + H LEU 65 OK 46 99 55 84 3.7-6.1 ~2485=27, ~2378=27...(13) QD2 LEU 87 - H LEU 65 far 0 73 0 - 6.0-9.7 QG2 VAL 119 - H LEU 65 far 0 99 0 - 8.8-18.0 QG2 VAL 119 - H LEU 365 far 0 99 0 - 9.7-42.4 Violated in 8 structures by 0.12 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.6-4.1 2400=80, 2.1/937=67...(17) QD1 LEU 87 - H LEU 65 poor 17 85 20 - 4.6-7.9 QD2 LEU 45 - H LEU 365 far 0 60 0 - 5.6-40.5 QD1 LEU 84 - H LEU 65 far 0 85 0 - 6.5-10.1 QD2 LEU 89 - H LEU 365 far 0 81 0 - 7.1-50.6 QD2 LEU 45 - H LEU 65 far 0 60 0 - 7.5-14.4 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.8-12.8 Violated in 6 structures by 0.05 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.7-4.4 2408=80, 2.1/936=74...(18) HG2 ARG 44 - H LEU 65 far 0 97 0 - 9.3-15.8 Violated in 8 structures by 0.11 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.2-5.8 2315=94, 2374/937=73...(13) QD1 LEU 73 - H LEU 65 far 0 100 0 - 6.6-8.7 QD2 LEU 62 - H LEU 365 far 0 99 0 - 9.6-48.0 Violated in 6 structures by 0.08 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 1.8-4.9 2340=82, 1.8/2352=82...(12) HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.4-11.1 HA ARG 44 - H LEU 65 far 0 76 0 - 9.4-13.0 HG2 GLN 64 - H LEU 365 far 0 90 0 - 9.5-82.9 Violated in 7 structures by 0.11 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 1.8-4.4 3.2/941=76, 2.5/942=75...(14) HB3 PHE 92 - H ARG 66 far 4 83 5 - 4.6-9.0 HE2 LYS 80 - H ARG 66 far 0 97 0 - 7.3-17.8 HB2 CYS 49 - H ARG 66 far 0 97 0 - 8.6-14.2 HD2 ARG 78 - H ARG 66 far 0 99 0 - 8.8-17.7 Violated in 17 structures by 0.22 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 6 assignments used, quality = 0.96: QB ARG 66 + H ARG 66 OK 96 98 100 98 2.0-2.9 3.3=67, 2.1/942=45...(17) QB ALA 61 - H ARG 66 far 0 76 0 - 4.9-7.5 HB2 LYS 80 - H ARG 66 far 0 100 0 - 6.4-15.9 QB ALA 61 - H ARG 366 far 0 76 0 - 8.1-49.0 HB3 PRO 109 - H ARG 66 far 0 90 0 - 9.0-32.2 HG LEU 96 - H ARG 66 far 0 100 0 - 9.8-15.1 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 5 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 100 1.6-3.9 2.1/941=83, 4.3=60...(19) QB ALA 95 - H ARG 66 far 0 60 0 - 5.7-9.7 QG ARG 74 - H ARG 66 far 0 100 0 - 6.9-13.8 QB ALA 43 - H ARG 66 far 0 68 0 - 8.1-11.3 Violated in 3 structures by 0.05 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 65 + H ARG 66 OK 99 100 100 100 1.7-4.1 4.3=72, 2364/945=46...(20) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.0-11.9 HB3 LEU 93 - H ARG 66 far 0 87 0 - 8.9-14.0 HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.4-13.1 HB3 LEU 89 - H ARG 366 far 0 87 0 - 9.9-77.4 Violated in 3 structures by 0.01 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.82: QG2 VAL 88 + H ARG 66 OK 82 100 83 100 2.2-6.1 3162=80, 2.1/945=69...(20) QG1 VAL 119 - H ARG 66 far 0 87 0 - 8.5-20.6 QG1 VAL 119 - H ARG 366 far 0 87 0 - 9.8-41.8 Violated in 10 structures by 0.64 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 2.0-4.5 2767=83, 2.1/944=71...(24) QD2 LEU 86 - H ARG 66 far 0 68 0 - 6.9-10.7 QG2 ILE 100 - H ARG 66 far 0 90 0 - 8.3-17.5 HB3 LEU 96 - H ARG 66 far 0 100 0 - 8.4-15.5 QG1 VAL 77 - H ARG 66 far 0 95 0 - 8.6-15.9 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.7-12.5 QD1 LEU 93 - H ARG 366 far 0 85 0 - 9.6-47.8 Violated in 7 structures by 0.09 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 1.6-4.5 3.1/943=64, 2.1/947=61...(20) QD1 LEU 87 + H ARG 66 OK 55 85 75 87 2.8-6.2 ~8226=27, 2431/3.0=26...(13) QD1 LEU 84 + H ARG 66 OK 39 85 58 80 4.5-8.3 3027=50, 2431/3.0=23...(7) QD2 LEU 89 - H ARG 66 far 0 81 0 - 6.6-11.7 QD2 LEU 45 - H ARG 366 far 0 60 0 - 7.8-42.4 QD2 LEU 89 - H ARG 366 far 0 81 0 - 8.1-49.3 QD2 LEU 45 - H ARG 66 far 0 60 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.2-5.0 793/3.6=77, 3.1/943=76...(18) HG2 ARG 44 - H ARG 66 far 0 100 0 - 9.4-14.5 Violated in 2 structures by 0.02 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.96: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.1-6.0 8196/2767=79...(19) QD1 LEU 73 + H ARG 66 OK 47 98 58 84 4.7-7.2 2997/3027=53...(7) Violated in 3 structures by 0.03 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.88: HD2 ARG 66 + H GLU 67 OK 88 89 100 100 1.8-5.2 3.2/952=85, 1.8/2434=60...(12) HA CYS 69 - H GLU 67 far 2 97 3 - 6.2-7.2 HE2 LYS 80 - H GLU 67 far 0 71 0 - 7.7-18.1 HB2 CYS 49 - H GLU 67 far 0 71 0 - 7.8-14.9 HB2 PHE 92 - H GLU 67 far 0 100 0 - 8.2-11.4 Violated in 8 structures by 0.10 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 1.8-3.9 2.5/951=78, 2472=74...(12) HG3 GLU 60 - H GLU 67 far 0 81 0 - 8.3-12.9 HG2 GLU 114 - H GLU 67 far 0 92 0 - 8.6-36.6 HG2 GLU 76 - H GLU 67 far 0 96 0 - 9.8-16.9 HG2 GLU 85 - H GLU 67 far 0 92 0 - 9.9-14.9 Violated in 6 structures by 0.04 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 13 assignments used, quality = 0.97: QB GLU 67 + H GLU 67 OK 97 100 100 97 2.0-2.6 2479=76, 2.5/950=39...(16) HB2 PRO 112 - H GLU 67 far 0 71 0 - 4.5-33.6 HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.9-6.2 QB GLN 71 - H GLU 67 far 0 87 0 - 5.1-9.5 QB GLN 59 - H GLU 367 far 0 95 0 - 6.6-52.6 HB2 PRO 112 - H GLU 367 far 0 71 0 - 7.1-75.2 QG GLU 90 - H GLU 67 far 0 89 0 - 9.0-14.1 QG GLU 90 - H GLU 367 far 0 89 0 - 9.1-55.5 QB GLU 114 - H GLU 67 far 0 98 0 - 9.1-31.3 QB GLN 59 - H GLU 67 far 0 95 0 - 9.2-12.0 QB GLU 85 - H GLU 67 far 0 100 0 - 9.5-13.4 HG3 MET 83 - H GLU 67 far 0 65 0 - 9.6-15.0 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.9-11.8 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 4 assignments used, quality = 0.91: QB ARG 66 + H GLU 67 OK 91 98 100 93 1.6-3.6 4.0=56, 941/210=51...(12) QB ALA 61 - H GLU 67 far 0 76 0 - 6.5-9.0 HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.1-14.7 QB ALA 61 - H GLU 367 far 0 76 0 - 9.2-47.9 Violated in 7 structures by 0.06 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 5 assignments used, quality = 0.95: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.7-4.4 4.1=100 QB ALA 63 + H GLU 67 OK 44 65 90 75 4.2-5.9 2.1/214=36, 4.9/214=23...(8) QG ARG 74 - H GLU 67 far 0 97 0 - 5.7-12.2 QB ALA 63 - H GLU 367 far 0 65 0 - 8.2-47.5 Violated in 2 structures by 0.01 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.96: HB3 LEU 65 + H GLU 67 OK 96 98 100 98 4.4-6.0 943/210=75, 2381=45...(10) Violated in 14 structures by 0.42 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 3.75 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.87: QD2 LEU 68 + H GLU 67 OK 79 92 88 99 2.1-6.1 2534/217=64, 2457/950=50...(11) HG LEU 65 + H GLU 67 OK 36 99 38 96 4.9-7.2 3.0/954=58, 4.8/210=55...(10) QD2 LEU 87 - H GLU 67 far 11 89 13 - 4.6-8.5 Violated in 9 structures by 0.23 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + H GLU 67 OK 99 100 100 99 4.1-6.6 3.1/954=72, 8283/4.1=43...(13) QD1 LEU 87 + H GLU 67 OK 66 85 83 94 3.7-7.0 979/4.6=61, 2431/3.6=32...(13) QD1 LEU 84 + H GLU 67 OK 65 85 80 96 4.3-8.3 3027/210=58...(9) QD2 LEU 45 - H GLU 367 far 0 60 0 - 7.3-43.9 QD2 LEU 89 - H GLU 367 far 0 81 0 - 8.1-49.3 QD2 LEU 45 - H GLU 67 far 0 60 0 - 8.6-14.7 QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.8-12.8 Violated in 3 structures by 0.04 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.93: H CYS 69 + H LEU 68 OK 93 100 100 93 2.4-2.9 4.6=39, 2515/971=34...(13) H GLU 60 - H ALA 416 far 0 62 0 - 7.4-80.7 H GLU 60 - H ALA 116 far 0 62 0 - 7.4-23.6 H GLN 105 - H ALA 116 far 0 61 0 - 7.5-15.1 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.4-3.6 3.6=100 HA ALA 117 + H ALA 116 OK 41 42 100 99 5.1-5.4 3.0/533=75, 2.1/1693=74...(7) HA ALA 117 - H ALA 416 far 0 42 0 - 5.8-74.8 HA LEU 118 - H ALA 116 far 0 48 0 - 6.0-7.4 HA GLU 60 - H ALA 116 far 0 69 0 - 6.2-26.1 HA LEU 118 - H ALA 416 far 0 48 0 - 7.0-72.1 HA2 GLY 57 - H ALA 416 far 0 70 0 - 8.3-81.9 HA2 GLY 57 - H ALA 116 far 0 70 0 - 8.6-20.0 HA GLU 76 - H LEU 68 far 0 78 0 - 8.7-17.2 HA GLU 60 - H ALA 416 far 0 69 0 - 8.8-79.2 HA GLU 60 - H LEU 68 far 0 99 0 - 8.9-11.7 HA GLU 53 - H ALA 416 far 0 56 0 - 9.2-78.6 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 15 assignments used, quality = 0.99: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 114 + H ALA 116 OK 69 69 100 100 3.8-4.6 3874=96, 3.6/565=53...(7) HA GLU 114 - H ALA 416 far 0 69 0 - 5.4-77.7 HA ALA 63 - H LEU 68 far 0 78 0 - 5.7-7.7 HD2 PRO 58 - H ALA 416 far 0 65 0 - 6.3-79.8 HD2 PRO 58 - H ALA 116 far 0 65 0 - 6.4-18.4 HA ALA 63 - H ALA 116 far 0 49 0 - 6.5-29.1 HA TYR 52 - H ALA 416 far 0 49 0 - 7.4-75.8 HA GLU 85 - H ALA 116 far 0 70 0 - 8.4-29.2 HA ALA 63 - H ALA 416 far 0 49 0 - 8.4-74.2 HA LEU 96 - H ALA 116 far 0 64 0 - 8.5-16.2 HA GLU 85 - H ALA 416 far 0 70 0 - 8.6-70.4 HA LEU 96 - H ALA 416 far 0 64 0 - 8.9-77.2 HA TYR 52 - H ALA 116 far 0 49 0 - 9.6-20.1 HA TYR 52 - H LEU 68 far 0 78 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 2 out of 7 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 98 100 100 99 1.9-2.9 217=85, 3.3/973=57...(11) QE PHE 47 + H LEU 68 OK 27 73 63 58 3.2-14.0 91/959=28, 2531/2534=10...(8) QE PHE 47 - H LEU 368 far 4 73 5 - 4.1-59.5 HH2 TRP 72 - H LEU 68 far 0 100 0 - 8.0-10.9 QE PHE 47 - H ALA 116 far 0 46 0 - 9.4-23.8 H GLU 67 - H ALA 116 far 0 71 0 - 9.4-31.0 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.83: QE PHE 92 + H ALA 116 OK 83 98 85 100 2.1-17.9 1688/1691=79, 162/2.9=69...(21) QE PHE 92 - H ALA 416 far 10 98 10 - 2.8-58.4 HD2 HIS 51 - H ALA 416 far 0 81 0 - 7.8-72.2 QE PHE 92 - H LEU 68 far 0 68 0 - 9.8-13.0 Violated in 5 structures by 1.18 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 13 assignments used, quality = 0.95: QD PHE 92 + H ALA 116 OK 80 100 80 100 3.9-18.9 1687/1691=78, 2.2/964=70...(18) HE22 GLN 59 + H ALA 116 OK 76 99 78 100 3.8-22.8 856/2.9=80, ~850=58...(16) HE22 GLN 59 - H ALA 416 far 15 99 15 - 3.3-78.4 QD PHE 92 - H ALA 416 far 10 100 10 - 4.6-56.3 H PHE 50 - H LEU 68 far 1 40 3 - 5.5-10.1 HE22 GLN 107 - H ALA 116 far 0 78 0 - 6.7-11.0 H PHE 50 - H ALA 416 far 0 65 0 - 8.2-68.1 H LEU 96 - H ALA 416 far 0 95 0 - 8.4-74.9 QD PHE 92 - H LEU 68 far 0 71 0 - 8.9-11.1 HE22 GLN 107 - H ALA 416 far 0 78 0 - 8.9-74.8 H LEU 96 - H ALA 116 far 0 95 0 - 9.3-18.0 H LEU 96 - H LEU 68 far 0 64 0 - 9.4-16.0 H PHE 50 - H LEU 368 far 0 40 0 - 9.9-78.9 Violated in 8 structures by 0.99 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 3 out of 12 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.4-3.6 3.6=85, 2.1/1691=65...(15) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.7-2.9 3.0=100 HA LEU 65 + H LEU 68 OK 23 53 98 44 3.2-4.2 2485/4.6=29, 166/4.6=10...(4) HA GLN 59 - H ALA 116 poor 20 87 25 92 4.0-24.4 2197/2.9=38, 2196/978=25...(19) HA GLN 59 - H ALA 416 far 7 87 8 - 4.2-79.6 HA ALA 115 - H ALA 416 far 2 100 3 - 3.9-76.6 HA ALA 116 - H ALA 416 far 2 95 3 - 4.1-78.7 HA LEU 89 - H ALA 116 far 0 100 0 - 5.7-24.9 HA LEU 89 - H ALA 416 far 0 100 0 - 5.8-72.4 QA GLY 106 - H ALA 416 far 0 93 0 - 8.5-58.0 QA GLY 106 - H ALA 116 far 0 93 0 - 8.6-13.2 HA GLN 59 - H LEU 368 far 0 56 0 - 9.5-70.7 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 2 out of 10 assignments used, quality = 0.80: HA CYS 69 + H LEU 68 OK 75 78 100 96 5.1-5.5 3.0/959=94, 3.6/630=13...(5) HD2 ARG 66 + H LEU 68 OK 22 100 30 72 4.1-7.6 949/217=52, 5.5/2446=32...(4) HB2 PHE 92 - H ALA 116 far 9 69 13 - 6.0-22.7 HD2 ARG 66 - H ALA 116 far 7 71 10 - 6.0-31.1 HB2 CYS 49 - H LEU 68 far 5 95 5 - 5.7-13.0 HB2 PHE 92 - H ALA 416 far 2 69 3 - 5.5-73.9 HB2 CYS 49 - H LEU 368 far 0 95 0 - 8.5-75.9 HD2 ARG 66 - H ALA 416 far 0 71 0 - 8.6-71.6 HB2 PHE 92 - H LEU 68 far 0 99 0 - 8.8-11.8 HE2 LYS 80 - H ALA 416 far 0 64 0 - 9.9-70.6 Violated in 14 structures by 0.11 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 2 out of 9 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 1.6-4.1 809/2.9=67, 2534=67...(12) QG2 VAL 119 + H ALA 116 OK 26 65 45 89 2.9-6.3 1759/3.0=37, ~3960=29...(14) HG LEU 65 - H LEU 68 far 7 99 8 - 4.9-7.7 QD2 LEU 87 - H LEU 68 far 3 60 5 - 4.4-8.4 QG2 VAL 119 - H ALA 416 far 2 65 3 - 3.8-47.8 HG LEU 65 - H ALA 116 far 0 70 0 - 8.6-24.4 HG LEU 65 - H ALA 416 far 0 70 0 - 9.6-70.4 QD2 LEU 87 - H ALA 116 far 0 36 0 - 9.8-26.5 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 1.5-3.5 2514=62, 2.1/970=58...(11) Violated in 0 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 15 assignments used, quality = 0.96: HB3 LEU 68 + H LEU 68 OK 89 90 100 98 2.1-3.6 4.0=66, 3.1/971=48...(8) QB ALA 117 + H ALA 116 OK 67 68 100 99 4.1-4.5 1693=76, 1695/533=65...(12) QB ALA 117 - H ALA 416 far 3 68 5 - 3.6-45.0 HG3 ARG 70 - H LEU 68 far 2 100 3 - 4.8-8.2 QB ALA 63 - H LEU 68 far 0 87 0 - 5.3-7.5 QG ARG 108 - H ALA 416 far 0 72 0 - 5.7-58.3 QB ALA 63 - H ALA 116 far 0 56 0 - 6.4-23.7 QB ALA 63 - H ALA 416 far 0 56 0 - 7.1-46.4 HB2 LEU 96 - H ALA 116 far 0 64 0 - 7.2-15.8 HB2 ARG 44 - H LEU 68 far 0 60 0 - 8.2-13.4 QG ARG 108 - H ALA 116 far 0 72 0 - 8.5-11.1 HB2 LEU 96 - H ALA 416 far 0 64 0 - 8.6-77.7 QB ALA 63 - H LEU 368 far 0 87 0 - 8.8-46.1 HB2 ARG 44 - H LEU 368 far 0 60 0 - 9.5-70.8 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 28 assignments used, quality = 0.61: QB GLU 67 + H LEU 68 OK 61 73 100 83 2.1-3.5 4.0=46, 3.3/217=34...(7) QB GLU 114 - H ALA 116 poor 12 59 20 - 4.3-5.1 HB3 PRO 58 - H ALA 116 poor 12 48 25 - 3.5-20.6 HB3 PRO 58 - H ALA 416 far 5 48 10 - 3.5-80.1 HG2 PRO 109 - H ALA 116 far 2 69 3 - 4.5-6.8 QB GLU 114 - H ALA 416 far 1 59 3 - 4.2-57.9 HB2 LEU 118 - H ALA 116 far 1 48 3 - 4.0-7.4 QB GLN 59 - H ALA 416 far 0 65 0 - 4.7-60.1 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.7-5.9 QB GLN 59 - H ALA 116 far 0 65 0 - 5.1-22.3 HB2 LEU 118 - H ALA 416 far 0 48 0 - 5.4-72.4 HG2 PRO 109 - H ALA 416 far 0 69 0 - 5.8-76.6 HB2 GLU 60 - H ALA 116 far 0 38 0 - 5.9-25.5 QB GLN 105 - H ALA 116 far 0 72 0 - 6.0-15.6 QB PRO 75 - H LEU 68 far 0 98 0 - 6.3-14.5 HB2 PRO 112 - H LEU 68 far 0 100 0 - 6.5-33.0 HB2 PRO 112 - H ALA 416 far 0 72 0 - 7.8-74.7 QB GLN 59 - H LEU 368 far 0 96 0 - 8.3-51.2 QB GLU 85 - H ALA 116 far 0 44 0 - 8.3-27.4 QB GLN 105 - H ALA 416 far 0 72 0 - 8.6-59.4 HG3 PRO 97 - H ALA 116 far 0 72 0 - 8.6-17.9 HG3 PRO 98 - H ALA 116 far 0 71 0 - 8.7-20.9 QB GLU 85 - H ALA 416 far 0 44 0 - 8.9-50.6 HG3 PRO 40 - H LEU 68 far 0 95 0 - 8.9-15.6 QG PRO 126 - H ALA 116 far 0 34 0 - 9.1-19.7 HB2 PRO 112 - H LEU 368 far 0 100 0 - 9.2-73.6 HB2 GLU 60 - H ALA 416 far 0 38 0 - 9.4-80.7 QB GLU 67 - H ALA 116 far 0 46 0 - 10.0-29.5 Violated in 11 structures by 0.10 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 1 out of 23 assignments used, quality = 0.38: HG LEU 118 + H ALA 116 OK 38 64 90 66 3.9-6.5 1293/533=31, 3913/565=21...(6) HB2 LEU 65 - H LEU 68 far 15 100 15 - 5.0-6.5 HB3 GLU 113 - H ALA 116 far 6 36 18 - 5.0-6.2 HB VAL 104 - H ALA 116 far 0 56 0 - 5.5-12.8 HG LEU 118 - H ALA 416 far 0 64 0 - 5.5-75.3 QB ARG 46 - H LEU 68 far 0 76 0 - 5.8-10.0 QB ARG 46 - H LEU 368 far 0 76 0 - 6.5-54.4 HB2 LEU 93 - H ALA 116 far 0 58 0 - 6.9-20.5 HB2 LEU 65 - H ALA 116 far 0 72 0 - 7.1-26.0 HB VAL 104 - H ALA 416 far 0 56 0 - 7.1-80.2 HB2 LEU 93 - H ALA 416 far 0 58 0 - 7.3-72.5 QB ARG 123 - H ALA 416 far 0 42 0 - 7.3-53.2 HB3 GLU 113 - H LEU 68 far 0 60 0 - 8.5-32.7 HB2 GLU 53 - H LEU 368 far 0 68 0 - 8.5-78.9 HG LEU 122 - H ALA 116 far 0 64 0 - 8.7-11.1 HB2 LEU 65 - H ALA 416 far 0 72 0 - 8.8-72.5 HG LEU 122 - H ALA 416 far 0 64 0 - 9.1-73.1 HB2 ARG 74 - H LEU 68 far 0 68 0 - 9.2-13.1 HB3 GLU 81 - H ALA 116 far 0 69 0 - 9.3-33.4 HB2 GLU 53 - H ALA 416 far 0 42 0 - 9.4-79.8 HB3 GLU 81 - H ALA 416 far 0 69 0 - 9.6-70.8 HB3 GLN 101 - H ALA 116 far 0 72 0 - 9.7-15.3 HB3 GLU 113 - H ALA 416 far 0 36 0 - 9.8-77.8 Violated in 20 structures by 0.88 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 2 out of 22 assignments used, quality = 0.74: HA GLU 113 + H ALA 116 OK 64 65 100 97 3.3-4.3 575/533=49, 1623/2.9=43...(13) HA ARG 66 + H LEU 68 OK 28 44 95 67 4.0-5.2 3.6/217=38, 2446=34...(4) HA2 GLY 110 - H ALA 416 far 2 99 3 - 4.2-74.2 HD3 PRO 112 - H LEU 68 far 0 55 0 - 6.2-36.2 HA VAL 104 - H ALA 116 far 0 63 0 - 6.2-11.8 HA2 GLY 110 - H ALA 116 far 0 99 0 - 6.5-9.5 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.8-18.5 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.8-7.9 HD3 PRO 58 - H ALA 416 far 0 97 0 - 6.8-80.4 HD3 PRO 112 - H ALA 416 far 0 85 0 - 7.1-72.0 HA ARG 48 - H LEU 68 far 0 68 0 - 7.3-11.1 HD2 PRO 97 - H ALA 116 far 0 99 0 - 7.5-15.4 HA ARG 66 - H ALA 116 far 0 71 0 - 7.7-30.1 QA GLY 128 - H ALA 116 far 0 95 0 - 8.0-22.3 HA GLU 113 - H LEU 68 far 0 40 0 - 8.3-31.4 HA GLU 113 - H ALA 416 far 0 65 0 - 8.7-77.8 HA GLU 81 - H ALA 116 far 0 99 0 - 8.9-31.9 HA VAL 104 - H ALA 416 far 0 63 0 - 9.1-78.9 HA ARG 48 - H ALA 416 far 0 98 0 - 9.2-66.6 HA ARG 48 - H LEU 368 far 0 68 0 - 9.5-77.4 HA GLU 81 - H LEU 68 far 0 69 0 - 9.8-16.5 HA GLU 81 - H ALA 416 far 0 99 0 - 9.9-71.2 Violated in 2 structures by 0.03 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 3 out of 28 assignments used, quality = 0.75: QB GLU 114 + H ALA 116 OK 46 90 58 88 4.3-5.1 2.5/3874=53, 3859/565=41...(7) QB GLU 67 + H LEU 68 OK 40 46 100 87 2.1-3.5 4.0=57, 3.3/217=31...(7) HB3 PRO 58 + H ALA 116 OK 22 76 30 98 3.5-20.6 8252/3.0=43, 8257/2.9=40...(22) HB3 PRO 58 - H ALA 416 far 13 76 18 - 3.5-80.1 HB2 PRO 112 - H ALA 116 far 5 100 5 - 4.7-5.9 HG2 PRO 109 - H ALA 116 far 5 99 5 - 4.5-6.8 QB GLN 59 - H ALA 416 far 2 96 3 - 4.7-60.1 QB GLU 114 - H ALA 416 far 2 90 3 - 4.2-57.9 HB2 LEU 118 - H ALA 116 far 2 76 3 - 4.0-7.4 QB GLN 59 - H ALA 116 far 0 96 0 - 5.1-22.3 HB2 LEU 118 - H ALA 416 far 0 76 0 - 5.4-72.4 HG2 PRO 109 - H ALA 416 far 0 99 0 - 5.8-76.6 HB2 GLU 60 - H ALA 116 far 0 63 0 - 5.9-25.5 QB GLN 105 - H ALA 116 far 0 100 0 - 6.0-15.6 QB PRO 75 - H LEU 68 far 0 68 0 - 6.3-14.5 HB2 PRO 112 - H LEU 68 far 0 72 0 - 6.5-33.0 HB2 PRO 112 - H ALA 416 far 0 100 0 - 7.8-74.7 QB GLN 59 - H LEU 368 far 0 65 0 - 8.3-51.2 QB GLU 85 - H ALA 116 far 0 71 0 - 8.3-27.4 QB GLN 105 - H ALA 416 far 0 100 0 - 8.6-59.4 HG3 PRO 97 - H ALA 116 far 0 100 0 - 8.6-17.9 HG3 PRO 98 - H ALA 116 far 0 100 0 - 8.7-20.9 QB GLU 85 - H ALA 416 far 0 71 0 - 8.9-50.6 HG3 PRO 40 - H LEU 68 far 0 64 0 - 8.9-15.6 QG PRO 126 - H ALA 116 far 0 57 0 - 9.1-19.7 HB2 PRO 112 - H LEU 368 far 0 72 0 - 9.2-73.6 HB2 GLU 60 - H ALA 416 far 0 63 0 - 9.4-80.7 QB GLU 67 - H ALA 116 far 0 73 0 - 10.0-29.5 Violated in 1 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.91: QD2 LEU 62 + H ALA 116 OK 87 100 88 100 2.1-19.1 8208/2.9=88, 2.1/978=82...(26) QD1 LEU 73 + H LEU 68 OK 28 72 58 67 4.8-6.7 3115/979=61...(4) QD2 LEU 62 - H ALA 416 far 15 100 15 - 4.3-46.1 QD2 LEU 62 - H LEU 68 far 0 71 0 - 6.3-9.1 HB3 ARG 44 - H LEU 68 far 0 62 0 - 8.5-12.8 QD1 LEU 73 - H ALA 116 far 0 100 0 - 9.6-27.8 Violated in 3 structures by 0.34 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.81: QD1 LEU 62 + H ALA 116 OK 81 96 85 100 1.8-19.7 1619/2.9=87, 8310/565=59...(28) QD1 LEU 62 - H ALA 416 far 14 96 15 - 2.2-48.3 QD1 LEU 62 - H LEU 68 far 0 65 0 - 7.2-10.3 Violated in 3 structures by 1.19 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 15 assignments used, quality = 0.00: QD1 LEU 65 - H LEU 68 poor 20 72 28 - 4.6-6.9 QD1 LEU 84 - H LEU 68 poor 19 62 30 - 5.3-7.9 QD2 LEU 89 - H ALA 116 far 16 90 18 - 4.7-20.8 QD1 LEU 87 - H LEU 68 poor 14 62 58 39 3.6-7.1 2431/2446=13...(7) QD1 LEU 65 - H ALA 116 far 5 100 5 - 5.8-19.4 QD2 LEU 89 - H ALA 416 far 5 90 5 - 4.7-43.0 QD1 LEU 65 - H ALA 416 far 0 100 0 - 6.4-43.6 QD2 LEU 45 - H LEU 368 far 0 46 0 - 6.4-43.8 QD2 LEU 45 - H LEU 68 far 0 46 0 - 6.9-13.1 QD1 LEU 87 - H ALA 116 far 0 93 0 - 8.0-26.4 QD1 LEU 84 - H ALA 116 far 0 93 0 - 8.1-28.1 QD2 LEU 89 - H LEU 368 far 0 59 0 - 9.3-47.9 QD2 LEU 89 - H LEU 68 far 0 59 0 - 9.4-13.6 QD1 LEU 87 - H ALA 416 far 0 93 0 - 10.0-39.4 Violated in 17 structures by 0.35 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 9 assignments used, quality = 0.84: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.6-4.1 809/2.9=73, 2534=66...(13) QG2 VAL 119 + H ALA 116 OK 52 100 55 95 2.9-6.3 1759/3.0=46, ~3960=35...(15) HG LEU 65 - H LEU 68 far 9 72 13 - 4.9-7.7 QD2 LEU 87 - H LEU 68 far 4 51 8 - 4.4-8.4 QG2 VAL 119 - H ALA 416 far 2 100 3 - 3.8-47.8 HG LEU 65 - H ALA 116 far 0 100 0 - 8.6-24.4 HG LEU 65 - H ALA 416 far 0 100 0 - 9.6-70.4 QD2 LEU 87 - H ALA 116 far 0 81 0 - 9.8-26.5 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 7 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 2.9=100 QB ALA 116 - H ALA 416 far 2 100 3 - 4.2-49.5 HG3 GLN 91 - H LEU 68 far 0 38 0 - 7.2-10.4 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.3-10.8 HG3 GLN 91 - H ALA 116 far 0 63 0 - 9.1-24.0 QB ALA 116 - H LEU 68 far 0 71 0 - 9.6-23.4 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.4-2.9 1691=88, 2.9/565=53...(17) HG LEU 62 + H ALA 116 OK 36 99 38 97 2.6-24.5 2.1/978=37, 3.0/2297=31...(22) HG LEU 62 - H ALA 416 far 10 99 10 - 3.7-77.0 QB ALA 115 - H ALA 416 far 0 100 0 - 5.1-47.8 HG LEU 62 - H LEU 68 far 0 69 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 17 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 4.1-4.5 1693=92, 1695/533=73...(12) HB3 LEU 68 + H LEU 68 OK 67 68 100 98 2.1-3.6 4.0=79, 3.1/2514=37...(8) QB ALA 117 - H ALA 416 far 5 100 5 - 3.6-45.0 HG3 ARG 70 - H LEU 68 far 2 71 3 - 4.8-8.2 QB ALA 63 - H LEU 68 far 0 44 0 - 5.3-7.5 QG ARG 108 - H ALA 416 far 0 100 0 - 5.7-58.3 QB ALA 63 - H ALA 116 far 0 71 0 - 6.4-23.7 QB ALA 63 - H ALA 416 far 0 71 0 - 7.1-46.4 HB2 LEU 96 - H ALA 116 far 0 83 0 - 7.2-15.8 HB3 LYS 80 - H LEU 68 far 0 42 0 - 7.7-16.2 HB2 ARG 44 - H LEU 68 far 0 49 0 - 8.2-13.4 QG ARG 108 - H ALA 116 far 0 100 0 - 8.5-11.1 HB2 LEU 96 - H ALA 416 far 0 83 0 - 8.6-77.7 QB ALA 63 - H LEU 368 far 0 44 0 - 8.8-46.1 HB2 ARG 44 - H LEU 368 far 0 49 0 - 9.5-70.8 HB3 LYS 80 - H ALA 116 far 0 68 0 - 9.6-33.3 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.94: HB2 CYS 69 + H CYS 69 OK 94 96 100 98 2.1-3.5 1.8/986=73, 2552=70...(10) HB3 PHE 50 - H CYS 69 far 0 71 0 - 5.8-8.7 HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.1-10.1 HG2 MET 83 - H CYS 69 far 0 99 0 - 8.0-11.2 HD3 ARG 44 - H CYS 369 far 0 85 0 - 9.7-71.0 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.97: HB3 CYS 69 + H CYS 69 OK 97 99 100 98 2.2-3.6 1.8/984=72, 2545=72...(9) HG2 PRO 112 - H CYS 69 far 8 78 10 - 3.3-36.1 HG2 PRO 112 - H CYS 369 far 0 78 0 - 7.9-73.1 Violated in 12 structures by 0.04 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 2 out of 10 assignments used, quality = 0.88: QB GLU 67 + H CYS 69 OK 72 97 88 85 4.3-5.5 4.0/959=47, 2.5/2246=28...(6) HB2 LEU 68 + H CYS 69 OK 56 57 100 97 2.4-4.2 4.2=72, 3.1/2515=49...(8) QB GLN 71 - H CYS 69 far 12 99 13 - 4.1-6.6 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.0-8.9 HG3 MET 83 - H CYS 69 far 0 89 0 - 8.4-11.4 QG GLU 53 - H CYS 369 far 0 83 0 - 9.1-57.5 HG3 PRO 40 - H CYS 69 far 0 78 0 - 9.4-17.3 QB GLN 59 - H CYS 369 far 0 76 0 - 9.5-49.1 QB GLU 85 - H CYS 69 far 0 97 0 - 9.7-11.3 QG GLU 90 - H CYS 69 far 0 99 0 - 9.8-12.4 Violated in 5 structures by 0.02 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 3 assignments used, quality = 0.93: HD3 ARG 70 + H ARG 70 OK 78 78 100 100 2.0-5.2 3.0/2607=54, 3.2/989=53...(18) HA CYS 69 + H ARG 70 OK 68 68 100 100 3.2-3.6 3.6=100 HD3 ARG 108 - H ARG 70 far 0 100 0 - 8.3-39.8 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 2 out of 6 assignments used, quality = 0.91: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.0-2.5 3.2=94, 2.5/2607=35...(16) QG PRO 75 + H ARG 70 OK 27 98 40 70 3.1-9.1 ~2688=19, ~2687=19...(13) QB GLU 76 - H ARG 70 far 0 100 0 - 6.6-12.6 HB2 GLU 113 - H ARG 70 far 0 81 0 - 6.7-36.1 HB2 GLU 81 - H ARG 70 far 0 87 0 - 9.1-14.3 QB GLN 82 - H ARG 70 far 0 100 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 97 100 98 100 2.5-5.0 2996/3.0=74, 8321=69...(16) ?HB3 LEU 73 + H ARG 70 OK 84 95 100 88 3.6-4.9 2573/3.2=37, 2572/4.6=31...(11) QD1 LEU 87 + H ARG 70 OK 77 100 95 81 2.6-5.6 3117/8249=33...(13) QD1 LEU 65 - H ARG 70 far 0 95 0 - 5.7-8.6 QD2 LEU 89 - H ARG 70 far 0 100 0 - 6.9-12.9 QD2 LEU 45 - H ARG 370 far 0 97 0 - 9.5-46.4 QD2 LEU 45 - H ARG 70 far 0 97 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 70 OK 100 100 100 100 3.6-4.9 2555/3.6=85...(13) QD2 LEU 68 + H ARG 70 OK 45 73 78 79 3.6-6.7 5.0/194=50, 2530/97=33...(6) QD1 LEU 93 - H ARG 70 far 0 97 0 - 9.0-16.1 Violated in 4 structures by 0.02 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.90: ?HB3 LEU 73 + H ARG 70 OK 80 99 100 81 3.6-4.9 2554/3.6=47...(3) QG2 VAL 88 + H ARG 70 OK 49 100 53 93 3.8-9.3 8235/194=51, 8237/97=46...(8) 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 2 assignments used, quality = 0.69: HB3 TRP 72 + H ARG 74 OK 69 100 70 99 5.4-7.5 1.8/2647=71, 2641/289=69...(6) HD3 ARG 78 - H ARG 74 poor 11 100 28 42 5.3-12.0 2802/1739=31...(3) Violated in 20 structures by 1.42 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.96: QD ARG 74 + H ARG 74 OK 87 98 98 91 2.6-4.7 1270/4.0=44, 2653/3.0=42...(10) HD3 PRO 75 + H ARG 74 OK 66 68 100 97 1.5-3.7 1.8/313=56, 2704=42...(16) HD2 ARG 70 - H ARG 74 poor 17 73 23 - 2.3-6.4 HD2 ARG 44 - H ARG 74 far 0 81 0 - 9.5-15.5 Violated in 3 structures by 0.04 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 7 assignments used, quality = 0.99: QG PRO 75 + H ARG 74 OK 94 98 98 98 3.0-4.5 2.2/2704=68, 2.2/2706=68...(9) QB ARG 70 + H ARG 74 OK 86 89 98 99 2.8-4.9 2.5/314=68, 2.5/997=62...(11) QB GLU 76 - H ARG 74 far 10 100 10 - 3.6-8.1 HB2 GLU 81 - H ARG 74 far 0 87 0 - 5.6-13.5 QB GLN 82 - H ARG 74 far 0 100 0 - 6.2-10.0 HB2 GLU 113 - H ARG 74 far 0 81 0 - 9.6-41.3 HB2 PRO 109 - H ARG 74 far 0 100 0 - 9.9-39.5 Violated in 1 structures by 0.03 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 13 assignments used, quality = 0.95: QE MET 83 + H ARG 74 OK 74 100 83 90 1.9-5.8 8123/4.6=35...(13) HB3 ARG 74 + H ARG 74 OK 60 63 100 96 2.5-4.1 4.0=75, 3.2/994=31...(10) HG2 ARG 70 + H ARG 74 OK 50 71 73 97 3.9-6.9 1.8/997=63, 3659=48...(9) QB LEU 84 - H ARG 74 far 5 93 5 - 4.7-8.1 HB2 ARG 108 - H ARG 74 far 2 99 3 - 3.9-41.1 HG2 ARG 78 - H ARG 74 far 0 100 0 - 5.8-12.6 QD LYS 80 - H ARG 74 far 0 63 0 - 6.1-10.7 HB2 LEU 86 - H ARG 74 far 0 100 0 - 8.2-11.5 HB3 GLU 41 - H ARG 74 far 0 68 0 - 8.3-22.6 QB ARG 48 - H ARG 374 far 0 95 0 - 8.5-60.6 HG3 PRO 109 - H ARG 74 far 0 81 0 - 8.9-39.9 QB ARG 48 - H ARG 74 far 0 95 0 - 9.3-14.7 Violated in 2 structures by 0.01 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 2 out of 6 assignments used, quality = 0.85: HG3 ARG 70 + H ARG 74 OK 81 90 95 94 2.4-6.0 1.8/3659=36, 3.9/314=34...(16) ?HB3 LEU 73 + H ARG 74 OK 23 56 100 41 1.6-3.0 2678/2704=13...(5) QG ARG 108 - H ARG 74 far 5 90 5 - 3.4-38.5 HB3 ARG 78 - H ARG 74 far 0 90 0 - 4.9-11.8 HB3 LEU 68 - H ARG 74 far 0 60 0 - 7.1-11.3 QB ALA 63 - H ARG 74 far 0 100 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 1.6-3.9 4.6=78, 1.8/999=74...(11) ?HB3 LEU 73 + H ARG 74 OK 85 91 100 93 1.6-3.0 752/289=40, 235/3.6=37...(12) 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 4 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 1.6-3.0 2681/2704=64...(14) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.6-10.2 QD1 LEU 93 - H ARG 74 far 0 97 0 - 9.5-18.0 QD1 LEU 118 - H ARG 74 far 0 95 0 - 9.9-32.1 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 3.7-4.8 1790=83, 1783/3.6=81...(12) Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 3.0-4.8 1929=83, 1928/289=75...(12) ?HB3 LEU 73 + H ARG 74 OK 24 39 100 63 1.6-3.0 1777/1001=20, 237/3.6=19...(8) QD2 LEU 62 - H ARG 74 far 0 96 0 - 8.3-13.3 HB3 ARG 44 - H ARG 74 far 0 81 0 - 8.9-15.3 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 5 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 95 97 100 98 1.6-3.0 2683/2706=36...(18) HG LEU 73 + H ARG 74 OK 72 73 100 98 3.8-5.3 3.0/999=56, 2.1/1001=56...(10) QD1 LEU 84 + H ARG 74 OK 60 63 98 97 1.6-5.4 2996/314=38...(16) QD1 LEU 87 - H ARG 74 poor 12 63 35 56 3.6-7.7 3133/1001=27...(4) QD1 LEU 65 - H ARG 74 far 0 93 0 - 8.7-12.4 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 6 assignments used, quality = 0.82: QG2 VAL 77 + H ARG 74 OK 69 100 75 92 2.5-9.1 1739=75, 1741/292=42...(5) ?HB3 LEU 73 + H ARG 74 OK 44 100 100 44 1.6-3.0 8187/1001=23...(3) QD2 LEU 86 - H ARG 74 far 10 100 10 - 4.9-8.9 QG1 VAL 77 - H ARG 74 far 7 96 8 - 3.8-9.9 QG1 VAL 88 - H ARG 74 far 0 90 0 - 7.3-11.3 QQG VAL 104 - H ARG 74 far 0 85 0 - 7.4-23.1 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 4 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.4-4.4 1.8/1011=78, 2737=69...(9) HG2 GLU 85 - H GLU 76 far 0 95 0 - 6.2-15.3 HG2 GLU 114 - H GLU 76 far 0 95 0 - 7.0-45.6 HG2 GLU 67 - H GLU 76 far 0 100 0 - 9.6-16.3 Violated in 4 structures by 0.04 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.99: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 2.9-4.6 1741=82, 1737/294=68...(13) QG1 VAL 77 + H GLU 76 OK 84 100 85 100 2.8-5.7 2.1/1741=66, 2763/294=59...(9) ?HB3 LEU 73 - H GLU 76 far 12 100 13 - 4.9-8.3 QD2 LEU 86 - H GLU 76 far 2 99 3 - 5.3-11.9 QG1 VAL 88 - H GLU 76 far 0 98 0 - 9.3-15.0 QD2 LEU 86 - H GLU 376 far 0 99 0 - 9.8-46.4 Violated in 4 structures by 0.03 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 2 out of 5 assignments used, quality = 0.92: QD1 LEU 84 + H GLU 76 OK 78 99 80 99 3.7-9.4 3007/3.5=78, 3006/310=71...(7) ?HB3 LEU 73 + H GLU 76 OK 65 96 73 93 4.9-8.3 2683/310=46, 2695/3.5=41...(7) QD1 LEU 87 - H GLU 76 far 7 99 8 - 6.1-10.7 QD1 LEU 65 - H GLU 76 far 0 99 0 - 9.9-15.1 QD2 LEU 89 - H GLU 76 far 0 98 0 - 10.0-16.5 Violated in 9 structures by 0.40 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 2 out of 5 assignments used, quality = 0.70: HG3 ARG 70 + H GLU 76 OK 47 87 65 84 2.7-9.6 2604/292=35, 2682/310=31...(10) HB3 ARG 78 + H GLU 76 OK 43 87 53 94 4.3-7.4 1729/1741=64, 4.0/296=60...(5) HB3 LYS 80 - H GLU 76 far 17 96 18 - 3.8-11.8 ?HB3 LEU 73 - H GLU 76 poor 9 61 35 44 4.9-8.3 2682/310=18...(5) QG ARG 108 - H GLU 76 far 4 87 5 - 4.2-40.7 Violated in 9 structures by 0.55 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.1-2.8 3.1=100 QG PRO 75 + H GLU 76 OK 63 76 100 82 2.0-4.5 2.2/310=39, 4.8=33...(9) QB GLN 82 - H GLU 76 far 5 97 5 - 2.0-10.6 HB2 GLU 81 - H GLU 76 far 2 100 3 - 4.0-14.0 HB2 GLU 113 - H GLU 76 far 0 99 0 - 8.4-44.3 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 5 assignments used, quality = 0.99: HG3 GLU 76 + H GLU 76 OK 99 100 100 100 1.9-4.5 1.8/1005=74, 2743/3.0=72...(8) HG2 PRO 40 - H GLU 76 far 2 78 3 - 2.9-25.0 HG2 GLU 41 - H GLU 76 far 0 65 0 - 5.8-25.1 QB GLN 107 - H GLU 76 far 0 97 0 - 8.3-35.9 HG3 GLU 114 - H GLU 76 far 0 85 0 - 8.4-44.4 Violated in 8 structures by 0.07 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 8 assignments used, quality = 0.79: HB3 ARG 74 + H GLU 76 OK 70 100 78 91 2.7-7.1 2672/296=45, 2693/3.5=37...(6) QE MET 83 + H GLU 76 OK 30 76 63 64 2.8-8.0 1643/3.5=41, 1647/296=11...(8) HG2 ARG 78 - H GLU 76 poor 13 63 20 - 3.2-6.8 HG LEU 84 - H GLU 76 far 2 78 3 - 3.2-12.6 HG3 PRO 112 - H GLU 76 far 0 71 0 - 7.7-45.0 HB3 GLU 41 - H GLU 76 far 0 100 0 - 7.7-24.0 HG LEU 86 - H GLU 76 far 0 98 0 - 8.1-14.5 HG LEU 87 - H GLU 76 far 0 96 0 - 9.1-12.6 Violated in 13 structures by 0.65 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 - H GLU 76 far 2 100 3 - 2.1-11.7 QB ARG 66 - H GLU 76 far 0 97 0 - 6.2-13.4 HB3 PRO 109 - H GLU 76 far 0 93 0 - 9.7-43.7 Violated in 19 structures by 3.54 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.56: HG2 GLU 76 + H VAL 77 OK 56 57 100 98 1.8-4.2 2779/2763=63...(7) Violated in 2 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.4-3.9 2.1/1737=75, 2774=72...(10) HB2 MET 83 - H VAL 77 far 0 83 0 - 5.6-9.6 HG3 GLU 81 - H VAL 77 far 0 83 0 - 6.1-13.4 HG3 GLU 113 - H VAL 77 far 0 73 0 - 7.0-46.0 HG3 GLU 41 - H VAL 77 far 0 99 0 - 9.2-25.5 Violated in 19 structures by 0.17 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 99 100 100 99 1.9-3.9 3.9=81, 3.1/294=63...(7) QG PRO 75 + H VAL 77 OK 60 98 83 74 2.5-6.0 4.8/294=37, 2.2/304=37...(4) QB GLN 82 - H VAL 77 far 10 100 10 - 1.5-9.9 HB2 GLU 81 - H VAL 77 far 4 87 5 - 4.0-13.1 QB ARG 70 - H VAL 77 far 0 89 0 - 6.5-9.3 HB2 GLU 113 - H VAL 77 far 0 81 0 - 8.0-45.8 HB2 PRO 109 - H VAL 77 far 0 100 0 - 9.8-42.9 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.77: HG2 ARG 78 + H VAL 77 OK 77 83 100 93 2.6-4.5 1730/1737=52...(6) QE MET 83 - H VAL 77 poor 18 71 58 44 3.2-8.1 1645/1019=21...(3) QB LEU 84 - H VAL 77 far 5 99 5 - 3.4-10.5 QD LYS 80 - H VAL 77 far 2 99 3 - 5.0-10.2 HG2 ARG 70 - H VAL 77 far 0 100 0 - 5.9-10.4 HB2 ARG 108 - H VAL 77 far 0 92 0 - 7.1-44.5 HG LEU 89 - H VAL 77 far 0 89 0 - 8.4-19.3 HB2 LEU 86 - H VAL 77 far 0 90 0 - 8.7-15.1 HG3 PRO 109 - H VAL 77 far 0 100 0 - 9.1-41.9 Violated in 15 structures by 0.29 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.94: HB3 ARG 78 + H VAL 77 OK 94 100 95 99 4.0-5.3 1026/295=69...(7) HG3 ARG 70 - H VAL 77 far 5 100 5 - 4.8-9.4 QG ARG 108 - H VAL 77 far 2 100 3 - 4.2-41.4 ?HB3 LEU 73 - H VAL 77 far 1 58 3 - 5.5-9.7 QB ALA 63 - H VAL 77 far 0 87 0 - 8.0-16.6 Violated in 19 structures by 0.63 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 3.3-4.9 1.8/1021=75, 3.9/1026=70...(14) HE2 LYS 80 - H ARG 78 far 12 93 13 - 4.0-10.1 HD3 ARG 66 - H ARG 78 far 2 60 3 - 4.7-18.2 HD2 ARG 66 - H ARG 78 far 0 78 0 - 6.3-19.0 Violated in 9 structures by 0.09 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 2.6-5.1 1.8/1020=83, 3.9/1026=73...(12) HB3 TRP 72 - H ARG 78 far 0 100 0 - 8.9-15.4 Violated in 9 structures by 0.09 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.66: HG2 MET 83 + H ARG 78 OK 66 100 73 91 3.0-11.5 2823/1026=50...(6) Violated in 17 structures by 1.70 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.95: HG2 GLU 76 + H ARG 78 OK 95 100 100 95 2.6-5.9 2744/300=56, 2737/296=53...(5) HG2 GLU 81 - H ARG 78 far 3 68 5 - 5.7-12.6 HG2 GLU 85 - H ARG 78 far 2 100 3 - 4.8-13.7 HG2 GLU 114 - H ARG 78 far 0 100 0 - 7.0-46.2 Violated in 16 structures by 0.40 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 100 3.2-4.2 2759=84, 2.1/1738=68...(8) HG3 GLU 41 - H ARG 78 far 0 99 0 - 9.6-25.2 Violated in 11 structures by 0.09 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 10 assignments used, quality = 0.88: HG2 ARG 78 + H ARG 78 OK 82 83 100 99 1.8-3.3 2.9/1026=48, 272/3.0=39...(14) QE MET 83 + H ARG 78 OK 33 71 60 77 3.1-8.8 3.3/1022=28...(11) QB LEU 84 - H ARG 78 far 2 99 3 - 3.7-9.9 QD LYS 80 - H ARG 78 far 0 99 0 - 4.8-9.4 HG2 ARG 70 - H ARG 78 far 0 100 0 - 6.3-10.9 HB2 ARG 108 - H ARG 78 far 0 92 0 - 6.6-43.4 HB2 LEU 86 - H ARG 78 far 0 90 0 - 7.6-15.7 HG LEU 89 - H ARG 78 far 0 89 0 - 8.2-18.4 HG3 PRO 109 - H ARG 78 far 0 100 0 - 9.5-42.4 Violated in 1 structures by 0.03 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 100 2.6-3.8 4.0=65, 1729/1738=45...(14) QG ARG 108 - H ARG 78 far 2 100 3 - 4.0-40.4 HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.0-9.1 HG3 ARG 70 - H ARG 78 far 0 100 0 - 6.0-9.5 QB ALA 63 - H ARG 78 far 0 71 0 - 7.2-16.5 Violated in 4 structures by 0.03 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.5-3.4 1738=84, 1737/295=57...(17) QG1 VAL 77 + H ARG 78 OK 95 96 100 99 3.3-4.4 2.1/1738=58, 2.1/1024=57...(12) QD2 LEU 86 - H ARG 78 far 0 100 0 - 5.7-11.9 QG1 VAL 88 - H ARG 78 far 0 90 0 - 9.2-14.2 QQG VAL 104 - H ARG 78 far 0 85 0 - 9.6-24.8 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 6 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 100 100 100 100 1.7-2.5 1737=88, 2.1/1016=49...(18) QG1 VAL 77 + H VAL 77 OK 94 96 100 99 2.0-3.9 2.1/1737=58, 2.1/1016=49...(13) QD2 LEU 86 - H VAL 77 far 0 100 0 - 5.0-12.4 QG1 VAL 88 - H VAL 77 far 0 90 0 - 9.5-14.1 QQG VAL 104 - H VAL 77 far 0 85 0 - 9.7-25.6 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 2 out of 5 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 1.7-5.0 1.8/1030=81, 3.9/1035=69...(11) HE2 LYS 80 + H SER 79 OK 47 93 60 85 4.2-7.9 1039/4.6=40, 2877/3.0=33...(6) HD2 ARG 66 - H SER 79 far 2 78 3 - 5.0-19.4 HD3 ARG 66 - H SER 79 far 2 60 3 - 4.3-19.0 HE2 LYS 80 - H SER 379 far 0 93 0 - 6.2-66.5 Violated in 2 structures by 0.01 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.95: HD3 ARG 78 + H SER 79 OK 95 96 100 99 2.7-5.0 3.9/1035=67, 3.0/2830=63...(9) QB PRO 40 - H SER 79 far 0 73 0 - 8.9-20.2 Violated in 9 structures by 0.09 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.36: QG GLN 82 + H SER 79 OK 36 63 73 78 2.2-7.7 1056/322=45, 2934=40...(4) HG2 GLU 113 - H SER 79 far 0 99 0 - 5.2-42.8 QG GLN 82 - H SER 379 far 0 63 0 - 8.2-52.7 Violated in 16 structures by 1.36 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 3 57 5 - 3.8-10.0 Violated in 20 structures by 4.73 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 - H SER 79 far 2 81 3 - 5.1-7.6 QB ARG 66 - H SER 79 far 0 98 0 - 5.7-15.3 HB2 LYS 80 - H SER 379 far 0 81 0 - 9.7-67.5 Violated in 20 structures by 3.07 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 10 assignments used, quality = 0.99: HG2 ARG 78 + H SER 79 OK 98 99 100 99 1.9-4.6 2.9/1035=57, 2830=51...(9) QE MET 83 + H SER 79 OK 49 97 58 89 3.0-7.2 1648/349=30...(11) QD LYS 80 - H SER 79 far 8 81 10 - 4.9-7.6 QB LEU 84 - H SER 79 far 2 99 3 - 5.0-9.2 HB2 ARG 108 - H SER 79 far 0 100 0 - 5.2-40.3 HG2 ARG 70 - H SER 79 far 0 87 0 - 5.4-12.3 QD LYS 80 - H SER 379 far 0 81 0 - 6.8-47.3 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.0-14.6 HB2 LEU 62 - H SER 79 far 0 97 0 - 9.1-19.4 Violated in 14 structures by 0.19 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.84: HB3 ARG 78 + H SER 79 OK 84 87 100 97 1.7-3.2 3.0/328=61, 4.6=46...(9) QG ARG 108 - H SER 79 far 2 87 3 - 3.5-37.6 HG3 ARG 70 - H SER 79 far 0 87 0 - 5.3-10.6 HB3 LYS 80 - H SER 79 far 0 96 0 - 6.2-7.4 HB3 LYS 80 - H SER 379 far 0 96 0 - 8.9-68.6 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 2 out of 6 assignments used, quality = 0.93: QG2 VAL 77 + H SER 79 OK 90 96 95 99 1.9-6.0 1729/1035=76, 2766=67...(9) QG1 VAL 77 + H SER 79 OK 23 100 25 93 4.3-7.4 2.1/2766=62, 4.3/321=59...(6) QD2 LEU 86 - H SER 79 far 5 99 5 - 5.8-11.1 QG1 VAL 88 - H SER 79 far 0 98 0 - 7.4-14.0 QQG VAL 104 - H SER 79 far 0 68 0 - 9.3-22.7 Violated in 15 structures by 0.43 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 1.8-4.6 1.8/1039=83, 2895=64...(12) HE3 LYS 80 - H LYS 380 far 0 99 0 - 8.9-69.8 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 4 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-3.7 1.8/1037=75, 285/3.0=63...(14) HD2 ARG 78 - H LYS 80 far 13 87 15 - 5.2-8.7 HD2 ARG 66 - H LYS 80 far 2 99 3 - 5.9-17.2 HE2 LYS 80 - H LYS 380 far 0 100 0 - 7.9-69.7 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 3 out of 12 assignments used, quality = 0.98: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.7-3.9 2.5/1039=60, 5.1=58...(13) QE MET 83 + H LYS 80 OK 55 87 70 91 2.1-7.7 8127/3.0=42, 1650=42...(8) QB LEU 84 + H LYS 80 OK 40 100 48 84 3.9-7.8 284/3.0=27, ~2861=25...(9) HB2 ARG 108 - H LYS 80 far 2 99 3 - 1.7-37.8 HG2 ARG 70 - H LYS 80 far 2 97 3 - 5.2-11.3 HG2 ARG 78 - H LYS 80 far 2 95 3 - 5.7-8.4 HB2 LEU 86 - H LYS 80 far 0 98 0 - 6.9-13.4 HG LEU 89 - H LYS 80 far 0 73 0 - 8.0-15.6 HG3 PRO 109 - H LYS 80 far 0 99 0 - 8.5-38.0 QD LYS 80 - H LYS 380 far 0 93 0 - 9.1-50.2 HB2 LEU 62 - H LYS 80 far 0 100 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 2.2-4.3 730/3.0=82, 5.1=82...(9) ?HB3 LEU 73 - H LYS 80 far 2 97 3 - 6.1-9.0 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 6 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.2-3.6 4.0=100 HB3 ARG 78 - H LYS 80 poor 18 87 33 62 5.7-7.5 1035/4.6=53, 1645/1650=20 QG ARG 108 - H LYS 80 far 4 87 5 - 3.2-35.3 HG3 ARG 70 - H LYS 80 far 2 87 3 - 5.1-9.7 QB ALA 117 - H LYS 380 far 0 96 0 - 9.6-36.9 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.0=100 QB ARG 66 - H LYS 80 far 11 87 13 - 5.5-13.8 HB3 PRO 109 - H LYS 80 far 0 99 0 - 8.8-38.6 HB3 PRO 112 - H LYS 380 far 0 60 0 - 9.3-74.3 HB3 PRO 112 - H LYS 80 far 0 60 0 - 9.5-39.7 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 1.9-5.0 2.5/2896=75, 3.6/1047=72...(11) HD2 ARG 78 - H GLU 81 far 17 100 18 - 6.2-10.2 HE2 LYS 80 - H GLU 381 far 2 81 3 - 6.0-71.1 HD3 ARG 66 - H GLU 81 far 2 78 3 - 6.0-17.3 HD2 ARG 66 - H GLU 81 far 2 60 3 - 5.7-16.7 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 6 assignments used, quality = 0.74: QD1 LEU 84 + H GLU 81 OK 74 100 75 98 3.9-6.3 2860/1049=50...(8) QD2 LEU 89 - H GLU 81 far 2 100 3 - 4.1-13.3 QD1 LEU 87 - H GLU 81 far 2 100 3 - 5.9-9.7 QD2 LEU 89 - H GLU 381 far 0 100 0 - 7.8-45.1 QD1 LEU 65 - H GLU 81 far 0 95 0 - 9.1-14.8 Violated in 18 structures by 1.04 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.5-4.8 3.0/1049=84, 3.0/1048=74...(6) HG3 LYS 80 - H GLU 381 far 0 99 0 - 9.4-71.2 Violated in 9 structures by 0.11 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 1.7-4.3 1.8/1049=89, 4.7=52...(9) QG ARG 108 - H GLU 81 far 7 87 8 - 5.0-33.5 HB3 ARG 78 - H GLU 81 far 2 87 3 - 4.9-9.3 HG3 ARG 70 - H GLU 81 far 0 87 0 - 6.3-11.3 HB3 LYS 80 - H GLU 381 far 0 96 0 - 7.7-71.8 QB ALA 117 - H GLU 381 far 0 96 0 - 9.2-37.9 Violated in 14 structures by 0.17 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 9 assignments used, quality = 0.75: HB2 LYS 80 + H GLU 81 OK 75 83 100 91 2.0-4.0 1.8/1048=51, 3.0/1047=30...(7) HB2 ARG 74 - H GLU 81 far 2 63 3 - 3.4-12.3 HB3 GLU 113 - H GLU 81 far 0 71 0 - 6.2-37.8 HB3 GLU 113 - H GLU 381 far 0 71 0 - 6.3-72.9 HB3 PRO 112 - H GLU 81 far 0 92 0 - 8.1-38.4 HB3 PRO 112 - H GLU 381 far 0 92 0 - 8.2-75.5 HB2 LYS 80 - H GLU 381 far 0 83 0 - 8.7-72.2 HB3 PRO 109 - H GLU 81 far 0 99 0 - 9.3-36.9 HB3 PRO 109 - H GLU 381 far 0 99 0 - 9.6-67.2 Violated in 11 structures by 0.20 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 2 out of 9 assignments used, quality = 0.87: HB2 GLU 81 + H GLU 81 OK 79 87 100 91 2.2-3.6 3.7=56, 3.0/1051=40...(7) QB GLN 82 + H GLU 81 OK 37 100 58 65 3.7-5.6 3.4/339=34, 4.0/350=22...(5) QG PRO 75 - H GLU 81 far 5 98 5 - 2.6-11.3 QB GLU 76 - H GLU 81 far 2 100 3 - 4.2-11.7 HB2 GLU 113 - H GLU 81 far 0 81 0 - 5.3-38.9 QB ARG 70 - H GLU 81 far 0 89 0 - 5.4-11.5 HB2 GLU 81 - H GLU 381 far 0 87 0 - 5.6-73.3 HB2 GLU 113 - H GLU 381 far 0 81 0 - 6.3-74.4 QB GLN 82 - H GLU 381 far 0 100 0 - 7.8-49.9 Violated in 10 structures by 0.12 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.81: HG3 GLU 81 + H GLU 81 OK 81 83 100 97 1.8-4.4 1.8/2912=59, 1375/2.9=49...(7) HB2 MET 83 - H GLU 81 far 8 83 10 - 4.4-7.5 HG3 GLU 113 - H GLU 81 far 6 73 8 - 4.1-39.9 HB VAL 77 - H GLU 81 far 0 98 0 - 5.9-12.1 HG3 GLU 113 - H GLU 381 far 0 73 0 - 6.3-75.3 HG3 GLU 81 - H GLU 381 far 0 83 0 - 8.4-74.1 Violated in 6 structures by 0.11 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 98 99 100 99 2.0-4.5 1.8/1051=75, 2912=69...(7) QG GLN 82 + H GLU 81 OK 53 83 80 79 3.3-6.0 4.2/339=40, 4.5/350=30...(7) QG GLN 82 - H GLU 381 far 0 83 0 - 6.2-51.3 QG GLN 105 - H GLU 81 far 0 71 0 - 6.7-24.1 HG2 GLU 81 - H GLU 381 far 0 99 0 - 7.5-75.7 QG GLN 107 - H GLU 81 far 0 95 0 - 7.7-27.6 Violated in 4 structures by 0.02 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.2-3.6 3.6=100 HA2 GLY 110 - H GLN 82 far 0 68 0 - 7.3-41.7 HA2 GLY 110 - H GLN 382 far 0 68 0 - 8.5-69.0 HA GLU 81 - H GLN 382 far 0 96 0 - 8.6-70.8 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 4 assignments used, quality = 0.76: HE2 LYS 80 + H GLN 82 OK 76 95 85 95 4.1-8.2 2871/1060=61...(8) HE2 LYS 80 - H GLN 382 far 2 95 3 - 4.4-69.0 HD2 ARG 66 - H GLN 82 far 0 100 0 - 7.6-17.4 HA CYS 69 - H GLN 82 far 0 78 0 - 8.7-13.8 Violated in 12 structures by 0.53 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: QB PRO 40 - H GLN 82 far 0 100 0 - 9.2-24.0 Violated in 20 structures by 8.11 A. Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.64: QG GLN 82 + H GLN 82 OK 64 81 100 80 1.9-3.8 4.2=46, 1031/322=30...(4) QG GLN 82 - H GLN 382 far 0 81 0 - 7.2-54.2 HG2 GLU 113 - H GLN 82 far 0 100 0 - 7.8-39.5 QB GLU 90 - H GLN 82 far 0 100 0 - 8.0-12.6 HG2 GLU 113 - H GLN 382 far 0 100 0 - 9.1-72.0 QG GLN 107 - H GLN 82 far 0 63 0 - 9.5-28.4 Violated in 5 structures by 0.06 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 4 85 5 - 4.5-7.9 HG2 GLU 76 - H GLN 82 far 0 90 0 - 6.1-13.1 QG GLN 105 - H GLN 82 far 0 60 0 - 6.8-24.1 HG2 GLU 114 - H GLN 382 far 0 85 0 - 7.4-68.5 HG2 GLU 85 - H GLN 382 far 0 85 0 - 7.7-72.8 HG2 GLU 114 - H GLN 82 far 0 85 0 - 8.1-40.3 Violated in 20 structures by 2.47 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 98 99 100 99 1.8-4.3 2914=68, 3.0/1062=64...(7) HB2 MET 83 + H GLN 82 OK 25 99 33 79 4.1-6.1 4.0/338=48, 1.8/1061=28...(7) HG3 GLU 113 - H GLN 82 far 0 100 0 - 6.3-40.9 HG3 GLU 81 - H GLN 382 far 0 99 0 - 7.9-72.0 HG3 GLU 113 - H GLN 382 far 0 100 0 - 8.3-73.1 Violated in 9 structures by 0.08 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 5 assignments used, quality = 0.00: HB2 ARG 74 - H GLN 82 far 0 92 0 - 6.2-12.3 HB3 GLU 113 - H GLN 382 far 0 96 0 - 7.1-70.7 HB3 GLU 113 - H GLN 82 far 0 96 0 - 8.5-38.7 HB3 PRO 112 - H GLN 82 far 0 100 0 - 9.0-39.7 HB3 PRO 112 - H GLN 382 far 0 100 0 - 9.2-73.4 Violated in 20 structures by 5.86 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.72: HB3 LYS 80 + H GLN 82 OK 72 96 85 88 3.9-6.0 1048/339=59...(6) HB3 ARG 78 - H GLN 82 poor 17 87 20 - 2.9-8.8 QG ARG 108 - H GLN 82 far 0 87 0 - 6.1-34.1 HB3 LYS 80 - H GLN 382 far 0 96 0 - 6.5-71.2 HG3 ARG 70 - H GLN 82 far 0 87 0 - 7.6-11.4 Violated in 19 structures by 1.01 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.64: HG2 LYS 80 + H GLN 82 OK 44 71 73 85 3.2-7.0 3.0/1060=64, 3.6/1054=44 HB3 MET 83 + H GLN 82 OK 37 89 50 83 4.1-6.5 4.0/338=60, 4.1/1646=20...(6) HG2 LYS 80 - H GLN 382 far 0 71 0 - 6.0-70.0 Violated in 14 structures by 0.33 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.56: HB3 GLU 81 + H GLN 82 OK 56 60 100 94 2.0-3.8 4.4=51, 1.8/2922=46...(7) QG PRO 75 - H GLN 82 far 7 87 8 - 4.2-11.1 QB GLU 76 - H GLN 82 far 2 78 3 - 4.7-11.0 QB ARG 70 - H GLN 82 far 0 97 0 - 6.9-11.7 HB3 GLU 81 - H GLN 382 far 0 60 0 - 6.9-72.8 Violated in 5 structures by 0.06 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.2-4.0 3.5=100 QG2 THR 56 - HE21 GLN 391 far 5 98 5 - 4.6-48.5 HB3 LEU 62 - HE21 GLN 91 far 2 78 3 - 4.0-13.5 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 7.0-12.8 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 12 assignments used, quality = 0.94: QB ALA 95 + HE21 GLN 91 OK 88 99 90 98 1.6-5.6 1719/1.7=82, 1720=48...(9) QG ARG 48 + HE21 GLN 91 OK 54 100 70 77 2.1-7.6 3.4/414=52, 1162/1.7=32 QG ARG 46 - HE21 GLN 391 far 3 63 5 - 3.4-56.3 QG ARG 46 - HE21 GLN 91 far 2 63 3 - 1.9-12.2 QG ARG 66 - HE21 GLN 91 far 2 63 3 - 2.9-12.5 HG LEU 45 - HE21 GLN 391 far 0 100 0 - 7.5-72.3 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 7.7-12.2 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 8.0-14.9 QB ALA 95 - HE21 GLN 391 far 0 99 0 - 8.2-51.2 QG ARG 48 - HE21 GLN 391 far 0 100 0 - 8.7-59.9 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 9.4-44.6 Violated in 1 structures by 0.08 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HG3 PRO 112 - HE21 GLN 91 far 2 98 3 - 5.2-26.7 HG LEU 87 - HE21 GLN 91 far 2 78 3 - 5.4-11.3 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 6.9-14.5 HB2 LEU 122 - HE21 GLN 391 far 0 89 0 - 8.4-64.2 HG LEU 84 - HE21 GLN 91 far 0 96 0 - 8.5-15.4 HB ILE 100 - HE21 GLN 91 far 0 90 0 - 8.7-16.1 HG2 ARG 123 - HE21 GLN 391 far 0 98 0 - 9.8-65.6 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 1 out of 4 assignments used, quality = 0.49: HA LEU 73 + H MET 83 OK 49 71 70 99 4.9-7.6 2.9/1075=75, 4.1/1072=62...(7) QD ARG 74 - H MET 83 far 2 92 3 - 6.8-10.6 HD2 ARG 70 - H MET 83 far 2 87 3 - 6.6-12.6 HD2 ARG 44 - H MET 83 far 0 65 0 - 8.5-20.0 Violated in 19 structures by 1.23 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 2 out of 5 assignments used, quality = 0.70: HD2 ARG 78 + H MET 83 OK 59 100 60 99 3.5-12.1 3.9/1077=71...(7) HE2 LYS 80 + H MET 83 OK 27 93 35 83 4.6-8.3 1044/350=49, 285/2903=45...(4) HE2 LYS 80 - H MET 383 far 2 93 3 - 5.6-67.3 HD2 ARG 66 - H MET 83 far 0 78 0 - 8.3-16.2 HD3 ARG 66 - H MET 83 far 0 60 0 - 8.3-15.9 Violated in 13 structures by 0.66 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.98: HG2 MET 83 + H MET 83 OK 98 100 100 98 1.5-4.6 2984=56, 1.8/2981=43...(15) HB2 CYS 69 - H MET 83 far 0 100 0 - 6.9-10.6 HD3 ARG 44 - H MET 83 far 0 96 0 - 8.8-19.1 Violated in 9 structures by 0.19 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 5 100 5 - 4.0-11.0 Violated in 20 structures by 6.62 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 2 out of 10 assignments used, quality = 0.96: QE MET 83 + H MET 83 OK 86 87 100 99 1.8-4.0 1648=54, 3.3/1068=46...(21) QB LEU 84 + H MET 83 OK 74 100 78 96 3.9-5.0 3013/348=48, 2.3/1074=34...(14) QD LYS 80 - H MET 83 far 2 93 3 - 4.3-7.4 HB2 LEU 86 - H MET 83 far 0 98 0 - 4.8-8.2 HG2 ARG 78 - H MET 83 far 0 95 0 - 5.3-10.5 HG LEU 89 - H MET 83 far 0 73 0 - 6.1-11.6 HB2 ARG 108 - H MET 83 far 0 99 0 - 6.2-37.0 QD LYS 80 - H MET 383 far 0 93 0 - 6.9-48.8 HG2 ARG 70 - H MET 83 far 0 97 0 - 7.7-11.3 Violated in 10 structures by 0.16 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + H MET 83 OK 93 93 100 100 4.0-5.0 1784/3.0=82, 3.1/1075=66...(17) Violated in 2 structures by 0.02 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H MET 83 OK 99 99 100 100 3.4-6.2 2.1/1072=81, 1924/3.0=77...(18) ?HB3 LEU 73 + H MET 83 OK 25 39 75 87 4.4-6.9 1081/348=23...(12) QD2 LEU 62 - H MET 83 far 0 96 0 - 9.5-11.9 Violated in 7 structures by 0.13 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H MET 83 OK 99 99 100 100 2.7-4.9 8316/3.0=81, 3025/348=71...(14) QD1 LEU 87 + H MET 83 OK 26 99 28 94 4.7-7.7 3133/1072=41...(12) ?HB3 LEU 73 - H MET 83 poor 19 95 20 - 4.4-6.9 QD2 LEU 89 - H MET 83 far 0 100 0 - 6.1-10.8 QD1 LEU 65 - H MET 83 far 0 83 0 - 9.0-12.7 Violated in 7 structures by 0.08 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.65: ?HB3 LEU 73 + H MET 83 OK 65 100 65 100 4.4-6.9 1894/1072=73...(11) QD1 LEU 93 - H MET 83 far 0 73 0 - 7.6-15.4 QD2 LEU 68 - H MET 83 far 0 97 0 - 9.9-14.1 Violated in 20 structures by 1.43 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.96: HB2 LEU 73 + H MET 83 OK 93 93 100 100 3.9-5.7 1.8/1075=80, 3.1/1072=64...(12) ?HB3 LEU 73 + H MET 83 OK 48 91 63 85 4.4-6.9 1781/1072=54...(6) Violated in 6 structures by 0.17 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.33: HB3 ARG 78 + H MET 83 OK 33 97 40 85 3.7-10.5 1645/1648=35...(6) ?HB3 LEU 73 - H MET 83 far 3 57 5 - 4.4-6.9 QG ARG 108 - H MET 83 far 2 97 3 - 4.8-34.7 HG3 ARG 70 - H MET 83 far 0 97 0 - 7.0-9.8 QB ALA 63 - H MET 83 far 0 97 0 - 9.8-16.5 Violated in 19 structures by 2.55 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.94: HB2 MET 83 + H LEU 84 OK 94 95 100 100 1.6-3.1 2987=49, 1.8/2985=48...(18) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.0-7.4 HB VAL 77 - H LEU 84 far 0 90 0 - 5.5-12.0 HG3 GLU 113 - H LEU 84 far 0 89 0 - 5.8-39.5 HG3 GLU 113 - H LEU 384 far 0 89 0 - 7.8-72.6 HG3 GLU 81 - H LEU 384 far 0 95 0 - 9.7-71.1 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 11 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 97 99 100 98 2.2-2.8 3.2=62, 2.3/3025=42...(19) QE MET 83 + H LEU 84 OK 82 97 90 94 1.6-4.3 1647=29, 8124/1078=28...(19) ?HB3 LEU 73 - H LEU 84 poor 7 27 28 - 3.6-5.6 HB2 ARG 108 - H LEU 84 far 0 100 0 - 4.5-36.3 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.0-7.6 QD LYS 80 - H LEU 84 far 0 81 0 - 5.2-8.2 HG2 ARG 70 - H LEU 84 far 0 87 0 - 5.4-9.7 HG2 ARG 78 - H LEU 84 far 0 99 0 - 6.6-11.0 QD LYS 80 - H LEU 384 far 0 81 0 - 8.9-50.8 HG3 PRO 109 - H LEU 84 far 0 93 0 - 9.1-35.3 HB2 LEU 62 - H LEU 84 far 0 97 0 - 9.2-13.4 Violated in 3 structures by 0.01 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.4-2.4 3025=99, 2.3/3013=64...(21) QD1 LEU 87 + H LEU 84 OK 61 100 63 98 2.5-5.7 3123/2.9=52, 3117/3.2=37...(21) ?HB3 LEU 73 + H LEU 84 OK 42 95 60 73 3.6-5.6 1636/1647=17...(11) QD2 LEU 89 - H LEU 84 far 2 100 3 - 4.7-10.0 QD1 LEU 65 - H LEU 84 far 0 95 0 - 6.7-10.4 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 2.0-4.6 2997/3025=78...(26) ?HB3 LEU 73 + H LEU 84 OK 34 39 100 88 3.6-5.6 2940/2.9=21...(12) QD2 LEU 62 - H LEU 84 far 0 96 0 - 7.6-9.8 HB3 ARG 44 - H LEU 84 far 0 81 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 2.5-4.2 3067/3025=91...(26) Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.35: HB2 MET 83 + H GLU 85 OK 35 65 60 89 4.0-5.4 1078/355=36...(11) HG3 GLU 81 - H GLU 85 far 5 65 8 - 3.9-9.2 HB VAL 77 - H GLU 85 far 2 100 3 - 4.0-14.4 HG3 GLU 81 - H GLU 385 far 0 65 0 - 7.4-72.1 Violated in 20 structures by 1.42 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 - H GLU 85 poor 19 95 25 80 4.1-9.1 2.1/1089=31, ~3151=21...(10) HB2 LEU 87 - H GLU 85 far 2 98 3 - 4.7-8.0 Violated in 20 structures by 2.15 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.68: HG2 GLU 85 + H GLU 85 OK 68 78 100 86 1.9-3.9 1.8/3037=40, 326/3.0=38...(5) HG2 GLU 81 - H GLU 85 far 5 100 5 - 3.6-9.5 QG GLN 105 - H GLU 85 far 2 96 3 - 3.4-21.6 HG2 GLU 76 - H GLU 85 far 0 71 0 - 6.3-14.4 HG2 GLU 81 - H GLU 385 far 0 100 0 - 6.9-73.7 HG2 GLU 114 - H GLU 85 far 0 78 0 - 7.2-37.1 HG2 GLU 114 - H GLU 385 far 0 78 0 - 7.3-68.6 QG GLN 107 - H GLU 85 far 0 68 0 - 7.8-26.3 Violated in 14 structures by 0.19 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 10 assignments used, quality = 0.00: QB GLN 82 - H GLU 85 poor 20 100 20 - 3.7-6.1 HB2 GLU 81 - H GLU 85 poor 19 97 20 - 4.0-7.3 QG PRO 75 - H GLU 85 far 2 90 3 - 4.3-11.1 QB GLU 76 - H GLU 85 far 0 96 0 - 5.3-12.4 HB2 GLU 113 - H GLU 385 far 0 93 0 - 6.6-72.4 HB2 GLU 113 - H GLU 85 far 0 93 0 - 6.9-36.5 HG LEU 93 - H GLU 85 far 0 99 0 - 7.1-14.7 QB ARG 70 - H GLU 85 far 0 73 0 - 7.5-10.9 HB2 GLU 81 - H GLU 385 far 0 97 0 - 9.4-71.4 HB2 PRO 109 - H GLU 85 far 0 96 0 - 9.8-33.3 Violated in 20 structures by 1.13 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 13 assignments used, quality = 0.91: QB LEU 84 + H GLU 85 OK 91 93 100 98 2.1-3.3 3.8=57, 3.2/355=43...(14) QE MET 83 - H GLU 85 poor 19 100 23 85 4.0-6.0 8124/1083=37...(9) HB2 LEU 86 - H GLU 85 far 2 100 3 - 4.6-6.4 QD LYS 80 - H GLU 85 far 2 63 3 - 4.4-9.7 HB2 ARG 108 - H GLU 85 far 0 99 0 - 6.2-33.7 HG2 ARG 78 - H GLU 85 far 0 100 0 - 7.4-12.7 HG2 ARG 70 - H GLU 85 far 0 71 0 - 7.5-12.4 QD LYS 80 - H GLU 385 far 0 63 0 - 8.2-50.5 HG3 PRO 109 - H GLU 85 far 0 81 0 - 8.3-33.4 HB2 LEU 62 - H GLU 85 far 0 89 0 - 8.8-12.7 HB3 ARG 74 - H GLU 85 far 0 63 0 - 9.1-12.4 HG3 PRO 109 - H GLU 385 far 0 81 0 - 10.0-67.8 Violated in 3 structures by 0.03 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.97: HB3 LEU 86 + H GLU 85 OK 92 96 100 96 4.3-6.3 4.0/358=80, 4.3/357=63...(5) HB3 LEU 89 + H GLU 85 OK 59 99 88 67 3.2-7.1 1108/357=26, 1096/360=26...(8) ?HB3 LEU 73 - H GLU 85 far 11 85 13 - 6.3-8.3 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.1-12.5 HB3 LEU 62 - H GLU 85 far 0 96 0 - 7.2-14.2 Violated in 3 structures by 0.05 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + H GLU 85 OK 97 100 98 100 2.8-5.8 2.1/1084=98, 3151/3.0=81...(9) Violated in 8 structures by 0.40 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 2 out of 7 assignments used, quality = 0.81: QD2 LEU 86 + H GLU 85 OK 66 100 68 98 2.0-6.5 1098/360=69, 4.5/357=44...(9) QG1 VAL 88 + H GLU 85 OK 43 90 48 100 4.1-7.9 2.1/1084=96, 2.1/1089=69...(10) QG2 VAL 77 - H GLU 85 far 10 100 10 - 4.6-11.1 QG1 VAL 77 - H GLU 85 far 5 96 5 - 2.9-13.4 QQG VAL 104 - H GLU 85 far 2 85 3 - 4.7-17.8 QG2 ILE 100 - H GLU 85 far 0 98 0 - 8.2-20.0 Violated in 9 structures by 0.33 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.5-4.5 3024=87, 2.3/1087=69...(15) QD1 LEU 87 + H GLU 85 OK 63 100 65 97 3.3-6.4 3123/3.6=59, 3117/3.8=42...(13) QD2 LEU 89 - H GLU 85 far 12 100 13 - 3.2-7.9 QD1 LEU 65 - H GLU 85 far 0 95 0 - 6.8-10.5 QD2 LEU 89 - H GLU 385 far 0 100 0 - 9.2-48.2 Violated in 5 structures by 0.06 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.78: HB2 LEU 87 + H LEU 86 OK 69 100 70 99 4.1-6.2 4.0/359=49, 3.1/1097=43...(13) HB VAL 88 + H LEU 86 OK 29 99 35 85 4.6-8.3 1084/360=58, 3.9/362=38...(6) Violated in 20 structures by 0.83 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.71: HB2 MET 83 + H LEU 86 OK 71 95 78 97 3.7-5.7 3.0/382=52, 1083/360=48...(8) HG3 GLU 81 - H LEU 86 far 0 95 0 - 5.5-10.1 HB VAL 77 - H LEU 86 far 0 90 0 - 6.5-14.8 HG3 GLU 113 - H LEU 86 far 0 89 0 - 7.1-36.4 HG3 GLU 81 - H LEU 386 far 0 95 0 - 7.3-70.6 HG3 GLU 113 - H LEU 386 far 0 89 0 - 8.7-71.9 Violated in 19 structures by 1.27 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 6 assignments used, quality = 0.00: QB GLN 82 - H LEU 86 far 9 89 10 - 4.5-6.9 QG PRO 75 - H LEU 86 far 2 100 3 - 5.0-11.0 QB GLU 76 - H LEU 86 far 0 98 0 - 6.4-13.6 QB ARG 70 - H LEU 86 far 0 100 0 - 7.8-11.2 HG LEU 93 - H LEU 86 far 0 92 0 - 8.2-13.7 HB VAL 104 - H LEU 86 far 0 90 0 - 10.0-23.2 Violated in 20 structures by 1.84 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 4 out of 8 assignments used, quality = 0.98: HB2 LEU 86 + H LEU 86 OK 84 87 100 97 2.4-3.7 4.0=38, 1.8/3071=38...(16) HG LEU 86 + H LEU 86 OK 67 76 90 98 1.9-4.4 2.1/1098=44, 3075=43...(18) QB LEU 84 + H LEU 86 OK 47 65 80 90 4.0-4.6 3.8/360=28, 3009=28...(13) HG LEU 87 + H LEU 86 OK 24 68 43 84 3.2-6.0 2.1/1097=26, 3.0/1092=24...(13) QE MET 83 - H LEU 86 far 12 98 13 - 4.0-6.3 HG2 ARG 78 - H LEU 86 far 0 93 0 - 7.4-14.8 HB2 ARG 108 - H LEU 86 far 0 85 0 - 8.1-32.8 QB ARG 48 - H LEU 86 far 0 100 0 - 8.9-12.9 Violated in 3 structures by 0.03 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 2 out of 5 assignments used, quality = 0.97: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-3.6 4.0=74, 1.8/3073=64...(17) HB3 LEU 89 + H LEU 86 OK 42 99 58 73 3.4-6.1 1886/3.0=41, ~1888=28...(5) HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.2-12.1 HB3 LEU 62 - H LEU 86 far 0 96 0 - 8.6-14.1 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 4 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 2.0-5.3 1106/359=73...(15) QD2 LEU 68 - H LEU 86 far 0 73 0 - 7.7-12.6 HG LEU 65 - H LEU 86 far 0 92 0 - 7.9-12.6 Violated in 5 structures by 0.13 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.5-4.1 3077=80, 2.1/3075=70...(19) QG1 VAL 88 - H LEU 86 far 5 90 5 - 4.5-7.4 QG2 VAL 77 - H LEU 86 far 2 100 3 - 4.4-11.3 QG1 VAL 77 - H LEU 86 far 2 96 3 - 5.0-13.8 QQG VAL 104 - H LEU 86 far 0 85 0 - 6.0-17.1 QD1 LEU 122 - H LEU 386 far 0 78 0 - 9.2-35.5 QG2 ILE 100 - H LEU 86 far 0 98 0 - 9.5-19.3 Violated in 8 structures by 0.15 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 2.3-4.3 2.1/3075=74, 2.1/1098=71...(15) Violated in 12 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 = 0.99: QD1 LEU 73 + H LEU 86 OK 99 99 100 100 2.9-5.2 2.1/1101=95, 1103/359=69...(14) ?HB3 LEU 73 - H LEU 86 far 7 40 18 - 6.2-8.1 HB3 ARG 44 - H LEU 86 far 0 99 0 - 7.4-16.9 QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.5-9.1 Violated in 2 structures by 0.01 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 86 OK 100 100 100 100 3.1-4.3 3068/1099=66...(17) Violated in 9 structures by 0.14 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 3.2-4.8 1788=82, 3134/1106=70...(15) Violated in 6 structures by 0.08 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 2.4-4.5 1927=89, 2.1/1102=83...(15) ?HB3 LEU 73 - H LEU 87 far 5 39 13 - 5.3-7.5 HB3 ARG 44 - H LEU 87 far 2 93 3 - 5.6-15.0 QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.4-4.1 3096=75, 2.1/3091=62...(18) QD1 LEU 84 + H LEU 87 OK 60 99 63 97 4.3-5.5 2.3/3011=43...(13) QD2 LEU 89 - H LEU 87 far 2 100 3 - 4.7-7.1 QD1 LEU 65 - H LEU 87 far 2 83 3 - 4.5-8.2 QD2 LEU 45 - H LEU 87 far 0 100 0 - 9.1-13.6 Violated in 5 structures by 0.04 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.6-4.0 4.5=71, 827/3.6=70...(15) QG1 VAL 88 + H LEU 87 OK 56 76 75 99 4.0-5.7 2.1/1107=67, 3.2/376=59...(10) ?HB3 LEU 73 - H LEU 87 far 2 100 3 - 5.3-7.5 QG1 VAL 77 - H LEU 87 far 2 85 3 - 5.2-14.5 QG2 VAL 77 - H LEU 87 far 0 100 0 - 5.6-12.0 QQG VAL 104 - H LEU 87 far 0 96 0 - 6.2-16.9 QD1 LEU 122 - H LEU 387 far 0 92 0 - 8.1-36.3 QG2 ILE 100 - H LEU 87 far 0 90 0 - 9.6-18.1 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 1.3-3.8 3091=97, 847/2.9=66...(17) HG LEU 65 - H LEU 87 far 0 78 0 - 5.8-10.4 Violated in 2 structures by 0.03 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 98 2.9-4.1 3.2/376=64, 3161/364=61...(11) ?HB3 LEU 73 - H LEU 87 far 2 99 3 - 5.3-7.5 Violated in 2 structures by 0.05 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 99 100 100 100 2.3-4.3 4.3=81, 1.8/3084=73...(10) HB3 LEU 89 + H LEU 87 OK 69 100 83 84 4.0-5.9 1886/3.6=46, 1131/366=44...(7) HB3 LEU 65 - H LEU 87 far 2 90 3 - 5.5-10.0 ?HB3 LEU 73 - H LEU 87 far 2 85 3 - 5.3-7.5 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.6-12.0 Violated in 1 structures by 0.01 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 4 out of 10 assignments used, quality = 0.98: HB2 LEU 86 + H LEU 87 OK 77 87 100 89 2.3-4.5 4.3=36, 4.0/359=32...(10) HG LEU 87 + H LEU 87 OK 67 68 100 98 1.8-4.0 2.1/3091=48, 2.1/3096=45...(16) HG LEU 86 + H LEU 87 OK 55 76 80 91 1.9-5.0 3.0/3084=32, 3075/359=29...(13) QB LEU 84 + H LEU 87 OK 41 65 70 89 3.7-4.8 2.5/3017=27, 3.8/357=23...(14) QE MET 83 - H LEU 87 far 2 98 3 - 4.0-7.1 QB ARG 48 - H LEU 87 far 0 100 0 - 7.8-11.0 HB2 ARG 108 - H LEU 87 far 0 85 0 - 8.9-32.5 HG2 ARG 78 - H LEU 87 far 0 93 0 - 9.2-15.0 QB ARG 48 - H LEU 387 far 0 100 0 - 9.5-55.0 HB3 GLU 41 - H LEU 87 far 0 95 0 - 9.8-21.5 Violated in 4 structures by 0.04 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + H LEU 87 OK 99 100 100 100 2.2-3.5 4.0=59, 3.1/1106=45...(21) HB VAL 88 + H LEU 87 OK 43 100 45 95 4.2-6.6 2.1/1107=45, 3.0/376=43...(11) QB GLN 107 - H LEU 87 far 0 73 0 - 8.8-26.2 Violated in 2 structures by 0.01 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.5 2.9=98, 3.6/445=33...(14) QG ARG 48 - H ALA 95 far 0 100 0 - 5.8-10.8 QB ALA 43 - H ALA 95 far 0 100 0 - 7.8-14.8 QG ARG 66 - H ALA 95 far 0 78 0 - 8.2-12.6 QB ALA 95 - H ALA 395 far 0 100 0 - 8.3-51.6 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 2 assignments used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 3.3-6.0 2.1/1113=80...(10) QD2 LEU 96 - H ALA 395 far 0 99 0 - 8.1-46.6 Violated in 15 structures by 0.39 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 96 + H ALA 95 OK 80 81 100 100 3.5-5.6 2.1/1112=70, 4.5/445=62...(13) QD1 LEU 96 - H ALA 395 far 0 81 0 - 9.3-47.4 Violated in 12 structures by 0.32 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.92: QB TYR 52 + H ALA 95 OK 92 100 93 100 3.7-7.0 1713/1111=89, ~246=61...(7) QB TYR 52 - H ALA 395 far 5 100 5 - 5.4-60.9 HB2 ASP 120 - H ALA 395 far 2 73 3 - 3.6-70.1 HB2 ASP 120 - H ALA 95 far 0 73 0 - 8.0-19.7 Violated in 4 structures by 0.26 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 - H ALA 95 far 0 100 0 - 7.1-25.3 Violated in 20 structures by 10.93 A. Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.73: HG2 PRO 112 + H VAL 88 OK 60 78 78 99 3.1-34.7 1129/401=60...(18) HB3 CYS 69 + H VAL 88 OK 33 99 70 47 2.8-7.5 2557/1121=26...(4) HG2 PRO 112 - H VAL 388 far 10 78 13 - 4.4-77.2 HG2 GLN 59 - H VAL 388 far 0 96 0 - 7.6-70.8 Violated in 8 structures by 0.15 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 87 + H VAL 88 OK 98 100 100 98 1.8-4.0 1.8/1119=49, 4.2=41...(17) HB VAL 88 + H VAL 88 OK 95 99 100 96 2.3-3.6 2.1/1121=59, 3.9=49...(13) QG GLU 125 - H VAL 388 far 0 68 0 - 9.0-43.6 HG3 GLU 60 - H VAL 388 far 0 73 0 - 9.8-78.2 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 8 assignments used, quality = 0.97: HG LEU 87 + H VAL 88 OK 95 96 100 100 1.1-4.7 3.0/1119=57, 2.1/3093=54...(18) HG LEU 86 + H VAL 88 OK 28 98 33 87 3.9-8.0 3075/362=41, 3076/369=40...(10) HG3 PRO 112 - H VAL 88 poor 19 71 28 - 3.5-34.2 HG LEU 84 - H VAL 88 poor 18 78 23 - 4.3-7.6 QE MET 83 - H VAL 88 far 2 76 3 - 5.2-9.0 HG3 PRO 112 - H VAL 388 far 0 71 0 - 6.1-76.4 QB ARG 48 - H VAL 88 far 0 93 0 - 8.0-10.8 QB ARG 48 - H VAL 388 far 0 93 0 - 9.0-54.3 Violated in 9 structures by 0.16 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 1.7-3.9 4.2=74, 4.0/369=47...(11) HG LEU 89 - H VAL 88 far 9 89 10 - 4.0-7.4 QD LYS 80 - H VAL 88 far 0 65 0 - 6.6-13.4 HB3 ARG 108 - H VAL 88 far 0 100 0 - 8.3-33.0 Violated in 3 structures by 0.01 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 3 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H VAL 88 OK 92 99 100 93 4.5-5.9 1131/401=71, 1146/405=50...(8) HB3 LEU 65 + H VAL 88 OK 67 97 78 89 3.0-7.7 2364/4.0=58, ~3140=31...(10) HB3 LEU 86 + H VAL 88 OK 52 100 58 91 4.5-7.2 4.3/369=61, 3071/362=54...(6) ?HB3 LEU 73 - H VAL 88 far 2 84 3 - 5.8-9.3 HB3 LEU 62 - H VAL 88 far 2 71 3 - 6.0-9.0 Violated in 5 structures by 0.06 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.6-2.4 3161=89, 676/3.0=54...(20) QG1 VAL 119 - H VAL 88 far 0 95 0 - 7.6-20.7 QG1 VAL 119 - H VAL 388 far 0 95 0 - 9.2-41.0 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 10 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 1.9-3.8 2768=96, 2.1/1121=79...(23) QD2 LEU 86 + H VAL 88 OK 50 81 70 88 3.1-6.0 4.5/369=38, 3052/4.2=33...(10) QD1 LEU 93 - H VAL 88 far 0 73 0 - 5.4-9.8 QG1 VAL 77 - H VAL 88 far 0 99 0 - 5.7-15.8 QG2 ILE 100 - H VAL 88 far 0 97 0 - 7.4-16.7 HB3 LEU 96 - H VAL 88 far 0 98 0 - 7.6-14.9 QG2 VAL 77 - H VAL 88 far 0 71 0 - 7.8-13.4 QD1 LEU 118 - H VAL 88 far 0 81 0 - 8.5-24.6 QD2 LEU 118 - H VAL 88 far 0 100 0 - 9.5-23.4 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.3-3.9 3098=61, 2.1/3093=58...(25) QD1 LEU 84 + H VAL 88 OK 65 100 68 96 3.3-6.3 2.3/3015=37, 8320/4.6=35...(15) QD1 LEU 65 + H VAL 88 OK 57 95 68 90 1.9-6.3 8282/2768=45, ~3140=28...(18) QD2 LEU 89 - H VAL 88 far 15 100 15 - 4.3-6.6 QD2 LEU 45 - H VAL 88 far 0 97 0 - 9.2-12.8 QD2 LEU 45 - H VAL 388 far 0 97 0 - 9.9-43.2 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H VAL 88 OK 100 100 100 100 2.9-5.8 3115/3098=68...(17) QD2 LEU 62 + H VAL 88 OK 92 100 93 100 4.2-6.6 8196/2768=87...(19) ?HB3 LEU 73 - H VAL 88 far 4 39 10 - 5.8-9.3 HB3 ARG 44 - H VAL 88 far 2 93 3 - 6.3-14.3 Violated in 0 structures by 0.00 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.21: HG2 PRO 112 + H LEU 89 OK 21 60 38 94 3.6-33.5 1.8/3813=57, 3811=38...(11) HG2 PRO 112 - H LEU 389 far 8 60 13 - 3.4-78.1 HB3 CYS 69 - H LEU 89 far 2 100 3 - 4.1-9.5 HG2 GLN 59 - H LEU 389 far 2 100 3 - 5.3-71.5 HG2 GLN 59 - H GLN 401 far 0 86 0 - 7.3-80.2 HG2 GLN 59 - H GLN 101 far 0 86 0 - 7.8-16.7 HG2 GLN 59 - H LEU 89 far 0 100 0 - 9.2-16.3 HG2 PRO 112 - H GLN 101 far 0 46 0 - 9.8-19.2 Violated in 18 structures by 4.23 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 3 out of 13 assignments used, quality = 0.90: HB VAL 88 + H LEU 89 OK 82 100 100 82 2.2-4.2 4.5=38, 3.9/401=34...(7) HB2 LEU 87 + H LEU 89 OK 32 100 43 75 3.7-5.9 4.2/401=31, 4.0/366=24...(9) QG GLU 99 + H GLN 101 OK 21 75 35 79 3.5-5.7 1613/1677=24...(8) QG GLU 99 - H GLN 401 far 6 75 8 - 4.6-59.4 QB GLN 107 - H LEU 89 far 0 73 0 - 6.8-23.7 HB VAL 88 - H GLN 101 far 0 88 0 - 7.4-17.9 QB GLN 107 - H GLN 101 far 0 58 0 - 7.6-13.0 QG GLU 125 - H LEU 389 far 0 85 0 - 9.2-44.3 HB2 PRO 126 - H GLN 101 far 0 81 0 - 9.4-22.9 QG GLU 125 - H GLN 101 far 0 68 0 - 9.4-16.0 QB GLN 107 - H GLN 401 far 0 58 0 - 9.5-57.0 QG GLU 125 - H GLN 401 far 0 68 0 - 9.5-52.2 QB GLN 107 - H LEU 389 far 0 73 0 - 9.6-49.5 Violated in 10 structures by 0.15 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 8 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.2-3.5 3.9=74, 3184/3198=47...(13) HB3 LEU 65 - H LEU 89 far 5 97 5 - 5.0-9.4 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.5-7.0 HB3 LEU 62 - H LEU 89 far 0 71 0 - 6.4-10.3 HB3 LEU 62 - H LEU 389 far 0 71 0 - 8.0-75.7 HB3 LEU 89 - H GLN 101 far 0 86 0 - 8.2-16.9 HB3 LEU 62 - H GLN 101 far 0 56 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.52: QD1 LEU 65 + H LEU 89 OK 33 93 45 78 4.1-7.3 8282/4.1=38, 8286/473=21...(9) QD1 LEU 87 + H LEU 89 OK 29 63 68 68 1.8-6.1 4.6/366=29, 3098/401=23...(8) QD1 LEU 84 - H LEU 89 far 5 63 8 - 4.5-7.6 HG LEU 73 - H LEU 89 far 0 73 0 - 6.8-10.5 QD1 LEU 65 - H GLN 101 far 0 77 0 - 7.6-11.8 QD1 LEU 87 - H GLN 101 far 0 49 0 - 9.2-17.9 QD1 LEU 84 - H GLN 101 far 0 49 0 - 9.7-19.4 Violated in 13 structures by 0.43 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 2 out of 7 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 89 OK 92 100 93 100 4.3-6.0 8196/4.1=84, 3177/3.0=74...(14) QD1 LEU 73 + H LEU 89 OK 57 100 63 91 3.8-7.6 1103/366=54, 1124/401=32...(9) QD2 LEU 62 - H GLN 101 far 2 86 3 - 6.4-11.8 HB3 ARG 44 - H LEU 89 far 0 93 0 - 7.3-16.7 QD2 LEU 62 - H LEU 389 far 0 100 0 - 8.9-47.1 QD2 LEU 62 - H GLN 401 far 0 86 0 - 9.7-48.0 Violated in 6 structures by 0.06 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 20 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.2-3.6 3535=44, 1.8/1135=44...(19) HG3 GLN 101 + H GLN 101 OK 74 97 78 99 1.7-4.6 1.8/4109=44, 4105=38...(27) HB3 PRO 97 - H GLN 101 far 5 60 8 - 3.8-6.4 QB GLU 99 - H GLN 101 far 4 87 5 - 4.3-6.0 QB GLU 99 - H GLN 401 far 4 87 5 - 4.4-57.9 HB3 PRO 97 - H GLN 401 far 0 60 0 - 5.5-82.2 HG3 GLN 101 - H GLN 401 far 0 97 0 - 5.6-82.5 HB2 GLN 101 - H GLN 401 far 0 99 0 - 5.7-80.1 QG PRO 38 - H GLN 101 far 0 87 0 - 6.1-32.3 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.8-13.1 HB2 GLN 101 - H LEU 89 far 0 85 0 - 7.5-15.8 QG PRO 126 - H GLN 101 far 0 100 0 - 7.5-19.1 HB3 PRO 38 - H GLN 101 far 0 90 0 - 7.6-34.9 QB PRO 75 - H LEU 89 far 0 56 0 - 8.3-14.8 HB3 PRO 58 - H GLN 401 far 0 97 0 - 8.5-82.1 HG3 GLN 101 - H LEU 89 far 0 81 0 - 8.9-16.0 HB3 PRO 58 - H LEU 389 far 0 81 0 - 9.1-73.4 HG LEU 68 - H LEU 89 far 0 58 0 - 9.2-14.3 HB3 PRO 58 - H LEU 89 far 0 81 0 - 9.7-15.1 HB2 GLU 125 - H GLN 401 far 0 100 0 - 9.9-70.9 Violated in 2 structures by 0.01 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 2 out of 28 assignments used, quality = 0.79: HB3 GLN 101 + H GLN 101 OK 69 71 100 98 2.1-3.6 4.0=46, 1.8/3535=43...(17) HB VAL 104 + H GLN 101 OK 32 97 43 77 3.4-6.6 3598/2.9=29...(10) HG LEU 93 - H GLN 101 far 8 81 10 - 3.8-11.0 HB2 ARG 103 - H GLN 101 far 4 83 5 - 4.3-6.7 HG LEU 93 - H LEU 89 far 3 64 5 - 4.4-9.7 HB3 PRO 98 - H GLN 401 far 2 95 3 - 4.6-82.6 HB3 GLN 101 - H GLN 401 far 2 71 3 - 4.6-80.7 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.1-7.4 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.1-8.8 HB VAL 104 - H GLN 401 far 0 97 0 - 5.4-81.3 QB ARG 123 - H GLN 401 far 0 100 0 - 6.1-54.6 HB2 ARG 103 - H GLN 401 far 0 83 0 - 6.2-78.1 HB2 PRO 109 - H LEU 89 far 0 75 0 - 6.8-28.8 QG PRO 75 - H LEU 89 far 0 81 0 - 7.3-13.4 HB VAL 104 - H LEU 89 far 0 82 0 - 7.3-19.8 QB GLN 82 - H LEU 89 far 0 60 0 - 7.6-11.0 QB ARG 123 - H GLN 101 far 0 100 0 - 7.8-15.5 HB3 GLU 60 - H LEU 389 far 0 46 0 - 8.2-77.0 QB ARG 70 - H LEU 89 far 0 87 0 - 8.2-12.9 HB2 GLU 53 - H GLN 401 far 0 100 0 - 8.3-81.9 QB GLU 76 - H LEU 89 far 0 75 0 - 8.5-16.8 HB2 PRO 109 - H GLN 101 far 0 92 0 - 8.5-16.0 HB3 GLN 101 - H LEU 89 far 0 56 0 - 8.7-14.9 HB3 PRO 126 - H GLN 101 far 0 99 0 - 8.8-22.5 HB2 GLU 53 - H GLN 101 far 0 100 0 - 8.8-14.9 HB3 GLU 60 - H GLN 401 far 0 60 0 - 8.9-82.9 HG LEU 93 - H GLN 401 far 0 81 0 - 9.1-78.0 HB2 GLU 53 - H LEU 389 far 0 87 0 - 9.3-81.4 Violated in 10 structures by 0.13 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 17 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 99 100 100 99 1.7-4.3 3494=59, 3.0/474=45...(15) HG LEU 87 - H LEU 89 poor 16 84 33 59 2.4-7.0 3100/366=21, 3102/365=19...(7) HB ILE 100 - H GLN 401 far 7 100 8 - 3.2-82.2 HG LEU 84 - H LEU 89 far 2 87 3 - 4.5-9.1 HG3 PRO 112 - H LEU 89 far 2 86 3 - 3.2-33.0 HG2 GLN 91 - H LEU 89 far 2 64 3 - 4.5-8.6 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.8-8.1 HG LEU 86 - H LEU 89 far 0 81 0 - 5.1-7.2 HG3 PRO 112 - H LEU 389 far 0 86 0 - 5.1-77.2 HG2 ARG 123 - H GLN 401 far 0 100 0 - 6.1-74.8 HG2 ARG 103 - H GLN 401 far 0 90 0 - 6.3-76.5 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.6-16.9 HB3 ARG 124 - H GLN 101 far 0 87 0 - 7.2-17.3 HB3 GLU 53 - H GLN 401 far 0 68 0 - 7.7-80.3 HB ILE 100 - H LEU 89 far 0 87 0 - 9.4-17.6 HB3 GLU 53 - H GLN 101 far 0 68 0 - 9.7-14.6 HB3 ARG 124 - H GLN 401 far 0 87 0 - 9.7-68.4 Violated in 8 structures by 0.28 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 13 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 99 100 100 100 1.6-4.6 2.9/1136=58, 3493=57...(16) HB2 LEU 96 + H GLN 101 OK 59 63 95 99 1.5-5.5 3.1/1140=45, 3.1/1141=35...(19) HG12 ILE 100 - H GLN 401 far 5 100 5 - 3.6-81.6 QG ARG 66 - H LEU 89 far 0 68 0 - 5.5-8.5 HB3 LEU 122 - H GLN 401 far 0 100 0 - 5.9-72.6 HB2 LEU 96 - H GLN 401 far 0 63 0 - 6.1-80.4 HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.3-14.4 QB ALA 63 - H LEU 389 far 0 60 0 - 7.1-48.0 HB2 LEU 96 - H LEU 89 far 0 49 0 - 7.9-13.2 QG ARG 74 - H LEU 89 far 0 77 0 - 8.5-15.9 QG ARG 66 - H LEU 389 far 0 68 0 - 8.9-58.3 QB ALA 63 - H LEU 89 far 0 60 0 - 9.4-12.0 Violated in 4 structures by 0.05 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.89: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.4-4.0 4.1=85, 676/3.6=60...(14) QG1 VAL 119 + H GLN 101 OK 34 65 65 81 3.4-11.3 1610/1677=53...(5) QG1 VAL 119 - H GLN 401 far 0 65 0 - 5.7-48.9 QG1 VAL 119 - H LEU 89 far 0 51 0 - 7.2-19.5 QG2 VAL 88 - H GLN 101 far 0 98 0 - 7.7-15.6 QG1 VAL 119 - H LEU 389 far 0 51 0 - 7.9-41.7 Violated in 2 structures by 0.01 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 30 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 98 98 100 100 1.6-4.0 2.1/1136=55, 1677=51...(27) QD1 ILE 100 + H GLN 101 OK 90 97 95 98 1.8-4.8 3.2/1136=40, 2732/3.6=37...(18) QG1 VAL 88 + H LEU 89 OK 70 74 100 94 1.5-4.1 4.1=48, 2.1/1138=34...(16) QQG VAL 104 + H GLN 101 OK 58 85 73 94 3.1-6.4 3591/1140=27...(21) HB3 LEU 96 + H GLN 101 OK 29 60 50 96 2.1-5.8 3.1/1140=31, ~3509=24...(21) QG2 ILE 100 - H GLN 401 far 15 98 15 - 2.6-50.9 QD1 LEU 122 - H GLN 101 far 12 78 15 - 4.4-11.4 QD1 ILE 100 - H GLN 401 far 10 97 10 - 2.7-49.3 QD1 LEU 122 - H GLN 401 far 4 78 5 - 3.0-46.4 QQG VAL 104 - H LEU 89 far 3 68 5 - 4.4-14.7 QD2 LEU 86 - H LEU 89 far 2 87 3 - 4.2-6.5 QQG VAL 104 - H GLN 401 far 2 85 3 - 4.6-34.7 QD2 LEU 122 - H GLN 101 far 2 76 3 - 4.4-13.2 QD2 LEU 122 - H GLN 401 far 2 76 3 - 4.6-44.7 HB3 LEU 96 - H GLN 401 far 2 60 3 - 4.6-78.8 QG1 VAL 77 - H LEU 89 far 0 80 0 - 5.2-17.4 QD2 LEU 118 - H GLN 101 far 0 73 0 - 5.8-12.7 QD1 LEU 122 - H LEU 389 far 0 62 0 - 6.5-39.1 QG2 ILE 100 - H LEU 89 far 0 83 0 - 6.6-15.7 QG1 VAL 88 - H GLN 101 far 0 90 0 - 7.0-13.6 HB3 LEU 96 - H LEU 89 far 0 46 0 - 7.4-13.4 QG2 VAL 77 - H LEU 89 far 0 86 0 - 7.7-15.0 QD2 LEU 118 - H GLN 401 far 0 73 0 - 8.2-45.7 QD2 LEU 118 - H LEU 89 far 0 58 0 - 8.4-21.9 QD2 LEU 122 - H LEU 389 far 0 60 0 - 8.6-37.4 QQG VAL 104 - H LEU 389 far 0 68 0 - 8.8-29.2 QD1 LEU 122 - H LEU 89 far 0 62 0 - 9.5-15.9 QD2 LEU 118 - H LEU 389 far 0 58 0 - 9.6-38.7 QG1 VAL 88 - H LEU 389 far 0 74 0 - 9.9-48.7 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 4 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 1.8-4.1 3358=81, 3331/2.9=77...(31) QD1 LEU 96 - H GLN 401 far 5 100 5 - 4.0-50.0 QD1 LEU 96 - H LEU 89 far 4 87 5 - 5.7-9.6 Violated in 1 structures by 0.02 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 0.8-4.2 2.1/1140=89...(29) QD2 LEU 96 - H GLN 401 far 9 92 10 - 4.2-50.0 QD2 LEU 96 - H LEU 89 far 0 75 0 - 6.8-11.0 Violated in 1 structures by 0.03 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 108 - H GLU 90 far 5 100 5 - 6.2-31.5 HA CYS 69 - H GLU 90 far 0 68 0 - 7.8-11.8 HD3 ARG 108 - H GLU 390 far 0 100 0 - 7.9-72.0 HD3 ARG 70 - H GLU 90 far 0 78 0 - 9.2-16.0 Violated in 20 structures by 3.85 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.1-2.4 3.3=96, 1157/403=36...(6) HG2 GLN 59 - H GLU 390 far 2 60 3 - 4.7-69.6 HG3 GLN 59 - H GLU 390 far 0 73 0 - 6.1-71.0 HG2 GLU 113 - H GLU 90 far 0 99 0 - 7.4-30.0 HG2 GLN 59 - H GLU 90 far 0 60 0 - 8.4-18.4 QG GLN 82 - H GLU 90 far 0 63 0 - 9.5-13.5 HG3 GLN 59 - H GLU 90 far 0 73 0 - 9.8-18.3 HG2 GLU 113 - H GLU 390 far 0 99 0 - 9.9-73.0 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.94: HB2 LEU 89 + H GLU 90 OK 94 100 100 94 1.9-4.0 1.8/1146=58, 3.0/1145=46...(6) HG3 GLU 85 - H GLU 90 far 2 98 3 - 4.4-8.5 HG2 PRO 58 - H GLU 390 far 0 99 0 - 9.6-69.5 HG3 GLU 114 - H GLU 90 far 0 100 0 - 9.7-29.7 Violated in 7 structures by 0.10 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.93: HG LEU 89 + H GLU 90 OK 93 97 98 98 3.7-5.4 3.0/1144=68, 3.0/1146=59...(7) HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.0-27.9 HB3 ARG 108 - H GLU 90 far 0 96 0 - 8.1-29.5 QD LYS 80 - H GLU 90 far 0 83 0 - 8.2-16.4 HG3 PRO 109 - H GLU 390 far 0 65 0 - 8.4-68.4 HB3 ARG 108 - H GLU 390 far 0 96 0 - 9.6-69.0 Violated in 20 structures by 0.69 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.2-4.1 1.8/1144=87, 4.6=63...(8) HB3 LEU 86 - H GLU 90 far 12 100 13 - 4.9-7.5 HB3 LEU 65 - H GLU 90 far 0 97 0 - 6.1-9.8 HB3 LEU 62 - H GLU 390 far 0 71 0 - 7.0-73.7 HB3 LEU 62 - H GLU 90 far 0 71 0 - 7.1-12.1 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 = 0.33: QD2 LEU 93 + H GLU 90 OK 33 90 48 77 3.9-6.6 2.1/1148=60, 3278/3.6=16...(7) QD1 LEU 65 - H GLU 90 far 11 63 18 - 4.4-7.5 HG LEU 73 - H GLU 90 far 0 97 0 - 8.2-10.4 Violated in 20 structures by 1.54 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.45: QD1 LEU 93 + H GLU 90 OK 45 89 58 88 3.6-7.3 2.1/1147=83, ~3277=14...(4) HG LEU 65 - H GLU 90 far 2 68 3 - 5.8-9.6 QD1 LEU 118 - H GLU 390 far 0 83 0 - 7.8-37.8 QD2 LEU 68 - H GLU 90 far 0 89 0 - 8.0-12.2 QD1 LEU 118 - H GLU 90 far 0 83 0 - 8.8-21.7 Violated in 19 structures by 1.47 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.97: QD PHE 92 + H GLN 91 OK 97 100 98 99 4.1-6.2 2.5/1158=82, 4.5/413=63...(8) H PHE 50 - H GLN 91 far 4 81 5 - 5.4-9.1 HE22 GLN 59 - H GLN 391 far 2 100 3 - 6.1-68.8 H LEU 96 - H GLN 91 far 2 85 3 - 6.0-8.7 HZ PHE 92 - H GLN 91 far 0 73 0 - 8.0-10.4 HE22 GLN 107 - H GLN 91 far 0 90 0 - 8.2-21.6 HE22 GLN 59 - H GLN 91 far 0 100 0 - 9.9-16.3 Violated in 19 structures by 1.20 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.76: HZ PHE 47 + H GLN 91 OK 76 87 88 100 2.6-16.6 85=73, 8203/1159=54...(15) HZ PHE 47 - H GLN 391 far 2 87 3 - 5.3-80.4 H LEU 86 - H GLN 91 far 0 99 0 - 6.0-8.0 HD1 TRP 72 - H GLN 91 far 0 81 0 - 9.6-13.5 Violated in 10 structures by 1.14 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 11 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.8-2.9 2.9=100 HA PHE 92 - H GLN 91 far 15 97 15 - 4.7-5.3 HA PRO 112 - H GLN 91 far 2 100 3 - 4.9-27.8 HA PRO 112 - H GLN 391 far 0 100 0 - 5.4-72.1 HA GLN 59 - H GLN 391 far 0 65 0 - 5.4-71.1 HB3 SER 111 - H GLN 91 far 0 97 0 - 5.6-30.4 HA GLN 59 - H GLN 91 far 0 65 0 - 7.2-14.6 HB3 SER 111 - H GLN 391 far 0 97 0 - 7.7-73.0 HA ARG 46 - H GLN 391 far 0 100 0 - 8.0-74.3 HA GLN 105 - H GLN 91 far 0 98 0 - 8.5-20.4 HA ARG 46 - H GLN 91 far 0 100 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 86 - H GLN 91 poor 11 93 30 40 4.6-7.8 3087/4.6=39 HA GLU 60 - H GLN 391 far 0 85 0 - 6.3-74.5 HA GLU 60 - H GLN 91 far 0 85 0 - 7.9-15.8 HA GLU 53 - H GLN 391 far 0 60 0 - 8.0-78.1 HA2 GLY 57 - H GLN 391 far 0 100 0 - 8.7-72.5 HA GLU 67 - H GLN 91 far 0 99 0 - 10.0-13.3 Violated in 20 structures by 1.86 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H GLN 91 OK 100 100 100 100 3.2-5.6 1171/413=61...(15) HG2 ARG 44 - H GLN 91 far 0 98 0 - 7.0-14.3 Violated in 6 structures by 0.12 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 6 assignments used, quality = 0.96: QD1 LEU 65 + H GLN 91 OK 89 99 90 100 2.9-5.7 2.1/1153=57, 2401/413=51...(14) QD2 LEU 89 + H GLN 91 OK 52 98 68 79 4.1-6.8 4.8/403=40, 3185/1158=38...(5) QD1 LEU 87 + H GLN 91 OK 31 99 48 66 3.7-6.5 8274/85=25, 3218/3.1=16...(9) QD1 LEU 84 - H GLN 91 far 0 99 0 - 6.4-9.3 QD2 LEU 45 - H GLN 91 far 0 89 0 - 8.8-12.4 QD2 LEU 45 - H GLN 391 far 0 89 0 - 10.0-42.4 Violated in 10 structures by 0.19 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.83: HG3 GLN 91 + H GLN 91 OK 83 95 100 88 2.1-4.6 5.2=55, 8294/1153=43...(6) HB3 LEU 62 - H GLN 91 far 2 78 3 - 4.5-10.9 HB3 LEU 62 - H GLN 391 far 0 78 0 - 8.4-73.6 QG2 THR 56 - H GLN 391 far 0 98 0 - 8.6-47.1 QG2 THR 56 - H GLN 91 far 0 98 0 - 9.8-14.0 Violated in 14 structures by 0.16 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 8 assignments used, quality = 0.00: QB LEU 84 - H GLN 91 far 0 65 0 - 5.0-8.6 HG LEU 89 - H GLN 91 far 0 100 0 - 5.5-7.4 HB2 LEU 62 - H GLN 91 far 0 73 0 - 6.1-11.4 HB3 ARG 108 - H GLN 91 far 0 85 0 - 7.3-28.6 HB2 LEU 62 - H GLN 391 far 0 73 0 - 7.6-73.2 HG3 PRO 109 - H GLN 91 far 0 83 0 - 8.0-26.9 QD LYS 80 - H GLN 91 far 0 95 0 - 9.2-17.2 HG3 PRO 109 - H GLN 391 far 0 83 0 - 9.5-68.3 Violated in 20 structures by 2.51 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.88: QB GLU 90 + H GLN 91 OK 88 98 100 90 2.0-3.2 3.9=69, 3.3/403=46...(6) HG2 GLN 59 - H GLN 391 far 4 78 5 - 4.4-69.6 HG2 GLU 113 - H GLN 91 far 0 92 0 - 6.0-28.2 HG2 GLN 59 - H GLN 91 far 0 78 0 - 6.6-17.6 HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.7-9.5 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.2-14.6 HG2 GLU 113 - H GLN 391 far 0 92 0 - 9.5-72.9 HG3 GLN 64 - H GLN 391 far 0 100 0 - 9.5-81.0 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 5 assignments used, quality = 0.89: HB2 PHE 92 + H GLN 91 OK 89 95 100 94 4.1-4.8 4.1/413=57, 2.5/1149=56...(9) HD3 ARG 108 - H GLN 91 far 1 57 3 - 5.7-30.7 HD2 ARG 66 - H GLN 91 far 0 68 0 - 6.6-12.6 HA CYS 69 - H GLN 91 far 0 100 0 - 8.2-10.8 HD3 ARG 108 - H GLN 391 far 0 57 0 - 9.0-71.8 Violated in 19 structures by 0.37 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 11 assignments used, quality = 0.96: QG1 VAL 88 + H GLN 91 OK 96 100 98 99 1.7-5.0 2.1/1160=72...(11) QD2 LEU 86 - H GLN 91 far 8 81 10 - 4.3-8.5 QD1 LEU 93 - H GLN 91 far 7 73 10 - 3.2-7.2 HB3 LEU 96 - H GLN 91 far 0 98 0 - 6.9-11.2 QG2 ILE 100 - H GLN 91 far 0 97 0 - 7.7-14.1 QG1 VAL 77 - H GLN 91 far 0 99 0 - 8.3-18.7 QD1 LEU 118 - H GLN 391 far 0 81 0 - 8.4-37.7 QG2 VAL 77 - H GLN 91 far 0 71 0 - 9.0-16.2 QD2 LEU 118 - H GLN 91 far 0 100 0 - 9.2-19.9 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.3-21.0 QD2 LEU 118 - H GLN 391 far 0 100 0 - 9.8-36.9 Violated in 18 structures by 0.67 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.91: QG2 VAL 88 + H GLN 91 OK 91 97 100 94 3.6-5.3 2.1/1159=70, 3.2/3155=42...(7) QG1 VAL 119 - H GLN 391 far 0 99 0 - 6.1-40.0 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.3-17.3 Violated in 19 structures by 1.00 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 5 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.1 3.5=100 QG2 THR 56 - HE22 GLN 391 far 5 100 5 - 5.5-47.7 QG2 THR 56 - HE22 GLN 91 far 2 100 3 - 6.6-13.4 HB3 LEU 62 - HE22 GLN 91 far 2 68 3 - 5.2-13.4 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 12 assignments used, quality = 0.97: QB ALA 95 + HE22 GLN 91 OK 92 99 93 100 2.1-4.6 1719=98, 1720/1.7=64...(7) QG ARG 48 + HE22 GLN 91 OK 70 100 83 85 2.1-8.1 3.4/1995=43, ~414=38...(4) QG ARG 66 - HE22 GLN 91 far 3 63 5 - 1.5-12.8 QG ARG 46 - HE22 GLN 91 far 2 63 3 - 2.8-11.7 QG ARG 46 - HE22 GLN 391 far 2 63 3 - 3.4-54.9 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 7.1-12.6 HG LEU 45 - HE22 GLN 391 far 0 100 0 - 7.3-70.7 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 8.0-14.7 QG ARG 48 - HE22 GLN 391 far 0 100 0 - 9.3-58.5 QB ALA 95 - HE22 GLN 391 far 0 99 0 - 9.5-50.5 QB ALA 43 - HE22 GLN 391 far 0 97 0 - 9.6-43.2 Violated in 1 structures by 0.13 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 9 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.2-4.1 3.5=100 HG LEU 87 - HE22 GLN 91 far 2 78 3 - 5.5-12.1 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 6.4-26.8 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 7.8-14.2 HG LEU 84 - HE22 GLN 91 far 0 96 0 - 9.0-16.4 HB2 LEU 122 - HE22 GLN 391 far 0 89 0 - 9.1-63.4 HB ILE 100 - HE22 GLN 91 far 0 90 0 - 9.1-15.9 HG2 ARG 123 - HE22 GLN 391 far 0 98 0 - 9.1-64.8 HG3 PRO 112 - HE22 GLN 391 far 0 98 0 - 10.0-75.5 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 8 assignments used, quality = 0.96: QB GLU 90 + H PHE 92 OK 96 100 100 96 4.1-5.5 1157/413=81, 1143/406=60...(5) HG3 GLN 59 - H PHE 392 far 6 73 8 - 5.4-73.2 HG2 GLN 59 - H PHE 392 far 5 60 8 - 3.9-71.8 HG2 GLU 113 - H PHE 92 far 2 99 3 - 5.6-26.9 HG3 GLN 59 - H PHE 92 far 2 73 3 - 6.4-15.5 HG2 GLN 59 - H PHE 92 far 2 60 3 - 5.3-15.3 HG3 GLN 64 - H PHE 92 far 0 98 0 - 7.3-13.1 HG2 GLU 113 - H PHE 392 far 0 99 0 - 8.2-75.2 Violated in 13 structures by 0.13 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 2 out of 6 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 97 100 100 97 3.1-5.6 2.1/2769=83, 3.0/3158=63 HB2 LEU 87 + H PHE 92 OK 54 100 55 99 4.4-8.0 1.8/1167=98, 356/3158=26...(5) QG GLU 125 - H PHE 392 far 2 85 3 - 5.7-44.6 QB GLN 107 - H PHE 92 far 0 73 0 - 7.1-21.2 QG GLU 99 - H PHE 392 far 0 92 0 - 7.2-51.6 QB GLN 107 - H PHE 392 far 0 73 0 - 9.9-49.4 Violated in 5 structures by 0.06 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 2 out of 9 assignments used, quality = 0.56: HB3 PRO 112 + H PHE 92 OK 41 98 50 83 1.9-27.1 3796/2769=44...(5) QB ALA 61 + H PHE 92 OK 26 99 28 94 4.7-7.8 1598/2401=53...(9) HB3 PRO 112 - H PHE 392 far 10 98 10 - 3.8-76.5 HG LEU 96 - H PHE 92 far 7 71 10 - 4.9-9.4 QB ARG 46 - H PHE 92 far 0 71 0 - 7.1-12.5 HB3 GLU 113 - H PHE 92 far 0 85 0 - 8.1-26.1 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.2-26.5 QB ARG 46 - H PHE 392 far 0 71 0 - 8.3-53.0 QB ALA 61 - H PHE 392 far 0 99 0 - 9.6-48.8 Violated in 17 structures by 0.94 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 87 - H PHE 92 poor 8 71 40 29 4.7-6.9 1.8/1165=17, 314/425=9 HB3 ARG 108 - H PHE 92 far 2 100 3 - 5.3-27.8 HG LEU 89 - H PHE 92 far 0 89 0 - 6.3-8.8 QD LYS 80 - H PHE 92 far 0 65 0 - 8.7-17.1 Violated in 20 structures by 1.75 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.84: HB3 LEU 65 + H PHE 92 OK 76 90 85 100 3.6-6.3 3.1/2401=70, 3.1/1171=65...(10) HB3 LEU 89 + H PHE 92 OK 32 100 40 79 5.7-7.4 3.0/2935=56, 1146/406=45...(4) HB3 LEU 62 - H PHE 92 far 2 85 3 - 2.8-9.0 HB3 LEU 86 - H PHE 92 far 0 100 0 - 7.7-10.9 HB3 LEU 62 - H PHE 392 far 0 85 0 - 9.7-75.8 Violated in 15 structures by 0.29 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 2 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 2.3-4.2 2769=72, 1159/413=61...(13) HB3 LEU 96 + H PHE 92 OK 21 98 33 66 4.6-9.4 3362/4.5=19, 1179/430=19...(7) QD1 LEU 93 - H PHE 92 poor 19 73 30 88 3.8-6.8 4.4/421=53, 3.8/428=42...(5) QD2 LEU 86 - H PHE 92 far 0 81 0 - 6.2-10.0 QG2 ILE 100 - H PHE 92 far 0 97 0 - 6.2-13.0 QD2 LEU 118 - H PHE 92 far 0 100 0 - 7.4-19.0 QD1 LEU 118 - H PHE 392 far 0 81 0 - 8.0-39.5 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.2-20.1 QG1 VAL 77 - H PHE 92 far 0 99 0 - 8.8-19.3 QG2 ILE 100 - H PHE 392 far 0 97 0 - 9.4-43.8 QD2 LEU 118 - H PHE 392 far 0 100 0 - 9.6-38.7 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 1.8-3.6 2401=71, 3230/3.0=61...(20) QD1 LEU 87 - H PHE 92 poor 18 81 23 - 4.5-6.7 QD2 LEU 89 - H PHE 92 poor 17 76 28 83 4.5-7.4 3185/429=31, 3.9/2935=30...(9) QD1 LEU 84 - H PHE 92 far 0 81 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 1.9-4.2 2.1/2401=81, 3229/3.0=66...(21) HG2 ARG 44 - H PHE 92 far 0 100 0 - 8.6-14.8 Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 2.1-5.2 2317=98, 2361/2401=67...(20) QD1 LEU 73 - H PHE 92 far 0 99 0 - 6.9-8.8 HB3 ARG 44 - H PHE 92 far 0 99 0 - 8.6-15.9 QD2 LEU 62 - H PHE 392 far 0 100 0 - 9.8-47.2 Violated in 2 structures by 0.03 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 93 OK 97 100 98 100 3.4-6.2 147/4.3=69, 2317/421=63...(12) QD1 LEU 73 - H LEU 93 far 0 100 0 - 7.6-11.1 QD2 LEU 62 - H LEU 393 far 0 100 0 - 8.8-48.3 Violated in 13 structures by 0.35 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.41: HG2 GLN 101 + H GLY 94 OK 41 73 58 97 4.5-8.2 3324/1181=41, ~3306=34...(13) HB VAL 88 - H GLY 94 far 10 65 15 - 1.6-9.7 HG3 GLU 60 - H GLY 394 far 2 100 3 - 5.0-79.6 QG GLU 99 - H GLY 394 far 0 96 0 - 6.6-52.2 HB2 LEU 87 - H GLY 94 far 0 76 0 - 6.7-10.3 HG3 GLU 60 - H GLY 94 far 0 100 0 - 8.8-16.8 Violated in 16 structures by 0.94 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 1 out of 12 assignments used, quality = 0.28: HB2 LEU 89 + H LEU 93 OK 28 100 70 41 5.2-7.1 3.1/3197=23, 369/4.4=13 HG2 PRO 58 - H LEU 393 far 5 99 5 - 5.8-73.0 HB VAL 119 - H LEU 393 far 2 100 3 - 6.1-71.3 HG3 GLU 85 - H LEU 93 far 0 98 0 - 6.5-11.9 QG GLU 54 - H LEU 393 far 0 100 0 - 7.1-59.2 HB VAL 119 - H LEU 93 far 0 100 0 - 8.4-16.4 HG2 PRO 97 - H LEU 93 far 0 90 0 - 8.5-11.7 HG2 PRO 58 - H LEU 93 far 0 99 0 - 9.0-12.5 HB2 GLN 64 - H LEU 93 far 0 92 0 - 9.1-14.7 HB2 PRO 38 - H LEU 93 far 0 100 0 - 9.7-29.5 QG GLU 54 - H LEU 93 far 0 100 0 - 9.8-15.7 HG3 GLU 114 - H LEU 93 far 0 100 0 - 9.9-25.1 Violated in 20 structures by 1.34 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 12 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.1-3.3 1.8/1178=64, 4.6=47...(12) HB3 GLN 101 - H GLY 94 far 12 100 13 - 4.1-8.7 HB3 GLU 125 - H GLY 394 far 2 96 3 - 3.4-63.4 HG LEU 122 - H GLY 394 far 2 95 3 - 4.8-66.4 HB2 LEU 65 - H GLY 94 far 0 100 0 - 5.3-10.4 QB ARG 46 - H GLY 94 far 0 76 0 - 5.4-14.3 HB2 GLU 53 - H GLY 394 far 0 68 0 - 6.1-82.4 QB ARG 123 - H GLY 394 far 0 68 0 - 6.8-47.5 HB VAL 104 - H GLY 94 far 0 87 0 - 6.9-13.3 QB ARG 123 - H GLY 94 far 0 68 0 - 8.7-19.7 HG LEU 118 - H GLY 394 far 0 95 0 - 8.7-68.2 HB VAL 104 - H GLY 394 far 0 87 0 - 9.3-73.3 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.7-4.6 1725=98, 2.9/431=83...(14) QG ARG 48 - H GLY 94 far 2 96 3 - 5.3-10.4 HG12 ILE 100 - H GLY 94 far 0 60 0 - 8.5-12.0 QG ARG 66 - H GLY 94 far 0 92 0 - 9.0-12.6 QB ALA 43 - H GLY 94 far 0 100 0 - 9.8-15.3 Violated in 8 structures by 0.05 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.4-3.9 1.8/1176=84, 3283=76...(12) HB3 LEU 89 - H GLY 94 far 3 65 5 - 5.2-9.4 HB3 LEU 65 - H GLY 94 far 0 97 0 - 6.1-9.9 HB3 LEU 86 - H GLY 94 far 0 78 0 - 9.8-13.4 Violated in 2 structures by 0.01 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 2 out of 10 assignments used, quality = 0.96: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 2.1-5.0 4.6=76, 2.1/1180=71...(15) HB3 LEU 96 + H GLY 94 OK 67 100 70 96 4.3-7.4 3.1/1181=48, 3.0/3368=39...(15) QG1 VAL 88 - H GLY 94 far 5 97 5 - 2.3-7.8 QG2 ILE 100 - H GLY 94 far 0 87 0 - 6.2-10.8 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.5-17.6 QD1 LEU 118 - H GLY 394 far 0 93 0 - 7.6-39.9 QD2 LEU 86 - H GLY 94 far 0 63 0 - 7.9-11.6 QG2 ILE 100 - H GLY 394 far 0 87 0 - 8.2-44.2 QD2 LEU 118 - H GLY 94 far 0 100 0 - 8.6-16.3 QD2 LEU 118 - H GLY 394 far 0 100 0 - 9.3-39.0 Violated in 10 structures by 0.11 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 3.6-4.7 4.6=79, 3.1/1176=70...(17) QD1 LEU 89 - H GLY 94 far 6 81 8 - 4.2-9.2 Violated in 11 structures by 0.12 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + H GLY 94 OK 97 99 98 100 4.0-5.6 3332/3.6=81...(17) QD1 LEU 96 - H GLY 394 far 0 99 0 - 9.9-46.7 Violated in 8 structures by 0.13 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 - H LEU 396 far 2 95 3 - 4.3-71.3 HB3 ASP 120 - H LEU 96 far 0 95 0 - 8.6-20.5 HG2 GLN 64 - H LEU 96 far 0 99 0 - 9.5-15.1 QB PRO 40 - H LEU 96 far 0 100 0 - 10.0-20.5 Violated in 19 structures by 4.67 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.97: HG2 GLN 101 + H LEU 96 OK 97 100 98 100 2.6-5.0 3337/3.3=64, 434/462=57...(25) HB2 PRO 58 - H LEU 96 far 4 78 5 - 4.6-11.2 QG GLN 105 - H LEU 96 far 0 60 0 - 6.4-13.0 QG GLN 105 - H LEU 396 far 0 60 0 - 6.5-59.6 HG3 GLU 60 - H LEU 96 far 0 89 0 - 6.6-14.3 HG3 GLU 60 - H LEU 396 far 0 89 0 - 7.3-82.8 HB2 PRO 98 - H LEU 96 far 0 63 0 - 7.8-10.3 HB2 PRO 58 - H LEU 396 far 0 78 0 - 8.3-76.5 HB2 PRO 98 - H LEU 396 far 0 63 0 - 8.3-75.8 HG2 GLN 101 - H LEU 396 far 0 100 0 - 9.6-79.5 Violated in 2 structures by 0.02 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 15 assignments used, quality = 0.76: HG3 GLN 101 + H LEU 96 OK 53 76 70 100 2.7-6.1 1.8/1183=69, 3.9/462=47...(25) HB2 GLN 101 + H LEU 96 OK 49 65 75 100 3.2-7.0 3.0/1183=57, 3.0/462=55...(23) QB GLU 54 - H LEU 396 far 10 96 10 - 5.3-60.3 QG PRO 38 - H LEU 96 far 0 90 0 - 6.1-27.6 HB3 PRO 97 - H LEU 396 far 0 100 0 - 6.3-77.2 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.5-7.6 HB3 GLU 60 - H LEU 396 far 0 71 0 - 6.5-80.9 QB GLU 99 - H LEU 396 far 0 90 0 - 7.1-53.5 QB GLU 54 - H LEU 96 far 0 96 0 - 7.2-12.7 HB2 GLN 101 - H LEU 396 far 0 65 0 - 7.4-79.8 HB2 GLU 125 - H LEU 396 far 0 60 0 - 7.4-66.1 HB3 GLU 60 - H LEU 96 far 0 71 0 - 8.0-15.5 QB GLU 99 - H LEU 96 far 0 90 0 - 8.8-10.3 HG3 GLN 101 - H LEU 396 far 0 76 0 - 9.5-78.4 HG LEU 68 - H LEU 96 far 0 97 0 - 9.7-15.9 Violated in 9 structures by 0.19 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.96: HG LEU 96 + H LEU 96 OK 96 100 100 96 1.7-4.6 2.1/1188=56, 2.1/1189=55...(14) QB ALA 61 - H LEU 96 far 0 81 0 - 4.9-7.8 HB2 LEU 122 - H LEU 396 far 0 73 0 - 6.6-68.5 QB ALA 61 - H LEU 396 far 0 81 0 - 7.9-51.8 QB ARG 66 - H LEU 96 far 0 97 0 - 8.8-14.0 Violated in 9 structures by 0.41 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.1-3.7 3.3=100 HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.0-8.6 HB3 LEU 122 - H LEU 396 far 0 100 0 - 6.7-67.6 HG12 ILE 100 - H LEU 396 far 0 100 0 - 8.0-76.6 QG ARG 66 - H LEU 96 far 0 85 0 - 9.4-13.8 QB ALA 63 - H LEU 96 far 0 76 0 - 9.4-13.1 Violated in 9 structures by 0.07 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 10 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.1-3.6 3.3=100 QG2 ILE 100 - H LEU 96 far 15 100 15 - 4.3-7.8 QD1 ILE 100 - H LEU 96 far 7 73 10 - 4.3-7.9 QG1 VAL 88 - H LEU 96 far 2 100 3 - 5.0-9.0 QG2 ILE 100 - H LEU 396 far 2 100 3 - 5.0-46.8 QD1 ILE 100 - H LEU 396 far 2 73 3 - 5.0-45.2 QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.5-15.9 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.0-14.9 QD1 LEU 118 - H LEU 396 far 0 63 0 - 8.8-42.4 QD2 LEU 118 - H LEU 396 far 0 97 0 - 9.4-41.6 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 2 assignments used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 2.5-4.3 2.1/1185=78, 2.1/1189=69...(21) QD1 LEU 96 - H LEU 396 far 0 100 0 - 8.4-49.2 Violated in 8 structures by 0.10 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 2.1-4.3 2.1/1185=79, 2.1/1188=70...(20) QD2 LEU 96 - H LEU 396 far 0 99 0 - 6.9-48.4 Violated in 8 structures by 0.10 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.75: HA PRO 97 + H GLU 99 OK 75 87 100 87 3.7-4.5 2.5/3444=41, 2.5/3445=39...(7) HA PRO 97 - H GLU 399 far 0 87 0 - 6.2-80.4 Violated in 2 structures by 0.04 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 12 assignments used, quality = 0.99: QB GLU 99 + H GLU 99 OK 97 98 100 99 2.0-3.1 3.3=99 HB3 PRO 97 + H GLU 99 OK 69 100 98 71 2.2-4.7 2.3/1190=42, 3.8/3444=19...(8) HG3 GLN 101 - H GLU 99 poor 18 90 35 58 3.5-7.4 1.8/1192=22, 4105/453=21...(8) HB2 GLN 101 - H GLU 99 far 12 83 15 - 4.1-7.2 QB GLU 54 - H GLU 399 far 8 85 10 - 3.2-63.1 QB GLU 54 - H GLU 99 far 6 85 8 - 3.7-13.6 QB GLU 99 - H GLU 399 lone 3 98 25 11 3.2-60.7 3452=4, 3453/224=3...(4) HB3 PRO 97 - H GLU 399 far 2 100 3 - 4.1-81.7 QG PRO 38 - H GLU 99 far 0 98 0 - 5.0-33.8 HG3 GLN 101 - H GLU 399 far 0 90 0 - 6.6-80.3 HB2 GLN 101 - H GLU 399 far 0 83 0 - 7.6-77.9 HB2 GLU 125 - H GLU 399 far 0 78 0 - 8.9-74.3 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.82: QG GLU 99 + H GLU 99 OK 65 68 100 96 1.7-3.6 4.3=75, 1411/3.0=45...(6) HG2 GLN 101 + H GLU 99 OK 47 97 60 80 3.8-7.6 4109/453=36, 4095/3.5=33...(8) QG GLU 99 - H GLU 399 poor 15 68 23 - 3.7-62.2 HB2 PRO 58 - H GLU 399 far 0 60 0 - 5.8-79.8 HG2 GLN 101 - H GLU 399 far 0 97 0 - 8.3-79.5 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.3-15.5 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 13 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 3.1-5.8 4.0/224=78, 4.4/453=59...(15) QD1 ILE 100 + H GLU 99 OK 93 97 98 99 2.2-6.4 5.0/224=64, 2725/3.3=59...(13) QD1 LEU 122 - H GLU 399 poor 20 78 25 - 3.4-49.0 QD2 LEU 122 - H GLU 399 poor 17 76 23 - 3.3-47.4 QG2 ILE 100 - H GLU 399 poor 15 98 35 42 2.5-50.4 1613/4.2=14, 2034/3.0=8...(10) QD1 ILE 100 - H GLU 399 poor 11 97 38 31 2.1-52.0 2725/3.4=9, ~2034=5...(8) QQG VAL 104 - H GLU 99 poor 11 85 25 53 5.0-9.2 3596/1192=26...(4) QD1 LEU 122 - H GLU 99 poor 9 78 50 24 4.1-14.2 3994/224=24 HB3 LEU 96 - H GLU 99 far 9 60 15 - 5.3-8.9 QD2 LEU 122 - H GLU 99 lone 2 76 45 6 4.0-15.3 3078/224=5 QQG VAL 104 - H GLU 399 far 2 85 3 - 6.7-33.0 HB3 LEU 96 - H GLU 399 far 2 60 3 - 6.6-76.6 QD2 LEU 118 - H GLU 99 far 0 73 0 - 7.2-15.5 Violated in 1 structures by 0.01 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 10 assignments used, quality = 0.99: HG2 GLN 101 + HE21 GLN 101 OK 99 100 100 99 2.1-3.5 3.5=80, 3.0/1197=35...(22) QG GLN 105 - HE21 GLN 101 far 5 60 8 - 4.0-11.2 HB2 PRO 98 - HE21 GLN 101 far 2 63 3 - 4.5-8.1 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 6.5-78.1 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 7.0-13.2 QG GLN 105 - HE21 GLN 401 far 0 60 0 - 7.0-61.1 HG2 GLN 101 - HE21 GLN 401 far 0 100 0 - 7.7-81.2 HB2 PRO 98 - HE21 GLN 401 far 0 63 0 - 7.9-77.6 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 8.2-18.0 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 8.6-84.3 Violated in 2 structures by 0.02 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 59 - HE21 GLN 101 far 2 100 3 - 4.6-18.3 HG2 GLN 59 - HE21 GLN 401 far 0 100 0 - 6.6-76.9 QB GLU 90 - HE21 GLN 101 far 0 60 0 - 8.3-14.1 Violated in 20 structures by 4.96 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 15 assignments used, quality = 1.00: HB2 GLN 101 + HE21 GLN 101 OK 98 99 100 99 1.8-4.3 437/1194=56, 1.8/1197=50...(19) HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 2.2-3.6 3.5=92, 1.8/1194=75...(20) QB GLU 99 - HE21 GLN 101 poor 5 87 25 23 4.3-8.7 ~1192=5, 2.5/476=5...(8) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.2-8.1 QG PRO 38 - HE21 GLN 101 far 0 87 0 - 5.8-29.9 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 6.1-78.8 HG3 GLN 101 - HE21 GLN 401 far 0 97 0 - 6.4-80.1 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 6.6-79.0 QB GLU 99 - HE21 GLN 401 far 0 87 0 - 6.8-55.0 HB3 PRO 38 - HE21 GLN 101 far 0 90 0 - 7.8-32.2 HB2 GLU 125 - HE21 GLN 401 far 0 100 0 - 7.8-67.8 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 7.9-13.3 HB2 GLN 101 - HE21 GLN 401 far 0 99 0 - 7.9-81.6 QG PRO 126 - HE21 GLN 101 far 0 100 0 - 9.3-21.5 QG PRO 126 - HE21 GLN 401 far 0 100 0 - 9.4-47.3 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 16 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 1.8-4.4 3.0/1194=66, 4.5=59...(20) HB VAL 104 - HE21 GLN 101 poor 18 100 23 78 4.6-9.6 3589/1201=33...(8) HB3 PRO 98 - HE21 GLN 101 far 10 83 13 - 4.6-7.3 HG LEU 93 - HE21 GLN 101 far 9 63 15 - 3.2-9.8 HB2 ARG 103 - HE21 GLN 101 far 8 65 13 - 3.5-10.3 HB2 GLU 53 - HE21 GLN 401 far 5 100 5 - 4.4-85.2 QB ARG 123 - HE21 GLN 401 far 2 100 3 - 5.1-51.7 HB VAL 104 - HE21 GLN 401 far 0 100 0 - 5.9-78.0 HB3 PRO 98 - HE21 GLN 401 far 0 83 0 - 7.0-79.4 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 7.4-18.5 HB3 GLN 101 - HE21 GLN 401 far 0 87 0 - 7.4-80.1 HG LEU 93 - HE21 GLN 401 far 0 63 0 - 8.1-81.2 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 9.0-15.9 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 9.2-16.9 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 9.4-74.8 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 9.4-73.8 Violated in 8 structures by 0.16 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.94: HB2 LEU 96 + HE21 GLN 101 OK 91 93 98 100 1.7-5.5 1206/1.7=69, 3.1/1201=52...(29) HG12 ILE 100 + HE21 GLN 101 OK 38 85 48 95 3.8-7.8 3493/481=36...(15) HB3 LEU 122 - HE21 GLN 101 far 2 97 3 - 5.4-18.0 HG12 ILE 100 - HE21 GLN 401 far 2 85 3 - 5.7-78.3 HB2 LEU 96 - HE21 GLN 401 far 0 93 0 - 7.0-81.2 HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 8.8-69.3 Violated in 2 structures by 0.02 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.43: HB3 LEU 93 + HE21 GLN 101 OK 43 71 73 83 4.1-8.6 2.9/455=39, 3.1/3291=28...(8) QB ALA 115 - HE21 GLN 101 far 0 97 0 - 6.9-11.5 QB ALA 115 - HE21 GLN 401 far 0 97 0 - 7.3-46.7 HB3 LEU 93 - HE21 GLN 401 far 0 71 0 - 8.3-79.3 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 8.6-80.8 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.4-14.2 Violated in 15 structures by 1.01 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 4 out of 13 assignments used, quality = 0.96: HB3 LEU 96 + HE21 GLN 101 OK 67 78 85 100 1.9-6.3 1.8/1198=54, 3.1/1201=52...(30) QG2 ILE 100 + HE21 GLN 101 OK 62 100 63 99 3.9-7.6 1609/1201=54...(23) QQG VAL 104 + HE21 GLN 101 OK 45 68 73 91 3.5-7.7 3596/1194=44...(10) QD1 ILE 100 + HE21 GLN 101 OK 41 87 50 95 3.0-7.8 3472/1202=37...(18) QD1 LEU 122 - HE21 GLN 101 poor 12 60 20 - 4.3-12.7 QG2 ILE 100 - HE21 GLN 401 far 10 100 10 - 4.0-48.2 QD1 ILE 100 - HE21 GLN 401 far 4 87 5 - 5.4-46.6 QQG VAL 104 - HE21 GLN 401 far 2 68 3 - 4.5-33.0 QD1 LEU 122 - HE21 GLN 401 far 2 60 3 - 4.9-43.7 HB3 LEU 96 - HE21 GLN 401 far 0 78 0 - 5.8-82.1 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 6.4-12.9 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 7.3-13.6 QD2 LEU 118 - HE21 GLN 401 far 0 89 0 - 8.0-42.9 Violated in 1 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 2.5-4.8 1209/1.7=69, 2.1/1202=68...(32) QD1 LEU 96 - HE21 GLN 401 far 5 100 5 - 4.1-50.6 Violated in 1 structures by 0.01 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 1.6-6.0 2.1/1201=85, ~1209=60...(33) QD2 LEU 96 - HE21 GLN 401 far 7 92 8 - 4.1-49.8 Violated in 3 structures by 0.09 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 12 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.4-4.1 3.5=100 HB2 PRO 98 - HE22 GLN 101 poor 18 78 23 - 3.3-8.9 QG GLN 105 - HE22 GLN 101 far 6 76 8 - 3.2-11.3 HB2 PRO 58 - HE22 GLN 401 far 0 90 0 - 5.6-77.8 QG GLN 105 - HE22 GLN 401 far 0 76 0 - 6.0-60.8 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 7.5-14.8 HG3 GLU 60 - HE22 GLN 401 far 0 76 0 - 7.5-84.0 HG2 GLU 60 - HE22 GLN 401 far 0 60 0 - 7.8-83.1 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 8.2-19.8 HB2 PRO 98 - HE22 GLN 401 far 0 78 0 - 9.2-77.4 HG2 GLN 101 - HE22 GLN 401 far 0 100 0 - 9.3-80.9 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 9.4-19.1 Violated in 10 structures by 0.09 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 14 assignments used, quality = 1.00: 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 94 95 100 100 3.2-5.2 437/3.5=59, 1.8/1205=57...(20) QB GLU 99 - HE22 GLN 101 poor 6 100 25 23 4.1-9.5 ~1192=7, 2.5/478=6...(7) QB GLU 54 - HE22 GLN 401 far 5 68 8 - 3.9-61.6 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 5.7-78.7 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 5.8-9.2 QG PRO 38 - HE22 GLN 101 far 0 100 0 - 5.8-30.2 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 7.3-15.4 QB GLU 99 - HE22 GLN 401 far 0 100 0 - 7.8-54.7 HB2 GLU 125 - HE22 GLN 401 far 0 92 0 - 7.8-67.6 HG3 GLN 101 - HE22 GLN 401 far 0 98 0 - 8.0-79.8 QG PRO 126 - HE22 GLN 401 far 0 73 0 - 8.4-47.1 HB2 GLN 101 - HE22 GLN 401 far 0 95 0 - 9.1-81.2 QG PRO 126 - HE22 GLN 101 far 0 73 0 - 9.2-22.8 Violated in 5 structures by 0.02 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 1 out of 10 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.3-5.0 4.5=88, 3511/3.5=70...(21) HB3 ARG 103 - HE22 GLN 101 far 15 87 18 - 4.1-11.8 HB2 LEU 93 - HE22 GLN 101 far 7 100 8 - 5.5-10.7 HG LEU 122 - HE22 GLN 101 far 2 100 3 - 4.2-18.7 HB3 GLU 125 - HE22 GLN 401 far 0 100 0 - 6.1-68.0 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 7.8-70.9 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 8.3-73.3 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 8.9-16.7 HB3 GLN 101 - HE22 GLN 401 far 0 90 0 - 9.1-79.8 HG LEU 118 - HE22 GLN 401 far 0 100 0 - 9.5-72.5 Violated in 7 structures by 0.15 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 7 assignments used, quality = 0.66: HB2 LEU 96 + HE22 GLN 101 OK 66 81 83 100 3.2-7.2 1198/1.7=59, 3.1/1209=53...(32) HG12 ILE 100 - HE22 GLN 101 far 5 96 5 - 4.2-9.5 HB3 LEU 122 - HE22 GLN 101 far 2 100 3 - 4.6-19.6 HG12 ILE 100 - HE22 GLN 401 far 2 96 3 - 6.0-78.0 HB2 LEU 96 - HE22 GLN 401 far 0 81 0 - 7.1-80.8 QB ALA 63 - HE22 GLN 401 far 0 90 0 - 8.9-51.3 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 9.1-69.0 Violated in 13 structures by 0.74 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 62 - HE22 GLN 401 far 2 99 3 - 6.9-80.4 QB ALA 115 - HE22 GLN 401 far 0 100 0 - 7.4-46.4 QB ALA 115 - HE22 GLN 101 far 0 100 0 - 7.7-12.4 Violated in 20 structures by 4.04 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 3 out of 12 assignments used, quality = 0.85: HB3 LEU 96 + HE22 GLN 101 OK 68 90 75 100 2.8-8.0 1.8/1206=86, 3.1/1209=59...(33) QG2 ILE 100 + HE22 GLN 101 OK 42 100 43 99 5.1-8.0 1609/1209=61...(18) QD1 ILE 100 + HE22 GLN 101 OK 20 73 30 92 3.8-9.2 ~1675=34, 3489/482=31...(16) QG2 ILE 100 - HE22 GLN 401 far 10 100 10 - 4.7-47.9 QD1 ILE 100 - HE22 GLN 401 far 6 73 8 - 5.0-46.3 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 6.9-13.9 HB3 LEU 96 - HE22 GLN 401 far 0 90 0 - 7.3-82.4 QD1 LEU 118 - HE22 GLN 401 far 0 63 0 - 7.7-43.4 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 8.0-15.6 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 8.2-14.6 QD2 LEU 118 - HE22 GLN 401 far 0 97 0 - 8.8-42.6 QG1 VAL 88 - HE22 GLN 401 far 0 100 0 - 9.5-49.8 Violated in 8 structures by 0.17 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 3.8-6.0 1201/1.7=89, 3.1/1206=77...(28) QD1 LEU 96 - HE22 GLN 401 far 7 99 8 - 5.1-50.3 Violated in 5 structures by 0.12 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 5 assignments used, quality = 0.96: QB ALA 102 + H ALA 102 OK 96 97 100 99 2.0-2.4 2.9=97, 1793/457=24...(10) QB ALA 102 - H ALA 402 far 5 97 5 - 4.1-50.4 QB ALA 55 - H ALA 402 far 0 76 0 - 5.9-53.4 HB3 LEU 118 - H ALA 402 far 0 97 0 - 8.7-75.2 HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.8-15.8 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 3 out of 11 assignments used, quality = 0.98: QQG VAL 104 + H ALA 102 OK 85 96 93 96 3.6-5.8 1586/3.0=54...(14) QG2 ILE 100 + H ALA 102 OK 77 90 90 95 3.7-5.7 4.4/467=47, 1609/1212=36...(12) QD1 ILE 100 + H ALA 102 OK 42 100 53 80 4.0-6.9 3489/467=44...(8) QD1 LEU 122 - H ALA 102 far 14 92 15 - 5.1-11.0 QD1 ILE 100 - H ALA 402 far 10 100 10 - 2.4-50.2 QG2 ILE 100 - H ALA 402 far 9 90 10 - 2.5-51.1 QD2 LEU 122 - H ALA 102 far 9 90 10 - 4.8-12.4 QQG VAL 104 - H ALA 402 far 5 96 5 - 4.6-33.6 QD1 LEU 122 - H ALA 402 far 5 92 5 - 3.2-47.3 QD2 LEU 122 - H ALA 402 far 2 90 3 - 4.1-45.7 QG1 VAL 88 - H ALA 102 far 0 76 0 - 8.6-14.7 Violated in 12 structures by 0.15 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 4.1-5.5 3331/3.6=78, 1140/467=64...(11) QD1 LEU 96 - H ALA 402 far 9 93 10 - 1.9-48.8 Violated in 4 structures by 0.10 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 2 out of 14 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 96 100 100 96 1.9-4.2 1.8/1214=58, 3533=49...(14) HG3 GLN 101 + H ALA 102 OK 90 100 93 98 1.7-4.7 3.0/1214=42, 4089/3.6=36...(19) HG3 GLN 101 - H ALA 402 far 2 100 3 - 3.8-81.1 QB GLU 99 - H ALA 102 far 0 97 0 - 5.0-6.3 QG PRO 126 - H ALA 102 far 0 97 0 - 5.0-20.7 QB GLU 99 - H ALA 402 far 0 97 0 - 5.4-58.9 HB3 PRO 97 - H ALA 102 far 0 78 0 - 5.9-8.4 HB2 GLN 101 - H ALA 402 far 0 100 0 - 6.1-78.6 HB3 PRO 58 - H ALA 402 far 0 87 0 - 6.4-80.8 QG PRO 38 - H ALA 102 far 0 97 0 - 6.7-34.0 HB3 PRO 97 - H ALA 402 far 0 78 0 - 6.9-82.3 HB2 GLU 125 - H ALA 102 far 0 100 0 - 8.8-20.2 HB3 PRO 38 - H ALA 102 far 0 76 0 - 8.9-36.8 HB3 PRO 58 - H ALA 102 far 0 87 0 - 9.5-14.6 Violated in 2 structures by 0.03 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 14 assignments used, quality = 0.95: HB3 GLN 101 + H ALA 102 OK 95 97 100 97 1.7-3.7 3530=53, 1.8/3533=52...(15) HB3 ARG 103 - H ALA 102 poor 10 73 30 46 4.2-6.4 3.8/230=24, ~3558=18...(6) HB VAL 104 - H ALA 102 far 2 71 3 - 4.9-6.6 HB3 GLN 101 - H ALA 402 far 0 97 0 - 5.8-79.3 HB2 LEU 93 - H ALA 102 far 0 97 0 - 6.0-10.7 HB VAL 104 - H ALA 402 far 0 71 0 - 6.1-81.5 HG LEU 122 - H ALA 402 far 0 99 0 - 6.1-75.5 HB3 ARG 103 - H ALA 402 far 0 73 0 - 6.6-78.0 HB2 LEU 93 - H ALA 402 far 0 97 0 - 7.6-73.8 HG LEU 122 - H ALA 102 far 0 99 0 - 7.9-15.0 HG LEU 118 - H ALA 402 far 0 99 0 - 8.9-77.2 HG LEU 118 - H ALA 102 far 0 99 0 - 9.2-14.2 HB3 GLU 125 - H ALA 102 far 0 100 0 - 9.8-18.8 HB3 GLU 125 - H ALA 402 far 0 100 0 - 9.9-72.5 Violated in 3 structures by 0.03 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.97: QG GLN 105 + H GLN 105 OK 97 98 100 99 1.9-4.0 2.1/1216=77, 3605=74...(13) HG2 GLN 101 - H GLN 105 far 11 89 13 - 3.2-9.2 QG GLN 105 - H GLN 405 far 2 98 3 - 3.0-59.0 HB2 PRO 58 - H GLN 405 far 0 100 0 - 4.9-80.9 HG2 GLU 85 - H GLN 105 far 0 100 0 - 5.5-23.4 HG2 GLN 101 - H GLN 405 far 0 89 0 - 7.2-80.2 HB2 PRO 58 - H GLN 105 far 0 100 0 - 8.6-15.4 HG2 GLU 81 - H GLN 105 far 0 68 0 - 8.6-28.1 HB2 PRO 98 - H GLN 405 far 0 99 0 - 8.7-80.8 HG2 GLU 60 - H GLN 105 far 0 92 0 - 9.2-22.9 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.4-11.6 Violated in 10 structures by 0.16 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 19 assignments used, quality = 0.96: QB GLN 105 + H GLN 105 OK 96 100 100 96 2.0-2.6 3.2=70, 2.1/1215=48...(8) QB GLN 105 - H GLN 405 far 2 100 3 - 4.1-61.0 HB2 LEU 118 - H GLN 105 far 2 76 3 - 3.2-12.6 QG PRO 126 - H GLN 105 far 0 57 0 - 4.6-21.6 HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.2-10.4 QB GLU 85 - H GLN 105 far 0 71 0 - 5.5-20.6 HB3 PRO 58 - H GLN 405 far 0 76 0 - 6.3-81.1 HB2 LEU 118 - H GLN 405 far 0 76 0 - 6.4-73.1 QB GLN 59 - H GLN 405 far 0 96 0 - 6.9-60.5 HG3 PRO 97 - H GLN 105 far 0 100 0 - 7.6-12.7 HB2 PRO 112 - H GLN 105 far 0 100 0 - 7.7-17.7 HG3 PRO 97 - H GLN 405 far 0 100 0 - 8.3-81.2 HB3 PRO 58 - H GLN 105 far 0 76 0 - 8.6-15.7 QB GLU 114 - H GLN 105 far 0 90 0 - 8.9-14.7 QG PRO 126 - H GLN 405 far 0 57 0 - 9.0-49.7 HG3 PRO 98 - H GLN 405 far 0 100 0 - 9.0-80.3 QB PRO 75 - H GLN 105 far 0 98 0 - 9.4-27.7 QB GLN 59 - H GLN 105 far 0 96 0 - 9.7-17.6 HG2 PRO 109 - H GLN 405 far 0 99 0 - 9.8-77.2 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 2 out of 16 assignments used, quality = 0.47: HB2 ARG 103 + H GLN 105 OK 30 99 48 63 4.3-5.4 3569/494=37, 3.8/495=31...(4) HG LEU 93 + H GLN 105 OK 25 99 35 72 2.8-12.3 2.1/3295=30, ~3279=22...(6) HB2 ARG 103 - H GLN 405 far 10 99 10 - 2.9-78.0 HG LEU 93 - H GLN 405 far 2 99 3 - 3.6-76.7 HB3 PRO 126 - H GLN 105 far 0 81 0 - 5.9-23.1 QB GLU 54 - H GLN 405 far 0 92 0 - 6.2-63.7 HB2 PRO 109 - H GLN 105 far 0 96 0 - 6.6-11.8 QB ARG 123 - H GLN 105 far 0 60 0 - 8.3-14.6 QB ARG 123 - H GLN 405 far 0 60 0 - 8.6-54.4 QG PRO 75 - H GLN 105 far 0 90 0 - 8.8-27.9 HB3 PRO 98 - H GLN 405 far 0 93 0 - 8.8-82.6 HB2 PRO 109 - H GLN 405 far 0 96 0 - 8.9-77.1 HB3 PRO 98 - H GLN 105 far 0 93 0 - 9.0-11.6 HB3 GLU 60 - H GLN 405 far 0 100 0 - 9.3-81.5 HB2 GLU 81 - H GLN 105 far 0 97 0 - 9.4-25.2 QB GLN 82 - H GLN 105 far 0 100 0 - 9.7-26.5 Violated in 18 structures by 1.06 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 99 3.6-5.4 2.1/513=87, 3.6/495=61...(7) QB ALA 102 - H GLN 405 far 2 97 3 - 5.9-49.5 QB ALA 55 - H GLN 405 far 0 100 0 - 8.1-53.5 Violated in 18 structures by 0.42 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 12 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.7-3.5 3.5=79, 1.9/3577=51...(16) QG2 ILE 100 - H GLN 105 poor 19 76 40 62 4.0-9.0 1609/1220=23...(7) QQG VAL 104 - H GLN 405 far 10 100 10 - 3.5-33.8 QD1 LEU 122 - H GLN 105 far 10 99 10 - 4.2-8.8 QD1 ILE 100 - H GLN 405 far 5 100 5 - 4.1-49.2 QD1 ILE 100 - H GLN 105 far 2 100 3 - 4.7-8.7 QD2 LEU 122 - H GLN 105 far 2 98 3 - 4.0-10.3 QG2 ILE 100 - H GLN 405 far 0 76 0 - 5.6-50.8 QD1 LEU 122 - H GLN 405 far 0 99 0 - 5.6-46.3 QD2 LEU 122 - H GLN 405 far 0 98 0 - 5.8-44.7 QG1 VAL 77 - H GLN 105 far 0 68 0 - 9.5-32.8 QD2 LEU 86 - H GLN 105 far 0 95 0 - 9.8-21.8 Violated in 1 structures by 0.01 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + H GLN 105 OK 87 99 88 100 3.5-8.6 3591/3.5=83, 3359=80...(12) QD1 LEU 96 - H GLN 405 far 7 99 8 - 3.1-48.9 Violated in 8 structures by 0.42 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 10 assignments used, quality = 0.92: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 + HE21 GLN 105 OK 21 97 38 57 1.9-10.8 ~1229=15, 1228/1.7=14...(8) QG GLN 105 - HE21 GLN 405 far 5 90 5 - 2.9-61.0 HB2 PRO 58 - HE21 GLN 405 far 2 98 3 - 3.9-77.6 HG2 GLU 85 - HE21 GLN 105 far 0 99 0 - 5.7-22.5 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 6.3-13.1 HG2 GLN 101 - HE21 GLN 405 far 0 97 0 - 7.7-80.9 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 9.1-18.6 HB2 PRO 98 - HE21 GLN 405 far 0 92 0 - 9.5-77.4 HG3 GLU 60 - HE21 GLN 405 far 0 57 0 - 9.7-82.2 Violated in 1 structures by 0.01 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 17 assignments used, quality = 0.98: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.7-4.2 4.0=100 HB2 GLN 101 + HE21 GLN 105 OK 24 63 63 60 2.6-9.4 1229/1.7=23, ~1229=17...(7) QB GLN 105 - HE21 GLN 405 far 2 97 3 - 2.1-59.2 HB3 PRO 58 - HE21 GLN 405 far 2 97 3 - 5.3-78.3 QG PRO 126 - HE21 GLN 105 far 2 89 3 - 3.3-23.6 QB GLN 59 - HE21 GLN 405 far 2 71 3 - 4.0-57.4 HB2 GLN 101 - HE21 GLN 405 far 0 63 0 - 6.4-81.1 HB2 GLU 125 - HE21 GLN 105 far 0 68 0 - 7.2-23.2 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 7.2-14.5 QG PRO 126 - HE21 GLN 405 far 0 89 0 - 7.3-46.6 HB2 GLU 125 - HE21 GLN 405 far 0 68 0 - 7.4-67.1 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 7.8-12.7 HG3 PRO 97 - HE21 GLN 405 far 0 92 0 - 8.2-77.8 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 8.6-14.2 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 8.8-19.4 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 8.9-18.1 QB GLN 59 - HE21 GLN 105 far 0 71 0 - 9.6-19.7 Violated in 1 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.80: QB ALA 102 + HE21 GLN 105 OK 80 87 93 99 3.3-7.6 2.1/496=84, ~497=60...(8) QB ALA 115 - HE21 GLN 105 far 6 76 8 - 5.3-13.5 QB ALA 55 - HE21 GLN 405 far 2 100 3 - 5.3-53.3 QB ALA 102 - HE21 GLN 405 far 2 87 3 - 6.5-46.6 QB ALA 115 - HE21 GLN 405 far 0 76 0 - 9.0-46.5 Violated in 6 structures by 0.37 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 13 assignments used, quality = 0.75: QD1 LEU 93 + HE21 GLN 105 OK 75 89 85 99 1.8-10.6 2.1/1342=65, 1230/1.7=61...(9) HB3 LEU 96 - HE21 GLN 105 poor 20 100 20 - 3.6-12.1 QG2 ILE 100 - HE21 GLN 105 far 13 87 15 - 5.1-10.0 QD2 LEU 118 - HE21 GLN 105 far 2 100 3 - 5.9-11.7 QD1 LEU 118 - HE21 GLN 105 far 2 93 3 - 4.0-11.5 QD1 LEU 93 - HE21 GLN 405 far 0 89 0 - 6.2-47.8 QG2 ILE 100 - HE21 GLN 405 far 0 87 0 - 6.3-47.9 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 6.3-17.1 QD1 LEU 118 - HE21 GLN 405 far 0 93 0 - 6.8-43.5 HB3 LEU 96 - HE21 GLN 405 far 0 100 0 - 7.2-79.9 QD2 LEU 118 - HE21 GLN 405 far 0 100 0 - 8.5-42.6 QD2 LEU 86 - HE21 GLN 105 far 0 63 0 - 8.6-21.4 QG1 VAL 88 - HE21 GLN 405 far 0 97 0 - 8.9-47.3 Violated in 5 structures by 0.57 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 16 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.3-3.5 4.0=100 QB GLN 105 - H GLY 406 far 5 100 5 - 4.1-59.4 HG2 PRO 109 - H GLY 106 far 2 93 3 - 5.8-10.1 QG PRO 126 - H GLY 106 far 2 73 3 - 4.4-21.2 HB2 LEU 118 - H GLY 106 far 2 60 3 - 4.5-10.3 HB2 LEU 118 - H GLY 406 far 2 60 3 - 6.0-74.0 QB GLN 59 - H GLY 406 far 0 87 0 - 6.4-60.9 HB3 PRO 58 - H GLY 406 far 0 89 0 - 7.1-79.2 HG2 PRO 109 - H GLY 406 far 0 93 0 - 7.8-77.2 QB PRO 75 - H GLY 106 far 0 100 0 - 8.0-30.1 QG PRO 126 - H GLY 406 far 0 73 0 - 8.1-50.3 HG3 PRO 97 - H GLY 406 far 0 99 0 - 8.6-80.9 QB GLU 114 - H GLY 106 far 0 78 0 - 8.7-13.2 HB2 PRO 112 - H GLY 106 far 0 99 0 - 9.2-17.4 HG3 PRO 98 - H GLY 406 far 0 97 0 - 9.3-81.2 HG3 PRO 97 - H GLY 106 far 0 99 0 - 9.9-14.2 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 9 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.0-4.7 4.7=100 HG2 GLN 101 - H GLY 106 far 7 100 8 - 5.6-11.0 QG GLN 105 - H GLY 406 far 6 76 8 - 3.3-57.4 HG2 GLN 101 - H GLY 406 far 2 100 3 - 5.8-78.4 HG2 GLU 85 - H GLY 106 far 2 95 3 - 6.3-26.1 HB2 PRO 58 - H GLY 406 far 2 90 3 - 6.7-79.1 HG3 GLU 60 - H GLY 406 far 0 76 0 - 9.8-78.1 HB2 PRO 98 - H GLY 406 far 0 78 0 - 9.9-81.8 HB2 PRO 58 - H GLY 106 far 0 90 0 - 10.0-16.7 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 10 assignments used, quality = 0.93: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 29 97 40 75 2.1-9.3 1.8/1229=27, 3.0/1229=25...(9) HB2 PRO 58 - HE22 GLN 405 far 2 98 3 - 4.3-78.2 QG GLN 105 - HE22 GLN 405 far 2 90 3 - 4.0-61.4 HG2 GLU 85 - HE22 GLN 105 far 0 99 0 - 6.1-21.1 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.6-12.1 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 7.4-19.0 HG2 GLN 101 - HE22 GLN 405 far 0 97 0 - 7.7-81.4 HG3 GLU 60 - HE22 GLN 405 far 0 57 0 - 8.4-83.1 HG2 GLU 60 - HE22 GLN 405 far 0 78 0 - 8.8-82.2 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 2 out of 15 assignments used, quality = 0.50: HB2 GLN 101 + HE22 GLN 105 OK 32 99 68 48 2.4-8.3 3.0/1228=18, 3.0/4100=16...(6) HG3 GLN 101 + HE22 GLN 105 OK 27 97 48 59 2.6-8.9 4100=24, 1.8/1228=22...(6) QG PRO 126 - HE22 GLN 105 far 2 100 3 - 4.5-23.1 HB2 GLN 101 - HE22 GLN 405 far 2 99 3 - 5.4-81.8 HB3 PRO 58 - HE22 GLN 405 far 2 97 3 - 5.2-78.8 QG PRO 126 - HE22 GLN 405 far 0 100 0 - 6.0-47.2 HB2 GLU 125 - HE22 GLN 405 far 0 100 0 - 6.5-67.7 HG3 GLN 101 - HE22 GLN 405 far 0 97 0 - 6.9-80.3 HB2 GLU 125 - HE22 GLN 105 far 0 100 0 - 8.4-23.5 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 8.7-19.1 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.7-11.6 QB GLU 99 - HE22 GLN 405 far 0 87 0 - 9.0-55.1 QG PRO 38 - HE22 GLN 105 far 0 87 0 - 9.0-35.1 HB3 PRO 97 - HE22 GLN 405 far 0 60 0 - 9.3-79.0 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.8-14.5 Violated in 10 structures by 0.55 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 13 assignments used, quality = 0.75: QD1 LEU 93 + HE22 GLN 105 OK 75 89 85 100 1.8-9.2 1224/1.7=86, 2.1/1231=68...(10) QG2 ILE 100 - HE22 GLN 105 poor 20 87 23 - 4.7-10.7 HB3 LEU 96 - HE22 GLN 105 poor 11 100 23 50 4.0-12.1 390/521=14, 3333/1228=11...(7) QD1 LEU 118 - HE22 GLN 105 far 9 93 10 - 4.2-12.2 QD2 LEU 118 - HE22 GLN 105 far 2 100 3 - 5.4-13.1 QG1 VAL 88 - HE22 GLN 105 far 2 97 3 - 5.2-15.8 QD1 LEU 93 - HE22 GLN 405 far 2 89 3 - 4.9-48.6 QG2 ILE 100 - HE22 GLN 405 far 0 87 0 - 7.3-48.3 QD1 LEU 118 - HE22 GLN 405 far 0 93 0 - 8.3-43.9 QD2 LEU 118 - HE22 GLN 405 far 0 100 0 - 8.3-43.0 QG1 VAL 88 - HE22 GLN 405 far 0 97 0 - 8.5-48.1 QD2 LEU 86 - HE22 GLN 105 far 0 63 0 - 8.8-20.2 HB3 LEU 96 - HE22 GLN 405 far 0 100 0 - 8.9-80.9 Violated in 4 structures by 0.45 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.80: QD2 LEU 93 + HE22 GLN 105 OK 80 100 80 100 2.8-10.3 1342/1.7=78, 2.1/1230=73...(12) QD1 LEU 89 - HE22 GLN 105 far 12 93 13 - 4.7-14.3 QD2 LEU 93 - HE22 GLN 405 far 2 100 3 - 3.0-49.5 QD1 LEU 89 - HE22 GLN 405 far 2 93 3 - 5.9-48.4 Violated in 9 structures by 0.77 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.98: QG GLN 107 + H GLN 107 OK 98 99 100 98 1.7-3.9 2.1/1233=76, 4.4=54...(13) QG GLN 107 - H GLN 407 far 7 99 8 - 1.9-59.4 HG2 GLU 81 - H GLN 107 far 0 92 0 - 5.2-32.2 HG3 GLN 59 - H GLN 407 far 0 89 0 - 7.0-81.3 QG GLN 82 - H GLN 107 far 0 95 0 - 8.9-31.0 Violated in 10 structures by 0.12 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 99 2.0-3.4 3.3=93, 2.1/1232=56...(7) QB GLN 107 - H GLN 407 far 2 73 3 - 2.2-57.8 QG GLU 125 - H GLN 407 far 0 85 0 - 4.9-52.3 HB2 PRO 126 - H GLN 107 far 0 97 0 - 5.4-23.8 HB VAL 88 - H GLN 107 far 0 100 0 - 7.8-27.0 QG GLU 99 - H GLN 407 far 0 92 0 - 8.0-59.8 QG GLU 125 - H GLN 107 far 0 85 0 - 8.7-18.6 HB2 PRO 126 - H GLN 407 far 0 97 0 - 9.4-66.5 QG GLU 99 - H GLN 107 far 0 92 0 - 9.8-14.4 Violated in 2 structures by 0.01 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 15 assignments used, quality = 0.00: HB VAL 104 - H GLN 407 far 5 97 5 - 3.2-79.6 HB VAL 104 - H GLN 107 far 2 97 3 - 4.7-6.2 HG LEU 93 - H GLN 107 far 2 81 3 - 4.6-16.6 HB2 ARG 103 - H GLN 107 far 0 83 0 - 5.3-8.0 HB3 PRO 126 - H GLN 107 far 0 99 0 - 5.4-22.6 QG PRO 75 - H GLN 107 far 0 97 0 - 5.4-31.6 HB2 ARG 103 - H GLN 407 far 0 83 0 - 5.5-78.8 HB2 PRO 109 - H GLN 107 far 0 92 0 - 5.8-8.0 HB3 GLN 101 - H GLN 407 far 0 71 0 - 5.9-77.2 HG LEU 93 - H GLN 407 far 0 81 0 - 6.1-74.7 HB2 PRO 109 - H GLN 407 far 0 92 0 - 6.1-77.9 QB ARG 123 - H GLN 407 far 0 100 0 - 7.3-54.9 HB3 GLN 101 - H GLN 107 far 0 71 0 - 7.7-11.5 QB ARG 123 - H GLN 107 far 0 100 0 - 8.7-14.3 QB GLN 82 - H GLN 107 far 0 76 0 - 8.7-30.5 Violated in 19 structures by 1.55 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 2 out of 17 assignments used, quality = 0.77: QQG VAL 104 + H GLN 107 OK 64 68 100 94 3.1-4.3 2.3/528=63, 3617/3.0=41...(10) QD2 LEU 118 + H GLN 107 OK 37 89 43 98 2.3-7.3 3933/3.3=55...(12) QD1 LEU 122 - H GLN 107 far 11 60 18 - 4.3-9.7 QQG VAL 104 - H GLN 407 far 7 68 10 - 1.8-32.3 QD2 LEU 118 - H GLN 407 far 4 89 5 - 3.8-46.2 QD1 LEU 122 - H GLN 407 far 0 60 0 - 5.5-46.9 QG2 ILE 100 - H GLN 107 far 0 100 0 - 5.9-11.7 QD1 ILE 100 - H GLN 107 far 0 87 0 - 6.3-10.2 HB3 LEU 96 - H GLN 407 far 0 78 0 - 7.0-75.4 QD1 ILE 100 - H GLN 407 far 0 87 0 - 7.1-49.8 QG1 VAL 88 - H GLN 107 far 0 98 0 - 7.3-20.9 HB3 LEU 96 - H GLN 107 far 0 78 0 - 8.4-14.0 QG2 VAL 77 - H GLN 107 far 0 96 0 - 8.4-31.9 QG1 VAL 77 - H GLN 107 far 0 100 0 - 8.5-32.8 QG2 ILE 100 - H GLN 407 far 0 100 0 - 8.9-49.5 QG1 VAL 88 - H GLN 407 far 0 98 0 - 8.9-43.8 QD2 LEU 86 - H GLN 107 far 0 99 0 - 9.6-25.7 Violated in 2 structures by 0.01 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-3.5 2.3=100 QG GLN 107 - HE21 GLN 407 far 5 99 5 - 4.0-59.1 HG3 GLN 59 - HE21 GLN 407 far 0 89 0 - 5.6-77.8 HG2 GLU 81 - HE21 GLN 107 far 0 92 0 - 8.5-28.2 HG2 GLU 60 - HE21 GLN 107 far 0 68 0 - 9.6-23.3 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 6 assignments used, quality = 0.00: HB2 PRO 126 - HE21 GLN 107 far 9 87 10 - 2.9-21.3 QG GLU 99 - HE21 GLN 407 far 0 99 0 - 5.5-60.5 QG GLU 125 - HE21 GLN 407 far 0 68 0 - 5.6-55.2 QG GLU 125 - HE21 GLN 107 far 0 68 0 - 6.0-16.9 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 7.7-15.3 HB VAL 88 - HE21 GLN 107 far 0 99 0 - 7.9-23.9 Violated in 18 structures by 3.43 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 1 out of 17 assignments used, quality = 0.69: HB VAL 104 + HE21 GLN 107 OK 69 97 73 97 3.3-6.8 3.0/489=59, 1243/1.7=49...(8) HB2 ARG 103 - HE21 GLN 107 poor 18 83 50 44 2.3-10.3 3.0/507=31, 1243/1.7=11 HB2 PRO 109 - HE21 GLN 107 poor 12 92 30 43 2.7-9.1 3689/1240=15, 1243/1.7=8...(9) HB3 PRO 126 - HE21 GLN 107 far 10 99 10 - 2.7-19.9 HG LEU 93 - HE21 GLN 107 far 4 81 5 - 5.2-13.3 HB VAL 104 - HE21 GLN 407 far 2 97 3 - 5.5-76.0 HB2 ARG 103 - HE21 GLN 407 far 2 83 3 - 4.2-79.9 HB3 GLN 101 - HE21 GLN 407 far 2 71 3 - 5.2-73.6 QB ARG 123 - HE21 GLN 407 far 0 100 0 - 6.1-57.7 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 6.6-14.7 HB2 PRO 109 - HE21 GLN 407 far 0 92 0 - 7.4-74.7 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 7.5-12.9 HG LEU 93 - HE21 GLN 407 far 0 81 0 - 7.6-71.1 QG PRO 75 - HE21 GLN 107 far 0 97 0 - 7.8-28.6 HB3 PRO 98 - HE21 GLN 107 far 0 95 0 - 9.5-17.6 HB3 PRO 98 - HE21 GLN 407 far 0 95 0 - 9.8-77.5 HB3 GLU 60 - HE21 GLN 407 far 0 60 0 - 10.0-76.2 Violated in 19 structures by 1.20 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.87: HB3 LEU 118 + HE21 GLN 107 OK 87 97 90 99 3.5-8.8 3586/489=53, ~3936=52...(11) HB3 LEU 118 - HE21 GLN 407 far 7 97 8 - 3.4-78.0 QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.5-10.5 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 6.9-48.7 Violated in 5 structures by 0.46 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 14 assignments used, quality = 0.80: QQG VAL 104 + HE21 GLN 107 OK 63 68 95 98 1.7-5.4 2.3/489=54, 1.9/1238=42...(16) QD2 LEU 118 + HE21 GLN 107 OK 44 89 50 99 1.6-7.0 3934/2.3=60, 3914/1.7=46...(18) QG2 ILE 100 - HE21 GLN 107 poor 5 100 23 24 4.3-12.3 1616/489=16, 456/1238=4...(4) QD1 LEU 122 - HE21 GLN 107 lone 4 60 55 12 2.6-9.9 3559/507=4, 452/489=4...(4) QQG VAL 104 - HE21 GLN 407 far 3 68 5 - 2.7-29.6 QD2 LEU 118 - HE21 GLN 407 far 2 89 3 - 2.7-47.9 QD1 LEU 122 - HE21 GLN 407 far 2 60 3 - 3.7-49.4 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 5.8-10.4 QD1 ILE 100 - HE21 GLN 407 far 0 87 0 - 6.8-49.3 QG1 VAL 88 - HE21 GLN 107 far 0 98 0 - 6.8-18.1 QG1 VAL 77 - HE21 GLN 107 far 0 100 0 - 7.6-30.9 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.6-14.5 QG2 ILE 100 - HE21 GLN 407 far 0 100 0 - 8.7-46.5 QG2 VAL 77 - HE21 GLN 107 far 0 96 0 - 9.9-29.6 Violated in 5 structures by 0.15 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 6 assignments used, quality = 0.00: HB2 PRO 126 - HE22 GLN 107 far 9 87 10 - 3.8-20.8 QG GLU 125 - HE22 GLN 407 far 0 68 0 - 6.4-54.2 QG GLU 99 - HE22 GLN 407 far 0 99 0 - 7.1-60.7 QG GLU 125 - HE22 GLN 107 far 0 68 0 - 7.5-18.0 HB VAL 88 - HE22 GLN 107 far 0 99 0 - 7.8-24.8 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 8.3-15.1 Violated in 18 structures by 3.20 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.1-3.5 2.3=100 QG GLN 107 - HE22 GLN 407 far 2 92 3 - 4.2-59.2 HG3 GLN 59 - HE22 GLN 407 far 0 100 0 - 7.0-78.0 QB GLU 90 - HE22 GLN 107 far 0 87 0 - 7.8-20.5 HG2 GLU 113 - HE22 GLN 107 far 0 96 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 1 out of 14 assignments used, quality = 0.82: HB VAL 104 + HE22 GLN 107 OK 82 97 85 99 3.5-6.9 3.0/488=66, 1238/1.7=60...(10) HB2 ARG 103 - HE22 GLN 107 poor 18 83 48 47 3.2-10.2 ~507=26, 1238/1.7=16...(4) HB2 PRO 109 - HE22 GLN 107 poor 14 92 25 60 2.4-7.7 3689/3914=35...(7) HB3 PRO 126 - HE22 GLN 107 far 10 99 10 - 4.1-19.9 HG LEU 93 - HE22 GLN 107 far 4 81 5 - 6.0-14.5 HB VAL 104 - HE22 GLN 407 far 2 97 3 - 5.7-76.2 HB2 ARG 103 - HE22 GLN 407 far 2 83 3 - 5.5-80.1 HB3 GLN 101 - HE22 GLN 407 far 2 71 3 - 5.5-73.8 QB ARG 123 - HE22 GLN 407 far 0 100 0 - 6.2-56.7 QG PRO 75 - HE22 GLN 107 far 0 97 0 - 6.8-29.5 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 7.1-13.2 HB2 PRO 109 - HE22 GLN 407 far 0 92 0 - 7.6-74.8 HG LEU 93 - HE22 GLN 407 far 0 81 0 - 7.8-71.3 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.2-13.3 Violated in 17 structures by 1.10 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 14 assignments used, quality = 0.83: QD2 LEU 118 + HE22 GLN 107 OK 60 97 63 99 1.8-6.4 3934/2.3=68, 3914=56...(13) QD1 LEU 118 + HE22 GLN 107 OK 57 63 93 98 2.2-5.9 2.1/3914=52, 3936/2.3=44...(14) QG2 ILE 100 - HE22 GLN 107 far 17 100 18 - 4.7-13.2 QD2 LEU 118 - HE22 GLN 407 far 5 97 5 - 3.6-47.9 QD1 LEU 118 - HE22 GLN 407 far 3 63 5 - 3.3-46.8 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.0-11.4 QG1 VAL 88 - HE22 GLN 107 far 0 100 0 - 7.0-18.9 QD1 ILE 100 - HE22 GLN 407 far 0 73 0 - 7.2-49.5 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 7.5-14.5 QG1 VAL 77 - HE22 GLN 107 far 0 100 0 - 8.3-31.2 QG2 ILE 100 - HE22 GLN 407 far 0 100 0 - 9.4-46.7 HB3 LEU 96 - HE22 GLN 407 far 0 90 0 - 9.7-72.1 QD2 LEU 86 - HE22 GLN 107 far 0 93 0 - 9.8-24.3 QG1 VAL 88 - HE22 GLN 407 far 0 100 0 - 9.9-40.9 Violated in 6 structures by 0.44 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 1.9-4.6 4.4=100 QG GLN 105 - H ARG 108 poor 17 71 33 72 4.7-9.3 3.4/500=71, 3599/1251=2 QG GLN 107 - H ARG 408 far 7 95 8 - 2.4-57.7 HG2 GLU 81 - H ARG 108 far 2 99 3 - 5.2-35.1 QG GLN 105 - H ARG 408 far 0 71 0 - 8.9-55.8 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 4 assignments used, quality = 0.00: HB2 PRO 126 - H ARG 108 far 0 87 0 - 6.5-25.7 HB VAL 88 - H ARG 108 far 0 99 0 - 7.3-29.7 QG GLU 125 - H ARG 408 far 0 68 0 - 7.4-50.5 QG GLU 125 - H ARG 108 far 0 68 0 - 9.4-20.9 Violated in 20 structures by 5.61 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 13 assignments used, quality = 0.71: HG2 PRO 109 + H ARG 108 OK 71 83 90 96 3.7-6.4 2.3/501=91, 1.8/1249=27...(5) QB GLU 114 - H ARG 108 poor 19 96 20 - 5.4-8.4 HB2 LEU 118 - H ARG 108 poor 17 100 35 48 4.5-7.5 3.1/1251=30, 3.1/1251=26 HB2 LEU 118 - H ARG 408 far 5 100 5 - 4.6-71.9 QB GLU 114 - H ARG 408 far 5 96 5 - 4.8-57.3 HG2 PRO 109 - H ARG 408 far 4 83 5 - 3.9-75.8 HB2 PRO 112 - H ARG 408 far 2 63 3 - 6.2-72.7 HG3 MET 83 - H ARG 108 far 0 73 0 - 7.1-37.6 HB2 PRO 112 - H ARG 108 far 0 63 0 - 7.2-14.4 QB GLU 85 - H ARG 108 far 0 100 0 - 7.6-27.2 QG GLU 90 - H ARG 108 far 0 93 0 - 8.1-22.9 QB GLU 85 - H ARG 408 far 0 100 0 - 9.8-49.3 QB GLN 59 - H ARG 408 far 0 90 0 - 9.9-59.3 Violated in 13 structures by 0.41 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 20 assignments used, quality = 0.00: HG LEU 118 - H ARG 108 far 7 93 8 - 4.8-7.9 HG LEU 122 - H ARG 108 far 2 93 3 - 5.5-14.3 HB2 ARG 124 - H ARG 408 far 2 76 3 - 5.5-65.4 HB3 PRO 112 - H ARG 408 far 0 96 0 - 5.6-71.5 HG LEU 118 - H ARG 408 far 0 93 0 - 5.9-74.8 HB3 PRO 112 - H ARG 108 far 0 96 0 - 6.0-13.9 HB2 LEU 93 - H ARG 108 far 0 97 0 - 6.8-20.8 QB ALA 61 - H ARG 108 far 0 65 0 - 7.2-20.7 HB2 LEU 93 - H ARG 408 far 0 97 0 - 7.4-70.5 HB3 ARG 103 - H ARG 108 far 0 100 0 - 7.6-12.9 HB3 GLU 81 - H ARG 108 far 0 85 0 - 7.7-33.0 HB2 ARG 74 - H ARG 108 far 0 100 0 - 8.3-42.2 HB3 ARG 103 - H ARG 408 far 0 100 0 - 8.7-75.7 HB3 GLU 113 - H ARG 408 far 0 100 0 - 8.8-76.0 HG LEU 122 - H ARG 408 far 0 93 0 - 8.9-72.8 HB2 LEU 65 - H ARG 108 far 0 68 0 - 8.9-28.5 HB3 GLU 125 - H ARG 108 far 0 92 0 - 9.5-22.0 HB3 GLU 125 - H ARG 408 far 0 92 0 - 9.7-69.4 HB2 ARG 124 - H ARG 108 far 0 76 0 - 9.8-20.3 HB3 GLU 113 - H ARG 108 far 0 100 0 - 10.0-14.6 Violated in 20 structures by 1.88 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 10 assignments used, quality = 0.97: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.5-4.0 4.0=100 HG3 PRO 109 + H ARG 108 OK 38 63 68 89 4.1-6.5 2.3/501=72, 1.8/1247=44...(5) HG3 PRO 109 - H ARG 408 far 3 63 5 - 3.3-74.3 HB2 ARG 108 - H ARG 408 far 2 95 3 - 5.4-76.2 QB LEU 84 - H ARG 108 far 2 81 3 - 5.2-29.0 HB3 ARG 124 - H ARG 408 far 0 78 0 - 6.0-66.6 HB3 ARG 74 - H ARG 108 far 0 81 0 - 7.1-43.1 HB2 LEU 62 - H ARG 108 far 0 73 0 - 8.0-27.2 QE MET 83 - H ARG 108 far 0 100 0 - 8.3-30.9 HB3 ARG 124 - H ARG 108 far 0 78 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 122 - H ARG 108 far 2 90 3 - 5.0-12.7 QG ARG 74 - H ARG 108 far 0 100 0 - 5.6-36.6 HB3 LEU 122 - H ARG 408 far 0 90 0 - 8.0-71.2 QB ALA 95 - H ARG 108 far 0 65 0 - 9.3-18.9 QG ARG 66 - H ARG 108 far 0 99 0 - 9.5-29.3 Violated in 20 structures by 4.66 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 3 out of 14 assignments used, quality = 0.98: QD2 LEU 118 + H ARG 108 OK 89 100 90 99 2.1-6.6 3933/4.0=72, 3934/4.4=64...(9) QD1 LEU 118 + H ARG 108 OK 78 81 100 96 2.4-5.2 3935/4.0=60, 3940/501=58...(9) QD1 LEU 93 + H ARG 108 OK 30 73 55 74 3.3-16.8 3279/500=45, 3275/4.8=40...(6) QD2 LEU 118 - H ARG 408 far 10 100 10 - 3.0-44.6 QG1 VAL 88 - H ARG 108 far 2 100 3 - 5.3-23.2 QG1 VAL 77 - H ARG 108 far 2 99 3 - 5.3-34.0 QG2 ILE 100 - H ARG 108 far 2 97 3 - 6.0-14.4 QD1 LEU 118 - H ARG 408 far 2 81 3 - 4.3-45.5 QD1 LEU 93 - H ARG 408 far 2 73 3 - 4.1-42.8 QG2 VAL 77 - H ARG 108 far 0 71 0 - 7.0-33.7 QG1 VAL 88 - H ARG 408 far 0 100 0 - 9.0-42.7 HB3 LEU 96 - H ARG 108 far 0 98 0 - 9.5-17.7 QD2 LEU 86 - H ARG 108 far 0 81 0 - 9.9-28.0 Violated in 3 structures by 0.08 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 9 assignments used, quality = 0.92: HG2 GLU 114 + H GLY 110 OK 92 95 98 100 2.3-6.4 3867/560=67, 3868/537=67...(10) HG2 GLU 85 - H GLY 110 far 9 95 10 - 3.6-35.0 HG2 GLU 85 - H GLY 410 far 5 95 5 - 5.5-66.5 HG2 GLU 114 - H GLY 410 far 2 95 3 - 1.9-75.1 HB2 PRO 58 - H GLY 110 far 2 90 3 - 4.2-23.5 QG GLN 105 - H GLY 110 far 0 76 0 - 6.7-12.1 HG2 GLU 76 - H GLY 110 far 0 97 0 - 6.8-45.4 HB2 PRO 58 - H GLY 410 far 0 90 0 - 9.0-76.5 HG3 GLU 60 - H GLY 110 far 0 76 0 - 9.9-28.8 Violated in 14 structures by 0.46 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 15 assignments used, quality = 0.31: HG3 GLU 114 + H GLY 110 OK 31 60 53 98 3.3-7.0 1.8/1252=67, 2.5/1254=44...(9) HG3 GLU 85 - H GLY 110 poor 20 87 23 - 4.5-33.5 HB2 LEU 89 - H GLY 110 poor 16 71 30 76 4.9-31.1 3.1/1258=45, ~3713=32...(4) HG3 GLU 85 - H GLY 410 far 4 87 5 - 4.7-67.6 HG3 GLU 113 - H GLY 110 far 2 89 3 - 5.5-11.2 HG3 GLU 113 - H GLY 410 far 2 89 3 - 5.5-74.5 HG2 PRO 58 - H GLY 110 far 2 83 3 - 5.3-23.9 HG3 GLU 114 - H GLY 410 far 2 60 3 - 3.4-75.6 HG3 GLU 81 - H GLY 110 far 0 81 0 - 6.2-37.8 HB2 LEU 89 - H GLY 410 far 0 71 0 - 6.9-70.2 HB VAL 119 - H GLY 410 far 0 60 0 - 7.6-73.5 HG3 GLU 81 - H GLY 410 far 0 81 0 - 7.9-72.1 HB VAL 119 - H GLY 110 far 0 60 0 - 7.9-14.0 HG2 PRO 58 - H GLY 410 far 0 83 0 - 8.9-75.1 HB2 MET 83 - H GLY 110 far 0 81 0 - 9.1-39.7 Violated in 20 structures by 1.61 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 17 assignments used, quality = 1.00: QB GLU 114 + H GLY 110 OK 96 100 98 99 2.2-5.0 3857/537=56, 3856/560=47...(15) HG2 PRO 109 + H GLY 110 OK 88 99 93 96 1.7-5.3 2.3/1255=59, 3.8/560=54...(11) QB GLU 85 - H GLY 110 far 17 97 18 - 4.6-30.7 QB GLU 114 - H GLY 410 far 2 100 3 - 3.7-54.4 QB GLN 59 - H GLY 110 far 2 100 3 - 5.2-25.1 HG2 PRO 109 - H GLY 410 far 2 99 3 - 3.8-72.9 QB PRO 75 - H GLY 110 far 2 76 3 - 5.1-36.8 QB GLU 85 - H GLY 410 far 0 97 0 - 5.6-50.3 HB2 PRO 112 - H GLY 410 far 0 93 0 - 5.8-74.0 HB2 LEU 118 - H GLY 110 far 0 98 0 - 6.2-9.2 HB2 LEU 118 - H GLY 410 far 0 98 0 - 6.5-68.6 QG GLU 90 - H GLY 110 far 0 63 0 - 6.6-26.1 QB GLN 105 - H GLY 110 far 0 89 0 - 7.0-12.3 QG GLU 90 - H GLY 410 far 0 63 0 - 8.1-47.2 HB2 GLU 60 - H GLY 110 far 0 93 0 - 8.4-30.3 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.7-10.0 QB GLN 105 - H GLY 410 far 0 89 0 - 9.3-58.3 Violated in 4 structures by 0.10 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 17 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.8-4.3 4.1=99, 2.3/560=89...(15) HB3 PRO 109 - H GLY 410 far 3 65 5 - 1.5-71.7 HB2 ARG 74 - H GLY 110 far 2 99 3 - 5.3-45.6 QB ALA 61 - H GLY 110 far 2 83 3 - 5.2-22.5 HG LEU 118 - H GLY 110 far 0 81 0 - 5.8-8.3 HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.2-24.5 HB3 GLU 113 - H GLY 410 far 0 100 0 - 6.2-77.3 HB3 PRO 112 - H GLY 410 far 0 100 0 - 6.8-72.8 HG LEU 118 - H GLY 410 far 0 81 0 - 7.2-71.5 HB3 GLU 81 - H GLY 110 far 0 68 0 - 7.3-36.8 HB3 GLU 113 - H GLY 110 far 0 100 0 - 7.4-10.4 HB3 GLU 81 - H GLY 410 far 0 68 0 - 7.9-70.7 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.0-9.5 HG LEU 122 - H GLY 110 far 0 81 0 - 8.3-17.1 HG LEU 122 - H GLY 410 far 0 81 0 - 8.8-69.4 HB2 LEU 93 - H GLY 410 far 0 89 0 - 8.9-71.5 HB2 ARG 124 - H GLY 410 far 0 90 0 - 9.5-62.1 Violated in 4 structures by 0.08 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 2 out of 16 assignments used, quality = 0.86: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 1.7-5.4 2.3/1255=87, 3.8/560=81...(16) HB2 ARG 108 + H GLY 110 OK 30 99 88 35 3.5-6.8 3.0/561=23, 1017/560=15 QB LEU 84 - H GLY 110 far 5 93 5 - 4.7-32.3 HB3 ARG 74 - H GLY 110 far 3 63 5 - 5.0-46.4 HB2 LEU 62 - H GLY 110 far 2 89 3 - 4.2-30.5 HG3 PRO 109 - H GLY 410 far 2 81 3 - 4.2-74.4 QD LYS 80 - H GLY 110 far 2 63 3 - 4.7-31.0 HG2 ARG 70 - H GLY 110 far 0 71 0 - 6.7-41.4 HB2 ARG 108 - H GLY 410 far 0 99 0 - 6.7-76.2 QE MET 83 - H GLY 110 far 0 100 0 - 7.9-33.9 QD LYS 80 - H GLY 410 far 0 63 0 - 7.9-52.8 QB LEU 84 - H GLY 410 far 0 93 0 - 8.9-51.3 HG2 ARG 78 - H GLY 110 far 0 100 0 - 9.1-45.9 HB2 LEU 86 - H GLY 110 far 0 100 0 - 9.8-35.3 HG3 ARG 103 - H GLY 110 far 0 68 0 - 9.8-17.3 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 2 out of 14 assignments used, quality = 0.95: QD2 LEU 118 + H GLY 110 OK 84 100 85 98 4.3-7.3 3879/1252=61...(10) QD1 LEU 118 + H GLY 110 OK 71 81 93 95 3.9-6.2 3924/3693=65...(8) QD1 LEU 93 - H GLY 110 poor 17 73 60 39 4.1-19.6 3270/1256=22...(3) QG1 VAL 88 - H GLY 110 far 15 100 15 - 6.2-25.7 QD2 LEU 118 - H GLY 410 far 10 100 10 - 5.5-41.9 QG1 VAL 77 - H GLY 110 far 10 99 10 - 3.5-37.3 QG2 VAL 77 - H GLY 110 far 7 71 10 - 4.2-37.0 QD1 LEU 93 - H GLY 410 far 4 73 5 - 5.1-43.6 QD1 LEU 118 - H GLY 410 far 2 81 3 - 5.3-42.7 QG2 ILE 100 - H GLY 110 far 0 97 0 - 7.1-16.8 QG1 VAL 88 - H GLY 410 far 0 100 0 - 7.6-43.8 QD2 LEU 86 - H GLY 110 far 0 81 0 - 8.2-31.2 QG2 ILE 100 - H GLY 410 far 0 97 0 - 9.6-46.9 Violated in 3 structures by 0.16 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 5 assignments used, quality = 0.81: QD1 LEU 89 + H GLY 110 OK 76 99 78 99 1.8-25.9 3194/537=71, 3713/3.0=68...(7) QD2 LEU 93 + H GLY 110 OK 22 97 60 38 3.4-20.5 3266/1256=25, 2.1/1257=7...(4) QD1 LEU 89 - H GLY 410 far 12 99 13 - 3.4-43.8 QD2 LEU 93 - H GLY 410 far 10 97 10 - 5.4-44.7 Violated in 6 structures by 1.67 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 10 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 1.8-4.3 2.5/3857=79, 3868=76...(9) HG2 GLU 85 - H SER 111 far 15 100 15 - 3.9-35.8 HG2 GLU 85 - H SER 411 far 5 100 5 - 4.1-68.1 HG2 GLU 114 - H SER 411 far 2 100 3 - 2.4-75.0 HG2 GLU 81 - H SER 411 far 2 68 3 - 5.7-74.8 HG2 GLU 81 - H SER 111 far 0 68 0 - 6.0-39.7 HB2 PRO 58 - H SER 111 far 0 100 0 - 6.0-23.4 HG2 GLU 76 - H SER 111 far 0 100 0 - 6.6-45.4 QG GLN 105 - H SER 111 far 0 98 0 - 7.4-13.9 HB2 PRO 58 - H SER 411 far 0 100 0 - 8.5-76.3 Violated in 3 structures by 0.01 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 18 assignments used, quality = 1.00: QB GLU 114 + H SER 111 OK 98 100 100 98 2.3-3.9 3857=66, 2.5/1259=35...(17) HG2 PRO 109 + H SER 111 OK 78 99 88 90 2.3-4.6 2.3/1261=43, 1.8/1262=32...(13) QB GLU 85 - H SER 111 far 10 97 10 - 3.8-31.4 QB GLU 114 - H SER 411 far 2 100 3 - 4.1-54.3 QB GLU 85 - H SER 411 far 2 97 3 - 4.6-51.7 QB GLN 59 - H SER 111 far 0 100 0 - 5.2-25.2 QG GLU 90 - H SER 111 far 0 63 0 - 5.7-26.5 QB PRO 75 - H SER 111 far 0 76 0 - 6.3-37.2 HB2 LEU 118 - H SER 111 far 0 98 0 - 6.4-9.3 HG2 PRO 109 - H SER 411 far 0 99 0 - 6.6-72.7 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.7-7.5 HB2 PRO 112 - H SER 411 far 0 93 0 - 7.1-75.7 HB2 LEU 118 - H SER 411 far 0 98 0 - 7.3-68.4 QB GLN 105 - H SER 111 far 0 89 0 - 8.1-14.2 QG GLU 90 - H SER 411 far 0 63 0 - 8.5-48.8 QB GLU 67 - H SER 111 far 0 97 0 - 8.6-34.5 QB GLN 59 - H SER 411 far 0 100 0 - 9.4-56.3 HB2 GLU 60 - H SER 111 far 0 93 0 - 9.8-30.1 Violated in 3 structures by 0.05 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 12 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-3.7 2.3/553=67, 2.3/1262=53...(17) QB ARG 66 - H SER 111 far 4 71 5 - 5.3-32.2 HB3 PRO 109 - H SER 411 far 3 100 3 - 4.3-71.6 HB2 LYS 80 - H SER 111 far 0 95 0 - 6.3-38.3 HB3 PRO 112 - H SER 111 far 0 78 0 - 6.4-6.8 QB ALA 61 - H SER 111 far 0 99 0 - 7.2-22.5 QB ARG 66 - H SER 411 far 0 71 0 - 8.3-53.5 HB2 LYS 80 - H SER 411 far 0 95 0 - 8.3-71.7 HB3 PRO 112 - H SER 411 far 0 78 0 - 8.5-74.5 HG LEU 96 - H SER 111 far 0 96 0 - 9.6-21.2 QB ALA 61 - H SER 411 far 0 99 0 - 9.7-48.0 HG LEU 96 - H SER 411 far 0 96 0 - 9.9-79.7 Violated in 4 structures by 0.20 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 16 assignments used, quality = 0.80: HG3 PRO 109 + H SER 111 OK 80 81 100 100 2.4-4.6 2.3/1261=84, 3.8/553=62...(14) QB LEU 84 - H SER 111 poor 19 93 20 - 4.7-32.4 HB2 ARG 108 - H SER 111 far 5 99 5 - 4.5-8.6 HB2 LEU 62 - H SER 111 far 2 89 3 - 5.4-30.6 HG2 ARG 70 - H SER 111 far 2 71 3 - 4.7-41.6 HB3 ARG 74 - H SER 111 far 2 63 3 - 5.4-46.7 QD LYS 80 - H SER 411 far 2 63 3 - 5.9-54.2 HB2 ARG 108 - H SER 411 far 0 99 0 - 6.5-76.0 QD LYS 80 - H SER 111 far 0 63 0 - 6.8-31.6 QB LEU 84 - H SER 411 far 0 93 0 - 7.2-52.8 HG3 PRO 109 - H SER 411 far 0 81 0 - 7.3-74.2 QE MET 83 - H SER 111 far 0 100 0 - 8.0-34.0 HB2 LEU 62 - H SER 411 far 0 89 0 - 8.7-77.6 HG2 ARG 78 - H SER 111 far 0 100 0 - 9.1-46.4 HB2 LEU 86 - H SER 111 far 0 100 0 - 9.6-35.9 Violated in 2 structures by 0.06 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 99 2.9-4.3 1284/566=74...(15) QB ALA 115 - H SER 411 far 2 90 3 - 5.4-45.5 HG LEU 62 - H SER 111 far 2 63 3 - 5.4-29.5 HG LEU 62 - H SER 411 far 0 63 0 - 6.5-77.9 QB ALA 102 - H SER 111 far 0 71 0 - 9.7-14.6 Violated in 3 structures by 0.10 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.60: QD1 LEU 89 + H SER 111 OK 60 81 75 98 1.9-26.6 3737/3.0=55, 3194=53...(10) QD1 LEU 89 - H SER 411 far 10 81 13 - 3.0-45.2 QD2 LEU 93 - H SER 111 far 10 100 10 - 3.7-20.8 QD2 LEU 93 - H SER 411 far 2 100 3 - 4.9-46.2 HG LEU 73 - H SER 111 far 0 100 0 - 9.5-39.8 Violated in 9 structures by 2.99 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 3 out of 14 assignments used, quality = 0.95: QD1 LEU 118 + H SER 111 OK 73 93 83 95 5.0-7.5 3924/553=52...(12) QD2 LEU 118 + H SER 111 OK 72 100 73 99 4.3-7.6 3879/1259=58...(15) QG1 VAL 88 + H SER 111 OK 33 97 40 85 4.7-26.0 3033/3041=51...(7) QD1 LEU 93 - H SER 111 poor 20 89 23 - 3.5-20.1 QG1 VAL 77 - H SER 111 far 9 92 10 - 2.3-37.4 QD1 LEU 93 - H SER 411 far 4 89 5 - 5.4-45.1 QD2 LEU 118 - H SER 411 far 2 100 3 - 5.8-41.7 QG1 VAL 88 - H SER 411 far 2 97 3 - 5.0-45.2 QD2 LEU 86 - H SER 111 far 0 63 0 - 7.2-31.3 QG2 ILE 100 - H SER 111 far 0 87 0 - 7.2-15.7 QD1 LEU 118 - H SER 411 far 0 93 0 - 7.6-42.5 QD2 LEU 86 - H SER 411 far 0 63 0 - 9.2-38.2 HB3 LEU 96 - H SER 111 far 0 100 0 - 10.0-19.0 Violated in 11 structures by 0.30 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.9-4.1 1.8/1267=79, 3818=68...(13) QB GLU 90 - H GLU 113 far 2 98 3 - 4.0-27.3 HG2 GLU 113 - H GLU 413 far 0 92 0 - 5.3-79.0 HG2 GLN 59 - H GLU 113 far 0 78 0 - 5.4-26.4 HB3 CYS 69 - H GLU 113 far 0 63 0 - 7.1-34.9 HG2 GLN 59 - H GLU 413 far 0 78 0 - 8.6-75.4 HG3 GLN 64 - H GLU 113 far 0 100 0 - 9.4-30.6 HG3 GLN 64 - H GLU 413 far 0 100 0 - 9.7-76.3 QB GLU 90 - H GLU 413 far 0 98 0 - 9.9-51.9 Violated in 2 structures by 0.02 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.2-4.0 1.8/1266=68, 3820=67...(11) HG3 GLU 81 - H GLU 413 far 2 99 3 - 4.9-76.0 HG3 GLU 81 - H GLU 113 far 0 99 0 - 5.3-38.6 HG3 GLU 113 - H GLU 413 far 0 100 0 - 5.6-78.6 HG3 GLU 67 - H GLU 113 far 0 65 0 - 7.5-36.2 HB2 MET 83 - H GLU 113 far 0 99 0 - 8.9-39.7 Violated in 6 structures by 0.05 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.1-2.8 1.8/3827=53, 4.0=49...(11) HB2 GLU 113 - H GLU 413 far 0 65 0 - 7.8-79.2 HG LEU 68 - H GLU 113 far 0 100 0 - 8.3-31.8 QB GLU 99 - H GLU 113 far 0 100 0 - 9.6-21.0 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 13 assignments used, quality = 1.00: HB3 PRO 112 + H GLU 113 OK 95 100 100 95 3.6-4.5 3.7=61, 3.0/549=39...(15) HB3 GLU 113 + H GLU 113 OK 94 96 100 98 3.1-3.7 1.8/1268=67, 3827=54...(12) HB3 PRO 109 - H GLU 113 far 0 83 0 - 4.8-6.7 HB2 LEU 93 - H GLU 113 far 0 73 0 - 6.0-25.0 QB ALA 61 - H GLU 413 far 0 95 0 - 7.0-50.3 HB3 PRO 112 - H GLU 413 far 0 100 0 - 7.1-77.1 HB3 PRO 109 - H GLU 413 far 0 83 0 - 7.3-71.8 QB ALA 61 - H GLU 113 far 0 95 0 - 7.4-21.1 HB2 ARG 74 - H GLU 113 far 0 92 0 - 7.4-44.5 HG LEU 118 - H GLU 113 far 0 63 0 - 7.5-10.8 HB3 GLU 113 - H GLU 413 far 0 96 0 - 7.8-77.6 HB2 LEU 93 - H GLU 413 far 0 73 0 - 9.3-76.0 HG LEU 118 - H GLU 413 far 0 63 0 - 9.8-71.6 Violated in 19 structures by 0.20 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 97 97 100 100 3.9-5.2 2.9/543=71, 3.6/544=57...(15) HG LEU 62 + H GLU 113 OK 52 100 53 100 2.8-28.9 2.1/1274=77, 2.1/1275=73...(19) HG LEU 62 - H GLU 413 far 15 100 15 - 2.7-79.5 QB ALA 115 - H GLU 413 far 0 97 0 - 6.6-45.7 HB3 LEU 93 - H GLU 113 far 0 71 0 - 7.4-23.5 Violated in 3 structures by 0.01 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 8 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.3-5.2 1663=96, 3842/2.9=87...(13) QB ALA 116 - H GLU 413 far 2 97 3 - 5.8-46.4 HG3 GLN 91 - H GLU 113 far 2 81 3 - 5.2-27.7 QG2 THR 56 - H GLU 413 far 0 71 0 - 8.6-51.8 HB2 LEU 73 - H GLU 113 far 0 100 0 - 9.2-40.0 QG2 THR 56 - H GLU 113 far 0 71 0 - 9.4-20.1 HG3 GLN 91 - H GLU 413 far 0 81 0 - 9.9-74.1 Violated in 11 structures by 0.18 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 10 assignments used, quality = 0.00: QQG VAL 104 - H GLU 113 far 10 100 10 - 4.9-12.3 QG2 VAL 77 - H GLU 113 far 5 98 5 - 6.1-36.7 QG1 VAL 77 - H GLU 113 far 3 68 5 - 5.0-36.9 QG2 ILE 100 - H GLU 113 far 0 76 0 - 7.0-15.8 QD2 LEU 86 - H GLU 113 far 0 95 0 - 7.8-30.9 QD2 LEU 86 - H GLU 413 far 0 95 0 - 9.1-40.4 QQG VAL 104 - H GLU 413 far 0 100 0 - 9.2-32.0 QD1 LEU 122 - H GLU 113 far 0 99 0 - 9.6-12.8 QD1 ILE 100 - H GLU 113 far 0 100 0 - 9.7-16.0 Violated in 17 structures by 1.74 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 1 out of 8 assignments used, quality = 0.57: QD1 LEU 65 + H GLU 113 OK 57 93 63 98 4.5-22.8 3744/3.5=64, 3793/3.7=62...(8) QD1 LEU 84 - H GLU 113 poor 17 63 28 - 5.2-31.6 QD1 LEU 87 - H GLU 113 poor 13 63 20 - 4.6-29.7 QD1 LEU 65 - H GLU 413 far 12 93 13 - 5.7-46.5 QD1 LEU 84 - H GLU 413 far 0 63 0 - 6.8-43.1 QD1 LEU 87 - H GLU 413 far 0 63 0 - 7.2-42.4 HG LEU 73 - H GLU 113 far 0 73 0 - 9.2-38.4 Violated in 18 structures by 2.56 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.85: QD1 LEU 62 + H GLU 113 OK 85 100 85 100 2.8-22.7 3837/2.9=78, 2307=77...(23) QD1 LEU 62 - H GLU 413 far 15 100 15 - 3.6-47.9 Violated in 7 structures by 1.42 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 5 assignments used, quality = 0.83: QD2 LEU 62 + H GLU 113 OK 83 98 85 100 2.6-22.6 2.1/1274=80, 8210/3.7=73...(24) QD2 LEU 62 - H GLU 413 far 15 98 15 - 3.7-49.1 QD1 LEU 73 - H GLU 113 far 0 93 0 - 7.1-31.2 QD1 LEU 73 - H GLU 413 far 0 93 0 - 8.2-41.5 Violated in 4 structures by 1.56 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 12 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.9-4.0 2.5/1277=70, 3869=68...(11) HG2 GLU 81 - H GLU 414 far 2 100 3 - 4.7-74.7 QG GLN 107 - H GLU 114 far 2 68 3 - 4.1-11.2 HG2 GLU 85 - H GLU 414 far 0 78 0 - 4.9-68.0 HG2 GLU 81 - H GLU 114 far 0 100 0 - 5.3-38.8 HG2 GLU 85 - H GLU 114 far 0 78 0 - 5.5-34.6 HG2 GLU 76 - H GLU 114 far 0 71 0 - 5.6-44.2 HG2 GLU 114 - H GLU 414 far 0 78 0 - 6.3-76.9 QG GLN 107 - H GLU 414 far 0 68 0 - 6.6-56.1 HB2 PRO 58 - H GLU 414 far 0 85 0 - 6.7-78.1 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.0-22.8 QG GLN 105 - H GLU 114 far 0 96 0 - 7.5-16.3 Violated in 2 structures by 0.06 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 20 assignments used, quality = 0.88: QB GLU 114 + H GLU 114 OK 88 90 100 97 2.1-3.0 3.4=62, 2.5/1276=44...(14) HG2 PRO 109 - H GLU 114 far 2 99 3 - 3.6-6.5 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.6-6.0 HB2 LEU 118 - H GLU 114 far 0 76 0 - 5.7-9.3 QB GLU 85 - H GLU 114 far 0 71 0 - 5.7-30.4 QB GLN 59 - H GLU 414 far 0 96 0 - 6.0-58.1 QB GLU 85 - H GLU 414 far 0 71 0 - 6.1-51.7 QB GLU 114 - H GLU 414 far 0 90 0 - 6.5-56.0 HB3 PRO 58 - H GLU 114 far 0 76 0 - 6.8-24.3 QB GLN 59 - H GLU 114 far 0 96 0 - 6.9-25.2 HB3 PRO 58 - H GLU 414 far 0 76 0 - 7.1-78.7 HB2 PRO 112 - H GLU 414 far 0 100 0 - 7.5-75.8 QB GLU 67 - H GLU 114 far 0 73 0 - 7.9-32.6 HG2 PRO 109 - H GLU 414 far 0 99 0 - 8.0-74.5 HB2 LEU 118 - H GLU 414 far 0 76 0 - 8.0-70.2 QB PRO 75 - H GLU 114 far 0 98 0 - 8.4-35.7 QB PRO 75 - H GLU 414 far 0 98 0 - 8.7-49.7 QB GLN 105 - H GLU 114 far 0 100 0 - 8.8-17.0 QG PRO 126 - H GLU 114 far 0 57 0 - 9.8-21.7 HB2 GLU 60 - H GLU 114 far 0 63 0 - 9.8-29.1 Violated in 2 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 2 out of 14 assignments used, quality = 0.80: QD2 LEU 118 + H GLU 114 OK 66 89 75 99 4.4-8.3 3882/3.0=72...(11) QG1 VAL 88 + H GLU 114 OK 43 98 50 87 4.9-24.7 3794/3807=44...(8) QG1 VAL 88 - H GLU 414 far 10 98 10 - 5.4-45.3 QQG VAL 104 - H GLU 114 far 9 68 13 - 5.4-11.7 QG1 VAL 77 - H GLU 114 far 7 100 8 - 4.4-36.7 QG2 VAL 77 - H GLU 114 far 5 96 5 - 5.3-36.6 QD2 LEU 118 - H GLU 414 far 0 89 0 - 6.3-43.3 QG2 ILE 100 - H GLU 114 far 0 100 0 - 7.4-15.4 QQG VAL 104 - H GLU 414 far 0 68 0 - 8.2-33.2 QD1 LEU 122 - H GLU 114 far 0 60 0 - 8.6-12.0 QD2 LEU 86 - H GLU 114 far 0 99 0 - 9.2-30.3 QD1 ILE 100 - H GLU 114 far 0 87 0 - 9.2-16.8 QD1 LEU 122 - H GLU 414 far 0 60 0 - 9.4-43.5 Violated in 18 structures by 0.67 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 89 - H GLU 114 poor 17 76 23 - 4.3-23.7 QD2 LEU 89 - H GLU 414 far 6 76 8 - 4.7-43.9 QD1 LEU 87 - H GLU 114 far 2 81 3 - 6.0-29.7 QD1 LEU 65 - H GLU 114 far 0 99 0 - 6.2-22.3 QD1 LEU 84 - H GLU 114 far 0 81 0 - 6.7-31.0 QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.5-44.4 QD1 LEU 84 - H GLU 414 far 0 81 0 - 8.5-41.0 QD1 LEU 87 - H GLU 414 far 0 81 0 - 9.0-40.3 Violated in 19 structures by 1.53 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 2 out of 16 assignments used, quality = 0.95: HB3 GLU 113 + H GLU 114 OK 91 100 100 91 2.6-4.1 4.3=49, 3827/535=40...(5) HB3 PRO 109 + H GLU 114 OK 48 65 88 84 3.5-4.6 1283/534=44, 1255/539=23...(12) HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.3-6.5 HB3 PRO 109 - H GLU 414 far 0 65 0 - 5.7-73.4 HB3 GLU 81 - H GLU 114 far 0 68 0 - 5.7-37.0 HG LEU 118 - H GLU 114 far 0 81 0 - 6.0-8.9 HB3 PRO 112 - H GLU 414 far 0 100 0 - 6.0-74.6 HB3 GLU 81 - H GLU 414 far 0 68 0 - 6.7-72.1 HB2 LEU 93 - H GLU 114 far 0 89 0 - 7.6-23.8 HB3 GLU 113 - H GLU 414 far 0 100 0 - 7.9-79.0 HB2 ARG 74 - H GLU 114 far 0 99 0 - 8.0-44.1 QB ALA 61 - H GLU 414 far 0 83 0 - 8.3-48.2 QB ALA 61 - H GLU 114 far 0 83 0 - 8.5-21.0 HG LEU 118 - H GLU 414 far 0 81 0 - 8.8-73.1 HB2 LEU 93 - H GLU 414 far 0 89 0 - 9.4-73.4 HB3 ARG 103 - H GLU 114 far 0 100 0 - 9.9-16.8 Violated in 16 structures by 0.14 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 11 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 3.1-4.6 3870=83, 2.5/3859=76...(14) HB2 PRO 58 - H ALA 115 far 2 96 3 - 5.5-20.7 HG2 GLU 114 - H ALA 415 far 2 92 3 - 4.3-76.0 QG GLN 105 - H ALA 115 far 0 100 0 - 5.7-14.4 HB2 PRO 58 - H ALA 415 far 0 96 0 - 6.0-79.0 HG2 GLU 85 - H ALA 415 far 0 92 0 - 6.2-67.0 HG2 GLU 81 - H ALA 415 far 0 96 0 - 6.6-73.6 HG2 GLU 85 - H ALA 115 far 0 92 0 - 6.9-33.2 HG2 GLU 81 - H ALA 115 far 0 96 0 - 7.2-37.0 HG2 GLU 76 - H ALA 115 far 0 87 0 - 7.8-42.1 HG2 GLU 60 - H ALA 115 far 0 100 0 - 9.3-26.9 Violated in 11 structures by 0.12 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 17 assignments used, quality = 1.00: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.3-3.4 3859=65, 1277/534=53...(18) HG2 PRO 109 + H ALA 115 OK 86 100 88 98 2.9-4.8 2.3/1283=52, 2.3/3704=46...(18) HB2 LEU 118 - H ALA 115 far 5 90 5 - 4.4-7.4 QB GLU 114 - H ALA 415 far 2 98 3 - 4.6-56.7 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.9-6.1 HB2 LEU 118 - H ALA 415 far 0 90 0 - 5.3-71.0 QB GLN 59 - H ALA 115 far 0 100 0 - 6.1-23.3 QB GLU 85 - H ALA 115 far 0 87 0 - 6.4-29.0 QB GLN 59 - H ALA 415 far 0 100 0 - 6.6-58.8 QB GLN 105 - H ALA 115 far 0 97 0 - 6.7-15.1 QB GLU 85 - H ALA 415 far 0 87 0 - 7.0-50.7 HG2 PRO 109 - H ALA 415 far 0 100 0 - 7.2-75.3 HB2 GLU 60 - H ALA 115 far 0 81 0 - 7.9-27.6 HB2 PRO 112 - H ALA 415 far 0 99 0 - 9.0-74.7 QB PRO 75 - H ALA 115 far 0 90 0 - 9.7-34.5 HG3 PRO 97 - H ALA 115 far 0 100 0 - 9.8-19.3 QB GLU 67 - H ALA 115 far 0 89 0 - 9.8-31.5 Violated in 2 structures by 0.01 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 14 assignments used, quality = 0.85: HB3 PRO 109 + H ALA 115 OK 85 95 90 100 2.0-3.3 1.8/3704=63, 2.3/573=44...(21) HB3 GLU 113 - H ALA 115 far 4 85 5 - 4.6-6.1 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.3-6.2 HB3 PRO 109 - H ALA 415 far 0 95 0 - 5.6-74.2 HB3 GLU 113 - H ALA 415 far 0 85 0 - 7.3-77.9 HB2 LYS 80 - H ALA 115 far 0 68 0 - 7.5-35.5 HB3 PRO 112 - H ALA 415 far 0 98 0 - 7.6-73.6 QB ALA 61 - H ALA 115 far 0 99 0 - 7.8-19.8 QB ALA 61 - H ALA 415 far 0 99 0 - 7.9-47.3 HB3 ARG 103 - H ALA 115 far 0 89 0 - 8.1-14.4 HB2 LYS 80 - H ALA 415 far 0 68 0 - 8.5-70.6 HG LEU 96 - H ALA 115 far 0 71 0 - 8.5-18.1 HG LEU 96 - H ALA 415 far 0 71 0 - 8.8-78.9 HB2 ARG 74 - H ALA 115 far 0 78 0 - 9.1-42.6 Violated in 4 structures by 0.48 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 7 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.0-2.3 2.9=90, 3.6/565=32...(18) HG LEU 62 - H ALA 115 far 5 63 8 - 4.0-26.6 HG LEU 62 - H ALA 415 far 3 63 5 - 4.3-77.0 QB ALA 115 - H ALA 415 far 0 90 0 - 4.7-47.7 QB ALA 102 - H ALA 415 far 0 71 0 - 7.7-47.3 QB ALA 102 - H ALA 115 far 0 71 0 - 8.3-14.9 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 5 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 99 3.9-4.4 2.9/565=68, 3842/567=47...(14) QB ALA 116 - H ALA 415 far 2 89 3 - 2.3-48.4 HG3 GLN 91 - H ALA 115 far 0 92 0 - 8.8-26.2 QG2 THR 56 - H ALA 415 far 0 85 0 - 9.5-49.0 Violated in 20 structures by 0.37 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 3 out of 16 assignments used, quality = 0.98: QD2 LEU 118 + H ALA 115 OK 85 100 85 100 3.3-6.4 3917=66, 3937/2.9=66...(20) QD1 LEU 118 + H ALA 115 OK 74 81 93 100 3.8-6.2 3942/2.9=60, 2.1/3917=48...(18) QG1 VAL 88 + H ALA 115 OK 40 100 43 95 4.3-23.5 2.1/3152=61...(9) QD1 LEU 93 - H ALA 115 far 9 73 13 - 4.8-17.8 QG2 ILE 100 - H ALA 115 far 7 97 8 - 5.4-13.9 QD1 LEU 93 - H ALA 415 far 4 73 5 - 4.9-44.4 QD2 LEU 118 - H ALA 415 far 2 100 3 - 4.2-43.9 QG1 VAL 88 - H ALA 415 far 2 100 3 - 5.3-44.4 QG1 VAL 77 - H ALA 115 far 2 99 3 - 5.5-34.8 QD1 LEU 118 - H ALA 415 far 0 81 0 - 6.8-44.7 QG2 VAL 77 - H ALA 115 far 0 71 0 - 6.8-34.7 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.1-18.3 QG2 ILE 100 - H ALA 415 far 0 97 0 - 9.4-48.9 QD2 LEU 86 - H ALA 115 far 0 81 0 - 9.5-28.7 HB3 LEU 96 - H ALA 415 far 0 98 0 - 9.6-76.1 Violated in 2 structures by 0.09 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 89 - H ALA 115 far 13 76 18 - 3.5-22.3 QD2 LEU 89 - H ALA 415 far 6 76 8 - 3.4-43.1 QD1 LEU 65 - H ALA 115 far 0 99 0 - 6.1-21.2 QD1 LEU 87 - H ALA 115 far 0 81 0 - 6.5-28.0 QD1 LEU 84 - H ALA 115 far 0 81 0 - 6.6-29.9 QD1 LEU 65 - H ALA 415 far 0 99 0 - 7.3-43.5 QD1 LEU 87 - H ALA 415 far 0 81 0 - 9.2-39.4 Violated in 19 structures by 1.99 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.87: QD1 LEU 62 + H ALA 115 OK 87 100 88 100 3.1-21.1 8310=99, 8301/1285=76...(15) QD1 LEU 62 - H ALA 415 far 15 100 15 - 3.7-48.3 Violated in 4 structures by 1.15 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.31: HB2 ASP 120 + H ALA 117 OK 31 73 43 99 4.8-7.5 1492/3.0=61, ~1485=58...(9) QB TYR 52 - H ALA 417 far 0 100 0 - 6.4-54.7 HB2 ASP 120 - H ALA 417 far 0 73 0 - 7.6-78.4 QB TYR 52 - H ALA 117 far 0 100 0 - 9.3-16.7 Violated in 20 structures by 1.73 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 1 out of 11 assignments used, quality = 0.82: HB2 PRO 58 + H ALA 117 OK 82 100 83 99 4.6-18.3 2132/1294=76...(9) HB2 PRO 58 - H ALA 417 far 15 100 15 - 4.7-77.5 HG2 GLU 114 - H ALA 117 far 15 99 15 - 4.8-7.5 QG GLN 105 - H ALA 117 far 2 100 3 - 5.1-15.5 HG2 GLU 114 - H ALA 417 far 2 99 3 - 5.0-73.3 QG GLN 105 - H ALA 417 far 0 100 0 - 6.5-55.2 HG2 GLN 101 - H ALA 417 far 0 73 0 - 8.5-76.4 HG2 GLU 81 - H ALA 417 far 0 85 0 - 8.8-70.9 HG2 GLU 60 - H ALA 117 far 0 99 0 - 9.0-23.6 HG2 GLN 101 - H ALA 117 far 0 73 0 - 9.4-16.0 HG2 GLU 85 - H ALA 417 far 0 99 0 - 9.7-64.4 Violated in 12 structures by 1.84 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 2 out of 12 assignments used, quality = 0.68: HG2 PRO 58 + H ALA 117 OK 56 83 75 90 4.6-18.1 2.3/1290=61...(7) HB VAL 119 + H ALA 117 OK 26 60 48 92 4.5-7.2 2.1/1298=70, 3960/3.6=41...(6) HG2 PRO 58 - H ALA 417 far 12 83 15 - 4.1-79.6 HG3 GLU 114 - H ALA 117 far 8 60 13 - 4.6-6.9 HB VAL 119 - H ALA 417 far 2 60 3 - 4.4-78.8 HG3 GLU 114 - H ALA 417 far 2 60 3 - 5.1-73.5 HG3 GLU 113 - H ALA 117 far 0 89 0 - 6.1-8.7 HB2 LEU 89 - H ALA 117 far 0 71 0 - 6.9-24.8 HG3 GLU 81 - H ALA 417 far 0 81 0 - 9.1-69.7 HG3 GLU 85 - H ALA 417 far 0 87 0 - 9.5-65.5 HG3 GLU 113 - H ALA 417 far 0 89 0 - 9.8-72.4 HB2 LEU 89 - H ALA 417 far 0 71 0 - 9.8-68.4 Violated in 18 structures by 0.50 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 2 out of 16 assignments used, quality = 0.93: QB GLU 114 + H ALA 117 OK 89 96 100 93 4.4-5.2 2.5/577=73, 3860/533=40...(8) HB2 LEU 118 + H ALA 117 OK 36 100 38 95 4.4-6.0 1303/574=77, 3.0/1293=56...(5) QB GLN 59 - H ALA 117 poor 17 90 28 69 4.7-21.3 8137/1294=57...(4) HG2 PRO 109 - H ALA 117 far 6 83 8 - 4.5-8.6 QB GLN 59 - H ALA 417 far 5 90 5 - 3.3-59.6 HB2 LEU 118 - H ALA 417 far 2 100 3 - 4.9-74.9 QB GLU 114 - H ALA 417 far 2 96 3 - 2.4-56.4 HB2 PRO 112 - H ALA 417 far 0 63 0 - 6.6-72.2 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.0-8.3 HB2 GLU 60 - H ALA 117 far 0 100 0 - 7.4-24.6 HG2 PRO 109 - H ALA 417 far 0 83 0 - 7.4-75.1 HG3 PRO 98 - H ALA 117 far 0 73 0 - 8.4-22.7 QG GLU 90 - H ALA 417 far 0 93 0 - 8.5-45.8 HG3 PRO 97 - H ALA 117 far 0 68 0 - 8.6-19.1 HB2 GLU 60 - H ALA 417 far 0 100 0 - 9.1-78.3 QB GLU 85 - H ALA 117 far 0 100 0 - 9.7-25.3 Violated in 19 structures by 0.56 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 16 assignments used, quality = 0.90: HG LEU 118 + H ALA 117 OK 90 99 93 98 3.0-6.5 3912/574=79, 974/533=45...(9) HB3 GLU 113 - H ALA 117 far 12 98 13 - 4.4-7.3 HG LEU 118 - H ALA 417 far 2 99 3 - 4.9-77.8 HB3 ARG 103 - H ALA 117 far 2 97 3 - 5.1-13.6 HB3 PRO 112 - H ALA 417 far 2 85 3 - 5.5-71.0 HB2 LEU 93 - H ALA 417 far 0 100 0 - 6.8-70.0 HG LEU 122 - H ALA 117 far 0 99 0 - 7.2-10.1 HG LEU 122 - H ALA 417 far 0 99 0 - 7.2-75.6 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.0-9.3 HB3 GLN 101 - H ALA 417 far 0 76 0 - 8.2-75.3 HB3 GLU 125 - H ALA 117 far 0 99 0 - 8.6-17.6 HB2 LEU 93 - H ALA 117 far 0 100 0 - 8.8-18.9 HB3 GLU 113 - H ALA 417 far 0 98 0 - 8.8-75.3 HB3 ARG 103 - H ALA 417 far 0 97 0 - 9.0-78.4 HB3 GLN 101 - H ALA 117 far 0 76 0 - 9.6-17.2 HB2 LEU 65 - H ALA 117 far 0 85 0 - 9.7-24.3 Violated in 4 structures by 0.17 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 100 2.3-3.1 1659=90, 2.9/533=49...(17) QB ALA 116 - H ALA 417 far 2 100 3 - 4.2-48.0 Violated in 1 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 115 + H ALA 117 OK 97 100 100 97 4.0-4.8 1691/533=59, 4.6/1294=41...(12) QB ALA 115 - H ALA 417 far 2 100 3 - 4.4-45.7 HG LEU 62 - H ALA 117 far 2 99 3 - 4.9-22.7 HG LEU 62 - H ALA 417 far 0 99 0 - 6.5-74.5 Violated in 20 structures by 0.68 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.2 1695=100, 1694/574=44...(7) QB ALA 117 - H ALA 417 far 2 100 3 - 3.7-47.1 QG ARG 108 - H ALA 417 far 2 100 3 - 4.1-56.0 QB ALA 63 - H ALA 117 far 0 71 0 - 7.1-22.7 QB ALA 63 - H ALA 417 far 0 71 0 - 7.2-44.3 HB2 LEU 96 - H ALA 417 far 0 83 0 - 7.9-75.2 QG ARG 108 - H ALA 117 far 0 100 0 - 8.0-11.8 HB2 LEU 96 - H ALA 117 far 0 83 0 - 8.6-16.4 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 14 assignments used, quality = 0.95: QD2 LEU 118 + H ALA 117 OK 88 97 93 99 2.9-5.9 3916/574=82, 2.1/1293=76...(7) QD1 LEU 118 + H ALA 117 OK 57 63 98 94 4.3-5.8 2.1/1293=76, 4.8/574=61...(5) QG2 ILE 100 - H ALA 117 far 2 100 3 - 4.8-12.1 QD2 LEU 118 - H ALA 417 far 2 97 3 - 4.8-47.2 QD1 ILE 100 - H ALA 117 far 2 73 3 - 5.7-15.5 QD1 LEU 118 - H ALA 417 far 0 63 0 - 6.1-47.9 QG1 VAL 88 - H ALA 117 far 0 100 0 - 6.5-20.2 QD1 ILE 100 - H ALA 417 far 0 73 0 - 6.9-50.3 HB3 LEU 96 - H ALA 417 far 0 90 0 - 7.2-73.7 QG1 VAL 88 - H ALA 417 far 0 100 0 - 7.8-42.4 QG1 VAL 77 - H ALA 117 far 0 100 0 - 7.9-32.9 QG2 ILE 100 - H ALA 417 far 0 100 0 - 8.4-48.0 HB3 LEU 96 - H ALA 117 far 0 90 0 - 8.9-17.7 QG2 VAL 77 - H ALA 117 far 0 87 0 - 9.0-33.0 Violated in 4 structures by 0.09 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.54: QG1 VAL 119 + H ALA 117 OK 54 65 93 89 3.9-6.2 8239/574=52, 3883/3.6=37...(8) QG1 VAL 119 - H ALA 417 far 3 65 5 - 1.8-47.6 QG2 VAL 88 - H ALA 117 far 0 98 0 - 6.5-22.3 QG2 VAL 88 - H ALA 417 far 0 98 0 - 9.9-41.6 Violated in 16 structures by 0.55 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 62 + H ALA 117 OK 87 100 88 100 3.9-18.4 1619/1294=95, 978/533=75...(12) QD1 LEU 62 - H ALA 417 far 15 100 15 - 4.3-46.2 Violated in 4 structures by 1.17 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 33 assignments used, quality = 0.96: QB ARG 123 + H ARG 123 OK 93 96 100 97 2.1-3.0 3.4=62, 2.5/3565=33...(14) HG LEU 122 + H ARG 123 OK 48 65 85 86 1.9-4.7 3.0/1884=24, 4.3/3985=24...(12) HG LEU 118 - H LEU 118 poor 19 24 98 78 1.4-4.0 528/3.0=21, ~887=19...(10) HB2 PRO 109 - H LEU 118 poor 7 22 30 - 3.9-5.5 QB ARG 123 - H ARG 423 far 2 96 3 - 4.0-60.9 HG LEU 118 - H LEU 418 far 1 24 3 - 3.9-76.9 HB3 PRO 98 - H ARG 423 far 0 65 0 - 4.5-75.6 HB VAL 104 - H LEU 118 far 0 46 0 - 4.5-12.6 HB VAL 104 - H LEU 418 far 0 46 0 - 4.8-75.9 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.9-8.2 HG LEU 122 - H LEU 118 far 0 24 0 - 5.0-8.4 HB3 PRO 98 - H ARG 123 far 0 65 0 - 5.0-19.7 HB3 PRO 126 - H ARG 123 far 0 83 0 - 5.4-12.2 HG LEU 118 - H ARG 123 far 0 65 0 - 5.4-9.6 HB2 PRO 109 - H LEU 418 far 0 22 0 - 5.8-74.5 HB3 GLU 125 - H ARG 423 far 0 68 0 - 5.8-78.5 HG LEU 122 - H ARG 423 far 0 65 0 - 5.9-78.8 QB ARG 123 - H LEU 418 far 0 41 0 - 6.2-56.4 HB VAL 104 - H ARG 123 far 0 100 0 - 6.5-13.3 HG LEU 122 - H LEU 418 far 0 24 0 - 6.6-76.6 HG LEU 118 - H ARG 423 far 0 65 0 - 6.7-74.2 HB3 GLN 101 - H LEU 418 far 0 42 0 - 6.8-73.5 HB VAL 104 - H ARG 423 far 0 100 0 - 6.9-73.5 HB2 PRO 109 - H ARG 423 far 0 60 0 - 7.3-71.8 HB3 PRO 98 - H LEU 118 far 0 24 0 - 7.5-21.7 HB3 PRO 126 - H LEU 118 far 0 33 0 - 7.6-19.5 HB3 GLU 125 - H LEU 118 far 0 26 0 - 7.9-16.6 HB3 GLN 101 - H ARG 423 far 0 97 0 - 7.9-71.3 HB3 PRO 126 - H ARG 423 far 0 83 0 - 8.0-73.0 QB ARG 123 - H LEU 118 far 0 41 0 - 8.2-10.4 HB3 GLN 101 - H ARG 123 far 0 97 0 - 9.1-16.8 HB2 PRO 109 - H ARG 123 far 0 60 0 - 9.1-13.4 HB3 GLN 101 - H LEU 118 far 0 42 0 - 9.6-16.3 Violated in 1 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 22 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 99 100 100 99 1.8-4.3 2.5/4048=52, 3565=50...(13) HB2 LEU 122 + H ARG 123 OK 69 73 100 94 2.4-4.0 3.0/3985=44, 4.0/593=35...(13) HB3 ARG 124 - H ARG 123 far 4 71 5 - 4.3-6.2 HB2 LEU 122 - H ARG 423 far 2 73 3 - 4.0-78.7 HG2 ARG 123 - H ARG 423 far 0 100 0 - 4.8-79.3 HG2 ARG 103 - H ARG 423 far 0 98 0 - 4.9-79.7 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.0-13.4 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.3-9.2 HB ILE 100 - H ARG 123 far 0 98 0 - 5.6-13.7 HG2 ARG 103 - H LEU 418 far 0 43 0 - 6.8-78.9 HG2 ARG 103 - H LEU 118 far 0 43 0 - 7.0-12.6 HB2 LEU 122 - H LEU 418 far 0 28 0 - 7.3-75.8 HB ILE 100 - H LEU 118 far 0 43 0 - 7.3-15.9 HG2 ARG 123 - H LEU 418 far 0 46 0 - 7.5-76.9 HB ILE 100 - H ARG 423 far 0 98 0 - 7.5-73.9 HB3 ARG 124 - H ARG 423 far 0 71 0 - 7.9-75.5 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.9-12.2 HB3 ARG 124 - H LEU 418 far 0 27 0 - 8.5-70.4 HB ILE 100 - H LEU 418 far 0 43 0 - 9.4-76.3 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.6-11.8 HG3 PRO 112 - H LEU 418 far 0 46 0 - 9.9-69.2 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.9-13.6 Violated in 3 structures by 0.02 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 3 out of 22 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 123 OK 98 99 100 99 1.9-4.3 3995/593=54, 3.9/3985=44...(17) QD2 LEU 122 + H ARG 123 OK 98 98 100 99 2.0-4.6 3991/593=47, 3079/609=47...(16) QD1 ILE 100 + H ARG 123 OK 39 100 53 74 2.9-12.9 2729/612=34, 3484/2.9=33...(10) QQG VAL 104 - H LEU 118 poor 19 46 75 55 3.5-10.4 3593/4.0=31, 3578/3.0=16...(5) QD1 LEU 122 - H LEU 118 far 8 44 18 - 4.5-8.0 QG2 ILE 100 - H ARG 123 far 6 76 8 - 4.4-13.0 QD1 LEU 122 - H ARG 423 far 5 99 5 - 4.2-47.3 QD2 LEU 122 - H ARG 423 far 5 98 5 - 4.5-49.5 QQG VAL 104 - H ARG 123 far 2 100 3 - 3.9-10.6 QQG VAL 104 - H ARG 423 far 2 100 3 - 5.1-27.6 QQG VAL 104 - H LEU 418 far 2 46 5 - 4.8-29.5 QG2 ILE 100 - H LEU 118 far 2 29 8 - 4.3-12.1 QG2 ILE 100 - H ARG 423 far 2 76 3 - 4.3-44.5 QD1 LEU 122 - H LEU 418 far 1 44 3 - 4.7-48.3 QD1 ILE 100 - H ARG 423 far 0 100 0 - 5.2-47.4 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.9-8.8 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.0-14.5 QD1 ILE 100 - H LEU 418 far 0 46 0 - 6.7-49.4 QD2 LEU 122 - H LEU 418 far 0 43 0 - 6.9-46.6 QG2 ILE 100 - H LEU 418 far 0 29 0 - 7.9-46.5 QG1 VAL 77 - H LEU 118 far 0 26 0 - 8.4-32.0 QG2 VAL 77 - H LEU 118 far 0 43 0 - 9.9-32.1 Violated in 2 structures by 0.02 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 31 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.1-3.5 4.0=61, 3.1/3916=48...(13) QB GLU 114 - H LEU 118 far 17 100 18 - 4.2-6.3 HG2 PRO 109 - H LEU 118 far 7 95 8 - 3.9-7.9 HG3 PRO 98 - H ARG 423 far 3 36 8 - 3.8-77.5 HB2 LEU 118 - H LEU 418 far 2 100 3 - 3.7-75.9 QB GLU 114 - H LEU 418 far 2 100 3 - 3.9-54.8 HG2 PRO 109 - H LEU 418 far 2 95 3 - 4.7-73.2 QB GLN 59 - H LEU 418 far 0 98 0 - 5.7-57.9 HG2 PRO 109 - H ARG 423 far 0 40 0 - 5.9-70.6 HG3 PRO 97 - H ARG 123 far 0 34 0 - 5.9-18.0 QB GLN 105 - H LEU 118 far 0 73 0 - 6.0-12.9 QB GLN 59 - H ARG 123 far 0 43 0 - 6.5-18.6 QB GLN 59 - H LEU 118 far 0 98 0 - 6.9-20.7 QB GLN 105 - H ARG 123 far 0 28 0 - 7.0-14.7 HB2 LEU 118 - H ARG 123 far 0 46 0 - 7.0-9.3 HG3 PRO 98 - H ARG 123 far 0 36 0 - 7.1-20.1 HB2 GLU 60 - H LEU 118 far 0 99 0 - 7.7-24.4 HB2 LEU 118 - H ARG 423 far 0 46 0 - 7.7-76.4 HG3 PRO 97 - H ARG 423 far 0 34 0 - 7.8-74.9 QG GLU 90 - H ARG 423 far 0 32 0 - 7.8-42.1 QB GLN 105 - H LEU 418 far 0 73 0 - 8.0-55.6 QB GLN 105 - H ARG 423 far 0 28 0 - 8.2-53.6 HB2 PRO 112 - H LEU 418 far 0 81 0 - 8.2-70.3 HG3 PRO 98 - H LEU 118 far 0 89 0 - 8.2-22.1 HG3 PRO 97 - H LEU 118 far 0 85 0 - 8.5-18.4 QB GLN 59 - H ARG 423 far 0 43 0 - 8.7-55.3 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.8-10.0 HG3 PRO 98 - H LEU 418 far 0 89 0 - 9.6-79.6 QG GLU 90 - H LEU 418 far 0 81 0 - 9.7-44.2 HB2 GLU 60 - H ARG 423 far 0 45 0 - 9.9-73.6 QB GLU 114 - H ARG 123 far 0 46 0 - 10.0-13.6 Violated in 3 structures by 0.02 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 12 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 99 1.9-3.0 1694=97, 1695/574=68 QB ALA 117 - H LEU 418 far 2 100 3 - 2.0-47.9 QG ARG 108 - H LEU 418 far 2 97 3 - 2.8-54.5 QG ARG 108 - H LEU 118 far 0 97 0 - 5.5-10.9 HB2 LEU 96 - H ARG 123 far 0 24 0 - 6.4-16.0 QB ALA 117 - H ARG 423 far 0 46 0 - 6.6-46.8 HB2 LEU 96 - H ARG 423 far 0 24 0 - 7.0-71.0 QB ALA 117 - H ARG 123 far 0 46 0 - 7.3-9.0 HB2 LEU 96 - H LEU 418 far 0 65 0 - 8.0-73.3 QG ARG 108 - H ARG 123 far 0 42 0 - 8.2-16.8 HB2 LEU 96 - H LEU 118 far 0 65 0 - 8.6-15.8 QG ARG 108 - H ARG 423 far 0 42 0 - 9.1-52.3 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 24 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.8-4.2 3916=85, 887/3.0=63...(16) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.1-4.1 2.1/3916=61, 3921=61...(14) QD2 LEU 118 - H LEU 418 far 2 100 3 - 2.7-47.7 QG2 ILE 100 - H LEU 118 far 2 97 3 - 4.3-12.1 QD2 LEU 118 - H ARG 123 far 1 46 3 - 4.8-9.2 QG2 ILE 100 - H ARG 423 far 1 42 3 - 4.3-44.5 QG2 ILE 100 - H ARG 123 far 1 42 3 - 4.4-13.0 QD1 LEU 118 - H ARG 423 far 1 32 3 - 4.1-44.3 QD1 LEU 118 - H LEU 418 far 0 81 0 - 5.1-46.5 QD1 LEU 93 - H LEU 418 far 0 73 0 - 5.1-40.8 QD1 LEU 93 - H LEU 118 far 0 73 0 - 5.2-13.7 QD1 LEU 118 - H ARG 123 far 0 32 0 - 5.6-8.9 QD1 LEU 93 - H ARG 423 far 0 28 0 - 6.0-38.8 HB3 LEU 96 - H ARG 423 far 0 43 0 - 6.3-69.5 QD2 LEU 118 - H ARG 423 far 0 46 0 - 6.7-45.4 HB3 LEU 96 - H LEU 418 far 0 98 0 - 7.3-71.9 QG1 VAL 88 - H LEU 118 far 0 100 0 - 7.4-19.8 HB3 LEU 96 - H ARG 123 far 0 43 0 - 7.6-16.8 QG2 ILE 100 - H LEU 418 far 0 97 0 - 7.9-46.5 QG1 VAL 77 - H LEU 118 far 0 99 0 - 8.4-32.0 QG1 VAL 88 - H LEU 418 far 0 100 0 - 8.6-40.8 HB3 LEU 96 - H LEU 118 far 0 98 0 - 9.0-17.0 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.5-13.9 QG2 VAL 77 - H LEU 118 far 0 71 0 - 9.9-32.1 Violated in 1 structures by 0.02 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 92 - H VAL 419 far 2 81 3 - 6.9-70.4 HB3 PHE 92 - H VAL 119 far 0 57 0 - 8.1-19.8 HB2 PHE 92 - H VAL 119 far 0 81 0 - 8.2-19.3 HB3 PHE 92 - H VAL 419 far 0 57 0 - 8.4-69.8 Violated in 20 structures by 2.99 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - H VAL 419 far 0 97 0 - 6.1-53.9 QB TYR 52 - H VAL 119 far 0 97 0 - 8.1-14.4 Violated in 20 structures by 5.62 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.28: QG GLN 107 + H VAL 119 OK 28 92 48 65 3.8-8.5 3936/5.0=41, 3934/5.0=41 QG GLN 107 - H VAL 419 far 2 92 3 - 5.2-59.7 HG3 GLN 59 - H VAL 419 far 0 100 0 - 6.8-78.9 HG3 GLN 59 - H VAL 119 far 0 100 0 - 7.2-19.0 HG2 GLU 113 - H VAL 119 far 0 96 0 - 9.5-11.0 QB GLU 90 - H VAL 419 far 0 87 0 - 9.8-45.8 Violated in 19 structures by 1.88 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 1 out of 11 assignments used, quality = 0.89: HB VAL 119 + H VAL 119 OK 89 90 100 99 2.2-3.6 3967=74, 2.1/1312=67...(10) HG2 PRO 58 - H VAL 119 poor 20 99 20 - 3.6-17.9 HG2 PRO 58 - H VAL 419 far 12 99 13 - 4.0-78.6 HG2 PRO 97 - H VAL 119 far 0 57 0 - 5.4-17.0 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.3-10.0 HG3 GLU 114 - H VAL 419 far 0 90 0 - 6.4-72.5 HB VAL 119 - H VAL 419 far 0 90 0 - 6.6-77.9 HG2 PRO 97 - H VAL 419 far 0 57 0 - 7.3-78.1 QG GLU 54 - H VAL 419 far 0 97 0 - 8.4-57.8 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.4-12.0 QG GLU 54 - H VAL 119 far 0 97 0 - 9.8-15.6 Violated in 10 structures by 0.18 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.67: HB2 LEU 118 + H VAL 119 OK 67 71 100 95 2.4-4.2 1.8/1311=68, 4.0/531=44...(7) HB2 GLU 60 - H VAL 119 far 0 83 0 - 6.3-22.6 HB2 LEU 118 - H VAL 419 far 0 71 0 - 6.4-75.4 QG GLU 90 - H VAL 419 far 0 99 0 - 9.0-45.1 QG GLU 53 - H VAL 419 far 0 99 0 - 9.3-55.5 Violated in 20 structures by 0.64 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.71: HB3 LEU 118 + H VAL 119 OK 71 73 100 97 2.4-4.4 1.8/1310=75, 4.0/531=47...(6) HB3 LEU 118 - H VAL 419 far 0 73 0 - 7.1-76.3 Violated in 6 structures by 0.13 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.5-3.0 3969=98, 2.1/1309=58...(13) QG1 VAL 119 - H VAL 419 far 2 99 3 - 4.4-46.9 QG2 VAL 88 - H VAL 119 far 0 71 0 - 6.8-21.2 Violated in 5 structures by 0.03 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 3 out of 13 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 96 99 100 97 2.1-4.3 3.1/1310=47, 3.1/1311=46...(10) QD2 LEU 118 + H VAL 119 OK 95 97 100 97 1.9-4.6 887/3.6=48, 3.1/1310=47...(8) QG2 ILE 100 + H VAL 119 OK 24 71 50 67 3.5-10.9 1610/4.0=28...(7) QD1 LEU 93 - H VAL 419 far 2 97 3 - 3.4-41.6 QD1 LEU 93 - H VAL 119 far 2 97 3 - 4.4-13.1 QD2 LEU 118 - H VAL 419 far 2 97 3 - 4.7-47.5 HB3 LEU 96 - H VAL 419 far 0 100 0 - 5.3-72.8 QG2 ILE 100 - H VAL 419 far 0 71 0 - 5.7-47.3 QG1 VAL 88 - H VAL 119 far 0 87 0 - 6.9-18.9 HB3 LEU 96 - H VAL 119 far 0 100 0 - 6.9-14.8 QD1 LEU 118 - H VAL 419 far 0 99 0 - 7.0-47.2 QG1 VAL 88 - H VAL 419 far 0 87 0 - 8.8-41.5 QG1 VAL 77 - H VAL 119 far 0 78 0 - 9.8-30.3 Violated in 3 structures by 0.01 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.58: QD1 LEU 96 + H VAL 119 OK 58 93 63 100 4.3-10.7 3319/1312=82...(10) QD1 LEU 96 - H VAL 419 far 9 93 10 - 3.0-45.0 Violated in 19 structures by 1.71 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.42: QD2 LEU 96 + H VAL 119 OK 42 99 43 100 4.6-10.8 3949/1312=91, 3351=87...(10) QD2 LEU 96 - H VAL 419 far 5 99 5 - 5.4-45.1 Violated in 20 structures by 2.06 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - H GLY 121 far 0 73 0 - 7.7-15.7 QB TYR 52 - H GLY 421 far 0 73 0 - 8.6-51.6 Violated in 20 structures by 8.34 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 2 out of 10 assignments used, quality = 0.99: HB VAL 119 + H GLY 121 OK 98 100 100 98 4.5-5.6 3968/597=67, 3.0/621=61...(5) HG2 PRO 58 + H GLY 121 OK 37 99 55 68 4.2-18.3 1566=28, 805/597=23...(5) HG2 PRO 58 - H GLY 421 far 7 99 8 - 4.3-76.0 HB VAL 119 - H GLY 421 far 2 100 3 - 4.5-75.3 HG2 PRO 97 - H GLY 121 far 0 90 0 - 6.8-19.2 QG GLU 54 - H GLY 421 far 0 100 0 - 6.9-55.7 HG3 GLU 114 - H GLY 421 far 0 100 0 - 7.6-69.8 HG2 PRO 97 - H GLY 421 far 0 90 0 - 8.1-75.6 HG3 GLU 114 - H GLY 121 far 0 100 0 - 8.6-12.4 QG GLU 54 - H GLY 121 far 0 100 0 - 8.8-18.0 Violated in 14 structures by 0.31 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 2 out of 11 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 97 100 98 100 3.7-5.4 1324/592=81, 4003/2.5=66...(10) HG LEU 118 + H GLY 121 OK 85 100 88 97 4.7-6.2 888/619=56, 3.0/3907=47...(9) HB3 GLU 125 - H GLY 121 poor 20 100 20 - 4.6-11.7 HG LEU 122 - H GLY 421 far 3 100 3 - 5.5-79.7 HB3 GLN 101 - H GLY 421 far 2 90 3 - 5.2-72.0 HB3 ARG 103 - H GLY 421 far 2 87 3 - 3.7-78.6 HG LEU 118 - H GLY 421 far 0 100 0 - 6.0-75.1 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.5-13.3 HB2 LEU 93 - H GLY 421 far 0 100 0 - 7.4-66.6 HB3 PRO 112 - H GLY 421 far 0 68 0 - 8.6-67.4 HB3 GLU 125 - H GLY 421 far 0 100 0 - 9.9-76.6 Violated in 16 structures by 0.19 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.84: HB2 LEU 122 + H GLY 121 OK 84 89 95 99 4.1-6.0 1326/592=83, 1885=39...(12) HG LEU 96 - H GLY 421 far 2 98 3 - 5.8-73.1 HB3 PRO 109 - H GLY 421 far 2 81 3 - 4.6-71.1 HB2 LEU 122 - H GLY 421 far 0 89 0 - 6.1-78.9 QB ALA 61 - H GLY 121 far 0 63 0 - 7.5-16.9 HG LEU 96 - H GLY 121 far 0 98 0 - 8.2-16.4 HB3 PRO 109 - H GLY 121 far 0 81 0 - 8.7-10.8 QB ALA 61 - H GLY 421 far 0 63 0 - 9.0-42.4 Violated in 14 structures by 0.27 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.83: QB ALA 117 + H GLY 121 OK 83 100 98 85 4.2-5.7 1487/1493=62, 1490/1495=61 QB ALA 117 - H GLY 421 far 2 100 3 - 4.5-47.7 QG ARG 108 - H GLY 421 far 2 97 3 - 5.0-52.9 QG ARG 108 - H GLY 121 far 0 97 0 - 6.9-14.1 HB2 LEU 96 - H GLY 121 far 0 65 0 - 7.2-18.1 HB2 LEU 96 - H GLY 421 far 0 65 0 - 8.1-71.8 Violated in 15 structures by 0.26 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.82: QG1 VAL 119 + H GLY 121 OK 82 83 100 99 4.4-5.5 4.3/597=77, 3.2/621=74...(7) QG1 VAL 119 - H GLY 421 far 6 83 8 - 3.8-44.7 Violated in 20 structures by 0.26 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 3 out of 15 assignments used, quality = 0.87: QD1 LEU 122 + H GLY 121 OK 75 78 98 98 3.8-5.5 3.1/1319=57, 3995/592=54...(9) QD2 LEU 118 + H GLY 121 OK 35 73 53 92 4.3-6.1 4.0/619=54, 3.1/3907=43...(7) QQG VAL 104 + H GLY 121 OK 21 85 43 58 2.8-10.8 3585/617=32...(7) QD2 LEU 122 - H GLY 121 poor 19 76 25 - 4.7-6.1 QD1 ILE 100 - H GLY 121 far 14 97 15 - 4.8-14.6 QG2 ILE 100 - H GLY 121 far 10 98 10 - 5.0-13.5 QD1 LEU 122 - H GLY 421 far 6 78 8 - 3.5-48.0 QD2 LEU 122 - H GLY 421 far 6 76 8 - 5.3-49.1 QQG VAL 104 - H GLY 421 far 4 85 5 - 5.5-28.2 QD2 LEU 118 - H GLY 421 far 4 73 5 - 5.1-46.2 QG2 ILE 100 - H GLY 421 far 0 98 0 - 6.0-45.2 QD1 ILE 100 - H GLY 421 far 0 97 0 - 6.3-48.1 HB3 LEU 96 - H GLY 121 far 0 60 0 - 7.6-18.5 HB3 LEU 96 - H GLY 421 far 0 60 0 - 7.8-70.3 QG1 VAL 88 - H GLY 421 far 0 90 0 - 9.7-39.4 Violated in 16 structures by 0.19 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASP 120 + H LEU 122 OK 93 95 100 99 4.5-5.8 1493/592=76, 3.0/614=73...(4) HB3 ASP 120 - H LEU 422 far 0 95 0 - 6.6-77.7 Violated in 19 structures by 0.38 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 11 assignments used, quality = 0.98: HG LEU 122 + H LEU 122 OK 98 99 100 99 2.0-3.4 2.1/3995=46, 3.0/1326=45...(18) HG LEU 118 - H LEU 122 far 5 99 5 - 3.4-7.1 HB3 ARG 103 - H LEU 422 far 2 97 3 - 1.9-77.8 HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.6-10.7 HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.9-11.3 HG LEU 122 - H LEU 422 far 0 99 0 - 5.0-78.9 HB2 LEU 93 - H LEU 422 far 0 100 0 - 5.4-65.8 HG LEU 118 - H LEU 422 far 0 99 0 - 7.1-74.3 HB3 GLN 101 - H LEU 422 far 0 76 0 - 7.3-71.3 HB3 GLU 125 - H LEU 422 far 0 99 0 - 8.6-77.4 HB3 GLN 101 - H LEU 122 far 0 76 0 - 8.9-15.0 Violated in 5 structures by 0.10 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 8 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.1-3.6 1.8/1327=58, 3.0/1324=46...(20) HG LEU 96 - H LEU 422 far 0 98 0 - 5.2-72.3 HB2 LEU 122 - H LEU 422 far 0 89 0 - 5.3-78.8 HB3 PRO 109 - H LEU 422 far 0 81 0 - 7.1-70.4 HG LEU 96 - H LEU 122 far 0 98 0 - 7.8-16.1 HB3 PRO 109 - H LEU 122 far 0 81 0 - 8.6-11.8 QB ALA 61 - H LEU 422 far 0 63 0 - 9.0-41.6 QB ALA 61 - H LEU 122 far 0 63 0 - 9.2-16.0 Violated in 1 structures by 0.03 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 2.6-3.7 1.8/1326=78, 3.0/1324=56...(19) HB3 LEU 122 - H LEU 422 far 0 98 0 - 4.9-78.9 HG12 ILE 100 - H LEU 122 far 0 100 0 - 5.6-16.0 HG12 ILE 100 - H LEU 422 far 0 100 0 - 6.0-75.0 Violated in 19 structures by 0.34 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.99: QG1 VAL 119 + H LEU 122 OK 99 100 100 99 4.4-5.4 3958/616=80, 2.1/3978=69...(7) QG1 VAL 119 - H LEU 422 far 5 100 5 - 3.4-44.0 Violated in 19 structures by 0.49 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 1.9-3.8 3995=74, 2.1/1324=68...(19) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 3.1-4.2 2.1/1324=68, 2.1/3995=55...(19) QQG VAL 104 - H LEU 122 far 17 100 18 - 1.9-9.2 QD1 ILE 100 - H LEU 122 far 15 100 15 - 3.7-13.4 QQG VAL 104 - H LEU 422 far 2 100 3 - 4.1-27.7 QD1 LEU 122 - H LEU 422 far 2 99 3 - 3.2-47.4 QD2 LEU 122 - H LEU 422 far 2 98 3 - 4.5-49.6 QG2 ILE 100 - H LEU 122 far 2 76 3 - 4.5-12.7 QG2 ILE 100 - H LEU 422 far 0 76 0 - 4.7-44.5 QD1 ILE 100 - H LEU 422 far 0 100 0 - 6.0-47.4 Violated in 16 structures by 0.10 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 97 - H ARG 424 far 4 87 5 - 4.9-71.0 HA PRO 97 - H ARG 124 far 0 87 0 - 8.3-19.3 HA HIS 51 - H ARG 424 far 0 76 0 - 8.5-64.2 Violated in 20 structures by 9.43 A. Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H GLU 425 far 2 71 3 - 4.4-69.1 HA HIS 51 - H GLU 425 far 0 90 0 - 7.0-62.5 Violated in 20 structures by 58.71 A. Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.96: QG GLU 125 + H GLU 125 OK 94 96 100 99 2.2-4.3 4.4=86, 2.5/1334=83...(4) HB2 PRO 126 + H GLU 125 OK 32 100 35 91 4.6-7.4 3.0/606=52, ~4082=35...(6) HB2 PRO 126 - H GLU 425 far 2 100 3 - 5.4-80.3 QB GLN 107 - H GLU 125 far 0 89 0 - 6.3-15.1 QB GLN 107 - H GLU 425 far 0 89 0 - 6.5-50.7 QG GLU 125 - H GLU 425 far 0 96 0 - 6.5-62.1 QG GLU 99 - H GLU 125 far 0 78 0 - 6.8-15.7 QG GLU 99 - H GLU 425 far 0 78 0 - 7.4-54.7 Violated in 1 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.4-4.1 3.8=100 QG PRO 126 + H GLU 125 OK 57 100 63 91 4.3-6.0 2.2/606=52, ~4082=41...(7) QB GLU 99 - H GLU 125 far 0 87 0 - 5.8-16.0 HB2 GLU 125 - H GLU 425 far 0 100 0 - 5.9-81.4 QG PRO 126 - H GLU 425 far 0 100 0 - 6.5-62.2 HB3 PRO 97 - H GLU 425 far 0 60 0 - 6.6-70.4 QB GLU 99 - H GLU 425 far 0 87 0 - 8.1-56.1 HB2 GLN 101 - H GLU 425 far 0 99 0 - 8.2-66.3 HB3 PRO 97 - H GLU 125 far 0 60 0 - 8.4-20.5 HG3 GLN 101 - H GLU 425 far 0 97 0 - 9.2-68.8 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 10 assignments used, quality = 0.87: HB3 GLU 125 + H GLU 125 OK 87 99 100 88 2.2-3.4 3.8=72, 2.5/1332=32...(4) HB3 GLU 125 - H GLU 425 far 2 99 3 - 4.7-80.5 HG LEU 122 - H GLU 125 far 0 99 0 - 5.2-9.3 HB3 ARG 103 - H GLU 425 far 0 97 0 - 5.3-73.4 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.2-16.7 HG LEU 118 - H GLU 125 far 0 99 0 - 6.5-15.3 HG LEU 122 - H GLU 425 far 0 99 0 - 6.7-74.4 HB2 LEU 93 - H GLU 425 far 0 100 0 - 7.3-61.4 HB3 GLN 101 - H GLU 425 far 0 76 0 - 8.6-66.9 HG LEU 118 - H GLU 425 far 0 99 0 - 9.5-69.7 Violated in 1 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.1-4.6 4.3=100 QG ARG 124 - H GLU 425 far 2 100 3 - 4.6-62.4 QB GLN 91 - H GLU 425 far 0 100 0 - 8.5-40.7 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 10 assignments used, quality = 0.70: HB3 ARG 124 + H GLU 125 OK 70 71 100 99 2.1-4.4 4.3=95, 3.0/605=80, 4.0/589=53 HG2 ARG 123 - H GLU 125 poor 20 100 20 - 4.2-8.8 HB2 LEU 122 - H GLU 125 far 7 73 10 - 4.9-9.3 HG2 ARG 103 - H GLU 125 far 2 98 3 - 5.4-18.6 HB2 LEU 122 - H GLU 425 far 2 73 3 - 5.3-74.3 HG2 ARG 103 - H GLU 425 far 0 98 0 - 5.7-75.2 HB3 ARG 124 - H GLU 425 far 0 71 0 - 5.8-80.1 HG2 ARG 123 - H GLU 425 far 0 100 0 - 6.6-74.9 HB ILE 100 - H GLU 125 far 0 98 0 - 8.5-16.1 HG2 GLN 91 - H GLU 425 far 0 93 0 - 9.3-58.0 Violated in 8 structures by 0.03 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 2 out of 10 assignments used, quality = 0.79: HG LEU 122 + H ARG 124 OK 58 99 65 90 3.3-6.7 2.1/3079=76, 3989/591=38...(5) HB3 GLU 125 + H ARG 124 OK 49 99 98 51 3.5-5.2 1334/589=51 HB3 ARG 103 - H ARG 124 far 2 97 3 - 3.8-15.2 HB3 ARG 103 - H ARG 424 far 2 97 3 - 4.1-75.4 HB3 GLU 125 - H ARG 424 far 0 99 0 - 5.3-81.1 HG LEU 122 - H ARG 424 far 0 99 0 - 6.1-76.4 HB2 LEU 93 - H ARG 424 far 0 100 0 - 6.3-63.4 HG LEU 118 - H ARG 124 far 0 99 0 - 6.8-12.0 HG LEU 118 - H ARG 424 far 0 99 0 - 8.0-71.7 HB3 GLN 101 - H ARG 424 far 0 76 0 - 9.0-68.9 Violated in 14 structures by 0.13 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.97: HB3 ARG 124 + H ARG 124 OK 93 96 100 97 2.1-3.8 4.0=67, 2.5/1339=53...(9) HG2 ARG 123 + H ARG 124 OK 62 97 90 71 2.5-5.0 4034/3.6=46, 4044/591=39...(5) HG2 ARG 103 - H ARG 124 far 2 78 3 - 4.6-15.8 HG2 ARG 103 - H ARG 424 far 2 78 3 - 4.9-77.3 HB ILE 100 - H ARG 124 far 0 100 0 - 5.8-13.7 HG2 ARG 123 - H ARG 424 far 0 97 0 - 6.0-76.9 HB3 ARG 124 - H ARG 424 far 0 96 0 - 6.1-78.1 QB ARG 48 - H ARG 424 far 0 63 0 - 9.3-38.1 Violated in 3 structures by 0.01 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.79: QG ARG 124 + H ARG 124 OK 79 81 100 99 2.3-4.1 4.4=74, 573/3.0=57...(7) QG ARG 124 - H ARG 424 far 0 81 0 - 6.5-58.8 QB GLN 91 - H ARG 424 far 0 90 0 - 8.7-42.3 HB3 ARG 108 - H ARG 124 far 0 98 0 - 9.4-20.5 Violated in 6 structures by 0.02 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 122 + H ARG 124 OK 95 98 98 100 1.9-6.1 3079=95, 3992/591=64...(6) QD1 LEU 122 + H ARG 124 OK 89 99 90 100 3.7-6.8 2.1/3079=99, 5.0/609=63...(5) QD1 ILE 100 + H ARG 124 OK 28 100 38 75 4.3-12.0 3484/3.6=57, 4039/4.0=24...(5) QD2 LEU 122 - H ARG 424 far 10 98 10 - 4.7-47.5 QD1 LEU 122 - H ARG 424 far 7 99 8 - 3.3-45.3 QQG VAL 104 - H ARG 424 far 5 100 5 - 4.9-25.8 QQG VAL 104 - H ARG 124 far 2 100 3 - 6.3-11.4 QG2 ILE 100 - H ARG 124 far 2 76 3 - 4.9-12.0 QG2 ILE 100 - H ARG 424 far 2 76 3 - 6.5-42.4 QD1 ILE 100 - H ARG 424 far 0 100 0 - 6.7-45.4 Violated in 1 structures by 0.04 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 4.0-5.5 1789/315=74, 2.1/283=58...(13) Violated in 11 structures by 0.12 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.74: QD2 LEU 93 + HE21 GLN 105 OK 74 90 83 100 2.5-11.6 2.1/1224=83, 1231/1.7=66...(9) QD1 LEU 89 - HE21 GLN 105 far 7 100 8 - 4.4-15.4 QD2 LEU 93 - HE21 GLN 405 far 5 90 5 - 4.1-48.7 QD1 LEU 89 - HE21 GLN 405 far 2 100 3 - 6.0-47.5 Violated in 7 structures by 0.74 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 3 out of 17 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 44 OK 74 83 100 90 4.4-5.0 4.0/124=56, 1875/3.6=50...(5) HB3 GLU 53 + H GLU 54 OK 70 70 100 99 2.2-4.7 4.7=79, 3.0/721=75...(9) HB3 GLU 41 + H ARG 44 OK 63 83 95 80 4.6-5.9 3.0/128=67, 4.6/579=38 QB ARG 48 - H ARG 44 poor 20 99 20 - 4.8-8.0 HB3 GLU 53 - H GLU 354 far 9 70 13 - 4.4-85.5 QB ARG 48 - H ARG 344 far 2 99 3 - 3.6-58.0 HB2 LEU 62 - H GLU 354 far 1 55 3 - 5.6-83.3 HG3 ARG 123 - H GLU 54 far 0 55 0 - 6.1-17.7 HG3 ARG 123 - H GLU 354 far 0 55 0 - 6.4-75.6 QE MET 83 - H ARG 44 far 0 100 0 - 6.5-15.3 HB3 GLU 41 - H ARG 344 far 0 83 0 - 6.6-72.6 HB3 ARG 124 - H GLU 54 far 0 55 0 - 6.9-22.2 HB2 LEU 86 - H ARG 44 far 0 97 0 - 7.6-17.5 HB2 LEU 62 - H GLU 54 far 0 55 0 - 9.0-13.7 QE MET 83 - H ARG 344 far 0 100 0 - 9.4-45.7 QB ARG 48 - H GLU 354 far 0 80 0 - 9.8-52.8 HB2 LEU 45 - H ARG 344 far 0 83 0 - 9.9-77.2 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 19 assignments used, quality = 0.78: QG GLU 54 + H GLU 54 OK 78 82 100 95 1.7-4.0 4.4=69, 101/2.9=66...(6) HG2 PRO 97 - H GLU 54 poor 16 63 25 - 2.4-10.3 QG GLU 54 - H GLU 354 far 8 82 10 - 3.0-65.9 HG2 PRO 97 - H GLU 354 far 6 63 10 - 4.6-81.3 HG2 PRO 40 - H ARG 44 far 2 100 3 - 3.4-8.5 HB2 GLN 64 - H GLU 354 far 0 65 0 - 5.7-78.7 HB VAL 119 - H GLU 354 far 0 81 0 - 6.7-78.6 HG2 PRO 40 - H ARG 344 far 0 100 0 - 6.8-72.7 HG2 PRO 58 - H GLU 354 far 0 81 0 - 8.2-80.4 HB VAL 119 - H GLU 54 far 0 81 0 - 8.3-15.9 HB2 PRO 38 - H GLU 54 far 0 82 0 - 8.4-33.5 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.5-11.2 HB2 GLN 64 - H ARG 344 far 0 87 0 - 8.8-71.6 HB2 GLN 64 - H ARG 44 far 0 87 0 - 8.9-16.2 HG2 PRO 40 - H GLU 54 far 0 82 0 - 9.2-29.9 HB2 GLN 64 - H GLU 54 far 0 65 0 - 9.3-14.7 HB2 PRO 38 - H ARG 44 far 0 100 0 - 9.4-12.2 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.5-13.5 HG3 GLU 76 - H ARG 44 far 0 85 0 - 9.8-21.1 Violated in 7 structures by 0.01 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 7 assignments used, quality = 0.86: HH2 TRP 72 + HE ARG 48 OK 65 100 65 100 3.8-11.4 134=100, 1982/2.5=28...(5) QE PHE 47 + HE ARG 48 OK 61 71 95 90 2.9-6.5 ~1981=48, 1982/2.5=40...(5) HZ2 TRP 72 - HE ARG 48 far 11 60 18 - 4.2-13.3 H GLU 67 - HE ARG 348 far 0 99 0 - 8.3-72.2 H GLU 67 - HE ARG 48 far 0 99 0 - 9.1-16.4 HH2 TRP 72 - HE ARG 348 far 0 100 0 - 9.7-77.6 QE PHE 47 - HE ARG 348 far 0 71 0 - 9.8-56.6 Violated in 9 structures by 0.07 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 47 - HE ARG 48 poor 19 83 23 - 4.8-8.4 H LEU 86 - HE ARG 48 far 0 97 0 - 6.9-16.5 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 7.0-16.3 Violated in 20 structures by 1.78 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 48 - HE ARG 348 far 0 100 0 - 9.3-60.6 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 11 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 3.0=100 QB ALA 95 - HE ARG 48 far 9 90 10 - 5.3-10.4 HG LEU 45 - HE ARG 48 far 7 95 8 - 4.3-11.7 QB ALA 95 - HE ARG 348 far 2 90 3 - 5.5-45.6 QB ALA 43 - HE ARG 348 far 2 85 3 - 4.2-47.1 QG ARG 46 - HE ARG 348 far 2 85 3 - 4.3-58.9 QG ARG 46 - HE ARG 48 far 2 85 3 - 4.6-11.1 QB ALA 43 - HE ARG 48 far 0 85 0 - 6.2-10.3 HG LEU 45 - HE ARG 348 far 0 95 0 - 7.6-75.3 QG ARG 48 - HE ARG 348 far 0 97 0 - 9.0-61.1 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 11 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.3-4.3 4.0=100 HB2 LEU 86 - HE ARG 48 far 12 95 13 - 5.2-16.0 HB2 LEU 45 - HE ARG 48 far 8 78 10 - 5.9-13.9 HG LEU 86 - HE ARG 48 far 6 63 10 - 4.5-14.3 HB3 GLU 53 - HE ARG 348 far 0 95 0 - 6.2-73.3 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 7.2-16.4 HB2 LEU 45 - HE ARG 348 far 0 78 0 - 7.7-76.3 QB ARG 48 - HE ARG 348 far 0 100 0 - 7.7-61.4 QE MET 83 - HE ARG 48 far 0 100 0 - 7.8-15.9 QB LEU 84 - HE ARG 48 far 0 78 0 - 8.8-15.7 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 9.1-67.8 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 5 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 1.9-5.7 1173/2.5=96, 6.3=59...(5) HD2 PRO 126 - HE ARG 348 far 2 97 3 - 6.6-53.8 QA GLY 128 - HE ARG 348 far 0 100 0 - 7.6-31.7 HA ARG 48 - HE ARG 348 far 0 100 0 - 7.9-79.6 HD2 PRO 40 - HE ARG 48 far 0 96 0 - 9.3-17.3 Violated in 1 structures by 0.03 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 5 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 38 - HA PRO 338 far 0 100 0 - 6.6-83.5 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 8.2-9.4 QG GLU 54 - HA PRO 38 far 0 100 0 - 9.2-32.4 HG2 PRO 40 - HA PRO 338 far 0 100 0 - 9.6-79.3 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 7 assignments used, quality = 0.82: * QG PRO 38 + HA PRO 38 OK 82 100 100 82 3.5-3.5 3.5=70, 1522/4.8=22, 645/3.6=20 QG PRO 38 - HA PRO 338 far 0 100 0 - 6.6-61.3 HG3 GLN 101 - HA PRO 38 far 0 99 0 - 6.9-35.2 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 7.1-10.1 HB2 GLU 41 - HA PRO 338 far 0 99 0 - 7.1-78.7 HB3 PRO 97 - HA PRO 38 far 0 97 0 - 8.1-34.5 HB2 GLN 101 - HA PRO 38 far 0 97 0 - 8.7-34.1 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 2 assignments used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 QD PRO 38 - HA PRO 338 far 0 100 0 - 8.2-60.9 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 3 assignments used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HA ALA 95 - HB2 PRO 38 far 0 73 0 - 4.8-29.0 HA PRO 38 - HB2 PRO 338 far 0 100 0 - 6.6-83.5 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 9 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLN 101 - HB2 PRO 38 far 0 99 0 - 4.6-36.0 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 6.3-11.1 HB3 PRO 97 - HB2 PRO 38 far 0 97 0 - 6.4-34.2 HB2 GLN 101 - HB2 PRO 38 far 0 97 0 - 6.5-34.9 HB2 GLU 41 - HB2 PRO 338 far 0 99 0 - 7.3-80.6 QG PRO 38 - HB2 PRO 338 far 0 100 0 - 7.7-63.0 QB GLU 54 - HB2 PRO 38 far 0 63 0 - 9.2-32.1 QB GLU 99 - HB2 PRO 38 far 0 100 0 - 9.4-35.4 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 QD PRO 38 - HB2 PRO 338 far 0 100 0 - 6.7-62.7 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 6 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 56 65 93 93 1.8-16.4 3.9/51=76, 2633/1631=47...(6) HA ARG 44 - HA PRO 40 poor 19 100 23 85 5.9-9.1 4.9/1631=62, 1842/51=32...(6) QB PRO 40 - HA PRO 340 far 5 100 5 - 4.8-55.3 HB3 TRP 72 - HA PRO 340 far 2 65 3 - 5.7-72.9 HA ARG 44 - HA PRO 340 far 0 100 0 - 8.7-72.4 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 7 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 40 - HA PRO 340 far 3 100 3 - 4.2-72.3 HB2 PRO 38 - HA PRO 40 far 3 100 3 - 7.0-8.9 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 7.3-21.8 QG GLU 54 - HA PRO 40 far 0 100 0 - 7.7-27.6 HB2 GLN 64 - HA PRO 40 far 0 90 0 - 8.9-18.2 HG2 PRO 97 - HA PRO 40 far 0 89 0 - 9.4-29.0 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 7 assignments used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 40 - HA PRO 340 far 3 100 3 - 4.2-72.9 HD2 PRO 97 - HA PRO 40 far 0 65 0 - 8.1-27.4 HA ARG 48 - HA PRO 40 far 0 97 0 - 9.0-13.9 HD3 PRO 98 - HA PRO 40 far 0 97 0 - 9.1-29.6 HA ARG 48 - HA PRO 340 far 0 97 0 - 9.4-72.7 HA GLU 54 - HA PRO 40 far 0 93 0 - 10.0-29.1 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 2 assignments used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 40 - HA PRO 340 far 5 100 5 - 6.0-72.6 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 2 assignments used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 40 - QB PRO 340 far 3 100 3 - 4.8-55.3 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 9 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG2 PRO 40 - QB PRO 340 far 3 100 3 - 1.9-53.4 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 4.8-20.9 QG GLU 54 - QB PRO 40 far 0 100 0 - 6.9-24.9 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.5-9.4 HB2 GLN 64 - QB PRO 40 far 0 90 0 - 8.5-16.5 HG2 PRO 97 - QB PRO 40 far 0 89 0 - 9.1-25.1 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.2-14.6 HB2 PRO 38 - QB PRO 340 far 0 100 0 - 9.4-60.5 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 8 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HD2 PRO 40 - QB PRO 340 far 3 100 3 - 2.5-54.0 HA ARG 48 - QB PRO 40 far 0 97 0 - 7.4-12.2 HA ARG 48 - QB PRO 340 far 0 97 0 - 7.6-54.1 HD2 PRO 97 - QB PRO 40 far 0 65 0 - 8.3-23.6 HD3 PRO 98 - QB PRO 40 far 0 97 0 - 9.0-26.1 HA GLU 54 - QB PRO 40 far 0 93 0 - 9.3-25.8 HA GLU 81 - QB PRO 40 far 0 96 0 - 9.7-25.2 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 2 assignments used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HD3 PRO 40 - QB PRO 340 far 5 100 5 - 4.0-53.8 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 8 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 5.7-9.3 HG LEU 68 - HA GLU 41 far 0 96 0 - 6.7-15.4 HB2 GLU 41 - HA GLU 341 far 0 100 0 - 7.2-74.1 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.4-10.0 HB3 PRO 38 - HA GLU 341 far 0 63 0 - 8.1-78.0 QG PRO 38 - HA GLU 341 far 0 99 0 - 9.1-58.6 HG LEU 68 - HA GLU 341 far 0 96 0 - 9.9-72.0 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 12 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.5-2.7 3.0=100 QE MET 83 - HA GLU 41 far 0 78 0 - 5.6-19.2 QB ARG 48 - HA GLU 341 far 0 95 0 - 6.2-56.1 HG LEU 86 - HA GLU 41 far 0 97 0 - 6.3-20.9 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.5-10.2 HB3 ARG 74 - HA GLU 41 far 0 100 0 - 7.6-23.9 QE MET 83 - HA GLU 341 far 0 78 0 - 8.0-44.2 HG LEU 87 - HA GLU 41 far 0 95 0 - 8.1-18.5 HB3 GLU 41 - HA GLU 341 far 0 100 0 - 8.7-75.2 HG2 ARG 78 - HA GLU 41 far 0 65 0 - 9.4-25.5 HB3 GLU 53 - HA GLU 41 far 0 100 0 - 9.7-26.1 HG LEU 87 - HA GLU 341 far 0 95 0 - 9.9-66.5 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 6.3-18.7 HG2 GLU 41 - HA GLU 341 far 0 100 0 - 9.2-72.4 Violated in 1 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 41 - HB2 GLU 341 far 0 100 0 - 7.2-74.1 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 8.9-19.5 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 11 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 - 6.2-21.0 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 7.5-22.4 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 8.1-11.8 QE MET 83 - HB2 GLU 341 far 0 78 0 - 8.1-44.4 QB ARG 48 - HB2 GLU 341 far 0 95 0 - 8.2-54.3 HB3 GLU 41 - HB2 GLU 341 far 0 100 0 - 8.8-76.0 HB3 ARG 74 - HB2 GLU 41 far 0 100 0 - 8.9-25.5 HG2 ARG 78 - HB2 GLU 41 far 0 65 0 - 9.5-27.8 HB3 GLU 53 - HB2 GLU 41 far 0 100 0 - 9.7-28.7 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 9.9-20.4 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 3 assignments used, quality = 0.75: * HG2 GLU 41 + HB2 GLU 41 OK 75 100 100 75 2.2-2.7 3.0=64, 734/736=30 HG2 GLU 41 - HB2 GLU 341 far 0 100 0 - 8.1-74.5 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 8.2-20.4 Violated in 1 structures by 0.01 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 SER 79 - HB3 ARG 74 far 2 70 3 - 3.8-11.6 HA SER 79 - HB3 ARG 74 far 0 70 0 - 6.0-9.6 HA PRO 109 - HB3 ARG 74 far 0 92 0 - 7.3-45.2 HA GLU 41 - HB3 ARG 74 far 0 93 0 - 7.6-23.9 HA GLU 41 - HB3 GLU 341 far 0 100 0 - 8.7-75.2 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 9.0-19.0 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 10 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 - 4.4-9.5 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 6.3-10.3 HB3 PRO 38 - HB3 GLU 341 far 0 63 0 - 7.4-78.8 QG PRO 38 - HB3 GLU 341 far 0 99 0 - 8.6-59.3 HB2 GLU 41 - HB3 GLU 341 far 0 100 0 - 8.8-76.0 HB2 GLU 41 - HB3 ARG 74 far 0 93 0 - 8.9-25.5 HG LEU 68 - HB3 GLU 341 far 0 96 0 - 9.1-69.8 HG LEU 68 - HB3 GLU 41 far 0 96 0 - 9.1-17.3 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 10.0-22.3 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 6 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 41 - HB3 ARG 74 far 0 93 0 - 6.2-25.1 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 8.2-20.1 QB GLN 107 - HB3 ARG 74 far 0 78 0 - 8.3-37.1 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 9.5-13.8 HG2 GLU 41 - HB3 GLU 341 far 0 100 0 - 9.8-73.8 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): 2 out of 5 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 OK 64 96 100 66 3.6-3.9 33=36, 698/3.0=32...(7) QB ALA 42 - HA ALA 342 far 0 100 0 - 8.9-47.3 QB ALA 42 - HA ALA 343 far 0 96 0 - 9.4-46.4 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 2 out of 16 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 43 + QB ALA 42 OK 56 96 98 60 3.6-3.9 32=31, 3.0/698=27...(7) HA2 GLY 39 - QB ALA 42 far 10 100 10 - 3.1-5.8 HA LEU 96 - QB ALA 402 far 2 64 3 - 3.9-47.0 HA GLU 114 - QB ALA 402 far 0 35 0 - 7.2-48.7 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.2-11.9 HA2 GLY 39 - QB ALA 342 far 0 100 0 - 7.3-45.0 HA GLU 90 - QB ALA 102 far 0 45 0 - 7.6-14.3 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.8-9.9 HA GLU 85 - QB ALA 102 far 0 57 0 - 7.9-17.7 HA GLU 90 - QB ALA 402 far 0 45 0 - 7.9-40.1 HA LEU 96 - QB ALA 42 far 0 99 0 - 8.0-21.1 HA ALA 42 - QB ALA 342 far 0 100 0 - 8.9-47.3 HA ALA 43 - QB ALA 342 far 0 96 0 - 9.4-46.4 HA LEU 68 - QB ALA 342 far 0 99 0 - 9.5-43.2 HA GLU 114 - QB ALA 102 far 0 35 0 - 9.9-17.4 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 15 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 37 94 65 60 2.0-6.6 2.1/1948=38, 3.0/1583=18...(6) QB ALA 95 - HA ALA 43 far 2 100 3 - 3.9-14.0 HG LEU 45 - HA ALA 43 far 2 99 3 - 3.4-7.5 QG ARG 48 - HA ALA 343 far 2 98 3 - 3.7-56.9 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.6-5.0 QB ALA 43 - HA ALA 342 far 0 96 0 - 6.0-47.4 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.0-12.5 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.5-9.5 QB ALA 43 - HA ALA 343 far 0 100 0 - 6.6-46.7 QG ARG 48 - HA ALA 342 far 0 92 0 - 7.2-53.8 QB ALA 95 - HA ALA 42 far 0 95 0 - 7.3-17.1 QG ARG 66 - HA ALA 43 far 0 87 0 - 8.3-13.9 QG ARG 74 - HA ALA 43 far 0 76 0 - 9.0-14.9 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 far 12 83 15 - 2.5-7.4 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.6-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.6-7.5 HA ALA 42 - QB ALA 343 far 0 96 0 - 6.0-47.4 HA ALA 43 - QB ALA 343 far 0 100 0 - 6.6-46.7 HA2 GLY 39 - QB ALA 343 far 0 92 0 - 7.0-43.7 HA LEU 96 - QB ALA 43 far 0 85 0 - 8.6-17.8 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.2-3.0 3.0=91, 884/883=38...(12) QB ALA 115 - HB2 LEU 62 far 2 91 3 - 4.3-21.3 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 6.1-46.7 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 6.4-77.2 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 8.8-14.1 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 13 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-2.7 3.0=100 QG ARG 66 - HB2 LEU 62 poor 15 73 38 53 2.3-6.2 ~8302=22, ~8209=9...(10) QG ARG 48 - HB2 LEU 45 far 7 100 8 - 4.5-10.8 QG ARG 48 - HB2 LEU 345 far 0 100 0 - 5.1-56.8 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.2-6.4 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 6.3-9.6 QB ALA 43 - HB2 LEU 345 far 0 99 0 - 6.6-48.7 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 6.7-47.3 QB ALA 95 - HB2 LEU 45 far 0 100 0 - 7.3-13.9 HG2 LYS 80 - HB2 LEU 62 far 0 99 0 - 7.5-21.8 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 8.7-50.9 QG ARG 74 - HB2 LEU 62 far 0 60 0 - 9.1-18.1 QG ARG 66 - HB2 LEU 45 far 0 73 0 - 9.1-15.7 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 3 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 poor 15 65 48 49 3.4-9.9 ~1958=10, ~1954=10...(9) QB ARG 48 - HB3 LEU 345 far 0 65 0 - 7.3-58.7 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 8 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 poor 20 100 20 - 4.0-10.8 QG ARG 48 - HB3 LEU 345 far 0 100 0 - 5.7-57.5 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.2-7.6 QB ALA 43 - HB3 LEU 345 far 0 99 0 - 7.2-49.8 QB ALA 95 - HB3 LEU 45 far 0 100 0 - 8.3-12.9 QG ARG 66 - HB3 LEU 45 far 0 73 0 - 9.0-16.7 QB ALA 95 - HB3 LEU 345 far 0 100 0 - 9.9-42.4 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 20 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 359 far 3 56 5 - 3.7-79.6 HB3 GLU 113 - HA GLN 59 far 3 56 5 - 4.3-28.8 HB2 LEU 93 - HA GLN 359 far 1 56 3 - 4.7-74.3 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 6.0-74.5 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 6.3-25.2 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 6.4-75.4 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 6.8-11.1 HB3 GLU 113 - HA ARG 346 far 0 99 0 - 7.2-67.3 HG LEU 118 - HA GLN 59 far 0 53 0 - 7.6-23.7 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 7.7-79.7 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 7.9-15.8 HG LEU 118 - HA GLN 359 far 0 53 0 - 7.9-75.8 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 8.5-13.5 QB ARG 46 - HA ARG 346 far 0 100 0 - 8.7-60.9 HB3 ARG 103 - HA GLN 359 far 0 55 0 - 8.9-76.2 HB2 LEU 65 - HA ARG 346 far 0 78 0 - 9.2-71.1 HB3 GLN 101 - HA GLN 59 far 0 33 0 - 9.7-17.8 HB3 GLU 81 - HA GLN 59 far 0 48 0 - 9.7-21.5 HB2 LEU 93 - HA ARG 46 far 0 99 0 - 9.8-18.9 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 8 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 5 60 8 - 4.4-8.1 QG ARG 48 - HA ARG 346 far 2 60 3 - 3.9-60.0 QG ARG 48 - HA GLN 59 far 0 28 0 - 7.9-18.2 QG ARG 48 - HA GLN 359 far 0 28 0 - 8.6-49.1 QG ARG 46 - HA ARG 346 far 0 100 0 - 9.6-61.7 HG2 LYS 80 - HA ARG 346 far 0 71 0 - 9.9-82.9 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 10 assignments used, quality = 0.99: * QD ARG 46 + HA ARG 46 OK 99 100 100 99 1.7-4.0 4.4=89, 1962/2.9=57...(6) HB2 PHE 47 - HA ARG 46 poor 17 85 20 - 4.6-6.3 HB2 PHE 50 - HA GLN 59 far 1 57 3 - 2.0-14.0 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.6-10.8 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 6.7-71.5 HB2 PHE 50 - HA ARG 346 far 0 100 0 - 7.6-76.0 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 8.2-14.7 HB2 PHE 47 - HA ARG 346 far 0 85 0 - 8.4-77.3 QD ARG 103 - HA GLN 359 far 0 53 0 - 9.1-55.2 HA LEU 73 - HA ARG 346 far 0 85 0 - 9.7-81.4 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 22 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 poor 16 29 80 71 2.4-6.5 3548/3.0=26, 3549/3.0=16...(13) QA GLY 121 - HB3 ARG 403 far 2 61 3 - 4.1-57.0 HA GLN 105 - HB3 ARG 403 far 1 59 3 - 4.6-74.6 HA ILE 100 - HB3 ARG 403 far 1 29 3 - 4.2-80.0 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 4.9-20.2 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 4.9-7.3 HA GLN 91 - QB ARG 46 far 0 97 0 - 5.5-11.6 QA GLY 106 - HB3 ARG 403 far 0 30 0 - 5.7-58.2 HA GLN 71 - QB ARG 46 far 0 100 0 - 6.1-14.5 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.6-12.0 HA PHE 92 - QB ARG 46 far 0 96 0 - 6.6-13.4 HA GLN 91 - QB ARG 346 far 0 97 0 - 6.7-55.6 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.0-8.5 QA GLY 127 - HB3 ARG 403 far 0 54 0 - 7.2-53.0 HA PRO 112 - HB3 ARG 103 far 0 62 0 - 8.4-15.4 HA ARG 46 - QB ARG 346 far 0 100 0 - 8.7-60.9 HA GLN 59 - HB3 ARG 403 far 0 37 0 - 8.9-76.2 HA PHE 92 - QB ARG 346 far 0 96 0 - 9.3-51.5 QA GLY 127 - QB ARG 346 far 0 95 0 - 9.5-19.4 HA GLN 71 - QB ARG 346 far 0 100 0 - 9.7-58.8 HD2 PRO 75 - QB ARG 46 far 0 85 0 - 9.7-15.1 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 7 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.0 2.1=100 QG ARG 48 - QB ARG 346 far 3 60 5 - 1.7-42.1 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.1-7.5 QG ARG 46 - QB ARG 346 far 0 100 0 - 7.7-42.3 HG2 LYS 80 - HB3 ARG 103 far 0 37 0 - 9.1-30.5 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 3 out of 14 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.5 2.3=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 99 2.0-3.3 3.4=99 HB2 PHE 47 + QB ARG 46 OK 47 85 83 67 3.2-5.2 4.1/677=33, ~662=17...(8) QD ARG 103 - HB3 ARG 403 far 1 57 3 - 3.5-60.0 HB2 PHE 47 - QB ARG 346 far 0 85 0 - 5.2-57.5 HB2 PHE 50 - QB ARG 346 far 0 100 0 - 5.3-56.3 HD3 PRO 97 - HB3 ARG 403 far 0 47 0 - 5.8-76.4 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 6.1-9.4 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 6.8-10.1 HA LEU 73 - QB ARG 46 far 0 85 0 - 8.7-15.7 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.8-13.6 QD ARG 46 - QB ARG 346 far 0 100 0 - 9.1-40.7 HD3 PRO 97 - QB ARG 46 far 0 87 0 - 9.2-18.6 HD2 ARG 108 - HB3 ARG 403 far 0 49 0 - 9.6-72.6 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): 3 out of 6 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PHE 50 + HA PHE 47 OK 79 93 90 95 3.3-9.8 2013/2486=67...(7) QD ARG 46 + HA PHE 47 OK 77 85 100 90 2.5-6.5 ~677=65, 5.3/658=51...(5) HB2 PHE 50 - HA PHE 347 far 0 93 0 - 7.0-79.0 QD ARG 46 - HA PHE 347 far 0 85 0 - 7.2-56.9 HB2 PHE 47 - HA PHE 347 far 0 100 0 - 8.1-80.4 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 66 - HA PHE 47 far 2 100 3 - 3.8-17.6 HB3 PHE 47 - HA PHE 347 far 0 100 0 - 7.2-80.7 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 8.4-15.3 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 2 assignments used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 47 - HB2 PHE 347 far 0 100 0 - 8.1-80.4 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 6 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 2 100 3 - 4.6-16.7 HB3 PHE 47 - HB2 PHE 347 far 0 100 0 - 7.1-78.5 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 8.0-13.1 HD3 ARG 66 - HB2 PHE 347 far 0 100 0 - 8.4-69.5 HB3 PHE 92 - HB2 PHE 347 far 0 90 0 - 8.8-72.2 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 5 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 6.7-75.9 HA PHE 47 - HB3 PHE 347 far 0 100 0 - 7.2-80.7 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 8.1-12.4 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 8.4-15.3 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 13 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 16 93 25 68 4.2-8.0 2013/2496=30, 297/2.4=27...(6) QD ARG 46 - HB3 PHE 47 far 15 85 18 - 2.7-7.0 HB2 PHE 50 - HB3 PHE 92 far 6 57 10 - 4.7-9.2 HB2 PHE 50 - HB3 PHE 347 far 2 93 3 - 5.0-77.2 HD2 ARG 108 - HB3 PHE 92 far 2 66 3 - 3.2-28.4 QD ARG 46 - HB3 PHE 347 far 0 85 0 - 6.6-55.4 HB2 PHE 47 - HB3 PHE 347 far 0 100 0 - 7.1-78.5 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 8.0-13.1 QD ARG 103 - HB3 PHE 92 far 0 33 0 - 8.5-15.4 HB2 PHE 47 - HB3 PHE 392 far 0 67 0 - 8.8-72.2 HD2 ARG 108 - HB3 PHE 392 far 0 66 0 - 9.0-76.4 QD ARG 103 - HB3 PHE 392 far 0 33 0 - 9.3-49.7 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 6 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 CYS 49 - HA CYS 349 far 5 100 5 - 1.8-82.8 HD2 ARG 66 - HA CYS 49 far 0 99 0 - 8.1-17.9 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 9.1-12.5 HD2 ARG 66 - HA CYS 349 far 0 99 0 - 9.4-75.9 HE2 LYS 80 - HA CYS 349 far 0 100 0 - 9.6-85.9 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 4 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 CYS 49 - HA CYS 349 far 3 100 3 - 2.7-84.1 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.6-7.9 HB3 HIS 51 - HA CYS 349 far 0 98 0 - 6.2-81.1 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.4-3.0 2.9=100 HA CYS 49 - HB2 CYS 349 far 5 100 5 - 1.8-82.8 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 4 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 CYS 349 far 3 100 3 - 4.4-84.3 HB3 HIS 51 - HB2 CYS 349 far 0 98 0 - 6.0-79.0 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 6.6-9.5 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 2 assignments used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.6-3.0 2.9=100 HA CYS 49 - HB3 CYS 349 far 3 100 3 - 2.7-84.1 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 11 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 47 - HA PHE 50 far 9 93 10 - 4.5-9.0 QD ARG 103 - HA GLU 99 poor 6 74 40 21 2.0-7.7 1963/3.6=10, 1963/2031=6...(5) QD ARG 103 - HA GLU 399 far 6 74 8 - 3.4-60.4 HB2 PHE 47 - HA PHE 350 far 5 93 5 - 4.7-79.9 QD ARG 46 - HA PHE 50 far 2 100 3 - 5.4-11.5 HD3 PRO 97 - HA GLU 399 far 1 58 3 - 4.3-77.5 HB2 PHE 50 - HA PHE 350 far 0 100 0 - 5.8-83.0 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.6-8.4 QD ARG 46 - HA PHE 350 far 0 100 0 - 7.3-55.7 HD3 PRO 97 - HA PHE 50 far 0 76 0 - 9.3-12.9 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 5 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 6.6-11.7 HB3 PHE 50 - HA PHE 350 far 0 100 0 - 7.2-84.1 HD3 ARG 44 - HA PHE 50 far 0 99 0 - 8.1-14.7 HD3 ARG 44 - HA PHE 350 far 0 99 0 - 9.1-75.3 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 2 81 3 - 4.8-10.0 HA PHE 50 - HB2 PHE 350 far 0 100 0 - 5.8-83.0 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 4 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 - 5.7-9.7 HB3 PHE 50 - HB2 PHE 350 far 0 100 0 - 7.0-82.2 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 8.5-12.6 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 4 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 2 81 3 - 4.5-9.3 HA PHE 50 - HB3 PHE 350 far 0 100 0 - 7.2-84.1 HA PRO 98 - HB3 PHE 50 far 0 83 0 - 8.9-17.1 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 7 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 poor 19 93 43 48 2.6-8.2 2484/2009=14...(6) QD ARG 46 - HB3 PHE 50 far 2 100 3 - 4.7-11.5 HB2 PHE 47 - HB3 PHE 350 far 2 93 3 - 4.2-79.0 HD3 PRO 97 - HB3 PHE 50 far 0 76 0 - 6.9-13.6 HB2 PHE 50 - HB3 PHE 350 far 0 100 0 - 7.0-82.2 QD ARG 46 - HB3 PHE 350 far 0 100 0 - 7.1-54.8 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 HIS 51 - HA HIS 351 far 5 100 5 - 6.1-85.4 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HA HIS 51 - HB2 HIS 351 far 0 100 0 - 6.1-85.4 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 10 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 ASP 120 - HA GLU 414 far 0 50 0 - 5.7-76.2 QB TYR 52 - HA TYR 352 far 0 100 0 - 6.3-63.5 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 6.3-18.2 QB TYR 52 - HA GLN 64 far 0 71 0 - 8.2-12.5 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.3-11.2 QB TYR 52 - HA GLU 414 far 0 69 0 - 8.9-55.6 HD3 ARG 78 - HA GLU 114 far 0 61 0 - 9.2-41.2 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 9.5-73.1 HB3 TRP 72 - HA GLN 64 far 0 50 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 58 - QB TYR 52 far 5 97 5 - 1.5-7.7 HD2 PRO 58 - QB TYR 352 far 0 97 0 - 5.9-58.0 HA TYR 52 - QB TYR 352 far 0 100 0 - 6.3-63.5 HA GLN 64 - QB TYR 52 far 0 85 0 - 8.2-12.5 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.3-12.6 HA GLU 114 - QB TYR 352 far 0 93 0 - 8.9-55.6 HA ALA 63 - QB TYR 352 far 0 100 0 - 9.0-61.8 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 30 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 53 - HA GLU 353 far 3 100 3 - 4.2-88.8 HB VAL 104 - HA ALA 117 far 2 96 3 - 4.6-15.9 HB3 PRO 98 - HA GLU 353 far 2 92 3 - 4.8-80.8 HB3 GLN 101 - HA GLU 353 far 2 76 3 - 3.8-81.5 HB2 ARG 103 - HA ALA 117 far 2 75 3 - 4.4-14.5 HG LEU 93 - HA ALA 417 far 2 72 3 - 4.2-71.1 HB3 GLN 101 - HA ALA 417 far 0 72 0 - 6.4-73.8 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 6.6-8.5 QB ARG 123 - HA GLU 353 far 0 100 0 - 6.7-53.4 HB2 PRO 109 - HA ALA 417 far 0 85 0 - 6.9-74.6 HB VAL 104 - HA ALA 417 far 0 96 0 - 7.1-76.1 QB ARG 123 - HA ALA 417 far 0 99 0 - 7.4-57.9 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 7.5-79.9 HB2 LEU 65 - HA GLU 353 far 0 65 0 - 7.5-81.3 HB3 PRO 98 - HA ALA 117 far 0 89 0 - 7.6-23.8 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.9-10.5 QB ARG 123 - HA GLU 53 far 0 100 0 - 7.9-16.6 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 8.0-16.5 HB2 LEU 65 - HA GLU 53 far 0 65 0 - 8.3-14.8 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 8.7-14.6 HG LEU 93 - HA GLU 353 far 0 76 0 - 8.7-83.3 HB3 GLN 101 - HA ALA 117 far 0 72 0 - 8.8-19.0 HG LEU 93 - HA ALA 117 far 0 72 0 - 8.9-19.0 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 9.0-18.8 HB2 LEU 65 - HA ALA 117 far 0 62 0 - 9.1-22.5 HB VAL 104 - HA GLU 353 far 0 99 0 - 9.3-79.7 HB VAL 104 - HA GLU 53 far 0 99 0 - 9.8-16.3 HB2 ARG 103 - HA GLU 353 far 0 78 0 - 9.9-76.4 HB3 PRO 98 - HA ALA 417 far 0 89 0 - 9.9-78.0 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 12 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.3 3.3=100 QG GLU 53 - HA GLU 353 far 5 100 5 - 2.3-66.7 HB2 LEU 118 - HA ALA 417 far 1 54 3 - 4.3-77.7 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 5.2-10.9 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.2-6.5 HB3 GLN 64 - HA GLU 353 far 0 97 0 - 7.8-81.8 QG GLU 90 - HA ALA 417 far 0 94 0 - 8.2-44.4 HB3 GLN 64 - HA GLU 53 far 0 97 0 - 8.3-13.3 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 8.4-22.6 HB2 GLU 60 - HA GLU 353 far 0 71 0 - 8.5-83.9 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 8.6-76.8 QG GLU 90 - HA GLU 353 far 0 97 0 - 8.7-56.0 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 9 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 98 100 100 98 2.2-3.3 3.3=90, 3.0/801=38...(9) HA THR 56 + QG GLU 53 OK 30 83 38 97 3.5-6.6 3.2/2078=37, 3.0/814=36...(21) HA GLU 53 - QG GLU 353 far 5 100 5 - 2.3-66.7 HA2 GLY 57 - QG GLU 53 far 2 71 3 - 4.6-8.4 HA GLU 60 - QG GLU 53 far 0 97 0 - 5.4-10.3 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 5.5-61.8 HA THR 56 - QG GLU 353 far 0 83 0 - 5.7-64.7 HA GLU 60 - QG GLU 353 far 0 97 0 - 6.4-63.7 HA3 GLY 39 - QG GLU 53 far 0 78 0 - 6.4-25.8 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 53 - QG GLU 353 far 3 100 3 - 3.7-68.2 HB3 GLN 101 - QG GLU 353 far 0 76 0 - 6.4-61.1 HG LEU 93 - QG GLU 353 far 0 76 0 - 6.7-62.7 HB3 PRO 98 - QG GLU 353 far 0 92 0 - 6.9-60.4 HB2 LEU 65 - QG GLU 353 far 0 65 0 - 7.0-63.0 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 7.6-13.3 QB ARG 123 - QG GLU 353 far 0 100 0 - 7.7-36.2 QB ARG 123 - QG GLU 53 far 0 100 0 - 8.3-15.1 HB VAL 104 - QG GLU 353 far 0 99 0 - 8.5-59.5 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 14 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 PRO 97 - HA GLU 354 far 13 89 15 - 1.9-83.7 QB GLU 54 - HA GLU 354 far 5 100 5 - 4.1-66.2 HB3 PRO 98 - HA GLU 354 far 5 60 8 - 3.5-83.8 HB3 PRO 97 - HA GLU 54 lone 4 89 25 18 2.6-11.7 232/2183=7, 2.3/101=6...(4) QB GLU 99 - HA GLU 54 far 0 63 0 - 5.1-13.0 QB GLU 99 - HA GLU 354 far 0 63 0 - 5.2-59.1 HB2 ARG 103 - HA GLU 354 far 0 78 0 - 6.5-79.4 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.1-10.3 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 7.3-85.4 HG LEU 93 - HA GLU 354 far 0 81 0 - 7.3-79.9 QG PRO 38 - HA GLU 54 far 0 63 0 - 7.7-31.7 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 8.1-17.0 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 8.5-17.9 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 10 assignments used, quality = 0.96: * QG GLU 54 + HA GLU 54 OK 96 100 100 96 2.1-3.3 2188=81, 1344/2.9=38...(7) HG2 PRO 97 - HA GLU 54 poor 11 83 30 42 2.0-10.3 243/2184=18, 231/2183=18...(6) HG2 PRO 97 - HA GLU 354 far 8 83 10 - 3.2-82.8 QG GLU 54 - HA GLU 354 far 5 100 5 - 2.2-65.3 HB VAL 119 - HA GLU 354 far 0 99 0 - 4.8-80.1 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.9-9.0 HB VAL 119 - HA GLU 54 far 0 99 0 - 6.7-14.6 HB2 GLN 64 - HA GLU 354 far 0 85 0 - 7.7-76.3 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 9.4-81.9 HB2 PRO 38 - HA GLU 54 far 0 100 0 - 9.9-35.5 Violated in 8 structures by 0.04 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.3 2.5=100 HD2 PRO 97 - QB GLU 354 far 14 95 15 - 2.0-64.1 HD3 PRO 98 - QB GLU 354 far 12 100 13 - 1.9-64.4 HD2 PRO 97 - QB GLU 54 far 9 95 10 - 4.1-9.5 HA GLU 54 - QB GLU 354 far 8 100 8 - 4.1-66.2 HD2 PRO 126 - QB GLU 54 far 2 98 3 - 4.7-23.2 HD3 PRO 58 - QB GLU 54 far 2 90 3 - 4.4-8.3 HD3 PRO 98 - QB GLU 54 lone 1 100 23 2 3.1-13.7 QA GLY 128 - QB GLU 54 far 0 99 0 - 5.7-22.8 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 7.0-64.6 QA GLY 128 - QB GLU 354 far 0 99 0 - 7.9-32.8 HD2 PRO 40 - QB GLU 54 far 0 93 0 - 9.5-30.1 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 11 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 poor 17 83 20 - 2.8-9.7 QG GLU 54 - QB GLU 354 far 5 100 5 - 1.9-47.4 HG2 PRO 97 - QB GLU 354 far 4 83 5 - 1.8-64.1 HB VAL 119 - QB GLU 354 far 2 99 3 - 3.9-61.6 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 5.5-10.1 HB2 GLN 64 - QB GLU 354 far 0 85 0 - 5.7-57.1 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 6.5-63.3 HB VAL 119 - QB GLU 54 far 0 99 0 - 7.2-14.3 HB2 GLN 64 - QB GLU 54 far 0 85 0 - 7.9-15.1 HB2 PRO 38 - QB GLU 54 far 0 100 0 - 9.2-32.1 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 4 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 102 - HA ALA 355 far 2 95 3 - 3.5-52.7 QB ALA 55 - HA ALA 355 far 0 100 0 - 4.4-58.2 QB ALA 115 - HA ALA 55 far 0 63 0 - 9.1-17.1 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 3 out of 6 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 56 + QB ALA 55 OK 46 68 95 71 3.7-4.2 3.0/1707=29, 3.6/826=21...(9) HB THR 56 + QB ALA 55 OK 37 97 58 67 3.2-5.3 2119/3.6=21, 112/2106=21...(7) HB THR 56 - QB ALA 355 far 2 97 3 - 2.7-56.7 HA THR 56 - QB ALA 355 far 2 68 3 - 4.0-58.6 HA ALA 55 - QB ALA 355 far 0 100 0 - 4.4-58.2 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 6 assignments used, quality = 0.95: * HB THR 56 + HA THR 56 OK 95 100 100 95 2.4-3.0 112=80, 2.1/111=38...(14) HA ALA 55 - HA THR 356 far 2 97 3 - 3.3-88.1 HA ALA 61 - HA THR 56 far 0 68 0 - 3.9-8.8 HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.8 HA ALA 61 - HA THR 356 far 0 68 0 - 5.5-82.7 HB THR 56 - HA THR 356 far 0 100 0 - 5.9-86.4 Violated in 20 structures by 0.34 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 1.9-3.2 3.2=86, 2.1/110=78...(18) QG2 THR 56 - HA THR 356 far 3 100 3 - 3.4-54.5 HG3 GLN 91 - HA THR 356 far 0 100 0 - 5.9-77.1 Violated in 8 structures by 0.03 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 7 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.4-3.0 110=100, 111/2.1=45...(14) HA GLU 53 - HB THR 56 far 6 83 8 - 3.8-6.3 HA ALA 55 - HB THR 356 far 0 68 0 - 4.3-85.8 HA ALA 55 - HB THR 56 far 0 68 0 - 4.5-6.6 HA GLU 53 - HB THR 356 far 0 83 0 - 4.7-87.5 HA THR 56 - HB THR 356 far 0 100 0 - 5.9-86.4 HA3 GLY 110 - HB THR 56 far 0 65 0 - 9.8-28.7 Violated in 18 structures by 0.16 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 4 assignments used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 56 - HB THR 356 far 3 100 3 - 3.5-56.0 HG3 GLN 91 - HB THR 356 far 0 100 0 - 7.6-79.3 HG3 GLN 91 - HB THR 56 far 0 100 0 - 9.4-15.6 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 9 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 12 95 13 - 4.9-7.7 QG GLN 105 - HA PRO 358 far 2 99 3 - 2.9-61.1 HG2 GLU 60 - HA PRO 358 far 2 95 3 - 4.9-82.5 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 7.1-83.0 HB2 PRO 98 - HA PRO 358 far 0 99 0 - 7.2-79.2 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 8.4-80.4 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 8.5-12.5 QG GLN 105 - HA PRO 58 far 0 99 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 14 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLN 105 - HA PRO 358 far 2 83 3 - 4.3-61.0 HG3 GLN 101 - HA PRO 358 far 2 78 3 - 5.7-81.9 QB GLU 99 - HA PRO 358 far 2 60 3 - 3.9-56.6 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 5.8-21.9 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 6.0-11.2 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 6.1-78.5 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 6.2-81.3 HG3 PRO 98 - HA PRO 358 far 0 65 0 - 6.9-78.8 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 7.6-80.1 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 8.1-12.9 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 8.7-13.5 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 8.8-81.0 QB GLU 99 - HA PRO 58 far 0 60 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 98 - HA PRO 358 far 2 99 3 - 5.6-80.1 HG3 GLU 113 - HA PRO 358 far 0 60 0 - 7.5-78.6 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 7.5-25.4 HG3 PRO 58 - HA PRO 358 far 0 100 0 - 7.6-79.0 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB2 PRO 358 far 0 100 0 - 8.4-80.4 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 14 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 105 - HB2 PRO 358 far 2 83 3 - 3.2-60.8 QB GLU 99 - HB2 PRO 358 far 2 60 3 - 2.5-57.4 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 5.5-79.7 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 5.6-81.3 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 5.7-20.5 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 5.8-78.8 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 6.0-81.1 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 6.3-12.4 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 6.6-81.5 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 6.7-76.0 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 7.1-13.3 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 8.1-15.1 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 8.5-14.4 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 12 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 64 98 65 100 1.9-13.4 2.1/2131=52, 2.1/2133=40...(22) HB VAL 119 - HB2 PRO 358 far 15 98 15 - 3.0-78.2 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 5.4-80.1 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 5.6-11.8 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 5.6-80.9 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 7.3-62.3 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.4-12.0 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 8.3-25.0 HB2 LEU 89 - HB2 PRO 358 far 0 100 0 - 8.6-72.4 HG3 GLU 114 - HB2 PRO 358 far 0 98 0 - 8.7-77.4 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB3 PRO 358 far 0 100 0 - 8.8-81.0 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 11 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB3 PRO 358 far 2 99 3 - 2.7-59.5 HG2 GLU 60 - HB3 PRO 358 far 2 95 3 - 4.6-80.5 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 6.6-9.7 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.6-81.5 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 6.7-81.2 HB2 PRO 98 - HB3 PRO 358 far 0 99 0 - 7.1-80.4 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 7.7-13.3 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 8.0-26.3 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 8.7-15.6 HG2 GLU 114 - HB3 PRO 358 far 0 100 0 - 9.6-77.7 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 12 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB3 PRO 58 OK 74 98 78 98 1.9-15.0 2.1/2140=40, 2.1/2139=33...(22) HB VAL 119 - HB3 PRO 358 far 10 98 10 - 2.3-78.4 HG2 PRO 97 - HB3 PRO 58 far 6 76 8 - 3.9-12.4 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 5.1-80.2 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 5.8-62.8 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 6.3-81.1 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 6.5-11.4 HB2 LEU 89 - HB3 PRO 358 far 0 100 0 - 6.9-73.0 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 8.0-26.6 HG3 GLU 114 - HB3 PRO 358 far 0 98 0 - 8.9-77.9 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 9.8-16.2 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 27 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QG GLU 90 - HA GLN 359 far 3 57 5 - 4.3-49.7 HB2 GLU 60 - HA GLN 359 far 2 90 3 - 4.5-82.8 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 5.0-25.5 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 5.2-26.1 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.5-6.6 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.6-76.6 QB GLU 114 - HA GLN 59 far 0 100 0 - 6.5-25.5 QB GLU 114 - HA GLN 359 far 0 100 0 - 6.8-58.4 QB GLN 105 - HA GLN 359 far 0 92 0 - 7.1-61.0 QG GLU 90 - HA ARG 346 far 0 27 0 - 7.7-58.6 QB GLN 59 - HA GLN 359 far 0 100 0 - 7.7-60.8 QB GLU 67 - HA GLN 359 far 0 96 0 - 7.8-53.3 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 8.3-17.0 QB GLU 67 - HA GLN 59 far 0 96 0 - 8.3-11.8 HG2 PRO 109 - HA GLN 359 far 0 100 0 - 8.7-77.1 QG GLU 90 - HA ARG 46 far 0 27 0 - 8.7-18.2 QB GLU 67 - HA ARG 46 far 0 52 0 - 8.8-14.2 QB GLU 85 - HA GLN 359 far 0 95 0 - 9.0-52.2 QB GLU 67 - HA ARG 346 far 0 52 0 - 9.0-56.4 QG GLU 90 - HA GLN 59 far 0 57 0 - 9.0-16.8 HG3 PRO 98 - HA GLN 359 far 0 99 0 - 9.0-79.5 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 9.7-22.5 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 9.7-72.9 QB GLN 59 - HA ARG 346 far 0 58 0 - 9.8-46.2 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 9.9-80.5 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 9.9-16.0 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 8 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-4.2 2204=97, 1.8/2203=80...(10) HB3 CYS 69 - HA ARG 346 far 0 56 0 - 6.3-76.0 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.0-10.5 HG3 GLN 64 - HA GLN 359 far 0 83 0 - 7.6-74.9 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 7.6-16.3 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 8.6-15.0 HG3 GLN 64 - HA ARG 346 far 0 41 0 - 9.0-75.0 HG2 GLN 59 - HA GLN 359 far 0 100 0 - 9.5-79.9 Violated in 13 structures by 0.19 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 17 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 91 - QB GLN 359 far 5 93 5 - 3.9-51.7 HA LEU 89 - QB GLN 359 far 4 83 5 - 3.2-54.1 QA GLY 106 - QB GLN 359 far 2 100 3 - 4.4-42.4 HA GLN 91 - QB GLN 59 far 2 93 3 - 3.7-15.5 HA PRO 112 - QB GLN 59 far 2 73 3 - 4.6-22.1 HA PRO 112 - QB GLN 359 far 0 73 0 - 5.8-56.7 QA GLY 127 - QB GLN 59 far 0 96 0 - 5.8-25.7 HA LEU 89 - QB GLN 59 far 0 83 0 - 6.3-15.1 HA GLN 105 - QB GLN 359 far 0 87 0 - 6.6-58.4 HA ALA 115 - QB GLN 59 far 0 85 0 - 6.9-22.4 HA ALA 115 - QB GLN 359 far 0 85 0 - 7.1-59.6 QA GLY 121 - QB GLN 59 far 0 81 0 - 7.2-17.2 HA GLN 59 - QB GLN 359 far 0 100 0 - 7.7-60.8 QA GLY 121 - QB GLN 359 far 0 81 0 - 7.8-37.4 HA ARG 46 - QB GLN 359 far 0 71 0 - 9.8-46.2 HA GLN 105 - QB GLN 59 far 0 87 0 - 9.9-19.3 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 3 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 7.1-54.9 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 3 out of 23 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.2-3.0 3.0=88, 138/135=39...(18) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 59 + HA GLU 60 OK 60 90 98 68 3.7-4.2 2212/3.0=33, 837/831=14...(7) QB GLN 71 - HA GLU 67 far 6 79 8 - 3.3-8.0 QG GLU 90 - HA GLU 360 far 5 93 5 - 2.3-52.7 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.5-7.7 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.4-10.3 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.8-60.5 QG GLU 53 - HA GLU 360 far 0 65 0 - 6.4-63.7 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.7-8.8 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 6.8-36.2 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 7.0-27.1 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.1-9.9 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 7.3-78.8 HG3 MET 83 - HA GLU 67 far 0 61 0 - 7.9-14.2 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 8.1-84.2 QB GLN 59 - HA GLU 367 far 0 78 0 - 8.4-50.8 HG2 PRO 109 - HA GLU 60 far 0 83 0 - 8.5-28.2 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 8.5-80.0 QB GLU 67 - HA GLU 360 far 0 100 0 - 8.6-56.5 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 8.7-73.2 QB GLU 114 - HA GLU 60 far 0 96 0 - 9.6-27.3 QB GLU 114 - HA GLU 67 far 0 84 0 - 9.8-33.4 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 10 assignments used, quality = 0.99: * HG2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.5-4.0 2227=68, 138/3.0=67...(14) HB2 PRO 58 - HA GLU 360 far 0 95 0 - 5.0-80.6 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.4-8.6 QG GLN 105 - HA GLU 360 far 0 99 0 - 8.0-61.9 HG2 GLU 76 - HA GLU 67 far 0 72 0 - 8.3-15.3 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 8.7-16.3 HG2 GLU 114 - HA GLU 67 far 0 78 0 - 8.9-39.0 HG2 GLU 60 - HA GLU 67 far 0 91 0 - 8.9-15.3 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 9.8-15.5 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 9.9-84.2 Violated in 5 structures by 0.06 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 18 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=96, 135/138=41...(17) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 9 92 10 - 3.5-7.3 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.5-7.7 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 5.2-10.9 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.7-8.8 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 6.8-84.0 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.1-9.9 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 7.3-78.8 HA GLU 53 - HB3 GLN 364 far 0 52 0 - 7.8-81.8 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 8.1-84.2 HA GLU 53 - HB3 GLN 64 far 0 52 0 - 8.3-13.3 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 8.4-22.6 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 8.5-83.9 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 8.6-76.8 HA GLU 60 - QB GLU 367 far 0 98 0 - 8.6-56.5 HA2 GLY 57 - HB3 GLN 64 far 0 47 0 - 9.4-12.9 HA2 GLY 57 - HB3 GLN 364 far 0 47 0 - 9.7-76.4 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 13 assignments used, quality = 0.96: * HG2 GLU 60 + HB2 GLU 60 OK 96 100 100 96 2.3-3.0 3.0=77, 135/3.0=32...(15) HB2 PRO 58 - HB2 GLU 360 far 2 95 3 - 2.8-82.2 HG2 GLU 60 - HB3 GLN 64 far 1 56 3 - 4.1-10.0 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 5.9-13.4 QG GLN 105 - HB2 GLU 360 far 0 99 0 - 6.5-61.5 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.8-9.2 HB2 PRO 98 - HB2 GLU 360 far 0 99 0 - 8.1-80.6 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 8.4-16.2 HG2 GLU 114 - QB GLU 67 far 0 86 0 - 8.5-34.5 HG2 GLU 76 - QB GLU 67 far 0 80 0 - 8.6-15.7 HB2 PRO 58 - HB3 GLN 64 far 0 49 0 - 9.5-12.4 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 9.6-80.4 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 9.7-83.7 Violated in 11 structures by 0.10 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 33 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 80 - HA GLN 107 far 4 76 5 - 2.5-32.4 QB ALA 61 - HA ALA 361 far 3 100 3 - 4.0-52.9 HB2 LYS 80 - HA ARG 108 far 1 55 3 - 2.3-36.7 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.0-5.9 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 5.1-9.6 QB ALA 61 - HA ARG 108 far 0 75 0 - 5.2-22.3 HB2 ARG 124 - HA GLN 407 far 0 96 0 - 5.5-68.6 HB3 PRO 112 - HA ARG 108 far 0 63 0 - 5.7-12.0 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 5.8-73.0 HB2 ARG 74 - HA ARG 108 far 0 40 0 - 6.0-44.2 HG LEU 96 - HA ARG 108 far 0 57 0 - 6.0-19.9 HB3 PRO 112 - HA ARG 408 far 0 63 0 - 6.0-74.1 HB3 PRO 109 - HA GLN 407 far 0 94 0 - 6.2-74.9 HB3 ARG 103 - HA GLN 407 far 0 69 0 - 6.5-78.9 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.7-11.1 HB2 ARG 124 - HA ARG 408 far 0 74 0 - 6.8-63.3 HB3 PRO 112 - HA GLN 107 far 0 85 0 - 6.9-16.2 HG LEU 96 - HA ALA 61 far 0 85 0 - 6.9-12.0 HB2 ARG 124 - HA GLN 107 far 0 96 0 - 7.1-19.7 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.3-25.7 HB3 PRO 112 - HA GLN 407 far 0 85 0 - 7.7-70.7 HG LEU 96 - HA GLN 107 far 0 78 0 - 8.0-17.3 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.0-81.1 QB ALA 61 - HA GLN 107 far 0 96 0 - 8.3-19.1 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 8.7-78.7 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 8.9-13.3 HG LEU 96 - HA GLN 407 far 0 78 0 - 9.1-76.1 HB3 PRO 109 - HA ALA 61 far 0 99 0 - 9.2-27.6 HG LEU 96 - HA ARG 408 far 0 57 0 - 9.3-79.4 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 9.3-78.5 HB3 GLU 113 - HA ARG 108 far 0 46 0 - 9.3-13.7 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 9.3-26.3 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 2 out of 10 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 OK 27 68 63 63 1.8-5.9 2.1/1600=36, ~894=17...(7) HA ALA 61 - QB ALA 361 far 3 100 3 - 4.0-52.9 HB THR 56 - QB ALA 361 far 2 68 3 - 1.7-54.5 HA ARG 108 - QB ALA 61 far 0 100 0 - 5.2-22.3 HA GLN 107 - QB ALA 61 far 0 97 0 - 8.3-19.1 HA ARG 123 - QB ALA 61 far 0 97 0 - 8.5-16.3 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.0-50.5 HB2 SER 111 - QB ALA 61 far 0 99 0 - 9.1-24.0 HA ARG 123 - QB ALA 361 far 0 97 0 - 9.8-40.8 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 13 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.4-3.0 3.0=100 HB2 ARG 108 - HA LEU 62 far 0 97 0 - 5.2-29.7 QB LEU 84 - HA LEU 62 far 0 100 0 - 5.3-10.5 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 5.8-27.7 QD LYS 80 - HA LEU 62 far 0 97 0 - 6.1-18.0 HG LEU 89 - HA LEU 62 far 0 81 0 - 6.8-13.2 QE MET 83 - HA LEU 62 far 0 81 0 - 8.6-13.5 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 8.6-13.4 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 9.5-19.1 HG LEU 89 - HA LEU 362 far 0 81 0 - 9.6-77.7 QE MET 83 - HA LEU 45 far 0 60 0 - 9.9-16.3 HG3 PRO 109 - HA LEU 362 far 0 100 0 - 9.9-73.3 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.1-3.6 3.7=79, 2.1/147=61...(20) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.3-2.7 3.0=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 5.6-21.6 QB ALA 115 - HA LEU 362 far 0 96 0 - 6.1-44.8 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.5-12.2 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 8.7-79.9 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 3.1-4.0 4.0=100 QD1 LEU 62 - HA LEU 362 far 0 100 0 - 9.3-47.1 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 5 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.7-3.5 4.0=68, 888/2.9=51...(34) HB3 ARG 44 - HA LEU 45 lone 2 79 30 8 3.9-5.6 1825/3.7=7 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 7.3-9.5 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.3-13.3 HB3 ARG 44 - HA LEU 345 far 0 79 0 - 8.8-76.4 Violated in 1 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 3 out of 17 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.4-3.0 3.0=100 HA GLU 113 + HB2 LEU 62 OK 47 89 60 87 2.0-27.8 3837/3.1=42, 769/1.8=25...(12) HA GLU 113 - HB2 LEU 362 far 11 89 13 - 2.1-79.5 HA ARG 66 - HB2 LEU 62 far 4 85 5 - 5.0-9.2 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 5.5-30.2 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 6.7-11.9 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 6.8-76.0 HA2 GLY 94 - HB2 LEU 362 far 0 73 0 - 8.1-75.0 HA LEU 84 - HB2 LEU 62 far 0 87 0 - 8.1-11.5 HA VAL 104 - HB2 LEU 62 far 0 90 0 - 8.2-21.8 HA3 GLY 94 - HB2 LEU 362 far 0 99 0 - 8.3-76.4 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 8.5-79.0 HA3 GLY 94 - HB2 LEU 45 far 0 99 0 - 8.8-21.9 HA LYS 80 - HB2 LEU 62 far 0 98 0 - 8.9-19.7 HA2 GLY 94 - HB2 LEU 45 far 0 73 0 - 9.5-21.2 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.2-3.0 3.0=91, 884/883=38...(12) QB ALA 115 - HB2 LEU 62 far 2 96 3 - 4.3-21.3 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 6.1-46.7 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 6.4-77.2 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 62 - HB2 LEU 362 far 0 100 0 - 9.6-49.0 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 6 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 ARG 44 - HB2 LEU 45 far 15 98 15 - 4.8-6.5 HB3 ARG 44 - HB2 LEU 345 far 0 98 0 - 7.9-76.5 QD2 LEU 62 - HB2 LEU 362 far 0 100 0 - 8.1-49.4 QD1 LEU 73 - HB2 LEU 62 far 0 100 0 - 8.3-11.3 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 363 far 0 100 0 - 5.6-50.7 HB3 ARG 78 - HA ALA 63 far 0 81 0 - 6.3-18.7 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 7.5-12.1 QB ALA 117 - HA ALA 63 far 0 65 0 - 8.0-22.8 QG ARG 108 - HA ALA 63 far 0 81 0 - 8.9-31.8 QB ALA 117 - HA ALA 363 far 0 65 0 - 9.0-41.2 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 3 out of 21 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLN 64 + QB ALA 63 OK 67 85 100 79 3.7-3.9 3.0/911=33, 2062=23...(12) HA GLU 114 + QB ALA 117 OK 25 55 95 49 2.6-3.8 577/2.9=26, 2062=16...(5) HA GLU 114 - QB ALA 417 far 1 55 3 - 3.9-45.4 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 5.3-16.6 HA ALA 63 - QB ALA 363 far 0 100 0 - 5.6-50.7 HA GLN 64 - QB ALA 363 far 0 85 0 - 5.7-48.6 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 6.0-47.9 HA GLU 114 - QB ALA 63 far 0 93 0 - 6.7-26.1 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 6.8-47.2 HA TYR 52 - QB ALA 363 far 0 100 0 - 6.8-51.9 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.3-9.4 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.4-9.7 HA GLU 114 - QB ALA 363 far 0 93 0 - 7.5-45.4 HA GLU 85 - QB ALA 117 far 0 33 0 - 8.0-21.4 HA ALA 63 - QB ALA 117 far 0 64 0 - 8.0-22.8 HA TYR 52 - QB ALA 117 far 0 64 0 - 8.4-18.8 HA GLU 85 - QB ALA 363 far 0 63 0 - 8.5-47.2 HA ALA 63 - QB ALA 417 far 0 64 0 - 9.0-41.2 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.1-14.3 HA TYR 52 - QB ALA 417 far 0 64 0 - 9.2-42.4 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): 2 out of 16 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 + HA GLN 64 OK 28 60 70 67 1.8-5.5 1.8/2454=30, 2.5/2466=26...(6) QG GLU 54 - HA TYR 52 far 3 53 5 - 4.5-8.8 QG GLU 54 - HA TYR 352 far 1 53 3 - 3.5-61.9 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 5.2-10.1 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 5.9-9.6 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 5.9-9.6 QG GLU 125 - HA TYR 352 far 0 50 0 - 6.0-48.7 QG GLU 54 - HA GLN 364 far 0 85 0 - 7.1-57.7 HB VAL 119 - HA TYR 352 far 0 62 0 - 7.2-74.2 HB VAL 119 - HA TYR 52 far 0 62 0 - 7.3-16.6 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 7.3-76.9 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 8.0-76.1 HB2 GLN 64 - HA TYR 352 far 0 71 0 - 8.6-80.6 HB2 PRO 38 - HA TYR 52 far 0 58 0 - 9.1-29.0 HG2 PRO 40 - HA TYR 52 far 0 58 0 - 9.9-24.0 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 8 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-4.0 1337=95, 1.8/1339=78...(18) HG2 GLN 64 - HA TYR 52 far 2 71 3 - 4.7-10.0 QB PRO 40 - HA TYR 52 far 0 65 0 - 6.7-19.9 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.0-10.2 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 7.5-19.4 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 7.9-72.1 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 9.1-82.0 HG2 GLN 64 - HA TYR 352 far 0 71 0 - 9.6-83.0 Violated in 9 structures by 0.05 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 12 81 15 - 4.4-8.4 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.6-6.6 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 5.9-9.6 HA ALA 63 - HB2 GLN 364 far 0 85 0 - 7.2-77.8 HA TYR 52 - HB2 GLN 364 far 0 85 0 - 8.6-80.6 HD2 PRO 112 - HB2 GLN 64 far 0 95 0 - 8.7-34.0 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 7.9-10.9 QB PRO 40 - HB2 GLN 64 far 0 97 0 - 8.5-16.5 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 8.8-14.6 HA ARG 44 - HB2 GLN 364 far 0 99 0 - 8.9-74.2 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 7 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 46 - HA LEU 365 far 2 78 3 - 4.8-54.4 HB2 GLU 53 - HA LEU 365 far 0 65 0 - 6.4-80.4 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.4-10.3 HB2 GLU 53 - HA LEU 65 far 0 65 0 - 7.3-14.4 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.2-12.5 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 9.3-29.3 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 4 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 9.1-13.3 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.4-12.3 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 5 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-3.8 3.7=100 QD2 LEU 68 + HA LEU 65 OK 86 98 95 92 1.8-4.9 2.1/2378=73...(10) QD2 LEU 87 - HA LEU 65 poor 11 76 33 46 4.0-8.4 2.1/167=18, ~179=12...(6) QG2 VAL 119 - HA LEU 65 far 0 99 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.2-4.0 8287=82, 2.1/793=77...(14) QD1 LEU 87 + HA LEU 65 OK 32 93 50 68 3.0-7.0 179/3.0=20, 304/2386=15...(11) QD1 LEU 84 - HA LEU 65 far 0 93 0 - 5.6-8.9 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 6.1-41.9 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 7.3-12.5 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.2-12.4 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 9.4-49.1 Violated in 8 structures by 0.04 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.8-3.6 793=100, 2.1/8287=58...(15) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 6.7-13.3 Violated in 2 structures by 0.02 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 6.4-10.4 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 8.0-23.7 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 8.6-72.3 HA ALA 115 - HB2 LEU 65 far 0 85 0 - 9.4-26.8 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.5-11.4 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 7.9-12.2 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.3-13.1 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 68 + HB2 LEU 65 OK 21 98 25 87 4.0-7.1 ~2485=39, ~2378=39...(10) QD2 LEU 87 - HB2 LEU 65 far 13 76 18 - 3.7-8.2 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 7.9-17.5 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 8.9-42.5 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 2 out of 8 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 OK 34 93 50 73 1.9-6.5 179/1.8=28, 167/3.0=15...(14) QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 5.4-9.6 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.8-11.3 QD2 LEU 45 - HB2 LEU 365 far 0 73 0 - 7.3-41.3 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 7.9-49.8 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.0-3.2 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 6.6-15.2 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 5.8-10.9 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 8.3-23.9 HA ALA 116 - HB3 LEU 365 far 0 99 0 - 9.4-71.7 HA ALA 115 - HB3 LEU 65 far 0 85 0 - 9.9-27.0 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 9 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 53 - HB3 LEU 365 far 0 65 0 - 5.6-82.3 QB ARG 46 - HB3 LEU 365 far 0 78 0 - 6.6-52.7 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 6.6-10.9 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 7.2-11.4 HB2 GLU 53 - HB3 LEU 65 far 0 65 0 - 8.2-15.2 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 8.3-29.0 HB VAL 104 - HB3 LEU 65 far 0 85 0 - 9.2-19.9 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 9.5-74.2 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): 2 out of 6 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 87 + HB3 LEU 65 OK 24 76 43 74 3.4-8.2 2.1/179=28, ~173=13...(14) QD2 LEU 68 - HB3 LEU 65 far 17 98 18 - 3.7-7.4 QG2 VAL 119 - HB3 LEU 65 far 0 99 0 - 8.5-17.7 QG2 VAL 119 - HB3 LEU 365 far 0 99 0 - 9.5-42.0 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 65 OK 57 93 73 85 2.1-6.9 318/315=19, 173/1.8=19...(19) QD1 LEU 84 - HB3 LEU 65 far 14 93 15 - 5.2-8.9 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 6.1-11.9 QD2 LEU 45 - HB3 LEU 365 far 0 73 0 - 7.9-41.1 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 9.1-50.6 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 9.5-12.9 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 1.9-3.2 3.1=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 7.4-15.1 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 13 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 QB ARG 66 - HA GLU 113 far 10 58 18 - 2.9-29.1 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 4.7-13.4 HB3 PRO 109 - HA GLU 413 far 0 34 0 - 5.0-74.4 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 5.3-23.6 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 6.1-9.8 HB2 LYS 80 - HA GLU 113 far 0 51 0 - 6.4-35.5 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.5-7.4 HB2 LYS 80 - HA GLU 413 far 0 51 0 - 6.6-73.3 QB ARG 66 - HA GLU 413 far 0 58 0 - 6.7-55.2 HB3 PRO 109 - HA ARG 66 far 0 71 0 - 8.9-33.7 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 9.5-71.8 HG LEU 96 - HA GLU 113 far 0 50 0 - 10.0-18.9 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 14 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.4-3.4 3.4=100 QG ARG 66 - HA GLU 113 poor 17 58 30 - 1.8-28.5 ?HB3 LEU 73 - HA ARG 66 far 5 50 10 - 4.6-7.4 QG ARG 74 - HA ARG 66 far 2 100 3 - 5.0-12.0 QG ARG 48 - HA ARG 66 far 0 65 0 - 5.6-12.6 QB ALA 95 - HA GLU 413 far 0 40 0 - 6.0-46.3 QG ARG 66 - HA GLU 413 far 0 58 0 - 6.2-56.5 QB ALA 95 - HA ARG 66 far 0 81 0 - 6.6-10.9 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.3-10.1 QG ARG 48 - HA GLU 413 far 0 31 0 - 8.4-49.8 QG ARG 74 - HA GLU 113 far 0 57 0 - 9.0-36.5 HG12 ILE 100 - HA GLU 113 far 0 49 0 - 9.3-18.3 QB ALA 95 - HA GLU 113 far 0 40 0 - 9.9-18.1 QG ARG 48 - HA ARG 366 far 0 65 0 - 9.9-53.8 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 2 out of 14 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 1.6-4.9 940/3.0=67, 1.8/1292=67...(11) HA CYS 69 + HA ARG 66 OK 42 65 68 95 5.0-7.1 3.0/2541=67, 3.0/2546=63...(7) HD2 ARG 66 - HA GLU 113 poor 7 58 43 30 2.1-32.9 2277/8304=10, 1290=7...(6) HB2 PHE 92 - HA ARG 66 far 5 95 5 - 5.9-10.2 HD2 ARG 78 - HA ARG 66 far 2 68 3 - 6.0-17.3 HD2 ARG 66 - HA GLU 413 far 1 58 3 - 5.4-74.4 HB2 PHE 92 - HA GLU 413 far 1 50 3 - 6.2-76.7 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 6.8-15.3 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.9-24.7 HB2 CYS 49 - HA GLU 413 far 0 55 0 - 7.1-68.0 HD2 ARG 78 - HA GLU 113 far 0 32 0 - 7.4-42.1 HE2 LYS 80 - HA GLU 413 far 0 55 0 - 7.5-73.5 HE2 LYS 80 - HA GLU 113 far 0 55 0 - 8.0-35.1 HB2 CYS 49 - HA ARG 66 far 0 99 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 3 out of 11 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 HA LEU 62 + QB ARG 66 OK 34 85 48 84 2.3-6.7 4.0/8302=43, 211/941=25...(12) HD3 PRO 112 + QB ARG 66 OK 30 99 48 64 1.7-32.9 8234/2425=22...(14) HA GLU 113 - QB ARG 66 poor 20 100 20 - 2.9-29.1 HA LYS 80 - QB ARG 66 lone 3 97 23 14 3.5-13.6 2861/2427=6, 282=3...(6) HD3 PRO 112 - QB ARG 366 far 2 99 3 - 4.3-57.3 HA2 GLY 110 - QB ARG 66 far 0 85 0 - 6.5-34.4 HA GLU 113 - QB ARG 366 far 0 100 0 - 6.7-55.2 HA VAL 104 - QB ARG 66 far 0 100 0 - 8.8-23.8 HA3 GLY 94 - QB ARG 66 far 0 96 0 - 9.0-14.8 HA2 GLY 110 - QB ARG 366 far 0 85 0 - 9.3-53.0 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 1.9-2.1 2.1=100 QG ARG 74 - QB ARG 66 far 2 100 3 - 4.1-11.0 QB ALA 43 - QB ARG 66 far 0 87 0 - 6.0-10.6 QG ARG 48 - QB ARG 66 far 0 65 0 - 6.8-12.9 QB ALA 95 - QB ARG 66 far 0 81 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.1 3.2=100 HE2 LYS 80 - QB ARG 66 far 2 99 3 - 4.2-14.9 HD2 ARG 78 - QB ARG 66 far 0 68 0 - 6.0-14.9 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.1-9.3 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.1-7.9 HB2 CYS 49 - QB ARG 66 far 0 99 0 - 8.1-14.8 HB2 CYS 49 - QB ARG 366 far 0 99 0 - 8.7-56.4 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 12 assignments used, quality = 0.99: * HG2 GLU 67 + HA GLU 67 OK 97 100 100 97 3.3-4.0 1.8/191=63, 1363=58...(7) HG3 GLU 60 + HA GLU 60 OK 69 70 100 98 3.3-4.1 4.2=51, 1.8/2227=44...(14) HB2 PRO 58 - HA GLU 360 far 0 72 0 - 5.0-80.6 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 7.3-11.6 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.4-8.6 QG GLN 105 - HA GLU 360 far 0 57 0 - 8.0-61.9 HG2 GLU 76 - HA GLU 67 far 0 95 0 - 8.3-15.3 HG2 GLN 101 - HA GLU 360 far 0 91 0 - 8.8-82.9 HG2 GLU 114 - HA GLU 67 far 0 90 0 - 8.9-39.0 HG2 GLN 101 - HA GLU 60 far 0 91 0 - 9.0-18.0 HG3 GLU 60 - HA GLU 360 far 0 70 0 - 9.0-85.1 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 9.8-15.5 Violated in 13 structures by 0.08 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 18 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 2.7-3.8 1364=71, 1.8/1363=62...(8) HB2 GLN 64 - HA GLU 60 far 1 49 3 - 5.1-8.6 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 5.9-30.8 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 5.9-38.0 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 6.4-79.3 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.5-8.4 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 6.9-15.8 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 7.0-80.1 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.2-9.1 HB VAL 119 - HA GLU 60 far 0 78 0 - 7.3-19.9 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 7.5-76.0 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 7.8-12.9 QG GLU 54 - HA GLU 360 far 0 86 0 - 7.9-64.4 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 8.3-77.4 HG3 GLU 114 - HA GLU 67 far 0 90 0 - 8.8-37.8 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 9.5-73.3 HB2 LEU 89 - HA GLU 60 far 0 84 0 - 9.8-18.9 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 10.0-79.7 Violated in 3 structures by 0.02 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 71 - HA LEU 68 poor 20 78 40 62 2.2-6.7 2.5/2488=40, 3.2/2516=37 HB3 GLN 64 - HA LEU 68 far 6 78 8 - 4.7-9.2 QG GLU 53 - HA LEU 368 far 0 97 0 - 9.5-57.9 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.3-3.8 3.7=100 QG PRO 38 - HA LEU 68 far 0 99 0 - 8.3-16.8 HB2 GLU 113 - HA LEU 68 far 0 76 0 - 9.6-34.5 Violated in 1 structures by 0.02 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 3.1-4.1 2.1/809=85, 4.0=77...(11) Violated in 17 structures by 0.20 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.7-3.3 809=100, 2.1/195=55...(12) HG LEU 65 - HA LEU 68 far 0 98 0 - 6.9-9.8 Violated in 1 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 10 83 13 - 4.7-9.9 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 9.1-13.9 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 68 far 0 76 0 - 8.5-32.3 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 9.8-17.7 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 poor 17 98 35 50 4.2-8.0 305/301=22, 317/2520=13...(8) 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 5 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 far 5 99 5 - 4.4-8.4 HG2 MET 83 - HA CYS 69 far 0 99 0 - 6.9-10.8 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.3-9.8 HD3 ARG 44 - HA CYS 369 far 0 99 0 - 8.1-72.4 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 PRO 112 - HA CYS 69 far 2 63 3 - 4.5-37.4 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 8.7-12.0 HG2 PRO 112 - HA CYS 369 far 0 63 0 - 9.3-70.2 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 2 65 3 - 4.9-10.2 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 6.9-11.3 HD3 ARG 108 - HB2 CYS 69 far 0 60 0 - 9.9-36.9 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 4 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 8 63 13 - 1.7-35.7 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 7.6-12.1 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 7.6-71.2 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 3 65 5 - 4.9-9.9 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 6.7-11.9 HD3 ARG 108 - HB3 CYS 69 far 0 60 0 - 8.2-38.0 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 5.4-10.3 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 5.9-8.9 HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 7.0-70.2 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.9-10.6 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 2.2-2.5 2.5=100 QG PRO 75 + HA ARG 70 OK 61 99 70 88 2.3-7.2 2.2/2688=43, 2.2/2687=43...(11) QB GLU 76 - HA ARG 70 far 0 96 0 - 5.2-10.8 QB GLN 82 - HA ARG 70 far 0 83 0 - 7.3-10.9 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 7 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.0-3.2 3.9=86, 1.8/1193=71...(16) ?HB3 LEU 73 + HA ARG 70 OK 29 59 100 48 1.6-3.5 2678/2688=16...(5) HB3 ARG 78 - HA ARG 70 far 0 100 0 - 5.8-12.0 QG ARG 108 - HA ARG 70 far 0 100 0 - 6.3-35.9 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 6.8-8.6 QB ALA 63 - HA ARG 70 far 0 81 0 - 8.4-11.3 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 1.8-4.8 3.0/1193=56, 3.0/213=45...(17) HA LEU 73 + HA ARG 70 OK 77 99 85 91 4.3-5.5 3.6/314=47, 3.0/319=44...(12) QD ARG 46 - HA ARG 70 far 0 68 0 - 7.2-15.6 QD ARG 46 - HA ARG 370 far 0 68 0 - 7.8-59.9 Violated in 16 structures by 0.25 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-2.5 2.5=100 HD3 PRO 109 - QB ARG 70 far 0 89 0 - 7.4-33.4 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 11 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 73 - QB ARG 70 poor 15 59 80 31 3.5-5.5 213/2.5=18, 2678/1010=7...(4) HB3 ARG 78 - QB ARG 70 far 0 100 0 - 5.2-11.8 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.6-7.1 QB ALA 63 - HB2 GLU 353 far 0 64 0 - 5.8-54.7 QG ARG 108 - QB ARG 70 far 0 100 0 - 6.1-32.0 HB2 LEU 96 - HB2 GLU 353 far 0 74 0 - 6.2-84.1 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 6.5-11.3 QB ALA 63 - QB ARG 70 far 0 81 0 - 6.5-9.1 HB3 LEU 68 - HB2 GLU 353 far 0 78 0 - 7.9-78.4 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.1-13.5 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 10 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 13 45 88 32 2.1-5.8 4.0/381=14, 3.4/385=11 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.5-7.0 QB GLU 67 - HA GLN 71 far 0 85 0 - 4.7-8.9 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 6.8-9.6 HG3 MET 83 - HA GLN 71 far 0 98 0 - 7.6-12.0 QG GLU 90 - HA GLN 82 far 0 59 0 - 7.8-12.8 QB GLU 114 - HA GLN 82 far 0 32 0 - 8.5-34.3 QB GLU 85 - HA GLN 382 far 0 45 0 - 8.5-55.0 QB GLU 114 - HA GLN 382 far 0 32 0 - 9.3-47.7 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.5-3.7 1355=100, 271/3.0=59...(9) HA ARG 44 - HA GLN 71 far 0 65 0 - 7.8-12.9 Violated in 5 structures by 0.03 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 16 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 - 4.9-9.1 HA ARG 46 - QB GLN 371 far 0 100 0 - 5.4-59.9 HA ARG 46 - QB GLN 71 far 0 100 0 - 6.2-14.2 HA GLN 59 - HB3 GLN 364 far 0 63 0 - 6.4-75.2 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 6.9-10.8 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 7.2-13.7 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.3-12.2 HB3 SER 111 - QB GLN 71 far 0 92 0 - 7.9-37.1 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.7-14.8 HA PRO 112 - HB3 GLN 64 far 0 91 0 - 9.3-29.1 HB3 SER 79 - QB GLN 71 far 0 87 0 - 9.3-16.1 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 9.5-74.6 HA PRO 112 - HB3 GLN 364 far 0 91 0 - 9.8-75.7 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 9.9-80.8 HA PRO 112 - QB GLN 71 far 0 100 0 - 10.0-34.9 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 7 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 2.3-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 5.2-10.0 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.0-12.1 HA ARG 44 - QB GLN 371 far 0 65 0 - 8.6-54.7 HA ARG 44 - HB3 GLN 364 far 0 54 0 - 9.9-73.3 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-3.0 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 7 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.9 3.0=100 QB PRO 40 + HA TRP 72 OK 42 65 95 67 1.8-16.4 1567/50=27, 1629/1632=17...(9) QB PRO 40 - HA TRP 372 far 2 65 3 - 3.8-53.1 HA ARG 44 - HA TRP 72 far 1 57 3 - 5.1-13.0 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.3-24.4 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 6.4-17.6 HA ARG 44 - HA TRP 372 far 0 57 0 - 7.0-74.0 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 7 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 38 65 95 61 1.8-15.4 1567/3.9=24, 227/3.0=16...(8) HA ARG 44 - HB2 TRP 72 poor 19 57 50 68 3.0-11.5 4.9/2635=29, ~2643=24...(9) QB PRO 40 - HB2 TRP 372 far 2 65 3 - 4.8-52.0 HA ARG 44 - HB2 TRP 372 far 0 57 0 - 5.5-74.3 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 7.1-18.6 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 7.5-24.1 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 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.6 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.8-3.0 752/3.0=43, 239=42...(10) HG3 GLN 91 - HA LEU 73 far 0 78 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-3.7 4.3=93, 2.1/1783=89...(39) ?HB3 LEU 73 + HA LEU 73 OK 90 98 100 93 2.8-3.0 754/3.0=44, 1931/1783=42...(7) QD1 LEU 89 - HA LEU 73 far 0 73 0 - 7.7-13.1 QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.7-14.6 QD2 LEU 93 - HA LEU 73 far 0 99 0 - 9.7-16.7 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 5 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-4.0 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 27 39 100 69 2.8-3.0 1777/1783=23, 755/3.0=17...(9) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.8-15.4 HB3 ARG 44 - HA LEU 373 far 0 93 0 - 7.3-73.7 QD2 LEU 62 - HA LEU 73 far 0 100 0 - 9.9-13.1 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 1.7-3.2 1783=100, 2.1/1922=53...(36) Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-2.6 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.8-3.0 235=47, 3.0/752=44...(10) HD2 ARG 70 -?HB3 LEU 73 poor 19 89 35 60 2.0-6.9 2606/998=30, 5.1/1905=25...(5) HD2 ARG 70 - HB2 LEU 73 far 12 99 13 - 2.9-8.5 QD ARG 46 - HB2 LEU 373 far 0 85 0 - 8.0-60.3 QD ARG 46 - HB2 LEU 73 far 0 85 0 - 9.0-17.5 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 8 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 88 98 100 90 1.8-1.8 1931/3.1=42, 8277/3.1=41...(7) HG LEU 73 +?HB3 LEU 73 OK 85 92 100 93 2.3-2.9 2.1/1920=44, 1910=43...(8) QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 5.8-11.9 QD2 LEU 93 - HB2 LEU 73 far 0 99 0 - 7.5-15.7 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 9 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 96 1.9-2.5 1920=46, 2.1/243=40...(10) ?HB3 LEU 73 + HB2 LEU 73 OK 26 39 100 65 1.8-1.8 1777/3.1=22, 237/2.9=17...(9) QD2 LEU 62 - HB2 LEU 73 far 0 100 0 - 8.1-11.6 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 8.3-15.3 HB3 ARG 44 - HB2 LEU 373 far 0 93 0 - 9.4-72.2 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.0-2.7 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 86 89 100 96 2.7-3.2 2.1/1920=45, 2.1/1910=42...(9) Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 PRO 40 - HA PRO 75 far 2 78 3 - 4.3-24.1 QB GLU 114 - HA PRO 75 far 0 71 0 - 9.1-37.3 HB2 PRO 112 - HA PRO 75 far 0 98 0 - 9.7-42.0 HG2 PRO 109 - HA PRO 75 far 0 89 0 - 9.8-39.6 HB2 PRO 112 - HA PRO 375 far 0 98 0 - 10.0-69.9 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 70 100 100 70 4.0-5.5 1731/2694=45, ~2719=21...(6) QB ARG 70 - HA PRO 75 poor 19 99 23 87 5.1-8.7 2.5/2676=27, 1010/3.6=25...(14) HB2 GLU 81 - HA PRO 75 far 3 65 5 - 3.4-14.4 QB GLN 82 - HA PRO 75 lone 0 96 35 0 3.3-10.9 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 2 assignments used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 107 - QB PRO 75 far 2 78 3 - 5.5-32.3 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 8 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 75 poor 17 99 25 69 3.4-8.3 1010/2.9=10, ~2688=9...(21) QB GLU 76 - QB PRO 75 far 7 100 8 - 3.3-4.9 QB GLN 82 - QB PRO 75 far 5 96 5 - 2.8-10.8 HB2 GLU 81 - QB PRO 75 far 2 65 3 - 2.8-13.8 HB2 PRO 109 - QB PRO 75 far 0 100 0 - 8.3-34.4 QB GLN 82 - QB PRO 375 far 0 96 0 - 8.7-38.1 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 9.4-50.7 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): 2 out of 8 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 QG PRO 75 + HA GLU 76 OK 37 100 68 54 4.0-5.0 2719/3.0=20, ~310=14...(7) QB GLN 82 - HA GLU 76 far 2 99 3 - 3.9-11.4 QB ARG 70 - HA GLU 76 far 0 96 0 - 4.6-10.9 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 4.9-14.5 HB2 GLU 113 - HA GLU 76 far 0 68 0 - 6.9-45.5 HB2 PRO 109 - HA GLU 76 far 0 100 0 - 9.0-43.4 QB GLN 82 - HA GLU 376 far 0 99 0 - 9.4-54.1 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HA GLU 67 - QB GLU 76 far 0 85 0 - 5.8-14.4 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 6.8-22.0 HA LEU 86 - QB GLU 76 far 0 100 0 - 7.3-16.0 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 GLU 81 - HA VAL 77 far 2 60 3 - 4.0-15.0 HB2 MET 83 - HA VAL 77 far 0 60 0 - 5.9-12.3 HG3 GLU 41 - HA VAL 77 far 0 100 0 - 9.0-24.6 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 7 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.5 672=100, 2763/3.0=37...(8) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.2-3.2 3.2=84, 2.1/672=63...(9) QD2 LEU 86 - HA VAL 77 far 0 95 0 - 4.6-14.6 QD1 LEU 118 - HA VAL 77 far 0 60 0 - 8.3-35.1 QG1 VAL 88 - HA VAL 77 far 0 100 0 - 8.6-16.4 QD2 LEU 118 - HA VAL 77 far 0 96 0 - 8.8-36.0 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 7 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.2-3.2 3.2=84, 2.1/672=63...(9) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.0-2.5 672=89, 2763/3.0=33...(8) QD2 LEU 86 - HA VAL 77 far 0 100 0 - 4.6-14.6 QQG VAL 104 - HA VAL 77 far 0 93 0 - 7.7-27.2 QG1 VAL 88 - HA VAL 77 far 0 81 0 - 8.6-16.4 QD2 LEU 118 - HA VAL 77 far 0 60 0 - 8.8-36.0 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 2.3-2.7 3.0=100 HB2 SER 79 - HB VAL 77 far 2 83 3 - 4.0-10.6 HA SER 79 - HB VAL 77 far 0 83 0 - 5.4-8.6 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 7 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 - 5.0-13.6 QD1 LEU 118 - HB VAL 77 far 0 60 0 - 8.1-34.0 QG1 VAL 88 - HB VAL 77 far 0 100 0 - 9.1-16.7 QD2 LEU 118 - HB VAL 77 far 0 96 0 - 9.3-34.9 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 7 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 - 5.0-13.6 QQG VAL 104 - HB VAL 77 far 0 93 0 - 7.6-27.4 QG1 VAL 88 - HB VAL 77 far 0 81 0 - 9.1-16.7 QD2 LEU 118 - HB VAL 77 far 0 60 0 - 9.3-34.9 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-2.6 3.0=100 HB3 ARG 108 - HA ARG 78 far 0 99 0 - 5.4-44.4 HG LEU 89 - HA ARG 78 far 0 60 0 - 7.5-18.8 HB3 LEU 87 - HA ARG 78 far 0 95 0 - 9.6-17.4 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 11 assignments used, quality = 0.99: * HG2 ARG 78 + HA ARG 78 OK 99 100 100 99 2.7-3.8 2816/3.0=68, 4.1=68...(13) QE MET 83 - HA ARG 78 far 10 100 10 - 4.5-9.5 HB3 ARG 74 - HA ARG 78 far 5 60 8 - 3.4-11.8 QD LYS 80 - HA ARG 78 far 0 65 0 - 5.7-9.6 HG2 ARG 70 - HA ARG 78 far 0 73 0 - 5.8-12.6 QB LEU 84 - HA ARG 78 far 0 95 0 - 5.8-10.8 HB2 ARG 108 - HA ARG 78 far 0 100 0 - 6.3-43.2 HB2 LEU 86 - HA ARG 78 far 0 100 0 - 7.6-15.4 HB2 LEU 62 - HA ARG 78 far 0 90 0 - 7.9-21.2 QD LYS 80 - HA ARG 378 far 0 65 0 - 8.5-45.8 Violated in 4 structures by 0.03 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 5 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...(12) HE2 LYS 80 - HA ARG 78 far 11 87 13 - 4.9-9.8 HD3 ARG 66 - HA ARG 78 far 2 71 3 - 2.4-19.3 HD2 ARG 66 - HA ARG 78 far 2 68 3 - 4.0-19.8 HE2 LYS 80 - HA ARG 378 far 0 87 0 - 8.6-64.8 Violated in 1 structures by 0.01 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 2.4-5.5 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 2.2-2.6 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 11 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 55 100 58 97 2.0-10.5 1645/1.8=58, 1642/3.9=48...(11) HB3 ARG 74 - HB2 ARG 78 far 3 60 5 - 5.3-12.2 HG2 ARG 70 - HB2 ARG 78 far 2 73 3 - 4.0-12.9 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.8-9.2 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 6.0-11.1 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 6.7-17.0 QD LYS 80 - HB2 ARG 378 far 0 65 0 - 7.0-46.3 HB2 ARG 108 - HB2 ARG 78 far 0 100 0 - 7.4-41.2 HB2 LEU 62 - HB2 ARG 78 far 0 90 0 - 8.3-21.0 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 5 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.0-3.4 3.9=100 HE2 LYS 80 - HB2 ARG 78 far 15 87 18 - 5.2-10.0 HE2 LYS 80 - HB2 ARG 378 far 2 87 3 - 6.8-64.7 HD3 ARG 66 - HB2 ARG 78 far 2 71 3 - 4.1-20.6 HD2 ARG 66 - HB2 ARG 78 far 2 68 3 - 5.0-20.9 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.9 3.9=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.8-18.5 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 QB ARG 66 - HA LYS 80 lone 3 96 23 13 3.5-13.6 2427/2861=6, 2850/3.0=2...(6) HB3 PRO 109 - HA LYS 80 far 0 95 0 - 9.2-37.1 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 2.4-3.7 4.1=74, 1.8/730=74...(9) ?HB3 LEU 73 - HA LYS 80 far 8 45 18 - 3.3-9.7 QB ALA 43 - HA LYS 80 far 0 95 0 - 9.2-16.5 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 9.6-69.5 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 11 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.4 4.2=66, 2.5/730=62...(18) QB LEU 84 + HA LYS 80 OK 66 93 75 95 1.5-8.8 2.3/2861=36, 3.2/2904=29...(16) HB2 ARG 108 - HA LYS 80 far 4 78 5 - 3.2-36.5 HG2 ARG 78 - HA LYS 80 far 3 65 5 - 5.1-9.5 HG2 ARG 70 - HA LYS 80 far 2 100 3 - 4.8-11.8 ?HB3 LEU 73 - HA LYS 80 far 2 30 8 - 3.3-9.7 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 6.3-14.1 HG LEU 89 - HA LYS 80 far 0 97 0 - 6.4-16.2 HG3 PRO 109 - HA LYS 80 far 0 99 0 - 7.9-36.7 HB2 LEU 62 - HA LYS 80 far 0 97 0 - 8.9-19.7 QD LYS 80 - HA LYS 380 far 0 100 0 - 9.6-49.7 Violated in 2 structures by 0.02 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.0-4.8 727=100, 1.8/731=76...(17) HD2 ARG 78 - HA LYS 80 poor 20 87 23 - 4.5-10.2 HD2 ARG 66 - HA LYS 80 far 10 99 10 - 4.8-17.4 HE2 LYS 80 - HA LYS 380 far 0 100 0 - 8.3-68.5 Violated in 2 structures by 0.02 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 10 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 66 - HB2 LYS 80 far 10 97 10 - 4.7-13.4 HA LEU 84 - HB2 LYS 80 far 8 65 13 - 5.0-10.5 HD3 PRO 112 - HB2 LYS 80 far 7 90 8 - 5.1-39.8 HD3 PRO 112 - HB2 LYS 380 far 2 90 3 - 4.7-73.6 HA VAL 104 - HB2 LYS 80 far 0 99 0 - 6.0-28.5 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 6.4-35.5 HA GLU 113 - HB2 LYS 380 far 0 99 0 - 6.6-73.3 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 6.9-40.6 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 7.3-20.4 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HB2 LYS 80 far 1 45 3 - 4.9-9.1 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 2 out of 13 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.5 3.3=88, 2.5/2868=37...(16) QB LEU 84 + HB2 LYS 80 OK 47 93 63 81 2.2-9.2 2.3/2860=30, ~2849=20...(12) HG2 ARG 70 - HB2 LYS 80 far 5 100 5 - 2.7-11.7 HB2 ARG 108 - HB2 LYS 80 far 2 78 3 - 1.6-36.1 HG LEU 89 - HB2 LYS 80 far 0 97 0 - 5.3-15.9 HG3 PRO 109 - HB2 LYS 80 far 0 99 0 - 6.5-36.1 HB2 LEU 62 - HB2 LYS 80 far 0 97 0 - 6.5-20.5 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 7.7-10.8 HG LEU 89 - HB2 LYS 380 far 0 97 0 - 7.9-72.8 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 8.0-68.3 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.1-14.0 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 9.5-53.2 Violated in 5 structures by 0.07 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 1.9-4.4 5.0=100 HD2 ARG 66 - HB2 LYS 80 lone 6 99 50 12 3.5-17.3 2857/1.8=6, ~2850=3...(4) HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 7.2-10.6 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.0-70.9 HB3 PHE 92 - HB2 LYS 80 far 0 57 0 - 10.0-19.3 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 11 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HA GLU 81 far 5 100 5 - 4.4-36.7 QB GLN 82 - HA GLU 81 far 5 92 5 - 4.1-5.6 QG PRO 75 - HA GLU 81 far 3 65 5 - 3.2-12.8 QB GLU 76 - HA GLU 81 far 2 76 3 - 3.4-13.3 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 6.1-75.2 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 7.7-74.1 HG LEU 93 - HA GLU 81 far 0 89 0 - 9.1-18.8 QB GLN 82 - HA GLU 381 far 0 92 0 - 9.1-49.9 HB2 PRO 109 - HA GLU 81 far 0 76 0 - 9.1-33.2 HB2 PRO 109 - HA GLU 381 far 0 76 0 - 9.7-69.0 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 5.6-35.6 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 5.8-73.6 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 5.8-13.2 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 7.0-73.5 HB2 LEU 93 - HA GLU 81 far 0 98 0 - 9.1-19.9 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.4-16.6 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 11 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-3.9 3.7=100 QG GLN 82 - HA GLU 81 poor 16 63 40 63 3.8-6.3 4.5/2918=27, 1052/2.9=20...(7) HG2 GLU 85 - HA GLU 81 poor 8 65 53 24 2.0-9.8 1085/2916=19, 2906=6 HG2 GLU 114 - HA GLU 381 far 3 65 5 - 4.7-71.4 QG GLN 105 - HA GLU 81 far 2 89 3 - 5.2-23.4 HG2 GLU 114 - HA GLU 81 far 2 65 3 - 4.7-37.1 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 6.1-76.0 HG2 GLU 76 - HA GLU 81 far 0 57 0 - 6.1-14.9 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 7.2-69.5 QG GLN 107 - HA GLU 81 far 0 81 0 - 7.7-25.5 QG GLN 82 - HA GLU 381 far 0 63 0 - 8.7-51.3 Violated in 5 structures by 0.02 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 25 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 110 - HB2 GLU 81 far 7 93 8 - 3.9-38.7 HA GLU 81 - HB2 GLU 113 far 3 67 5 - 4.4-36.7 HD3 PRO 112 - HB2 GLU 81 far 3 65 5 - 4.5-38.7 HA2 GLY 110 - HB2 GLU 113 far 3 57 5 - 3.9-9.2 HA2 GLY 110 - HB2 GLU 413 far 1 57 3 - 4.5-77.2 HD3 PRO 112 - HB2 GLU 113 far 1 37 3 - 3.9-6.4 HD3 PRO 112 - HB2 GLU 413 far 1 37 3 - 4.3-75.9 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.1-8.6 HA2 GLY 110 - HB2 GLU 381 far 0 93 0 - 5.2-72.8 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 5.3-74.6 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 6.0-82.6 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 6.1-75.2 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 6.3-72.6 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.1-10.3 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 7.3-85.4 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 7.7-74.1 HD3 PRO 112 - HB3 GLU 60 far 0 60 0 - 8.1-27.0 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 8.2-15.4 QA GLY 128 - HB3 GLU 60 far 0 96 0 - 8.2-28.9 HA ARG 48 - HB2 GLU 413 far 0 67 0 - 8.2-70.3 HD3 PRO 98 - HB3 GLU 360 far 0 97 0 - 8.7-81.9 QA GLY 128 - HB2 GLU 113 far 0 66 0 - 9.1-24.8 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 9.1-84.3 QA GLY 128 - HB2 GLU 81 far 0 100 0 - 9.4-31.0 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 24 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB3 GLU 360 far 2 94 3 - 3.7-78.3 HB3 GLU 113 - HB2 GLU 381 far 2 81 3 - 3.6-74.4 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 4.3-38.4 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 4.4-74.8 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 4.5-36.3 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 5.1-74.0 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.2-14.5 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 5.7-30.3 HB3 GLN 101 - HB3 GLU 360 far 0 92 0 - 5.9-83.5 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.9-12.4 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 7.9-83.3 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.2-11.8 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 8.2-76.4 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 8.4-24.9 HG LEU 118 - HB3 GLU 60 far 0 96 0 - 8.5-23.7 HB2 ARG 74 - HB2 GLU 113 far 0 52 0 - 8.5-44.7 HB VAL 104 - HB3 GLU 60 far 0 63 0 - 8.7-20.4 HB2 LEU 93 - HB3 GLU 60 far 0 94 0 - 9.1-19.1 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 9.2-27.1 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.3-16.8 QB ARG 46 - HB2 GLU 413 far 0 56 0 - 9.4-48.3 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 9.8-79.0 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 33 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 96 100 100 96 2.2-3.0 3.0=82, 2906/3.0=31...(9) HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.3-3.0 3.0=84, 138/1.8=63...(17) QG GLN 82 - HB2 GLU 81 far 11 63 18 - 2.8-7.0 HG2 GLU 85 - HB2 GLU 81 far 10 65 15 - 2.6-9.2 HG2 GLU 114 - HB2 GLU 113 poor 7 37 55 34 3.2-6.5 1276/4.3=23, 1.8/2189=9 HG2 GLU 81 - HB2 GLU 113 far 3 67 5 - 3.8-40.1 HG2 GLU 114 - HB2 GLU 381 far 3 65 5 - 3.6-72.3 HG2 GLU 114 - HB2 GLU 81 far 3 65 5 - 4.2-37.7 HB2 PRO 58 - HB3 GLU 360 far 2 68 3 - 3.7-82.4 HG2 GLU 81 - HB2 GLU 413 far 2 67 3 - 4.2-77.5 HG2 GLU 85 - HB2 GLU 113 far 1 37 3 - 3.7-35.8 HG2 GLU 85 - HB2 GLU 413 far 1 37 3 - 3.9-70.8 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 4.9-76.5 HG2 GLU 76 - HB2 GLU 81 far 0 57 0 - 5.7-15.8 HG2 GLU 76 - HB2 GLU 113 far 0 31 0 - 6.1-45.4 QG GLN 105 - HB3 GLU 360 far 0 83 0 - 6.2-62.5 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 6.6-69.9 QG GLN 105 - HB2 GLU 81 far 0 89 0 - 6.7-23.1 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 6.8-14.4 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.9-9.2 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 7.0-51.8 HB2 PRO 98 - HB3 GLU 360 far 0 81 0 - 7.2-80.7 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 7.2-24.2 HG2 GLU 114 - HB2 GLU 413 far 0 37 0 - 7.6-76.8 QG GLN 107 - HB2 GLU 81 far 0 81 0 - 7.9-25.5 QG GLN 82 - HB2 GLU 413 far 0 35 0 - 8.2-52.4 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 8.2-38.2 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 8.4-77.9 HG2 GLU 60 - HB3 GLU 360 far 0 92 0 - 8.5-84.7 HG2 GLU 60 - HB2 GLU 113 far 0 61 0 - 8.7-28.7 QG GLN 105 - HB2 GLU 113 far 0 53 0 - 9.1-18.8 QG GLN 107 - HB2 GLU 413 far 0 47 0 - 9.4-55.9 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 9.8-60.7 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 19 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 110 - HB3 GLU 81 far 2 93 3 - 4.7-39.6 HA2 GLY 110 - HB3 GLU 413 far 1 40 3 - 3.4-76.4 HD3 PRO 112 - HB3 GLU 413 far 1 25 3 - 4.0-74.4 HA2 GLY 110 - HB2 ARG 74 far 0 76 0 - 5.3-48.3 HD3 PRO 112 - HB2 ARG 74 far 0 50 0 - 5.3-45.6 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 5.4-7.5 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 5.4-39.9 HA2 GLY 110 - HB3 GLU 381 far 0 93 0 - 5.4-71.7 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 5.6-35.6 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 5.6-10.5 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 5.8-73.6 HA GLU 81 - HB2 ARG 74 far 0 86 0 - 5.8-13.2 HA ARG 48 - HB3 GLU 413 far 0 47 0 - 6.5-68.8 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 6.6-76.2 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 7.0-73.5 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 8.2-26.2 QA GLY 128 - HB3 GLU 113 far 0 46 0 - 9.1-24.9 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 9.5-79.0 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 33 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 GLN 82 - HB3 GLU 81 far 2 92 3 - 3.6-5.4 QB GLU 76 - HB2 ARG 74 far 1 59 3 - 3.2-8.4 HB2 GLU 81 - HB3 GLU 413 far 1 47 3 - 3.6-74.4 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 4.3-38.4 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 4.4-74.8 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.4-6.1 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 4.5-36.3 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 5.1-13.9 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 5.1-74.0 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 5.2-12.9 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.2-14.5 QB GLU 76 - HB3 GLU 113 far 0 30 0 - 6.2-38.3 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 6.3-10.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 6.9-9.9 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 7.1-51.8 QG PRO 75 - HB3 GLU 113 far 0 25 0 - 7.1-34.9 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 7.9-83.3 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 8.1-75.6 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.2-23.6 HG LEU 93 - HB3 GLU 413 far 0 37 0 - 8.2-77.3 QB GLN 82 - HB3 GLU 413 far 0 39 0 - 8.3-49.7 HB2 PRO 109 - HB2 ARG 74 far 0 59 0 - 8.3-42.7 QG PRO 75 - HB3 GLU 413 far 0 25 0 - 8.4-50.2 HB2 GLU 113 - HB2 ARG 74 far 0 86 0 - 8.5-44.7 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 9.2-27.1 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 9.6-36.3 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 9.7-34.5 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 9.7-70.1 HB2 PRO 109 - HB3 GLU 381 far 0 76 0 - 9.8-68.8 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 9.8-79.0 HG LEU 68 - HB3 GLU 113 far 0 26 0 - 9.8-30.2 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 32 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 16 63 75 34 2.5-6.1 4.2/2919=20, 1052/3.7=11...(4) HG2 GLU 76 - HB2 ARG 74 far 8 43 18 - 3.8-10.0 HG2 GLU 85 - HB3 GLU 81 far 7 65 10 - 4.2-9.5 HG2 GLU 114 - HB3 GLU 113 far 1 25 5 - 3.4-7.6 HG2 GLU 81 - HB3 GLU 413 far 1 47 3 - 2.9-75.9 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 4.8-39.1 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 4.9-34.7 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 4.9-69.2 HG2 GLU 114 - HB3 GLU 381 far 0 65 0 - 4.9-71.1 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 5.2-38.6 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.8-15.5 HG2 GLU 76 - HB3 GLU 113 far 0 21 0 - 5.8-44.3 HG2 GLU 114 - HB3 GLU 413 far 0 25 0 - 5.9-78.0 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 5.9-71.6 HG2 GLU 76 - HB3 GLU 81 far 0 57 0 - 6.1-15.5 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 6.4-76.3 QG GLN 105 - HB3 GLU 81 far 0 89 0 - 6.7-24.4 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 6.8-23.7 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 6.8-14.2 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 7.0-53.2 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 7.1-12.1 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 7.9-79.0 HG2 GLU 114 - HB2 ARG 74 far 0 50 0 - 8.3-45.9 QG GLN 105 - HB3 GLU 413 far 0 37 0 - 8.4-59.3 HG2 GLU 60 - HB3 GLU 113 far 0 43 0 - 8.4-27.5 QG GLN 82 - HB3 GLU 413 far 0 23 0 - 8.5-51.0 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 8.5-81.0 QG GLN 107 - HB2 ARG 74 far 0 63 0 - 8.8-35.5 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 9.4-37.3 QG GLN 107 - HB3 GLU 81 far 0 81 0 - 9.5-26.2 QG GLN 105 - HB3 GLU 113 far 0 37 0 - 9.5-19.3 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): 3 out of 29 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 70 + HA GLN 71 OK 32 43 100 76 3.7-4.6 276/3.0=56, ~285=22...(5) HB2 GLU 81 + HA GLN 82 OK 23 92 30 83 4.1-5.7 2922/3.0=31, ~1062=31...(11) HG LEU 93 - HA LEU 89 poor 15 82 68 28 1.9-7.5 2.1/3278=20, ~369=5, ~853=4 QG PRO 75 - HA GLN 82 far 7 96 8 - 3.1-12.2 QG PRO 75 - HA GLN 71 far 5 53 10 - 2.6-8.6 QB GLU 76 - HA GLN 82 far 5 99 5 - 3.5-13.0 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 6.0-26.4 QB GLU 76 - HA GLN 71 far 0 56 0 - 6.1-12.9 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 6.5-29.5 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 6.8-15.1 QB GLN 82 - HA LEU 89 far 0 83 0 - 6.9-13.1 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 6.9-78.0 HB2 GLU 113 - HA GLN 382 far 0 87 0 - 7.1-71.4 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 7.5-76.1 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 7.7-70.6 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 7.9-40.3 HB2 PRO 109 - HA LEU 389 far 0 79 0 - 8.0-69.9 QB GLN 82 - HA GLN 382 far 0 100 0 - 8.1-53.5 HB2 GLU 53 - HA LEU 389 far 0 52 0 - 8.1-82.6 QB ARG 70 - HA GLN 82 far 0 83 0 - 8.4-12.9 HB2 GLU 81 - HA LEU 389 far 0 71 0 - 8.6-75.0 HB2 PRO 109 - HA GLN 82 far 0 99 0 - 9.3-36.5 HG LEU 93 - HA GLN 82 far 0 100 0 - 9.4-18.1 QG PRO 75 - HA GLN 382 far 0 96 0 - 9.5-53.2 QG PRO 75 - HA LEU 89 far 0 75 0 - 9.5-15.6 HB2 ARG 103 - HA LEU 89 far 0 82 0 - 9.5-16.5 QB ARG 70 - HA LEU 89 far 0 62 0 - 9.7-15.2 HB2 GLU 113 - HA GLN 71 far 0 45 0 - 9.9-40.6 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 20 assignments used, quality = 0.96: * QG GLN 82 + HA GLN 82 OK 90 100 100 90 2.1-3.3 3.4=83, 1056/3.0=40...(4) HG3 GLN 71 + HA GLN 71 OK 56 59 100 95 2.2-4.2 3.9=52, 272/3.0=43...(8) HG2 GLU 81 - HA GLN 82 poor 19 63 30 - 3.3-6.7 HG3 GLN 59 - HA LEU 389 far 2 82 3 - 3.0-73.9 HG2 GLU 113 - HA LEU 89 far 2 62 3 - 4.5-29.2 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.0-5.4 QG GLN 107 - HA LEU 89 far 0 80 0 - 6.3-20.5 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 6.4-17.0 QB GLU 90 - HA GLN 82 far 0 68 0 - 6.5-12.3 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 6.9-73.0 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 7.1-76.0 HG2 GLU 81 - HA LEU 389 far 0 45 0 - 7.1-77.4 QG GLN 82 - HA LEU 89 far 0 83 0 - 7.6-14.3 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 7.8-40.0 QG GLN 107 - HA LEU 389 far 0 80 0 - 8.9-52.2 QG GLN 82 - HA GLN 382 far 0 100 0 - 8.9-54.8 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 9.0-17.5 HG2 GLU 113 - HA GLN 382 far 0 83 0 - 9.3-71.1 HG2 GLU 113 - HA GLN 71 far 0 43 0 - 9.6-39.7 QG GLN 107 - HA GLN 82 far 0 99 0 - 9.6-28.4 Violated in 1 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 106 - QB GLN 82 far 0 100 0 - 6.6-27.5 HA LEU 89 - QB GLN 82 far 0 89 0 - 6.9-13.1 HA GLN 105 - QB GLN 82 far 0 81 0 - 7.3-27.1 HA GLN 82 - QB GLN 382 far 0 100 0 - 8.1-53.5 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 7 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 poor 14 63 23 - 3.6-7.0 QG GLN 82 - QB GLN 382 far 0 100 0 - 7.0-36.8 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 7.4-37.1 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 7.7-52.5 QB GLU 90 - QB GLN 82 far 0 68 0 - 7.8-11.9 HG2 GLU 113 - QB GLN 382 far 0 83 0 - 9.9-50.9 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 77 - HA MET 83 far 3 60 5 - 3.2-12.0 HG3 GLU 81 - HA MET 83 far 0 100 0 - 5.8-8.7 HG3 GLU 81 - HA MET 383 far 0 100 0 - 8.8-68.3 HG3 GLU 113 - HA MET 83 far 0 100 0 - 9.2-40.3 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 4 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.8-4.2 3.8=100 HD3 ARG 44 - HA MET 83 far 0 95 0 - 6.0-17.2 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.7-9.8 HD3 ARG 44 - HA MET 383 far 0 95 0 - 7.7-71.7 Violated in 5 structures by 0.03 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 PRO 109 - HB2 MET 83 far 0 100 0 - 8.5-36.2 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 2.2-2.8 2.9=100 HB2 CYS 69 - HB2 MET 83 far 10 99 10 - 4.8-8.5 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 6.8-15.9 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 2 out of 13 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 + HA LEU 84 OK 53 87 70 87 3.4-6.0 1639=35, 1079/2.9=26...(14) ?HB3 LEU 73 - HA LEU 84 poor 17 28 60 - 3.6-5.6 HB2 LEU 86 - HA LEU 84 far 2 98 3 - 4.2-6.8 HG2 ARG 70 - HA LEU 84 far 2 97 3 - 4.5-9.8 HB2 ARG 108 - HA LEU 84 far 0 99 0 - 5.7-34.8 QD LYS 80 - HA LEU 84 far 0 93 0 - 5.9-10.2 HG LEU 89 - HA LEU 84 far 0 73 0 - 6.2-9.9 HG3 PRO 109 - HA LEU 84 far 0 99 0 - 7.8-33.2 HB2 LEU 62 - HA LEU 84 far 0 100 0 - 8.1-11.5 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 8.4-12.6 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.0-12.4 QB ARG 48 - HA LEU 384 far 0 65 0 - 9.2-55.6 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 99 100 100 99 2.5-3.7 3.7=73, 321/2.5=52...(14) HG LEU 87 + HA LEU 84 OK 92 97 95 99 1.6-4.8 2.1/3123=62, 2.1/3124=46...(19) HG LEU 86 + HA LEU 84 OK 27 95 43 68 3.6-7.5 3075/383=24...(9) HG3 PRO 112 - HA LEU 84 far 15 100 15 - 4.0-36.7 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 6.0-74.1 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 7.3-10.3 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 7.7-10.4 Violated in 3 structures by 0.01 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 1.4-3.6 3123=76, 2.1/3124=40...(18) * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.6-2.5 816=67, 3025/2.9=45...(19) ?HB3 LEU 73 + HA LEU 84 OK 24 95 53 48 3.6-5.6 1080/2.9=14...(8) QD2 LEU 89 - HA LEU 84 far 2 100 3 - 4.3-8.8 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 4.9-8.3 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 6 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HA LYS 80 + QB LEU 84 OK 42 65 75 86 1.5-8.8 816/2.3=23, 387/3.2=18...(14) HA LEU 62 - QB LEU 84 far 0 87 0 - 5.3-10.5 HA3 GLY 94 - QB LEU 84 far 0 71 0 - 5.9-14.7 HA LEU 93 - QB LEU 84 far 0 97 0 - 7.2-12.8 HA2 GLY 94 - QB LEU 84 far 0 99 0 - 7.2-14.4 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): 2 out of 9 assignments used, quality = 0.98: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.1-2.3 2.5=88, 3022/3013=22...(14) HG LEU 87 + QB LEU 84 OK 30 97 35 88 2.5-6.1 2.1/3117=27, 2.1/3114=15...(22) HG3 PRO 112 - QB LEU 84 poor 15 100 35 44 1.8-32.3 ~8314=17, 3776/2.3=11...(8) HG3 PRO 112 - QB LEU 384 far 7 100 8 - 3.3-57.1 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.1-8.1 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 6.7-10.1 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.4-10.5 HB ILE 100 - QB LEU 84 far 0 100 0 - 7.8-19.7 HG LEU 86 - QB LEU 384 far 0 95 0 - 9.7-51.1 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 2.2-2.6 2.3=100 QD1 LEU 87 + QB LEU 84 OK 89 100 90 99 1.9-4.7 3117=61, 3123/2.5=45...(32) QD2 LEU 89 - QB LEU 84 far 5 100 5 - 2.0-8.1 QD1 LEU 65 - QB LEU 84 far 2 93 3 - 3.6-7.6 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 7.7-31.2 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 12 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 105 - HA GLU 85 far 2 63 3 - 4.7-20.6 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 5.0-30.0 QG GLU 90 - HA GLU 85 far 0 89 0 - 5.1-9.0 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 5.2-33.0 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 5.6-75.4 QB GLU 114 - HA GLU 85 far 0 98 0 - 5.9-28.8 QB GLU 114 - HA GLU 385 far 0 98 0 - 6.8-50.3 HG3 MET 83 - HA GLU 85 far 0 65 0 - 6.8-9.2 QB GLN 59 - HA GLU 385 far 0 95 0 - 7.2-52.3 HG2 PRO 109 - HA GLU 385 far 0 89 0 - 7.3-68.1 QB GLN 59 - HA GLU 85 far 0 95 0 - 9.5-16.2 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 6 assignments used, quality = 0.97: * HG3 GLU 85 + HA GLU 85 OK 97 100 100 97 2.0-3.6 1389=72, 1.8/326=70...(6) HB2 LEU 89 - HA GLU 85 lone 9 99 80 12 1.7-5.5 ~1088=7, 1144/409=3, ~1951=2 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 5.5-33.2 HG3 GLU 76 - HA GLU 85 far 0 71 0 - 8.0-18.2 HG3 GLU 114 - HA GLU 385 far 0 97 0 - 8.2-71.0 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 9.6-78.6 Violated in 10 structures by 0.08 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 9 assignments used, quality = 0.97: * HG2 GLU 85 + HA GLU 85 OK 97 100 100 97 2.2-3.7 1390=79, 1.8/325=64...(4) HG2 GLU 81 - HA GLU 85 far 5 65 8 - 4.3-12.0 QG GLN 105 - HA GLU 85 far 5 97 5 - 2.9-19.3 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 5.4-34.3 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 5.8-75.6 HG2 GLU 114 - HA GLU 385 far 0 100 0 - 6.6-70.4 HG2 GLU 76 - HA GLU 85 far 0 100 0 - 7.6-17.0 HG2 GLN 101 - HA GLU 85 far 0 90 0 - 8.2-17.2 QG GLN 105 - HA GLU 385 far 0 97 0 - 9.3-55.7 Violated in 12 structures by 0.23 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 5 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 - 7.9-28.8 HA GLU 114 - QB GLU 385 far 0 93 0 - 8.4-49.5 HA ALA 63 - QB GLU 85 far 0 63 0 - 8.8-15.6 HA ALA 63 - QB GLU 385 far 0 63 0 - 9.7-55.8 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 10 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.5 2.5=100 QG GLN 105 - QB GLU 85 far 5 97 5 - 2.0-17.6 HG2 GLU 81 - QB GLU 85 lone 3 65 38 12 2.0-8.9 4.9/3042=10, ~2914=2 HG2 GLU 81 - QB GLU 385 far 2 65 3 - 4.0-55.5 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 5.2-31.9 HG2 GLU 114 - QB GLU 385 far 0 100 0 - 5.4-50.7 HG2 GLU 76 - QB GLU 85 far 0 100 0 - 6.8-15.0 HG2 GLN 101 - QB GLU 85 far 0 90 0 - 8.3-17.1 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 8.3-54.5 QG GLN 105 - QB GLU 385 far 0 97 0 - 8.9-37.8 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 24 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 2.1-3.7 3544=63, 2.5/3552=40...(16) HG3 ARG 123 - HA ARG 103 far 2 62 3 - 3.9-13.9 QE MET 83 - HA LEU 86 far 0 98 0 - 4.9-8.5 HG3 ARG 103 - HA ARG 403 far 0 49 0 - 5.5-79.7 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.4-6.7 QD LYS 80 - HA ARG 103 far 0 45 0 - 7.0-27.2 HG3 ARG 123 - HA ARG 403 far 0 62 0 - 7.0-79.2 QB ARG 48 - HA LEU 86 far 0 87 0 - 7.3-12.7 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 8.1-31.9 QB LEU 84 - HA ARG 103 far 0 65 0 - 8.3-21.8 QD LYS 80 - HA LEU 86 far 0 76 0 - 8.3-14.1 QD LYS 80 - HA LEU 386 far 0 76 0 - 8.3-53.3 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.5-12.6 HB2 LEU 62 - HA LEU 386 far 0 96 0 - 8.7-71.2 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 8.7-17.4 HB2 ARG 108 - HA LEU 386 far 0 100 0 - 9.1-68.3 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.1-13.1 HB2 LEU 62 - HA ARG 403 far 0 62 0 - 9.2-73.5 QB LEU 84 - HA LEU 386 far 0 98 0 - 9.2-53.6 HB2 ARG 108 - HA ARG 403 far 0 69 0 - 9.3-75.5 HB3 GLU 53 - HA ARG 403 far 0 40 0 - 10.0-74.9 HB2 ARG 108 - HA LEU 86 far 0 100 0 - 10.0-30.7 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 17 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...(17) HG2 ARG 103 + HA ARG 103 OK 37 38 100 98 2.3-4.1 1.8/3544=64, 4.1=51...(14) HB3 ARG 124 - HA ARG 103 far 2 67 3 - 4.4-18.9 HB ILE 100 - HA ARG 403 far 2 65 3 - 1.5-77.9 HB ILE 100 - HA ARG 103 far 2 65 3 - 4.3-8.4 HG2 ARG 123 - HA ARG 103 far 1 57 3 - 4.4-14.2 HG2 ARG 103 - HA ARG 403 far 1 38 3 - 4.0-80.4 HG LEU 87 - HA LEU 86 far 0 100 0 - 4.8-7.1 HB3 ARG 124 - HA ARG 403 far 0 67 0 - 6.4-72.1 HG2 ARG 123 - HA ARG 403 far 0 57 0 - 6.6-78.5 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 7.2-35.4 QB ARG 48 - HA LEU 86 far 0 76 0 - 7.3-12.7 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.9-9.3 HG3 PRO 112 - HA LEU 386 far 0 90 0 - 8.8-73.2 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 8.8-22.4 HG LEU 84 - HA ARG 103 far 0 61 0 - 9.9-27.0 HB3 GLU 53 - HA ARG 403 far 0 58 0 - 10.0-74.9 Violated in 7 structures by 0.04 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.3-4.1 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): 1 out of 20 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.4-3.9 827=100, 2.1/337=43...(16) QD1 LEU 122 - HA ARG 103 poor 17 49 35 - 3.2-7.4 QD2 LEU 122 - HA ARG 103 poor 14 47 30 - 3.2-8.5 QQG VAL 104 - HA ARG 103 far 9 54 18 - 4.1-5.1 QD1 ILE 100 - HA ARG 403 far 3 64 5 - 2.6-50.7 QQG VAL 104 - HA ARG 403 far 3 54 5 - 3.1-30.8 QG2 ILE 100 - HA ARG 403 far 2 64 3 - 3.3-47.9 QD1 ILE 100 - HA ARG 103 far 2 64 3 - 4.0-8.0 QD1 LEU 122 - HA ARG 403 far 1 49 3 - 4.0-49.5 QD2 LEU 122 - HA ARG 403 far 1 47 3 - 4.1-47.9 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 4.7-8.1 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 4.7-10.1 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 5.3-7.7 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 5.6-13.2 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 6.7-15.8 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 6.9-48.8 QQG VAL 104 - HA LEU 86 far 0 87 0 - 7.3-15.9 QD1 LEU 122 - HA LEU 386 far 0 81 0 - 8.0-35.8 QD2 LEU 122 - HA LEU 386 far 0 78 0 - 9.3-34.1 Violated in 15 structures by 0.27 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HA GLU 76 - HB2 LEU 86 far 0 100 0 - 8.8-16.8 HA3 GLY 39 - HB2 LEU 86 far 0 81 0 - 9.5-22.2 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 6 assignments used, quality = 0.98: * HG LEU 86 + HB2 LEU 86 OK 98 100 100 98 2.4-3.0 3.0=82, 2.1/3055=44...(13) HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.4-7.5 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.6-9.6 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 6.9-13.0 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 7.4-22.9 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 8.3-37.3 Violated in 9 structures by 0.10 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 2.0-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG2 VAL 77 - HB2 LEU 86 far 2 100 3 - 4.2-13.1 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 5.6-15.1 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.9-8.8 QQG VAL 104 - HB2 LEU 86 far 0 87 0 - 7.9-17.4 QD1 LEU 122 - HB2 LEU 386 far 0 81 0 - 9.7-34.0 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 5 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 57 100 58 99 5.6-6.6 3160/3.6=77, ~1107=53...(11) HG3 GLU 60 - HA LEU 387 far 0 65 0 - 7.6-74.9 QG GLU 125 - HA LEU 387 far 0 76 0 - 7.9-40.7 HG2 GLU 41 - HA LEU 87 far 0 97 0 - 10.0-21.0 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 9 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.7-4.3 3.7=88, 2.1/847=75...(13) HG LEU 86 + HA LEU 87 OK 59 100 65 91 3.0-6.5 3076/2.9=39, 3075/377=27...(13) HG2 GLN 91 - HA LEU 87 far 8 60 13 - 2.8-7.0 QB ARG 48 - HA LEU 87 far 0 68 0 - 5.3-8.8 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 5.7-34.3 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.0-9.5 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 9.0-19.0 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 9.0-73.0 QB ARG 48 - HA LEU 387 far 0 68 0 - 9.2-57.2 Violated in 7 structures by 0.12 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-4.1 4.0=87, 2.1/847=84...(15) QD2 LEU 89 - HA LEU 87 far 12 100 13 - 5.0-7.6 QD1 LEU 65 - HA LEU 87 poor 8 93 28 31 4.0-7.6 1123/3.6=12, 837/3.0=10...(5) QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.4-7.8 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 6.9-13.0 QD2 LEU 45 - HA LEU 387 far 0 97 0 - 9.1-43.2 Violated in 7 structures by 0.05 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: * QD2 LEU 87 + HA LEU 87 OK 99 100 100 99 1.6-4.1 4.0=99 HG LEU 65 - HA LEU 87 far 9 76 13 - 4.1-9.9 Violated in 4 structures by 0.02 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 6.3-18.7 HA ALA 95 - HB2 LEU 87 far 0 100 0 - 6.5-13.6 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): 3 out of 10 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 86 + HB2 LEU 87 OK 43 100 45 96 2.4-7.5 2.1/3052=55, 3076/4.0=36...(14) HG LEU 84 + HB2 LEU 87 OK 23 97 25 94 3.1-8.9 3.7/3131=30, 2992/3.1=23...(17) HG3 PRO 112 - HB2 LEU 87 poor 19 95 20 - 2.8-35.1 HG2 GLN 91 - HB2 LEU 87 far 6 60 10 - 3.9-7.9 QB ARG 48 - HB2 LEU 87 far 2 68 3 - 5.2-11.1 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 7.3-57.1 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 7.9-74.8 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 8.2-20.1 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 9.5-13.8 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 7 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 48 100 50 97 3.7-7.0 8320/4.0=33, 3109/3.1=28...(21) QD1 LEU 65 - HB2 LEU 87 poor 16 93 28 61 2.8-8.3 837/1.8=11, 8282/3143=9...(15) ?HB3 LEU 73 - HB2 LEU 87 far 5 95 5 - 3.5-7.9 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 5.9-8.5 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 6.6-12.6 QD2 LEU 45 - HB2 LEU 387 far 0 97 0 - 8.2-44.1 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB2 LEU 87 poor 17 76 23 - 4.1-9.9 ?HB3 LEU 73 - HB2 LEU 87 far 10 100 10 - 3.5-7.9 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 5 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 99 100 100 99 3.7-5.6 4.0/376=47, ~1119=44...(19) QG GLU 125 - HA VAL 388 far 0 85 0 - 7.5-44.8 QB GLN 107 - HA VAL 88 far 0 73 0 - 8.4-24.1 QG GLU 99 - HA VAL 388 far 0 92 0 - 9.7-51.8 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-3.2 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 6.6-18.7 QG1 VAL 119 - HA VAL 388 far 0 87 0 - 7.3-42.0 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.0-4.0 3.0=100 HD3 PRO 126 - HB2 PRO 426 far 0 80 0 - 7.9-82.3 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 88 far 4 87 5 - 4.8-20.2 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 7.4-15.5 QG1 VAL 119 - HB VAL 388 far 0 87 0 - 8.5-43.6 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 15 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 85 - HA LEU 89 far 15 99 15 - 4.3-8.3 HG3 GLU 85 - HA GLN 82 poor 9 80 28 39 3.3-8.5 3037/385=33, ~3042=9 HG3 GLU 76 - HA GLN 82 far 0 66 0 - 5.7-15.6 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 6.7-12.0 HG2 PRO 58 - HA LEU 389 far 0 100 0 - 7.6-72.5 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 8.0-29.0 HG3 GLU 114 - HA GLN 82 far 0 82 0 - 8.5-39.5 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 8.7-72.8 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 9.3-74.8 HB VAL 119 - HA LEU 389 far 0 100 0 - 9.5-70.9 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.6-19.8 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.8-16.2 HG3 GLU 114 - HA GLN 382 far 0 82 0 - 9.9-68.2 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 9.9-13.4 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 23 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.1-3.8 2.1/856=89, 2.1/859=74...(10) QB LEU 84 - HA GLN 82 far 9 54 18 - 3.4-6.9 HG3 PRO 109 - HA LEU 89 lone 6 89 43 17 3.6-27.2 3266/364=6, 3183/856=4...(4) QB LEU 84 - HA LEU 89 far 6 73 8 - 2.2-8.5 HB3 ARG 108 - HA LEU 89 far 4 78 5 - 4.8-28.4 HB2 ARG 78 - HA GLN 82 far 2 43 5 - 4.6-11.2 HG LEU 89 - HA GLN 82 far 2 83 3 - 4.6-11.5 QD LYS 80 - HA GLN 382 far 2 77 3 - 3.8-49.0 HG3 PRO 109 - HA LEU 389 far 0 89 0 - 5.8-71.5 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 6.2-76.3 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.3-8.6 QD LYS 80 - HA LEU 89 far 0 97 0 - 6.4-16.8 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 6.9-11.5 HB3 ARG 108 - HA LEU 389 far 0 78 0 - 7.6-72.1 HB3 ARG 108 - HA GLN 82 far 0 58 0 - 8.0-37.3 HB2 ARG 78 - HA LEU 89 far 0 60 0 - 8.1-18.5 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 8.2-14.7 HG3 PRO 109 - HA GLN 82 far 0 67 0 - 9.3-36.1 HG3 ARG 103 - HA LEU 89 far 0 96 0 - 9.6-17.0 QB LEU 84 - HA GLN 382 far 0 54 0 - 9.8-53.8 QB LEU 84 - HA LEU 389 far 0 73 0 - 9.8-58.0 Violated in 1 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 1.9-3.8 859=85, 2.1/856=79...(8) QD2 LEU 93 + HA LEU 89 OK 39 87 80 56 1.6-7.5 1147/3.6=18, 3278=17...(8) QD1 LEU 89 - HA GLN 82 far 2 83 3 - 4.8-10.2 HG LEU 73 - HA GLN 82 far 0 54 0 - 6.1-10.2 QD2 LEU 93 - HA GLN 82 far 0 66 0 - 7.3-14.0 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 7.3-49.4 HG LEU 73 - HA LEU 89 far 0 73 0 - 7.9-13.1 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 9.4-51.3 Violated in 3 structures by 0.02 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 13 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.7-3.5 856=100, 2.1/859=56...(11) QD1 LEU 65 - HA LEU 89 poor 14 90 23 70 4.0-8.0 2361/3177=24...(6) QD1 LEU 84 - HA GLN 82 far 4 82 5 - 3.3-7.4 QD1 LEU 87 - HA LEU 89 far 2 100 3 - 4.2-8.3 QD1 LEU 84 - HA LEU 89 far 2 100 3 - 4.6-9.9 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 4.9-10.6 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 5.8-9.7 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 9.0-44.6 QD2 LEU 89 - HA GLN 382 far 0 83 0 - 9.2-47.3 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 9.7-50.2 QD1 LEU 65 - HA GLN 82 far 0 69 0 - 9.9-13.3 Violated in 7 structures by 0.07 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 59 - HB2 LEU 389 far 2 83 3 - 4.4-72.7 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 6.7-12.0 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 6.8-25.2 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 8.0-27.1 HA ALA 115 - HB2 LEU 389 far 0 100 0 - 8.1-68.6 QA GLY 106 - HB2 LEU 89 far 0 90 0 - 8.3-22.1 HA ALA 116 - HB2 LEU 389 far 0 97 0 - 9.4-70.7 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.6-13.5 QA GLY 106 - HB2 LEU 389 far 0 90 0 - 9.7-51.2 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 10.0-16.6 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 11 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HB2 LEU 89 poor 15 73 20 - 1.7-8.4 HG3 PRO 109 - HB2 LEU 89 far 7 89 8 - 4.9-28.5 HB2 LEU 62 - HB2 LEU 389 far 2 81 3 - 5.2-74.8 QD LYS 80 - HB2 LEU 89 far 0 97 0 - 6.0-15.9 HB3 ARG 108 - HB2 LEU 89 far 0 78 0 - 6.6-29.8 HG3 PRO 109 - HB2 LEU 389 far 0 89 0 - 7.0-70.1 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 7.7-56.8 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 7.9-13.2 HB3 ARG 108 - HB2 LEU 389 far 0 78 0 - 8.2-70.8 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 5 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 93 + HB2 LEU 89 OK 26 87 43 71 3.7-6.8 4.4/1175=29...(7) HG LEU 73 - HB2 LEU 89 far 0 73 0 - 7.6-12.4 QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 9.4-52.5 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 15 100 15 - 3.5-8.4 QD1 LEU 84 - HB2 LEU 89 far 2 100 3 - 4.5-9.9 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.5-8.8 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 8.2-49.2 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 9.1-47.4 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 9.8-47.2 QD2 LEU 45 - HB2 LEU 89 far 0 99 0 - 9.9-15.2 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 7 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 GLN 59 - HA GLU 390 far 4 78 5 - 3.8-70.2 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 7.3-28.3 HG3 GLN 59 - HA GLU 90 far 0 78 0 - 8.7-20.6 QG GLN 82 - HA GLU 90 far 0 68 0 - 9.0-15.6 HG2 GLU 113 - HA GLU 390 far 0 99 0 - 9.6-72.2 HG3 GLN 64 - HA GLU 390 far 0 97 0 - 9.9-80.2 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.9 3.4=100 HB2 GLU 60 - HA GLU 390 far 5 93 5 - 4.6-73.2 QB GLN 59 - HA GLU 390 far 4 57 8 - 1.6-50.7 QB GLU 85 - HA GLU 90 far 2 89 3 - 4.9-9.3 QB GLN 59 - HA GLU 90 far 0 57 0 - 6.6-17.5 QG GLU 53 - HA GLU 390 far 0 95 0 - 8.8-59.4 HB2 LEU 118 - HA GLU 390 far 0 85 0 - 8.8-62.0 QB GLU 67 - HA GLU 90 far 0 87 0 - 9.3-15.2 QB GLU 114 - HA GLU 390 far 0 68 0 - 9.4-48.4 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.7-24.0 HB3 GLN 64 - HA GLU 390 far 0 100 0 - 9.9-79.7 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 5 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HA2 GLY 39 - QB GLU 90 far 0 71 0 - 7.4-20.1 HA LEU 96 - QB GLU 90 far 0 60 0 - 9.8-12.4 HA ALA 43 - QB GLU 90 far 0 97 0 - 9.9-17.0 HA ALA 42 - QB GLU 90 far 0 78 0 - 10.0-19.0 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 14 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 9 89 10 - 3.8-7.9 QB GLN 59 - QB GLU 390 far 4 57 8 - 3.2-33.1 HB2 GLU 60 - QB GLU 390 far 2 93 3 - 4.1-52.9 QB GLN 59 - QB GLU 90 far 0 57 0 - 6.8-15.5 QB GLU 114 - QB GLU 90 far 0 68 0 - 7.1-23.1 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.0-12.1 QG GLU 53 - QB GLU 390 far 0 95 0 - 8.3-40.8 QB GLU 67 - QB GLU 390 far 0 87 0 - 8.5-40.1 HB3 GLN 64 - QB GLU 390 far 0 100 0 - 8.6-58.8 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.7-12.4 QB GLU 67 - QB GLU 90 far 0 87 0 - 9.1-13.1 HG3 PRO 40 - QB GLU 90 far 0 60 0 - 9.9-18.9 QB GLU 114 - QB GLU 390 far 0 68 0 - 10.0-31.0 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 12 100 13 - 4.7-7.5 QG ARG 124 - HA GLN 391 far 0 100 0 - 5.8-40.8 HB3 ARG 108 - HA GLN 91 far 0 71 0 - 8.8-27.0 HB3 MET 83 - HA GLN 91 far 0 81 0 - 9.6-15.8 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 7 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.7-3.9 3.6=100 HG3 PRO 112 - HA GLN 91 far 2 90 3 - 4.8-28.0 QB ARG 66 - HA GLN 91 far 2 76 3 - 2.4-11.4 HG LEU 84 - HA GLN 91 far 0 85 0 - 6.6-14.1 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.7-9.6 HB2 LEU 122 - HA GLN 391 far 0 97 0 - 7.3-63.0 HG3 PRO 112 - HA GLN 391 far 0 90 0 - 9.8-75.2 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 13 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 3.6-4.3 4.8=100 HA GLN 59 - QB GLN 91 far 5 93 5 - 4.3-12.6 HA PRO 112 - QB GLN 91 far 2 97 3 - 4.4-24.8 HA PRO 112 - QB GLN 391 far 2 97 3 - 5.9-53.0 HA ARG 46 - QB GLN 391 far 2 97 3 - 6.2-55.8 HA ARG 46 - QB GLN 91 far 2 97 3 - 6.3-11.8 HB3 SER 111 - QB GLN 91 far 2 73 3 - 5.5-26.9 HA GLN 59 - QB GLN 391 far 0 93 0 - 7.0-52.3 HB3 SER 111 - QB GLN 391 far 0 73 0 - 8.1-53.9 QA GLY 106 - QB GLN 391 far 0 87 0 - 8.8-32.7 QA GLY 127 - QB GLN 391 far 0 100 0 - 9.2-24.2 HA GLN 105 - QB GLN 91 far 0 100 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HG LEU 87 - QB GLN 91 poor 11 60 35 52 3.8-6.5 2.1/3218=16, 3.7/838=10...(10) HG3 PRO 112 - QB GLN 91 far 2 90 3 - 2.2-26.5 QB ARG 66 - QB GLN 91 far 2 76 3 - 3.5-8.4 HG LEU 84 - QB GLN 91 far 0 85 0 - 6.9-10.6 HG3 PRO 112 - QB GLN 391 far 0 90 0 - 7.2-55.7 HB2 LEU 122 - QB GLN 391 far 0 97 0 - 8.0-44.7 HB ILE 100 - QB GLN 91 far 0 76 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 6.1-12.3 HA CYS 69 - HA PHE 92 far 0 93 0 - 9.1-13.1 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 3 out of 11 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.6-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 67 95 78 91 3.1-24.9 3746/3238=35, 108/2.5=34...(10) HA GLN 91 + HB2 PHE 92 OK 27 76 38 95 5.1-5.9 3.6/429=59, 2.9/1158=57...(7) HA PRO 112 - HB2 PHE 392 far 12 95 13 - 3.1-76.7 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 6.4-77.7 HA GLN 105 - HB2 PHE 392 far 0 85 0 - 6.7-76.6 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 7.1-28.7 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 7.3-18.2 QA GLY 121 - HB2 PHE 392 far 0 90 0 - 7.6-47.5 HA ILE 100 - HB2 PHE 92 far 0 87 0 - 7.9-14.5 HA ILE 100 - HB2 PHE 392 far 0 87 0 - 9.2-73.3 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): 2 out of 14 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 GLN 101 + HA LEU 93 OK 31 83 55 68 1.7-7.1 4065/3332=35...(8) HG LEU 122 - HA LEU 393 far 2 100 3 - 4.7-69.6 HB3 PRO 112 - HA LEU 93 far 2 78 3 - 3.3-23.3 HG LEU 118 - HA LEU 393 far 0 100 0 - 5.4-71.5 HB3 GLU 125 - HA LEU 393 far 0 100 0 - 6.7-66.6 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 7.1-79.4 HG LEU 118 - HA LEU 93 far 0 100 0 - 7.2-17.1 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 7.3-12.4 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 7.7-10.7 QB ARG 46 - HA LEU 93 far 0 99 0 - 7.9-16.7 HB3 GLN 101 - HA LEU 393 far 0 83 0 - 8.4-78.7 HG LEU 122 - HA LEU 93 far 0 100 0 - 9.1-17.6 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 9.9-21.8 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 15 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.7 874=89, 2.1/881=82...(16) HB3 GLU 60 - HA LEU 393 far 0 99 0 - 5.8-80.9 QB GLU 54 - HA LEU 393 far 0 81 0 - 6.3-60.3 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 7.0-11.7 QB ARG 123 - HA LEU 393 far 0 76 0 - 7.1-50.3 HB3 GLU 60 - HA LEU 93 far 0 99 0 - 7.6-17.0 HB2 GLU 53 - HA LEU 393 far 0 76 0 - 7.7-85.5 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 7.7-19.9 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 8.0-12.3 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 8.8-72.5 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 9.0-22.9 QB ARG 123 - HA LEU 93 far 0 76 0 - 9.0-16.7 QB GLU 54 - HA LEU 93 far 0 81 0 - 9.6-13.5 HB2 ARG 103 - HA LEU 393 far 0 100 0 - 9.9-73.3 HB2 GLU 53 - HA LEU 93 far 0 76 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 1.8-3.9 3.8=100 HB3 LEU 96 + HA LEU 93 OK 89 92 98 99 1.7-5.1 3.1/3332=67, 3.1/3260=44...(18) QD1 LEU 118 - HA LEU 93 far 7 100 8 - 5.1-15.6 QG1 VAL 88 - HA LEU 93 far 3 63 5 - 3.6-8.1 QD1 LEU 118 - HA LEU 393 far 2 100 3 - 4.9-42.6 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 6.1-14.5 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 6.5-41.8 QD1 LEU 93 - HA LEU 393 far 0 100 0 - 10.0-49.7 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 1.7-3.5 881=100, 2.1/389=51...(21) QD1 LEU 89 - HA LEU 93 far 4 87 5 - 4.6-9.2 Violated in 4 structures by 0.05 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.7-3.0 2.9=100 HA2 GLY 94 + HB2 LEU 93 OK 97 100 100 97 4.2-5.4 2.9/1176=60, ~1178=40...(10) HA LEU 62 - HB2 LEU 93 far 0 60 0 - 7.0-11.3 HA LEU 84 - HB2 LEU 93 far 0 97 0 - 7.0-13.2 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 9.4-79.1 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 13 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 60 - HB2 LEU 393 far 5 99 5 - 3.7-78.3 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.5-21.6 QB GLU 54 - HB2 LEU 393 far 0 81 0 - 7.1-57.9 QB ARG 123 - HB2 LEU 393 far 0 76 0 - 7.9-48.0 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 8.4-24.9 HB2 GLU 53 - HB2 LEU 393 far 0 76 0 - 8.5-82.9 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 8.8-14.3 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 9.0-13.7 HB3 GLU 60 - HB2 LEU 93 far 0 99 0 - 9.1-19.1 QB ARG 123 - HB2 LEU 93 far 0 76 0 - 9.5-18.2 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 9.5-69.9 QG PRO 75 - HB2 LEU 93 far 0 97 0 - 10.0-18.7 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 96 + HB2 LEU 93 OK 22 92 25 95 4.6-7.7 3.1/3258=33, 390/2.9=23...(22) QG1 VAL 88 - HB2 LEU 93 far 3 63 5 - 1.7-8.0 QD1 LEU 118 - HB2 LEU 93 far 2 100 3 - 5.0-17.0 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 5.9-40.5 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 6.9-15.8 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 7.5-39.6 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 9.9-49.6 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 3 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 poor 9 87 28 40 2.7-7.9 ~3270=11, ~3266=9...(7) HG LEU 73 - HB2 LEU 93 far 0 99 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 43 - HA ALA 95 far 0 100 0 - 5.9-15.4 QG ARG 48 - HA ALA 95 far 0 99 0 - 6.2-10.6 QB ALA 95 - HA ALA 395 far 0 100 0 - 6.9-52.6 QG ARG 66 - HA ALA 95 far 0 81 0 - 8.6-14.0 HG LEU 45 - HA ALA 95 far 0 100 0 - 9.5-17.4 QG ARG 48 - HA ALA 395 far 0 99 0 - 9.9-56.6 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 6.0-9.4 HA PRO 38 - QB ALA 95 far 0 73 0 - 6.7-22.3 HA ALA 95 - QB ALA 395 far 0 100 0 - 6.9-52.6 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): 2 out of 9 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 OK 46 71 75 87 2.8-6.0 4095=29, 3.9/3433=25...(10) QG GLN 105 - HA PRO 98 far 0 100 0 - 5.3-9.7 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 7.2-81.9 HG2 GLU 60 - HA PRO 398 far 0 99 0 - 7.7-80.2 HG2 GLN 101 - HA PRO 398 far 0 71 0 - 8.0-81.7 HB2 PRO 98 - HA PRO 398 far 0 100 0 - 8.4-82.6 QG GLN 105 - HA PRO 398 far 0 100 0 - 9.1-60.3 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 15 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 54 - HA PRO 398 far 8 60 13 - 1.6-65.0 QB ARG 123 - HA PRO 398 far 7 92 8 - 2.8-56.1 HG LEU 93 - HA PRO 98 far 2 99 3 - 4.4-12.9 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 5.0-9.8 QB ARG 123 - HA PRO 98 far 0 92 0 - 5.5-18.8 HB2 GLU 53 - HA PRO 398 far 0 92 0 - 6.0-81.7 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 6.3-79.6 QB GLU 54 - HA PRO 98 far 0 60 0 - 6.5-14.5 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.5-9.2 HB3 GLU 60 - HA PRO 398 far 0 90 0 - 6.7-82.6 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 7.1-84.3 HB VAL 104 - HA PRO 398 far 0 76 0 - 8.1-82.8 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.7-25.0 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 10.0-17.9 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 4 assignments used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 98 - HA PRO 398 far 0 100 0 - 6.2-83.8 HA ALA 116 - HA PRO 398 far 0 65 0 - 8.2-81.2 HA ALA 116 - HA PRO 98 far 0 65 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 2 out of 8 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 OK 21 97 55 39 3.9-5.7 ~3444=13, ~3445=13...(4) HA GLU 99 - HB2 PRO 398 far 0 97 0 - 5.3-82.0 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 6.5-8.8 HA ARG 103 - HB2 PRO 398 far 0 81 0 - 6.5-80.9 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 7.2-11.3 HA PRO 98 - HB2 PRO 398 far 0 100 0 - 8.4-82.6 HA ALA 102 - HB2 PRO 398 far 0 60 0 - 8.4-82.2 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 16 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 123 - HB2 PRO 398 far 9 92 10 - 2.8-58.2 QB GLU 54 - HB2 PRO 398 far 5 60 8 - 2.9-63.5 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 4.6-20.6 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 4.7-81.8 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 5.3-11.9 HB2 GLU 53 - HB2 PRO 398 far 0 92 0 - 5.3-80.0 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 5.5-15.5 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 6.2-15.3 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 7.0-11.5 HB3 GLU 60 - HB2 PRO 398 far 0 90 0 - 7.2-80.7 HB3 PRO 98 - HB2 PRO 398 far 0 100 0 - 7.4-83.2 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 7.6-81.2 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 8.9-70.3 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 9.2-25.7 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 9.8-19.1 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 4 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 98 - HB2 PRO 398 far 0 100 0 - 5.9-82.1 HA ALA 116 - HB2 PRO 98 far 0 65 0 - 8.2-19.3 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 9.4-80.9 Violated in 16 structures by 0.06 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 2 out of 17 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 22 97 45 50 3.9-5.7 ~3444=15, ~3445=14...(5) HA GLU 99 - HB3 PRO 398 far 2 97 3 - 4.2-80.3 HA ALA 102 - HB VAL 404 far 2 37 5 - 4.0-81.4 HA ALA 102 - HB VAL 104 far 1 37 3 - 4.7-7.3 HA GLU 99 - HB VAL 104 far 0 69 0 - 4.9-10.4 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.6-6.0 HA ARG 103 - HB VAL 404 far 0 53 0 - 5.7-77.7 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.4-8.8 HA PRO 98 - HB VAL 104 far 0 74 0 - 6.5-9.2 HA PRO 98 - HB3 PRO 398 far 0 100 0 - 7.1-84.3 HA ARG 103 - HB3 PRO 398 far 0 81 0 - 7.4-79.3 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 7.9-14.1 HA PRO 98 - HB VAL 404 far 0 74 0 - 8.1-82.8 HA ALA 102 - HB3 PRO 398 far 0 60 0 - 8.2-83.0 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 8.4-11.4 HA GLU 99 - HB VAL 404 far 0 69 0 - 8.4-78.4 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 18 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB VAL 104 far 2 74 3 - 4.1-6.9 HG2 GLN 101 - HB VAL 104 far 1 45 3 - 3.7-7.6 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 4.4-8.5 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 4.6-80.4 QG GLN 105 - HB VAL 404 far 0 74 0 - 5.4-59.0 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 5.6-14.8 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 6.6-81.9 HG2 GLU 60 - HB VAL 104 far 0 72 0 - 6.9-20.4 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 7.0-11.5 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.0-11.5 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 7.1-81.2 HB2 PRO 98 - HB3 PRO 398 far 0 100 0 - 7.4-83.2 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 7.6-81.2 HG2 GLU 85 - HB VAL 104 far 0 70 0 - 7.8-23.1 HG2 GLN 101 - HB3 PRO 398 far 0 71 0 - 7.9-81.8 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 8.3-13.5 HG2 GLU 60 - HB3 PRO 398 far 0 99 0 - 8.3-80.7 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 98 - HB3 PRO 398 far 3 100 3 - 5.0-83.9 HA ALA 116 - HB VAL 104 far 1 41 3 - 4.7-13.3 HA ALA 116 - HB VAL 404 far 0 41 0 - 5.9-80.0 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 6.1-82.4 HA ALA 116 - HB3 PRO 98 far 0 65 0 - 6.6-19.7 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 9.2-11.4 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 9.7-81.9 Violated in 6 structures by 0.04 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 27 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 68 - HA PHE 50 far 6 84 8 - 3.5-9.3 QB GLU 99 - HA GLU 399 lone 2 100 25 9 2.0-62.6 417=3, 3453/3.6=2...(4) HB3 PRO 97 - HA GLU 399 far 2 97 3 - 2.4-79.3 QB GLU 54 - HA GLU 399 far 2 63 3 - 1.9-61.0 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 4.9-7.1 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.0-8.1 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 5.1-8.3 QB GLU 54 - HA PHE 350 far 0 47 0 - 5.5-55.9 QB GLU 54 - HA PHE 50 far 0 47 0 - 5.5-13.9 QB GLU 54 - HA GLU 99 far 0 63 0 - 5.6-15.3 HB3 PRO 58 - HA GLU 399 far 0 60 0 - 6.1-77.7 QG PRO 126 - HA PHE 350 far 0 61 0 - 6.4-41.7 QG PRO 126 - HA GLU 99 far 0 78 0 - 6.5-19.5 HG3 GLN 101 - HA GLU 399 far 0 99 0 - 7.0-78.1 QG PRO 38 - HA GLU 99 far 0 100 0 - 7.2-36.3 HB2 GLU 113 - HA PHE 350 far 0 45 0 - 7.7-73.7 HB3 PRO 58 - HA PHE 50 far 0 45 0 - 8.3-14.3 HB2 GLU 125 - HA PHE 350 far 0 77 0 - 8.9-61.3 HB2 GLN 101 - HA GLU 399 far 0 97 0 - 8.9-75.6 HB2 GLU 125 - HA GLU 399 far 0 95 0 - 9.4-76.3 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 9.5-19.2 HB3 PRO 58 - HA GLU 99 far 0 60 0 - 9.5-17.6 QG PRO 126 - HA GLU 399 far 0 78 0 - 9.5-54.9 HB2 GLU 41 - HA PHE 50 far 0 84 0 - 9.5-18.5 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 9.6-15.8 HB3 PRO 58 - HA PHE 350 far 0 45 0 - 9.7-72.1 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.8-3.4 3.4=100 QG GLU 99 - HA GLU 399 lone 4 100 20 18 1.7-62.7 3450/3.6=5, 1411=4...(7) HB2 LEU 87 - HA PHE 50 far 0 79 0 - 6.5-12.6 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 7.8-23.2 HG3 GLU 60 - HA PHE 350 far 0 72 0 - 8.0-78.1 HB VAL 88 - HA PHE 50 far 0 74 0 - 8.2-12.3 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 8.4-13.5 HB2 PRO 126 - HA PHE 350 far 0 52 0 - 8.5-57.3 Violated in 5 structures by 0.01 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.4 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 6 45 13 - 3.9-4.9 HA GLU 99 - QB GLU 399 lone 3 100 25 11 2.0-62.6 3.6/3453=3, 415=2...(4) HA PRO 98 - QB GLU 399 far 0 97 0 - 4.5-59.4 HA PRO 98 - QB GLU 99 far 0 97 0 - 4.9-5.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 5.5-8.7 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 5.8-76.7 HA ALA 102 - QB GLU 399 far 0 85 0 - 5.9-59.0 HA PHE 50 - HB2 GLU 413 far 0 54 0 - 7.7-73.7 HA ARG 74 - HB2 GLU 113 far 0 43 0 - 9.3-43.1 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 10 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 1.9-2.1 2.1=100 QG GLU 99 - QB GLU 399 lone 2 100 23 8 1.8-44.3 3450/4.0=2, 1411/2.5=1...(5) HB VAL 88 - HB2 GLU 413 far 0 49 0 - 7.0-77.5 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 7.2-31.9 HB2 LEU 87 - HB2 GLU 113 far 0 53 0 - 7.3-33.5 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 7.6-18.7 HG3 GLU 60 - QB GLU 399 far 0 90 0 - 8.0-56.9 HB2 PRO 126 - QB GLU 399 far 0 68 0 - 9.5-54.2 QG GLU 99 - HB2 GLU 113 far 0 59 0 - 9.7-23.0 HG3 GLU 60 - HB2 GLU 113 far 0 48 0 - 9.8-27.2 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 11 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 75 87 88 99 1.8-5.5 3548=74, 1.8/3549=64...(24) HG2 ARG 123 - HA ILE 100 far 10 99 10 - 3.9-14.9 HB ILE 100 - HA ILE 400 far 8 100 8 - 2.5-80.1 HG2 ARG 103 - HA ILE 400 far 2 87 3 - 3.2-79.5 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 5.5-15.1 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 5.6-77.7 HB3 GLU 53 - HA ILE 100 far 0 73 0 - 9.3-16.5 HG2 GLN 91 - HA ILE 400 far 0 76 0 - 9.6-68.4 HB3 ARG 124 - HA ILE 400 far 0 90 0 - 9.6-71.4 HB3 GLU 53 - HA ILE 400 far 0 73 0 - 9.9-77.3 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 3 out of 11 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 1.9-3.1 3.2=90, 3.0/2732=42...(28) QD1 ILE 100 + HA ILE 100 OK 82 83 100 99 1.9-4.1 2732=57, 2.1/424=48...(22) QQG VAL 104 + HA ILE 100 OK 28 63 60 74 3.1-6.1 3.2/737=33, 1.9/3455=24...(15) QD1 ILE 100 - HA ILE 400 far 10 83 13 - 3.4-51.8 QG2 ILE 100 - HA ILE 400 far 10 100 10 - 3.0-49.7 QD2 LEU 118 - HA ILE 100 far 7 92 8 - 3.2-12.7 HB3 LEU 96 - HA ILE 400 far 2 83 3 - 2.0-75.7 QQG VAL 104 - HA ILE 400 far 2 63 3 - 4.1-32.4 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.9-8.5 QG1 VAL 88 - HA ILE 100 far 0 99 0 - 7.8-15.3 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 9.1-48.2 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 4 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 2.1-3.9 3.9=100 HB3 LEU 122 + HA ILE 100 OK 24 99 45 54 2.8-12.6 3.1/4005=36, ~3994=10...(7) HG12 ILE 100 - HA ILE 400 far 5 100 5 - 4.3-81.1 HB3 LEU 122 - HA ILE 400 far 5 99 5 - 3.3-75.6 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-4.2 3.9=87, 2.1/2732=73...(21) HG13 ILE 100 - HA ILE 400 far 8 100 8 - 4.7-82.0 HG3 LYS 80 - HA ILE 100 far 0 100 0 - 9.2-28.6 Violated in 2 structures by 0.04 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 5 out of 11 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 99 100 100 99 1.9-4.1 2732=68, 2.1/424=48...(22) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 1.9-3.1 3.2=90, 3.0/2732=42...(29) QD1 LEU 122 + HA ILE 100 OK 52 97 78 69 1.7-10.1 4005=31, 4007/3551=18...(14) QQG VAL 104 + HA ILE 100 OK 45 99 60 77 3.1-6.1 3.2/737=33, 1.9/3455=24...(15) QD2 LEU 122 + HA ILE 100 OK 33 96 60 58 1.8-11.5 2.1/4005=28...(13) QD1 ILE 100 - HA ILE 400 far 13 100 13 - 3.4-51.8 QG2 ILE 100 - HA ILE 400 far 8 83 10 - 3.0-49.7 QD1 LEU 122 - HA ILE 400 far 7 97 8 - 2.2-48.9 QD2 LEU 122 - HA ILE 400 far 7 96 8 - 3.5-47.2 QQG VAL 104 - HA ILE 400 far 2 99 3 - 4.1-32.4 QG1 VAL 88 - HA ILE 100 far 0 65 0 - 7.8-15.3 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.0 3.0=100 HA ILE 100 - HB ILE 400 far 15 100 15 - 2.5-80.1 HA PHE 92 - HB ILE 100 far 0 87 0 - 6.1-12.9 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 4 out of 11 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 98 2.1-3.2 3.2=78, 2732/3.0=32...(17) HB3 LEU 96 + HB ILE 100 OK 37 83 48 93 2.8-7.9 3.1/3463=26, 3.1/3464=24...(25) QQG VAL 104 + HB ILE 100 OK 27 63 60 72 2.5-7.1 3591/3463=16, ~1676=12...(18) QD1 ILE 100 - HB ILE 400 far 12 83 15 - 1.8-49.9 HB3 LEU 96 - HB ILE 400 far 2 83 3 - 3.5-78.5 QG2 ILE 100 - HB ILE 400 lone 2 100 20 8 2.4-51.5 1613/3457=3, 1614/3378=1, 625=1 QQG VAL 104 - HB ILE 400 far 2 63 3 - 3.8-34.4 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 4.6-12.9 QG1 VAL 88 - HB ILE 100 far 0 99 0 - 6.3-14.6 QD2 LEU 118 - HB ILE 400 far 0 92 0 - 9.4-46.3 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.0 2.9=100 HG12 ILE 100 - HB ILE 400 far 8 100 8 - 3.4-82.3 HB3 LEU 122 - HB ILE 100 far 2 99 3 - 4.6-13.1 HB3 LEU 122 - HB ILE 400 far 0 99 0 - 5.8-73.3 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 2 assignments used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 100 - HB ILE 400 far 5 100 5 - 4.5-81.2 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 11 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 98 100 100 98 2.1-3.2 3.2=78, 2732/3.0=38...(18) 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 47 99 60 79 2.5-7.1 3591/3463=25...(18) QD1 LEU 122 + HB ILE 100 OK 24 97 55 44 1.8-11.3 4005/3.0=21, 3994/4.0=8...(8) QD2 LEU 122 - HB ILE 100 far 17 96 18 - 1.8-12.0 QG2 ILE 100 - HB ILE 400 poor 17 83 20 - 2.4-51.5 QD1 ILE 100 - HB ILE 400 far 15 100 15 - 1.8-49.9 QD1 LEU 122 - HB ILE 400 far 7 97 8 - 3.4-47.0 QQG VAL 104 - HB ILE 400 far 2 99 3 - 3.8-34.4 QD2 LEU 122 - HB ILE 400 far 2 96 3 - 4.2-45.3 QG1 VAL 88 - HB ILE 100 far 0 65 0 - 6.3-14.6 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 13 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.1-4.2 4089=62, 1.8/434=58...(34) HG3 GLN 101 - HA GLN 401 far 0 100 0 - 4.7-82.2 HB2 GLN 101 - HA GLN 401 far 0 100 0 - 4.9-81.2 HB3 PRO 97 - HA GLN 401 far 0 78 0 - 5.9-80.9 QB GLU 99 - HA GLN 401 far 0 97 0 - 6.0-56.8 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 6.1-8.9 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 6.6-80.8 QB GLU 99 - HA GLN 101 far 0 97 0 - 6.6-7.9 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 6.8-11.3 QG PRO 126 - HA GLN 101 far 0 97 0 - 7.1-21.2 QG PRO 38 - HA GLN 101 far 0 97 0 - 7.8-31.8 HB3 PRO 38 - HA GLN 101 far 0 76 0 - 9.2-34.4 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 9 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.0-3.8 656=86, 1.8/4089=68...(32) HG2 GLN 101 - HA GLN 401 far 0 98 0 - 5.4-82.8 QG GLU 99 - HA GLN 401 far 0 65 0 - 5.6-58.2 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 5.7-80.1 QG GLU 99 - HA GLN 101 far 0 65 0 - 5.9-8.1 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 7.4-12.2 HG3 GLU 60 - HA GLN 101 far 0 97 0 - 7.4-16.9 HG2 GLU 85 - HA GLN 101 far 0 71 0 - 9.3-18.6 HG3 GLU 60 - HA GLN 401 far 0 97 0 - 9.4-82.5 Violated in 3 structures by 0.04 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 101 - HB2 GLN 401 far 5 100 5 - 4.9-81.2 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 13 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.2-3.0 3.0=87, 3511/1.8=63...(26) QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.4-8.5 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 5.7-57.1 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 5.8-78.8 HG3 GLU 60 - HB2 GLU 125 far 0 78 0 - 7.2-25.5 HG2 GLN 101 - HB2 GLN 401 far 0 98 0 - 7.6-82.0 HG2 GLN 101 - HB2 GLU 425 far 0 80 0 - 8.2-70.2 HG3 GLU 60 - HB2 GLN 401 far 0 97 0 - 8.2-83.5 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 8.5-56.6 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 8.5-14.4 HG2 GLU 85 - HB2 GLN 101 far 0 71 0 - 8.6-19.4 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 9.2-17.0 HG3 GLU 60 - HB2 GLN 101 far 0 97 0 - 9.8-18.2 Violated in 4 structures by 0.02 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 5 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 102 - HA ALA 402 far 3 100 3 - 4.2-50.6 QB ALA 55 - HA ALA 402 far 0 95 0 - 5.4-53.1 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 6.6-14.7 HB3 LEU 118 - HA ALA 402 far 0 83 0 - 7.5-75.3 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 9 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 - QB ALA 102 poor 13 85 60 26 2.8-5.8 2033/2.9=19, 3.6/1794=5 HA PRO 98 - QB ALA 102 poor 7 60 50 24 2.5-4.9 3437/2.9=9, 3448=9...(4) HA GLU 99 - QB ALA 402 far 2 85 3 - 3.8-51.0 HA ALA 102 - QB ALA 402 far 0 100 0 - 4.2-50.6 HA PRO 98 - QB ALA 402 far 0 60 0 - 5.3-50.7 HA PHE 50 - QB ALA 42 far 0 63 0 - 7.2-14.0 HA PRO 98 - QB ALA 42 far 0 33 0 - 9.0-26.5 HA GLN 64 - QB ALA 342 far 0 60 0 - 9.9-40.5 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 22 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=98, 3.0/3544=40...(19) HB2 ARG 103 - HA ARG 403 far 5 100 5 - 4.1-81.6 HB3 PRO 126 - HA ARG 103 far 2 93 3 - 4.3-22.6 QB ARG 123 - HA ARG 103 far 0 78 0 - 5.0-13.9 QB GLN 82 - HA LEU 86 far 0 69 0 - 5.2-9.2 HG LEU 93 - HA ARG 103 far 0 100 0 - 6.8-14.2 HG LEU 93 - HA LEU 86 far 0 69 0 - 6.9-12.6 QB ARG 123 - HA ARG 403 far 0 78 0 - 7.0-57.8 QB GLU 54 - HA ARG 403 far 0 78 0 - 7.1-60.2 QB GLU 76 - HA LEU 86 far 0 68 0 - 7.3-16.0 HB3 PRO 98 - HA ARG 403 far 0 99 0 - 7.4-79.3 HG LEU 93 - HA ARG 403 far 0 100 0 - 7.4-72.8 QG PRO 75 - HA LEU 86 far 0 65 0 - 7.4-13.4 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 7.8-12.2 QB GLU 54 - HA ARG 103 far 0 78 0 - 8.3-18.0 HB3 GLU 60 - HA ARG 403 far 0 98 0 - 8.3-77.6 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 8.4-11.4 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 8.6-70.2 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 8.7-13.2 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 9.3-33.6 QG PRO 75 - HA LEU 386 far 0 65 0 - 9.6-56.7 HB2 PRO 109 - HA ARG 403 far 0 100 0 - 9.9-76.3 Violated in 12 structures by 0.01 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 21 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-2.9 3.0=100 HG LEU 122 - HA ARG 403 far 2 85 3 - 4.2-78.1 HB3 ARG 103 - HA ARG 403 far 0 100 0 - 4.9-80.8 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 5.0-18.0 HB3 GLU 125 - HA ARG 403 far 0 83 0 - 5.1-74.9 HG LEU 122 - HA ARG 103 far 0 85 0 - 5.4-10.6 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 6.0-19.0 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 7.0-10.6 QB ALA 61 - HA ARG 403 far 0 78 0 - 7.1-44.7 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 7.1-12.4 HG LEU 118 - HA ARG 403 far 0 85 0 - 7.3-78.6 HG LEU 118 - HA ARG 103 far 0 85 0 - 7.4-12.4 HB3 GLU 113 - HA LEU 86 far 0 69 0 - 7.5-32.4 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 7.8-72.5 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 7.8-34.7 HB2 ARG 124 - HA ARG 403 far 0 87 0 - 8.0-70.8 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 8.5-71.8 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 9.1-14.6 HB2 LEU 93 - HA ARG 403 far 0 92 0 - 9.2-70.0 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 9.2-32.0 HB3 PRO 109 - HA ARG 103 far 0 60 0 - 10.0-14.2 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 13 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-3.9 3552=94, 2.5/3544=74...(16) QD ARG 103 - HA ARG 403 far 5 100 5 - 4.0-59.2 HD3 PRO 97 - HA ARG 403 far 2 99 3 - 4.8-76.7 QD ARG 124 - HA ARG 103 far 2 76 3 - 2.4-17.6 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 7.8-18.2 HD2 ARG 108 - HA LEU 86 far 0 38 0 - 7.9-33.9 HD2 ARG 108 - HA ARG 403 far 0 65 0 - 8.5-73.1 HD2 ARG 108 - HA LEU 386 far 0 38 0 - 8.6-70.9 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 8.6-10.8 HA LEU 73 - HA LEU 86 far 0 65 0 - 8.7-10.4 QD ARG 124 - HA ARG 403 far 0 76 0 - 8.8-51.4 HB2 PHE 50 - HA LEU 86 far 0 58 0 - 9.7-14.1 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 9.8-16.2 Violated in 2 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 8 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 103 - HB2 ARG 403 far 8 100 8 - 4.1-81.6 HA LEU 118 - HB2 ARG 403 far 2 97 3 - 4.5-77.3 HA PRO 98 - HB2 ARG 103 far 2 81 3 - 5.0-9.8 HA PRO 98 - HB2 ARG 403 far 0 81 0 - 6.3-79.6 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.4-11.8 HA2 GLY 57 - HB2 ARG 403 far 0 68 0 - 7.2-80.3 HA2 GLY 57 - HB2 ARG 103 far 0 68 0 - 8.8-15.0 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 8 assignments used, quality = 0.88: * HG2 ARG 103 + HB2 ARG 103 OK 88 100 100 88 2.2-2.8 3.0=66, 4.1/443=22...(12) HB2 LEU 122 - HB2 ARG 103 far 14 92 15 - 2.9-9.9 HB ILE 100 - HB2 ARG 103 far 7 87 8 - 2.6-7.2 HG2 ARG 103 - HB2 ARG 403 far 3 100 3 - 2.8-80.8 HG2 ARG 123 - HB2 ARG 103 far 2 97 3 - 3.0-12.2 HB ILE 100 - HB2 ARG 403 far 2 87 3 - 3.9-78.8 HB2 LEU 122 - HB2 ARG 403 far 0 92 0 - 4.2-77.7 HG2 ARG 123 - HB2 ARG 403 far 0 97 0 - 4.6-78.9 Violated in 2 structures by 0.04 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.0-3.4 3.4=100 QD ARG 103 - HB2 ARG 403 far 8 100 8 - 2.1-59.6 QD ARG 124 - HB2 ARG 103 far 2 76 3 - 4.1-16.9 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.3-8.8 HD3 PRO 97 - HB2 ARG 403 far 0 99 0 - 7.2-77.5 QD ARG 124 - HB2 ARG 403 far 0 76 0 - 7.5-51.7 HD2 ARG 108 - HB2 ARG 403 far 0 65 0 - 9.6-73.7 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 13 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 109 - HA VAL 104 far 5 71 8 - 4.0-9.5 HB VAL 104 - HA VAL 404 far 5 100 5 - 1.5-80.3 HB3 GLN 101 - HA VAL 404 far 2 92 3 - 4.8-77.9 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 5.5-9.3 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 5.6-20.5 HB2 PRO 109 - HA VAL 404 far 0 71 0 - 6.6-78.6 QB ARG 123 - HA VAL 404 far 0 99 0 - 6.7-55.4 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.0-12.6 HB3 PRO 98 - HA VAL 104 far 0 76 0 - 7.8-12.9 QG PRO 75 - HA VAL 104 far 0 81 0 - 8.0-28.6 HB3 PRO 98 - HA VAL 404 far 0 76 0 - 9.1-81.8 QB ARG 70 - HA VAL 104 far 0 95 0 - 9.6-26.9 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 11 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 1.9-2.3 2.3=100 QG2 ILE 100 - HA VAL 104 poor 19 63 45 68 3.1-9.0 3.2/3480=23, 1676/3.0=14...(15) QD2 LEU 122 - HA VAL 104 far 15 100 15 - 2.0-9.7 QD1 LEU 122 - HA VAL 104 poor 14 100 60 24 1.7-7.7 726/3.0=8, 3994/3572=8...(7) QQG VAL 104 - HA VAL 404 far 8 100 8 - 1.8-32.8 QD1 LEU 122 - HA VAL 404 far 5 100 5 - 3.8-47.4 QD1 ILE 100 - HA VAL 104 far 2 99 3 - 3.2-7.6 QD2 LEU 122 - HA VAL 404 far 0 100 0 - 4.4-45.7 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 5.3-50.3 QG2 ILE 100 - HA VAL 404 far 0 63 0 - 6.1-50.1 QG2 VAL 77 - HA VAL 104 far 0 93 0 - 9.6-29.1 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 20 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-3.0 3.0=100 HA VAL 104 - HB VAL 404 far 5 100 5 - 1.5-80.3 HD2 PRO 97 - HB3 PRO 398 far 1 53 3 - 4.2-81.7 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 5.9-84.0 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 6.4-9.8 HA GLU 113 - HB VAL 104 far 0 100 0 - 7.2-16.0 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.4-13.6 HA VAL 104 - HB3 PRO 98 far 0 74 0 - 7.8-12.9 HD2 PRO 126 - HB3 PRO 398 far 0 45 0 - 8.0-72.3 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 8.0-81.9 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 8.0-80.5 HA LEU 62 - HB VAL 104 far 0 90 0 - 8.0-19.0 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.1-8.7 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 8.1-12.2 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 8.2-13.4 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 8.2-14.9 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 8.7-19.7 HA VAL 104 - HB3 PRO 398 far 0 74 0 - 9.1-81.8 HA ARG 66 - HB VAL 104 far 0 100 0 - 9.3-23.5 HA LYS 80 - HB VAL 104 far 0 99 0 - 9.4-26.5 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 2 out of 20 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QG2 ILE 100 + HB VAL 104 OK 25 63 65 61 1.6-8.3 1609/3589=19...(12) QD1 ILE 100 - HB VAL 104 far 17 99 18 - 1.9-7.1 QD1 LEU 122 - HB VAL 104 poor 15 100 63 24 2.4-9.6 726/728=8, 4005/3455=8...(6) QQG VAL 104 - HB VAL 404 far 10 100 10 - 2.4-33.8 QD2 LEU 122 - HB VAL 104 far 7 100 8 - 3.6-11.4 QD2 LEU 122 - HB3 PRO 398 far 7 73 10 - 3.6-46.7 QD1 LEU 122 - HB VAL 404 far 5 100 5 - 3.5-46.7 QD1 ILE 100 - HB3 PRO 398 far 4 71 5 - 3.8-51.2 QD1 ILE 100 - HB VAL 404 far 2 99 3 - 4.1-49.6 QG2 ILE 100 - HB3 PRO 398 far 2 39 5 - 1.9-52.2 QD2 LEU 122 - HB3 PRO 98 far 2 73 3 - 2.2-17.9 QD1 LEU 122 - HB3 PRO 98 far 2 74 3 - 3.9-16.4 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 4.5-48.3 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 4.8-9.4 QG2 ILE 100 - HB VAL 404 far 0 63 0 - 5.2-51.2 QD2 LEU 122 - HB VAL 404 far 0 100 0 - 5.2-45.0 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 5.6-9.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 6.1-8.6 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 7.1-34.6 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 18 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 105 - HA GLN 405 far 3 100 3 - 2.9-60.3 HB2 LEU 118 - HA GLN 105 far 2 68 3 - 2.4-12.5 QB GLU 85 - HA GLN 105 far 2 63 3 - 3.6-21.2 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 4.5-10.8 HB3 PRO 58 - HA GLN 405 far 0 83 0 - 5.2-79.5 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 5.3-70.8 QG PRO 126 - HA GLN 105 far 0 65 0 - 6.0-21.4 QB GLN 59 - HA GLN 405 far 0 92 0 - 6.6-58.4 QB GLU 114 - HA GLN 105 far 0 85 0 - 6.7-14.6 HB2 PRO 112 - HA GLN 105 far 0 100 0 - 7.3-18.7 QB PRO 75 - HA GLN 105 far 0 99 0 - 7.5-28.5 QG PRO 126 - HA GLN 405 far 0 65 0 - 8.3-47.5 QB GLU 114 - HA GLN 405 far 0 85 0 - 9.4-56.1 HG2 PRO 109 - HA GLN 405 far 0 97 0 - 9.5-74.9 HG3 PRO 97 - HA GLN 105 far 0 100 0 - 9.6-15.2 HB3 PRO 58 - HA GLN 105 far 0 83 0 - 9.7-18.2 QB GLN 59 - HA GLN 105 far 0 92 0 - 9.9-19.3 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 9 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-3.3 3.4=84, 1215/3.0=48...(11) HG2 GLN 101 - HA GLN 105 far 5 68 8 - 4.3-11.6 QG GLN 105 - HA GLN 405 far 5 100 5 - 4.1-60.3 HB2 PRO 58 - HA GLN 405 far 2 99 3 - 4.3-78.8 HG2 GLU 85 - HA GLN 105 far 2 97 3 - 3.4-24.2 HG2 GLU 81 - HA GLN 105 far 0 89 0 - 7.1-28.4 HG2 GLN 101 - HA GLN 405 far 0 68 0 - 8.5-81.6 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 9.3-17.3 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 9.7-14.9 Violated in 2 structures by 0.01 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 18 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 51 78 100 66 3.5-4.4 4.5=31, 3606/2.1=19...(7) HA GLN 105 - QB GLN 405 far 3 100 3 - 2.9-60.3 QA GLY 127 - QB GLN 405 far 0 99 0 - 4.9-31.8 QA GLY 106 - QB GLN 405 far 0 78 0 - 4.9-41.2 HA GLN 82 - QB GLN 105 far 0 81 0 - 5.5-25.2 QA GLY 121 - QB GLN 405 far 0 100 0 - 5.6-35.5 HA PHE 92 - QB GLN 405 far 0 85 0 - 5.7-56.6 QA GLY 127 - QB GLN 105 far 0 99 0 - 6.4-21.4 HA PRO 112 - QB GLN 105 far 0 99 0 - 6.5-15.8 HA GLN 59 - QB GLN 405 far 0 87 0 - 7.1-61.0 HA PHE 92 - QB GLN 105 far 0 85 0 - 8.2-16.8 QA GLY 121 - QB GLN 105 far 0 100 0 - 8.4-14.1 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.6-16.8 HA GLN 91 - QB GLN 405 far 0 100 0 - 9.3-52.9 HD2 PRO 75 - QB GLN 105 far 0 68 0 - 9.3-30.3 HB3 SER 79 - QB GLN 105 far 0 76 0 - 9.5-28.0 HB3 SER 111 - QB GLN 105 far 0 83 0 - 9.6-17.2 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 11 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 9 68 13 - 2.4-10.5 QG GLN 105 - QB GLN 405 far 5 100 5 - 1.9-42.5 HB2 PRO 58 - QB GLN 405 far 2 99 3 - 3.2-60.8 HG2 GLU 85 - QB GLN 105 far 2 97 3 - 2.7-21.4 HG2 GLN 101 - QB GLN 405 far 0 68 0 - 5.9-61.4 HG2 GLU 81 - QB GLN 105 far 0 89 0 - 7.0-25.8 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.1-12.8 HG2 GLU 60 - QB GLN 405 far 0 99 0 - 9.1-60.2 HB2 PRO 98 - QB GLN 405 far 0 100 0 - 9.1-60.7 HG2 GLU 60 - QB GLN 105 far 0 99 0 - 9.5-20.9 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 3 out of 30 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 + HA ARG 108 OK 40 61 90 73 3.6-4.9 4.8=28, 3616/3.8=22...(12) HB2 GLN 64 + HA ALA 61 OK 21 84 30 83 3.2-6.2 264/71=30, 3.0/2349=27...(8) QB GLN 107 - HA GLN 407 far 5 100 5 - 1.5-58.7 QB GLN 107 - HA ARG 408 far 2 61 3 - 4.0-54.3 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 4.9-24.4 QG GLU 125 - HA GLN 407 far 0 100 0 - 5.0-53.3 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.1-10.0 HB VAL 88 - HA ALA 61 far 0 67 0 - 6.2-11.2 HB VAL 119 - HA ARG 408 far 0 30 0 - 7.0-74.9 HB VAL 88 - HA ARG 108 far 0 37 0 - 7.4-32.3 QG GLU 125 - HA GLN 107 far 0 100 0 - 7.9-20.0 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 8.0-76.8 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 8.1-13.1 HG2 PRO 97 - HA ALA 61 far 0 85 0 - 8.2-14.1 HG3 GLU 76 - HA ARG 108 far 0 51 0 - 8.3-42.1 QG GLU 125 - HA ARG 408 far 0 60 0 - 8.6-48.6 HB VAL 88 - HA GLN 107 far 0 73 0 - 8.6-28.1 HB VAL 119 - HA ALA 61 far 0 54 0 - 8.6-18.5 HB VAL 119 - HA ARG 108 far 0 30 0 - 8.8-13.7 HB VAL 119 - HA GLN 107 far 0 60 0 - 8.9-13.3 HB VAL 88 - HA ARG 408 far 0 37 0 - 8.9-74.3 HB2 PRO 126 - HA GLN 407 far 0 95 0 - 8.9-67.5 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 9.2-80.3 HB2 PRO 126 - HA ARG 108 far 0 53 0 - 9.2-27.3 HB2 LEU 87 - HA ALA 61 far 0 57 0 - 9.6-14.3 HG3 GLU 114 - HA GLN 407 far 0 60 0 - 9.7-73.6 HB2 LEU 87 - HA ARG 108 far 0 31 0 - 9.7-34.0 HB VAL 119 - HA GLN 407 far 0 60 0 - 9.9-78.4 HB VAL 119 - HA ALA 361 far 0 54 0 - 9.9-74.5 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 16 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.5 3.4=100 QG GLN 107 - HA ARG 108 poor 17 61 28 - 3.2-6.3 QG GLN 107 - HA GLN 407 far 5 100 5 - 1.8-60.6 QG GLN 107 - HA ARG 408 far 3 61 5 - 2.2-55.9 HG2 GLU 81 - HA ARG 108 far 1 42 3 - 4.5-37.3 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 5.9-78.2 HG2 GLU 81 - HA GLN 107 far 0 81 0 - 6.3-33.1 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 6.5-26.4 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.0-9.9 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 7.2-80.1 HG3 GLN 59 - HA GLN 407 far 0 97 0 - 7.5-79.3 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 8.2-76.3 QG GLN 82 - HA ARG 108 far 0 58 0 - 9.2-35.6 QG GLN 82 - HA GLN 107 far 0 99 0 - 9.3-31.9 HG2 GLU 113 - HA ARG 108 far 0 33 0 - 9.4-14.0 HG2 GLU 113 - HA GLN 107 far 0 65 0 - 9.5-17.9 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 11 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 85 96 100 89 3.6-4.9 4.8=46, 3.8/3616=33...(13) HA GLN 107 - QB GLN 407 far 5 100 5 - 1.5-58.7 HA ARG 108 - QB GLN 407 far 5 96 5 - 4.0-54.3 HA LEU 122 - QB GLN 107 far 2 89 3 - 4.8-9.6 HB2 SER 111 - QB GLN 407 far 0 87 0 - 5.8-51.7 HA LEU 122 - QB GLN 407 far 0 89 0 - 5.9-52.9 HB2 SER 111 - QB GLN 107 far 0 87 0 - 6.4-12.3 HA PRO 75 - QB GLN 107 far 0 78 0 - 6.6-33.6 HA ARG 123 - QB GLN 107 far 0 100 0 - 7.9-13.4 HA ARG 123 - QB GLN 407 far 0 100 0 - 8.0-54.0 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 7 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 1.9-2.0 2.1=100 QG GLN 107 - QB GLN 407 far 5 100 5 - 2.9-42.2 HG2 GLU 81 - QB GLN 107 far 0 81 0 - 5.4-29.0 HG2 GLU 113 - QB GLN 107 far 0 65 0 - 7.0-14.7 HG3 GLN 59 - QB GLN 407 far 0 97 0 - 8.1-59.1 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 8.4-53.2 QG GLN 82 - QB GLN 107 far 0 99 0 - 9.3-27.9 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 18 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 109 - HA PRO 409 far 5 100 5 - 2.0-76.2 QG PRO 75 - HA PRO 109 far 2 100 3 - 4.8-36.0 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 6.7-10.1 HB VAL 104 - HA PRO 109 far 0 71 0 - 6.7-10.7 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 6.9-74.3 QB GLU 76 - HA PRO 109 far 0 100 0 - 7.3-38.5 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.4-22.2 HB3 PRO 126 - HA PRO 109 far 0 98 0 - 7.7-23.8 HB2 GLU 81 - HA PRO 109 far 0 76 0 - 8.1-35.1 HG LEU 93 - HA PRO 409 far 0 99 0 - 8.2-72.5 QB ARG 70 - HA PRO 109 far 0 96 0 - 8.3-34.1 HB2 GLU 81 - HA PRO 409 far 0 76 0 - 8.7-69.9 HB VAL 104 - HA PRO 409 far 0 71 0 - 8.9-77.5 HB2 ARG 103 - HA PRO 409 far 0 100 0 - 8.9-76.6 QB ARG 123 - HA PRO 409 far 0 89 0 - 9.0-52.7 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 9.1-13.7 QB GLN 82 - HA PRO 109 far 0 99 0 - 10.0-35.6 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 15 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 96 100 100 96 3.9-4.0 3.8=89, 1254/560=25...(6) QB GLU 114 + HA PRO 109 OK 95 99 98 99 1.9-4.5 3856=65, 3857/553=44...(13) HB2 LEU 118 - HA PRO 109 poor 18 92 30 64 3.5-8.4 3.1/3924=47, ~3689=19, ~3685=16 HG2 PRO 109 - HA PRO 409 far 8 100 8 - 3.3-75.1 QB GLU 114 - HA PRO 409 far 2 99 3 - 2.2-56.7 HB2 LEU 118 - HA PRO 409 far 2 92 3 - 4.8-72.0 QB PRO 75 - HA PRO 109 far 0 89 0 - 6.4-36.0 HB2 PRO 112 - HA PRO 409 far 0 99 0 - 6.6-72.1 QB GLU 85 - HA PRO 409 far 0 89 0 - 7.1-48.6 QB GLU 85 - HA PRO 109 far 0 89 0 - 7.3-29.6 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.6-12.1 QB GLN 59 - HA PRO 109 far 0 100 0 - 8.2-25.7 QB GLN 105 - HA PRO 409 far 0 97 0 - 8.8-57.0 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.4-10.6 QB GLN 59 - HA PRO 409 far 0 100 0 - 9.6-59.4 Violated in 2 structures by 0.02 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 109 - HA PRO 409 far 5 100 5 - 3.6-75.7 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 6 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 2.3-2.7 2.3=100 HA PRO 109 - HB2 PRO 409 far 5 100 5 - 2.0-76.2 HA PRO 109 - HB3 PRO 126 far 0 98 0 - 7.7-23.8 HA PRO 126 - HB2 PRO 109 far 0 71 0 - 9.0-20.4 HA SER 79 - HB2 PRO 109 far 0 89 0 - 9.7-39.5 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 22 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 60 99 83 74 1.6-5.0 3856/2.3=21, 3.9/3704=19...(13) HB2 LEU 118 - HB2 PRO 109 far 7 92 8 - 2.6-6.5 QB GLU 114 - HB2 PRO 409 far 2 99 3 - 3.9-56.7 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 4.9-18.6 HB2 LEU 118 - HB2 PRO 409 far 0 92 0 - 5.1-72.3 HG2 PRO 109 - HB2 PRO 409 far 0 100 0 - 5.2-75.2 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 5.5-21.7 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 6.3-28.3 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.8-12.2 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 7.2-24.2 QB GLU 114 - HB3 PRO 126 far 0 95 0 - 7.4-21.0 HB2 GLU 60 - HB2 PRO 109 far 0 83 0 - 8.0-29.0 HB2 PRO 112 - HB2 PRO 409 far 0 99 0 - 8.1-72.3 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 8.2-59.7 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 8.3-57.1 QB PRO 75 - HB2 PRO 109 far 0 89 0 - 8.3-34.4 QB GLU 85 - HB2 PRO 409 far 0 89 0 - 8.3-48.7 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.3-10.8 QB GLN 105 - HB3 PRO 426 far 0 93 0 - 8.6-47.0 HG3 PRO 97 - HB2 PRO 109 far 0 99 0 - 8.7-19.9 HG3 PRO 98 - HB3 PRO 426 far 0 97 0 - 8.7-70.6 Violated in 11 structures by 0.13 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 109 - HB2 PRO 409 far 3 100 3 - 4.7-75.8 HD2 PRO 109 - HB3 PRO 126 far 0 98 0 - 9.3-24.5 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 13 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 2 93 3 - 4.3-37.9 HA GLU 113 - HA3 GLY 410 far 2 81 3 - 3.1-76.0 HA LYS 80 - HA3 GLY 110 far 0 60 0 - 4.7-40.7 QA GLY 128 - HA3 GLY 110 far 0 85 0 - 5.4-27.2 HA2 GLY 110 - HA3 GLY 410 far 0 100 0 - 6.4-73.7 HA GLU 81 - HA3 GLY 410 far 0 93 0 - 6.5-72.6 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.6-7.2 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 7.5-10.7 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 7.5-73.1 HA ARG 66 - HA3 GLY 110 far 0 85 0 - 8.3-37.5 HD3 PRO 58 - HA3 GLY 110 far 0 100 0 - 8.4-24.6 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 4 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 poor 17 60 43 68 3.8-5.8 1.8/3722=31, 3.0/3730=16...(8) HA3 GLY 110 - HA2 GLY 410 far 0 100 0 - 6.4-73.7 HB2 SER 111 - HA2 GLY 410 far 0 60 0 - 6.6-74.3 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 21 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 109 - HA PRO 112 far 17 99 18 - 4.1-7.6 QB GLU 114 - HA PRO 112 far 7 90 8 - 4.8-6.2 QB GLN 59 - HA PRO 112 far 2 96 3 - 4.6-22.1 QB GLU 114 - HA PRO 412 far 2 90 3 - 4.9-54.5 HB3 PRO 58 - HA PRO 112 far 2 76 3 - 4.8-21.3 HB3 PRO 58 - HA PRO 412 far 2 76 3 - 5.1-77.2 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.7-30.3 QB GLN 59 - HA PRO 412 far 0 96 0 - 5.8-56.7 QB GLU 85 - HA PRO 412 far 0 71 0 - 6.3-53.3 QB GLN 105 - HA PRO 112 far 0 100 0 - 6.5-15.8 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 6.7-26.0 HG2 PRO 109 - HA PRO 412 far 0 99 0 - 6.9-72.8 QB PRO 75 - HA PRO 112 far 0 98 0 - 7.7-35.2 HB2 LEU 118 - HA PRO 412 far 0 76 0 - 8.0-68.6 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 8.2-10.5 QB GLU 67 - HA PRO 112 far 0 73 0 - 8.5-31.4 QB PRO 75 - HA PRO 412 far 0 98 0 - 8.9-51.1 HG3 PRO 97 - HA PRO 112 far 0 100 0 - 9.1-19.0 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 9.6-77.5 QB GLU 67 - HA PRO 412 far 0 73 0 - 9.7-54.0 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 CYS 69 - HA PRO 112 far 2 63 3 - 5.8-34.3 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 19 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 2 93 3 - 5.0-5.8 HA GLN 59 - HB2 PRO 112 far 2 73 3 - 5.0-25.5 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.0-24.4 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 5.1-26.5 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 5.6-76.6 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 5.6-78.7 HB3 SER 79 - HB2 PRO 112 far 0 89 0 - 7.1-41.7 HA GLN 105 - HB2 PRO 112 far 0 99 0 - 7.3-18.7 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 7.5-17.5 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 8.3-17.0 HD2 PRO 75 - HB2 PRO 112 far 0 83 0 - 8.4-41.0 HA GLN 91 - HB2 PRO 412 far 0 97 0 - 8.5-74.4 QA GLY 121 - HB2 PRO 412 far 0 100 0 - 8.7-48.0 QA GLY 106 - HB2 PRO 112 far 0 63 0 - 9.3-16.8 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 9.6-77.5 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 9.7-78.7 HA PHE 92 - HB3 PRO 38 far 0 78 0 - 9.7-25.8 HA GLN 82 - HB2 PRO 412 far 0 65 0 - 9.7-72.5 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 4 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 CYS 69 - HB2 PRO 112 far 2 63 3 - 4.6-34.6 HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 9.2-70.5 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.5-77.2 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 20 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 113 - HA ARG 66 far 3 58 5 - 4.0-34.3 HG LEU 68 - HA ARG 66 far 0 37 0 - 5.1-8.6 HB2 GLU 81 - HA GLU 413 far 0 100 0 - 5.4-74.9 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 6.0-75.5 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 6.2-34.8 HG LEU 93 - HA GLU 413 far 0 83 0 - 6.8-78.0 QB GLU 76 - HA GLU 113 far 0 68 0 - 6.9-36.6 HG LEU 93 - HA GLU 113 far 0 83 0 - 7.0-22.3 QB GLU 76 - HA ARG 66 far 0 32 0 - 7.1-14.3 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.3-8.9 QB GLU 99 - HA GLU 113 far 0 60 0 - 7.4-21.1 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 7.5-15.9 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 7.7-83.4 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 8.5-25.2 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 8.6-73.5 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.7-13.4 HB2 PRO 109 - HA ARG 66 far 0 32 0 - 9.4-32.3 HG LEU 93 - HA ARG 66 far 0 41 0 - 9.5-15.3 HG LEU 68 - HA GLU 113 far 0 76 0 - 9.8-29.2 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 12 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.8 1431=100, 1.8/1429=63...(15) HG3 GLU 113 - HA ARG 66 far 4 58 8 - 4.3-35.1 HG3 GLU 67 - HA ARG 66 far 1 26 3 - 3.7-7.2 HB2 MET 83 - HA ARG 66 far 0 57 0 - 5.6-10.8 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.2-20.9 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 6.3-77.7 HG3 GLU 81 - HA GLU 413 far 0 100 0 - 6.4-75.1 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 6.7-74.5 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 7.0-36.5 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 8.0-77.8 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 8.3-16.5 HG3 GLU 67 - HA GLU 113 far 0 57 0 - 8.4-33.7 Violated in 10 structures by 0.15 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 18 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-3.7 1429=100, 1.8/1431=82...(18) HG2 GLU 113 - HA ARG 66 far 6 58 10 - 3.6-33.6 HG3 GLN 59 - HA GLU 413 far 2 90 3 - 4.8-79.3 HG3 GLN 59 - HA GLU 113 far 2 90 3 - 5.1-24.6 QG GLN 107 - HA GLU 113 far 0 65 0 - 5.6-13.7 QB GLU 90 - HA ARG 66 far 0 56 0 - 6.1-9.9 QB GLU 90 - HA GLU 113 far 0 99 0 - 6.3-25.0 QG GLN 107 - HA ARG 66 far 0 31 0 - 6.5-26.3 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.0-10.3 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 7.1-73.4 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.2-10.0 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 7.7-78.4 HG3 GLN 64 - HA GLU 413 far 0 89 0 - 8.0-75.7 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 8.2-28.2 QG GLN 107 - HA GLU 413 far 0 65 0 - 8.7-56.9 QB GLU 90 - HA GLU 413 far 0 99 0 - 9.3-51.3 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.7-14.8 QB GLU 90 - HA ARG 366 far 0 56 0 - 9.8-55.5 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 31 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 110 - HB2 GLU 113 far 4 81 5 - 3.9-9.2 HA2 GLY 110 - HB2 GLU 81 far 4 47 8 - 3.9-38.7 HA ARG 66 - HB2 GLU 113 far 2 100 3 - 4.0-34.3 HD3 PRO 112 - HB2 GLU 113 far 2 99 3 - 3.9-6.4 HD3 PRO 112 - HB2 GLU 413 far 2 99 3 - 4.3-75.9 HD3 PRO 58 - QB GLU 399 far 2 46 5 - 4.2-60.2 HA2 GLY 110 - HB2 GLU 413 far 2 81 3 - 4.5-77.2 HD3 PRO 112 - HB2 GLU 81 far 2 64 3 - 4.5-38.7 HD2 PRO 97 - QB GLU 399 far 1 42 3 - 4.2-57.2 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 4.9-29.9 HA2 GLY 110 - HB2 GLU 381 far 0 47 0 - 5.2-72.8 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 5.3-74.6 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.3-6.6 HA GLU 113 - HB2 GLU 381 far 0 67 0 - 5.4-74.9 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.7-7.4 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 6.2-34.8 HA VAL 104 - QB GLU 99 far 0 59 0 - 6.5-11.5 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 6.6-78.2 HA VAL 104 - QB GLU 399 far 0 59 0 - 6.9-58.9 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 6.9-38.5 HA LYS 80 - HB2 GLU 413 far 0 99 0 - 7.0-72.1 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 7.3-16.4 HA GLU 113 - QB GLU 99 far 0 59 0 - 7.4-21.1 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 7.5-15.9 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 7.6-18.2 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 8.2-70.7 HA LEU 62 - QB GLU 399 far 0 46 0 - 8.3-52.4 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 8.6-73.5 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 9.0-18.5 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 9.6-13.6 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 15 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 2.2-3.0 3.0=83, 2907/3.0=36...(8) HG3 GLU 113 - HB2 GLU 81 far 7 67 10 - 2.8-38.4 HG3 PRO 58 - QB GLU 399 far 1 28 3 - 3.5-59.6 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 4.6-39.1 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 4.7-9.4 HG3 GLU 81 - HB2 GLU 413 far 0 100 0 - 5.0-76.3 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 5.3-75.2 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 5.9-76.8 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 6.6-15.8 HG3 GLU 67 - HB2 GLU 113 far 0 57 0 - 7.1-36.4 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.9-78.9 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.0-23.7 HB2 MET 83 - HB2 GLU 113 far 0 100 0 - 9.2-39.6 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.2-76.4 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 22 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 poor 13 49 28 - 2.8-7.0 HG2 GLU 113 - HB2 GLU 81 far 3 67 5 - 4.1-36.9 HG3 GLN 59 - QB GLU 399 far 1 48 3 - 2.7-59.5 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 5.8-26.9 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 6.0-75.7 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 6.4-27.3 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 6.8-78.0 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 6.8-14.4 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 6.8-14.3 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 7.0-51.8 HG3 GLN 64 - HB2 GLU 113 far 0 89 0 - 7.8-31.1 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.8-79.5 QG GLN 107 - HB2 GLU 81 far 0 37 0 - 7.9-25.5 QG GLN 82 - HB2 GLU 413 far 0 83 0 - 8.2-52.4 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 8.2-38.2 QG GLN 107 - QB GLU 99 far 0 31 0 - 8.5-13.7 QG GLN 107 - QB GLU 399 far 0 31 0 - 8.8-42.7 QB GLU 90 - HB2 GLU 381 far 0 65 0 - 9.2-51.7 HG2 GLU 113 - QB GLU 99 far 0 59 0 - 9.3-22.4 QG GLN 107 - HB2 GLU 413 far 0 65 0 - 9.4-55.9 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 9.8-76.7 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 24 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.1-3.7 1446=80, 1.8/504=67...(9) QG GLU 54 - HA TYR 352 far 3 67 5 - 3.5-61.9 QG GLU 54 - HA TYR 52 far 3 67 5 - 4.5-8.8 HB VAL 119 - HA GLU 414 far 3 100 3 - 4.5-77.7 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 5.2-10.1 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 5.9-9.6 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 5.9-9.6 QB GLN 107 - HA GLU 414 far 0 60 0 - 6.5-56.8 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 6.6-74.8 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 6.8-28.5 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.0-10.4 HG3 GLU 85 - HA GLU 414 far 0 97 0 - 7.1-66.7 HB VAL 119 - HA TYR 352 far 0 69 0 - 7.2-74.2 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 7.3-79.4 HB VAL 119 - HA TYR 52 far 0 69 0 - 7.3-16.6 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 7.3-76.9 HG3 GLU 76 - HA GLU 114 far 0 93 0 - 7.5-42.2 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.5-10.5 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 7.6-31.4 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.0-22.5 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 8.0-76.1 HB2 GLN 64 - HA TYR 352 far 0 60 0 - 8.6-80.6 HB2 PRO 38 - HA TYR 52 far 0 68 0 - 9.1-29.0 HG2 PRO 40 - HA TYR 52 far 0 68 0 - 9.9-24.0 Violated in 6 structures by 0.11 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 30 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 LEU 118 - HA GLU 114 far 2 99 3 - 3.9-8.0 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 4.9-7.6 QB GLN 59 - HA GLU 414 far 0 100 0 - 5.2-60.4 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 5.6-10.1 QB GLU 114 - HA GLU 414 far 0 100 0 - 5.7-57.5 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 5.7-73.4 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 5.8-9.4 QB GLN 59 - HA GLU 114 far 0 100 0 - 5.9-25.2 QB GLN 59 - HA TYR 52 far 0 68 0 - 6.5-10.2 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 6.5-77.2 HB2 LEU 118 - HA GLU 414 far 0 99 0 - 6.7-72.9 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 7.1-10.1 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.2-8.2 QB GLN 105 - HA TYR 352 far 0 52 0 - 7.9-58.1 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 7.9-80.6 QB GLU 85 - HA GLU 114 far 0 98 0 - 7.9-28.8 HG3 PRO 98 - HA TYR 352 far 0 61 0 - 8.3-75.8 QG GLU 90 - HA GLU 114 far 0 68 0 - 8.4-22.9 QB GLU 85 - HA GLU 414 far 0 98 0 - 8.4-49.5 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 8.5-21.2 HG2 PRO 109 - HA GLU 414 far 0 99 0 - 8.5-76.2 QB GLN 105 - HA GLU 114 far 0 85 0 - 8.8-17.0 HB2 GLU 60 - HA TYR 352 far 0 61 0 - 8.8-80.9 QB GLN 59 - HA TYR 352 far 0 68 0 - 9.1-57.5 HG3 PRO 40 - HA TYR 52 far 0 68 0 - 9.1-24.5 QB GLN 105 - HA GLU 414 far 0 85 0 - 9.2-58.0 QB GLU 67 - HA GLU 114 far 0 99 0 - 9.6-31.5 QB GLU 67 - HA TYR 52 far 0 65 0 - 9.7-13.4 HG2 PRO 109 - HA TYR 52 far 0 65 0 - 9.9-21.6 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 19 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.7-4.2 1444=91, 1.8/502=74...(8) HB2 PRO 58 - HA TYR 52 far 0 68 0 - 5.1-9.5 HG2 GLU 81 - HA GLU 414 far 0 65 0 - 5.4-72.3 HG2 GLU 60 - HA TYR 52 far 0 56 0 - 5.4-9.6 HG2 GLU 76 - HA GLU 114 far 0 100 0 - 6.7-43.7 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 6.7-78.6 HG2 GLU 81 - HA GLU 114 far 0 65 0 - 6.8-37.2 HB2 PRO 98 - HA TYR 352 far 0 65 0 - 6.9-76.2 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.3-22.6 HG2 GLU 114 - HA GLU 414 far 0 100 0 - 7.4-74.5 QG GLN 105 - HA GLU 114 far 0 97 0 - 7.5-16.3 HG2 GLU 85 - HA GLU 414 far 0 100 0 - 7.6-65.6 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 7.7-32.7 QG GLN 105 - HA TYR 352 far 0 64 0 - 7.7-60.0 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 7.8-12.5 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 8.1-77.3 HG2 GLU 60 - HA TYR 352 far 0 56 0 - 8.5-82.9 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 8.8-79.9 QG GLN 105 - HA GLU 414 far 0 97 0 - 8.9-56.1 Violated in 18 structures by 0.37 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLU 114 - QB GLU 414 far 0 100 0 - 5.7-57.5 HA GLU 85 - QB GLU 114 far 0 93 0 - 5.9-28.8 HA GLU 85 - QB GLU 414 far 0 93 0 - 6.8-50.3 HA ALA 63 - QB GLU 114 far 0 93 0 - 7.8-29.8 HD2 PRO 58 - QB GLU 114 far 0 100 0 - 9.0-20.4 HA ALA 63 - QB GLU 414 far 0 93 0 - 9.3-53.7 HD2 PRO 58 - QB GLU 414 far 0 100 0 - 10.0-59.2 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 13 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 414 far 2 60 3 - 4.2-38.7 HG3 GLU 114 - QB GLU 414 far 0 100 0 - 4.6-55.3 QB GLN 107 - QB GLU 114 far 0 60 0 - 4.8-8.7 HG3 GLU 85 - QB GLU 414 far 0 97 0 - 5.1-48.2 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 5.6-29.2 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 5.9-26.8 HB VAL 119 - QB GLU 414 far 0 100 0 - 6.0-57.1 HG3 GLU 76 - QB GLU 114 far 0 93 0 - 6.5-38.3 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 7.0-21.1 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.3-10.3 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 7.3-50.6 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 8.3-58.6 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 11 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 81 - QB GLU 414 far 2 65 3 - 4.0-53.2 HG2 GLU 114 - QB GLU 414 far 0 100 0 - 4.8-55.2 HG2 GLU 85 - QB GLU 414 far 0 100 0 - 4.8-47.2 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 5.3-34.3 HG2 GLU 76 - QB GLU 114 far 0 100 0 - 5.4-39.7 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 6.1-30.4 QG GLN 105 - QB GLU 114 far 0 97 0 - 7.0-14.2 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 7.1-21.0 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 7.3-58.7 QG GLN 105 - QB GLU 414 far 0 97 0 - 9.9-38.7 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): 3 out of 11 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 91 95 100 95 3.6-3.9 1691/3.0=44, 515=43...(17) HG LEU 62 + HA ALA 116 OK 26 88 30 97 2.9-22.1 ~1619=31, ~8301=30...(21) QB ALA 115 - HA ALA 415 far 3 100 3 - 4.3-45.8 QB ALA 115 - HA ALA 416 far 2 95 3 - 3.3-47.6 HG LEU 62 - HA ALA 416 far 0 88 0 - 4.7-76.7 QB ALA 55 - HA ALA 116 far 0 56 0 - 5.5-16.3 HG LEU 62 - HA ALA 115 far 0 96 0 - 5.7-24.8 HG LEU 62 - HA ALA 415 far 0 96 0 - 6.5-74.5 QB ALA 55 - HA ALA 115 far 0 63 0 - 9.1-19.3 QB ALA 55 - HA ALA 416 far 0 56 0 - 9.6-52.9 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 2 out of 13 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 + QB ALA 115 OK 87 96 100 91 3.6-3.9 3.0/1691=39, 514=34...(17) HA LEU 89 - QB ALA 115 poor 18 100 33 55 3.6-21.4 3.9/1680=31...(6) HA LEU 89 - QB ALA 415 far 5 100 5 - 3.3-43.3 HA ALA 115 - QB ALA 415 far 3 100 3 - 4.3-45.8 HA ALA 116 - QB ALA 415 far 2 96 3 - 3.3-47.6 HA GLN 59 - QB ALA 115 far 2 85 3 - 4.0-19.3 QA GLY 106 - QB ALA 415 far 0 92 0 - 4.6-30.5 QA GLY 106 - QB ALA 115 far 0 92 0 - 4.8-9.3 HA GLN 59 - QB ALA 415 far 0 85 0 - 6.1-49.2 HA LEU 65 - QB ALA 115 far 0 85 0 - 8.3-23.6 HA LEU 65 - QB ALA 415 far 0 85 0 - 9.3-41.2 HA GLN 82 - QB ALA 115 far 0 90 0 - 9.4-29.0 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 415 far 2 95 3 - 1.9-48.1 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0 QB ALA 116 - HA ALA 416 far 0 100 0 - 5.1-49.8 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 12 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 89 - QB ALA 116 far 2 97 3 - 3.1-19.6 HA ALA 115 - QB ALA 416 far 2 96 3 - 1.9-48.1 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA ALA 116 - QB ALA 416 far 0 100 0 - 5.1-49.8 QA GLY 106 - QB ALA 416 far 0 65 0 - 5.1-32.4 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.3-44.0 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 7.6-51.4 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.3-20.6 QA GLY 106 - QB ALA 116 far 0 65 0 - 8.4-12.6 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 8.7-16.6 HA LEU 65 - QB ALA 416 far 0 99 0 - 8.9-42.2 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 13 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 117 - HA ALA 417 far 3 100 3 - 3.8-49.3 QG ARG 108 - HA ALA 417 far 2 99 3 - 3.7-54.5 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 5.2-83.0 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.5-12.3 HB2 LEU 96 - HA ALA 417 far 0 78 0 - 6.7-73.6 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 7.3-16.9 QB ALA 63 - HA GLU 353 far 0 62 0 - 7.5-53.4 QB ALA 63 - HA ALA 417 far 0 65 0 - 7.9-43.0 QB ALA 63 - HA GLU 53 far 0 62 0 - 8.2-11.4 QB ALA 63 - HA ALA 117 far 0 65 0 - 8.3-20.8 QG ARG 108 - HA ALA 117 far 0 99 0 - 8.4-14.0 HB3 LEU 68 - HA GLU 353 far 0 97 0 - 9.5-76.8 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 16 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 24 49 98 51 2.1-3.2 389/2.9=29, 2225=16...(5) HA ALA 117 - QB ALA 417 far 3 100 3 - 3.8-49.3 HA GLU 60 - QB ALA 363 far 1 49 3 - 3.2-51.0 HA GLU 67 - QB ALA 63 far 0 31 0 - 5.6-7.7 HA THR 56 - QB ALA 63 far 0 57 0 - 5.9-8.8 HA THR 56 - QB ALA 363 far 0 57 0 - 6.1-51.6 HA GLU 53 - QB ALA 363 far 0 61 0 - 7.5-53.4 HA ALA 117 - QB ALA 363 far 0 64 0 - 7.9-43.0 HA GLU 53 - QB ALA 63 far 0 61 0 - 8.2-11.4 HA GLU 60 - QB ALA 117 far 0 87 0 - 8.2-20.9 HA ALA 117 - QB ALA 63 far 0 64 0 - 8.3-20.8 HA GLU 60 - QB ALA 417 far 0 87 0 - 8.4-45.3 HA THR 56 - QB ALA 117 far 0 96 0 - 9.3-20.8 HA GLU 67 - QB ALA 363 far 0 31 0 - 9.8-45.8 HA THR 56 - QB ALA 417 far 0 96 0 - 9.9-47.8 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 15 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.6 3.0=100 QB GLU 114 - HA LEU 118 far 2 99 3 - 5.2-8.5 HG2 PRO 109 - HA LEU 118 far 2 92 3 - 4.7-9.7 HG2 PRO 109 - HA LEU 418 far 2 92 3 - 5.0-70.8 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 5.3-76.6 QB GLU 114 - HA LEU 418 far 0 99 0 - 6.0-52.6 QB GLN 105 - HA LEU 118 far 0 68 0 - 6.4-13.1 QB GLN 105 - HA LEU 418 far 0 68 0 - 7.4-53.5 QB GLN 59 - HA LEU 418 far 0 97 0 - 7.6-55.6 HG3 PRO 98 - HA LEU 118 far 0 85 0 - 8.3-24.1 HG3 PRO 97 - HA LEU 118 far 0 81 0 - 8.6-20.4 HG3 PRO 98 - HA LEU 418 far 0 85 0 - 8.6-77.2 QB GLN 59 - HA LEU 118 far 0 97 0 - 8.8-19.3 HB2 PRO 112 - HA LEU 418 far 0 76 0 - 9.8-67.8 HB2 GLU 60 - HA LEU 118 far 0 100 0 - 9.8-23.2 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 4 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 102 - HA LEU 418 far 0 83 0 - 5.2-46.6 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 6.3-75.9 QB ALA 102 - HA LEU 118 far 0 83 0 - 7.9-14.7 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 2.6-3.8 2.1/887=83, 888=68...(11) HG LEU 122 - HA LEU 118 poor 16 100 20 81 3.1-8.4 4004=47, 4017/3.0=41...(4) HG LEU 118 - HA LEU 418 far 3 100 3 - 4.5-74.4 HB3 GLN 101 - HA LEU 418 far 2 90 3 - 4.5-71.1 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 5.4-11.9 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 5.5-14.9 HG LEU 122 - HA LEU 418 far 0 100 0 - 5.8-78.8 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 6.0-77.7 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 8.7-11.7 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 8.9-65.7 HB3 PRO 112 - HA LEU 418 far 0 68 0 - 9.4-66.6 HB3 GLN 101 - HA LEU 118 far 0 90 0 - 9.8-17.4 Violated in 18 structures by 0.15 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 118 + HA LEU 118 OK 98 100 100 98 2.6-4.1 2.1/887=68, 886=57...(11) QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 2.3-4.1 887=89, 2.1/886=47...(11) QD2 LEU 118 - HA LEU 418 far 4 89 5 - 2.5-45.6 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 4.9-44.4 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 5.4-38.8 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 6.8-13.3 HB3 LEU 96 - HA LEU 418 far 0 96 0 - 7.8-69.4 QG1 VAL 88 - HA LEU 118 far 0 71 0 - 9.4-18.3 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 9.6-17.3 Violated in 16 structures by 0.18 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.3-4.1 887=100, 2.1/886=47...(11) QD1 LEU 118 + HA LEU 118 OK 87 89 100 98 2.6-4.1 2.1/887=68, 886=50...(10) QD2 LEU 118 - HA LEU 418 far 5 100 5 - 2.5-45.6 QG2 ILE 100 - HA LEU 118 far 2 92 3 - 3.5-13.0 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 4.9-44.4 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 5.4-38.8 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 6.8-13.3 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 7.6-44.5 HB3 LEU 96 - HA LEU 418 far 0 100 0 - 7.8-69.4 QG1 VAL 88 - HA LEU 118 far 0 99 0 - 9.4-18.3 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 9.6-17.3 Violated in 16 structures by 0.18 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 118 - HB2 LEU 418 far 3 100 3 - 5.3-76.6 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.8-12.4 HA ARG 103 - HB2 LEU 418 far 0 97 0 - 7.7-77.0 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 9.6-75.9 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 5.7-76.2 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 5.8-13.9 QB ALA 102 - HB2 LEU 418 far 0 83 0 - 6.5-46.8 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 - HB2 LEU 118 far 13 100 13 - 3.0-8.7 HG LEU 118 - HB2 LEU 418 far 3 100 3 - 5.0-74.7 HB3 ARG 103 - HB2 LEU 418 far 2 87 3 - 5.5-77.9 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 6.1-11.0 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 6.7-71.3 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 7.2-16.3 HG LEU 122 - HB2 LEU 418 far 0 100 0 - 7.5-77.7 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 7.5-66.0 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 8.2-11.7 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.8-16.6 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.4-17.9 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 11 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 1.9-3.2 3.1=100 QD2 LEU 118 - HB2 LEU 418 far 2 89 3 - 2.7-45.9 QD1 LEU 93 - HB2 LEU 418 far 0 100 0 - 5.1-39.0 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 5.3-44.7 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.9-13.8 QG1 VAL 77 - HB2 LEU 118 far 0 60 0 - 8.2-31.6 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 8.7-20.1 HB3 LEU 96 - HB2 LEU 418 far 0 96 0 - 8.8-69.6 QG1 VAL 88 - HB2 LEU 418 far 0 71 0 - 8.9-38.9 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 14 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.1 3.1=100 QG2 ILE 100 - HB2 LEU 118 far 5 92 5 - 4.7-13.0 QD2 LEU 118 - HB2 LEU 418 far 3 100 3 - 2.7-45.9 QD1 LEU 93 - HB2 LEU 418 far 0 83 0 - 5.1-39.0 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 5.3-44.7 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 5.9-13.8 QG1 VAL 77 - HB2 LEU 118 far 0 96 0 - 8.2-31.6 QG2 ILE 100 - HB2 LEU 418 far 0 92 0 - 8.2-44.7 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 8.7-20.1 HB3 LEU 96 - HB2 LEU 418 far 0 100 0 - 8.8-69.6 QG1 VAL 88 - HB2 LEU 418 far 0 99 0 - 8.9-38.9 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 9.5-17.5 QG2 VAL 77 - HB2 LEU 118 far 0 60 0 - 9.6-31.7 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 67 -?HB3 LEU 73 far 2 39 5 - 5.4-8.5 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 5.7-12.1 HA ARG 103 - HB3 LEU 418 far 0 97 0 - 6.1-78.0 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 6.3-75.9 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 27 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HB3 LEU 118 far 12 99 13 - 3.7-8.1 HG2 PRO 109 - HB3 LEU 118 far 7 92 8 - 4.1-8.0 HG3 MET 83 -?HB3 LEU 73 poor 5 26 20 - 1.9-6.6 HG2 PRO 109 - HB3 LEU 418 far 2 92 3 - 4.8-72.0 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 5.5-10.8 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 5.7-76.2 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 5.9-54.6 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 6.8-53.6 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 7.1-19.8 HG3 PRO 98 - HB3 LEU 418 far 0 85 0 - 8.5-78.2 HB2 GLU 60 - HB3 LEU 118 far 0 100 0 - 8.7-25.5 HG3 PRO 98 - HB3 LEU 118 far 0 85 0 - 8.7-23.0 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 8.8-21.1 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 8.9-56.5 QB GLU 85 - HB3 LEU 118 far 0 100 0 - 9.3-24.1 HB2 PRO 112 - HB3 LEU 118 far 0 76 0 - 9.6-12.4 QG GLU 90 - HB3 LEU 418 far 0 85 0 - 10.0-43.1 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 21 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 21 100 25 83 2.0-8.4 4017=63, 4004/3.0=50...(4) HB3 ARG 103 - HB3 LEU 118 far 2 87 3 - 4.5-10.7 HB3 ARG 103 - HB3 LEU 418 far 2 87 3 - 4.7-78.9 HG LEU 118 - HB3 LEU 418 far 0 100 0 - 6.2-75.6 HG LEU 122 - HB3 LEU 418 far 0 100 0 - 6.6-77.0 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 6.7-72.3 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.2-14.8 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.3-17.3 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 8.7-12.4 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 9.0-66.9 HB3 GLU 125 - HB3 LEU 418 far 0 100 0 - 9.1-73.8 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 9.5-15.8 HB3 PRO 112 - HB3 LEU 118 far 0 68 0 - 9.7-12.3 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 14 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.6 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-3.2 3.1=100 QD2 LEU 118 - HB3 LEU 418 far 2 89 3 - 3.7-46.6 QG1 VAL 77 -?HB3 LEU 73 far 1 26 5 - 3.9-10.8 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 5.0-13.7 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 6.0-39.8 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 6.2-45.4 QG1 VAL 88 - HB3 LEU 118 far 0 71 0 - 7.3-20.0 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.3-16.7 QG1 VAL 77 - HB3 LEU 118 far 0 60 0 - 9.4-30.8 HB3 LEU 96 - HB3 LEU 418 far 0 96 0 - 9.5-70.5 QG1 VAL 88 - HB3 LEU 418 far 0 71 0 - 9.8-39.6 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 18 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.6 3.1=100 QD2 LEU 86 -?HB3 LEU 73 poor 9 32 28 - 3.8-7.4 QG2 ILE 100 - HB3 LEU 118 lone 3 92 25 13 3.2-12.3 1616/3586=10, 1313/1311=3 QD2 LEU 118 - HB3 LEU 418 far 3 100 3 - 3.7-46.6 QG1 VAL 77 -?HB3 LEU 73 far 2 49 5 - 3.9-10.8 QG2 VAL 77 -?HB3 LEU 73 far 1 26 5 - 3.2-9.0 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 5.0-13.7 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 6.0-39.8 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 6.2-45.4 QG1 VAL 88 - HB3 LEU 118 far 0 99 0 - 7.3-20.0 QG2 ILE 100 - HB3 LEU 418 far 0 92 0 - 7.4-45.4 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.3-16.7 QG1 VAL 77 - HB3 LEU 118 far 0 96 0 - 9.4-30.8 HB3 LEU 96 - HB3 LEU 418 far 0 100 0 - 9.5-70.5 QG1 VAL 88 - HB3 LEU 418 far 0 99 0 - 9.8-39.6 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 13 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 poor 20 98 20 - 4.0-15.7 HG2 PRO 97 - HA VAL 119 far 16 93 18 - 4.0-15.8 HG2 PRO 58 - HA VAL 419 far 10 98 10 - 4.3-78.2 QB GLN 107 - HA VAL 119 far 5 60 8 - 4.9-9.2 HG2 PRO 97 - HA VAL 419 far 2 93 3 - 5.4-77.9 QB GLN 107 - HA VAL 419 far 0 60 0 - 5.8-57.6 QG GLU 54 - HA VAL 419 far 0 99 0 - 7.1-57.6 HB VAL 119 - HA VAL 419 far 0 100 0 - 7.6-77.6 QG GLU 54 - HA VAL 119 far 0 99 0 - 8.3-14.7 HG3 GLU 114 - HA VAL 419 far 0 100 0 - 8.6-72.2 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.7-12.8 HB2 LEU 89 - HA VAL 419 far 0 100 0 - 8.8-67.3 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 3 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 1.9-2.4 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 5.8-46.6 QG2 VAL 88 - HA VAL 119 far 0 87 0 - 7.8-20.7 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.0-3.2 3.2=100 QG2 VAL 119 - HA VAL 419 far 3 100 3 - 4.5-47.9 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 2 assignments used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 119 - HB VAL 419 far 0 100 0 - 7.6-77.6 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 5.3-48.4 QG2 VAL 88 - HB VAL 119 far 0 87 0 - 7.2-19.5 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 3 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 4.8-49.7 HG LEU 65 - HB VAL 119 far 0 99 0 - 9.6-19.4 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 4.9-15.1 QB TYR 52 - HA ASP 420 far 0 83 0 - 6.3-53.5 HB2 ASP 120 - HA ASP 420 far 0 100 0 - 6.8-80.3 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 120 - HA ASP 420 far 0 100 0 - 5.1-80.5 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 5.9-13.6 HA ASP 120 - HB2 ASP 420 far 0 100 0 - 6.8-80.3 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HB2 ASP 420 far 0 100 0 - 5.1-80.5 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 3 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 5.1-13.2 HA ASP 120 - HB3 ASP 420 far 0 100 0 - 5.1-80.5 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 4 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 120 - HB3 ASP 420 far 0 100 0 - 5.1-80.5 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 6.0-16.4 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 6.5-53.6 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 8 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 9 92 10 - 4.3-13.2 HG2 ARG 103 - HA LEU 422 far 2 92 3 - 3.6-77.6 HG2 ARG 123 - HA LEU 422 far 2 68 3 - 2.6-77.2 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 4.8-7.1 HB2 LEU 122 - HA LEU 422 far 0 100 0 - 5.2-76.7 HG LEU 96 - HA LEU 422 far 0 68 0 - 7.4-70.1 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.7-17.2 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 11 assignments used, quality = 0.99: * HG LEU 122 + HA LEU 122 OK 99 100 100 99 2.6-3.8 1324/2.9=55, 2.1/934=44...(18) HG LEU 122 - HA LEU 422 far 5 100 5 - 2.8-76.7 HB3 ARG 103 - HA LEU 422 far 4 87 5 - 3.3-75.7 HG LEU 118 - HA LEU 122 far 3 100 3 - 3.7-9.4 HB3 ARG 103 - HA LEU 122 far 2 87 3 - 4.6-12.3 HB3 GLU 125 - HA LEU 122 lone 0 100 35 0 2.0-10.5 HB2 LEU 93 - HA LEU 422 far 0 100 0 - 5.7-63.7 HB3 GLU 125 - HA LEU 422 far 0 100 0 - 7.5-79.3 HG LEU 118 - HA LEU 422 far 0 100 0 - 8.4-72.2 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 8.6-69.1 HB3 GLN 101 - HA LEU 122 far 0 90 0 - 8.7-17.3 Violated in 18 structures by 0.50 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 3.3-4.1 2.1/563=51, 4014/3.0=48...(19) QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 1.8-3.6 934=60, 2.1/563=51...(19) QD2 LEU 122 - HA LEU 422 far 5 100 5 - 2.0-47.8 QD1 LEU 122 - HA LEU 422 far 5 100 5 - 3.6-45.6 QQG VAL 104 - HA LEU 122 far 2 100 3 - 3.0-9.8 QQG VAL 104 - HA LEU 422 far 2 100 3 - 3.6-26.1 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.1-13.8 QD1 ILE 100 - HA LEU 422 far 0 97 0 - 5.5-45.6 Violated in 18 structures by 0.33 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 3.3-4.1 2.1/563=51, 4014/3.0=48...(19) * QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 1.8-3.6 934=60, 2.1/563=51...(19) QD2 LEU 122 - HA LEU 422 far 5 100 5 - 2.0-47.8 QD1 LEU 122 - HA LEU 422 far 5 100 5 - 3.6-45.6 QQG VAL 104 - HA LEU 122 far 2 100 3 - 3.0-9.8 QQG VAL 104 - HA LEU 422 far 2 100 3 - 3.6-26.1 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.1-13.8 QD1 ILE 100 - HA LEU 422 far 0 96 0 - 5.5-45.6 Violated in 18 structures by 0.33 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 16 90 18 - 4.4-5.6 HA ARG 123 - HB2 LEU 422 far 5 90 5 - 4.3-77.9 HA LEU 122 - HB2 LEU 422 far 0 100 0 - 5.2-76.7 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 5.4-11.3 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 6.4-13.7 HA ARG 108 - HB2 LEU 422 far 0 100 0 - 6.6-70.0 HA GLN 107 - HB2 LEU 422 far 0 89 0 - 8.0-75.2 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HB2 LEU 122 poor 18 87 30 69 3.5-10.7 4011/3.1=16, ~4007=14...(16) HG LEU 118 - HB2 LEU 122 poor 8 100 20 39 1.5-9.0 3943/1882=27...(3) HB3 ARG 103 - HB2 LEU 422 far 7 87 8 - 3.3-78.1 HG LEU 122 - HB2 LEU 422 far 3 100 3 - 3.7-79.1 HB2 LEU 93 - HB2 LEU 422 far 2 100 3 - 3.4-66.1 HB3 GLU 125 - HB2 LEU 122 far 2 100 3 - 4.3-10.8 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 6.3-71.6 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 6.4-15.9 HB3 GLU 125 - HB2 LEU 422 far 0 100 0 - 7.4-76.8 HG LEU 118 - HB2 LEU 422 far 0 100 0 - 8.0-74.6 HB2 LEU 93 - HB2 LEU 122 far 0 100 0 - 9.8-19.9 HB3 PRO 112 - HB2 LEU 122 far 0 68 0 - 10.0-16.3 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 8 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.2-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 poor 16 100 50 32 1.9-9.6 3585/3986=19, 3.2/1885=5...(7) QD1 ILE 100 - HB2 LEU 122 poor 9 97 28 35 2.5-12.1 2730/1882=20, 3484/3.0=5...(9) QQG VAL 104 - HB2 LEU 422 far 5 100 5 - 2.1-27.9 QD1 LEU 122 - HB2 LEU 422 far 5 100 5 - 4.0-47.6 QD2 LEU 122 - HB2 LEU 422 far 2 100 3 - 4.0-49.4 QD1 ILE 100 - HB2 LEU 422 far 2 97 3 - 3.5-47.6 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 8 assignments used, quality = 1.00: * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QQG VAL 104 - HB2 LEU 122 poor 16 100 50 32 1.9-9.6 3585/3986=19, 3.2/1885=5...(7) QD1 ILE 100 - HB2 LEU 122 poor 9 96 28 35 2.5-12.1 2730/1882=19, 3484/3.0=5...(9) QQG VAL 104 - HB2 LEU 422 far 5 100 5 - 2.1-27.9 QD1 LEU 122 - HB2 LEU 422 far 5 100 5 - 4.0-47.6 QD2 LEU 122 - HB2 LEU 422 far 3 100 3 - 4.0-49.4 QD1 ILE 100 - HB2 LEU 422 far 2 96 3 - 3.5-47.6 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 7 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 - 5.2-17.2 HB2 ARG 124 - HA ARG 424 far 0 100 0 - 5.9-79.5 HB3 ARG 103 - HA ARG 424 far 0 85 0 - 6.9-73.3 HG LEU 96 - HA ARG 424 far 0 76 0 - 8.8-67.8 HB3 PRO 109 - HA ARG 424 far 0 97 0 - 9.8-65.7 HG LEU 96 - HA ARG 124 far 0 76 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.0-3.3 3.4=95, 2.1/1247=42...(8) QG ARG 124 - HA ARG 424 far 0 100 0 - 5.8-61.2 Violated in 0 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-4.3 1247=100, 2.1/573=94...(7) QD ARG 103 - HA ARG 124 far 4 76 5 - 5.5-16.7 QD ARG 124 - HA ARG 424 far 0 100 0 - 6.9-59.1 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 7.0-18.4 QD ARG 103 - HA ARG 424 far 0 76 0 - 7.9-54.8 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 4 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 - 5.2-17.2 HA ARG 124 - HB2 ARG 424 far 0 100 0 - 5.9-79.5 HA ARG 124 - HB3 ARG 403 far 0 46 0 - 6.9-73.3 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 4 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 1 46 3 - 2.2-15.7 QG ARG 124 - HB3 ARG 403 far 0 46 0 - 6.9-54.3 QG ARG 124 - HB2 ARG 424 far 0 100 0 - 7.4-60.9 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 11 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.1=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.3 3.4=100 HD3 PRO 97 - HB2 ARG 124 far 2 92 3 - 5.1-18.3 QD ARG 103 - HB2 ARG 124 far 2 76 3 - 3.9-17.1 QD ARG 124 - HB3 ARG 103 far 1 46 3 - 2.7-16.1 QD ARG 103 - HB3 ARG 403 far 1 29 3 - 3.5-60.0 HD3 PRO 97 - HB3 ARG 403 far 0 38 0 - 5.8-76.4 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 6.8-10.1 QD ARG 124 - HB3 ARG 403 far 0 46 0 - 8.1-52.2 QD ARG 124 - HB2 ARG 424 far 0 100 0 - 8.4-58.7 QD ARG 103 - HB2 ARG 424 far 0 76 0 - 8.8-53.4 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 125 - HA PRO 126 poor 8 99 30 27 4.1-6.0 2.5/1059=10, ~1451=9...(4) QB GLN 107 - HA PRO 126 far 2 95 3 - 3.0-17.9 QG GLU 125 - HA PRO 426 far 0 99 0 - 7.4-59.3 QG GLU 99 - HA PRO 126 far 0 68 0 - 8.6-19.5 HB2 PRO 126 - HA PRO 426 far 0 100 0 - 9.1-81.7 HG2 PRO 97 - HA PRO 426 far 0 63 0 - 9.1-67.7 QG GLU 99 - HA PRO 426 far 0 68 0 - 9.2-52.2 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 8 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 7 90 8 - 5.4-7.0 HA VAL 104 - HA PRO 126 far 2 71 3 - 5.2-19.5 HA GLU 54 - HA PRO 126 far 0 98 0 - 5.7-25.7 HD3 PRO 98 - HA PRO 426 far 0 95 0 - 6.6-68.8 HD2 PRO 97 - HA PRO 426 far 0 100 0 - 7.3-65.4 HD2 PRO 126 - HA PRO 426 far 0 100 0 - 8.1-82.2 HD3 PRO 58 - HA PRO 126 far 0 99 0 - 9.3-25.1 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 9 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 7.2-17.9 HA PRO 109 - HB VAL 88 far 0 61 0 - 7.5-31.7 HA3 GLY 57 - HB2 PRO 126 far 0 93 0 - 8.2-27.5 HA PRO 109 - HB2 PRO 126 far 0 71 0 - 9.0-24.9 HA PRO 126 - HB2 PRO 426 far 0 100 0 - 9.1-81.7 HB2 SER 79 - HB VAL 88 far 0 90 0 - 9.7-17.2 HA VAL 77 - HB VAL 88 far 0 86 0 - 9.7-21.0 HA PRO 109 - HB VAL 388 far 0 61 0 - 9.9-71.1 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 19 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 9 49 18 - 3.4-31.3 HB2 PRO 112 - HB VAL 388 far 2 49 5 - 3.4-78.7 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 4.1-22.7 HB2 GLU 125 - HB2 PRO 426 far 0 98 0 - 5.0-79.0 HB2 GLN 101 - HB VAL 88 far 0 88 0 - 5.1-17.3 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.3 HG LEU 68 - HB VAL 88 far 0 54 0 - 6.2-13.5 HG3 GLN 101 - HB VAL 88 far 0 82 0 - 6.5-16.6 QB GLN 105 - HB VAL 88 far 0 56 0 - 6.5-21.7 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 6.8-15.3 QB PRO 75 - HB VAL 88 far 0 71 0 - 7.0-16.3 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 7.6-18.7 QB GLN 105 - HB2 PRO 426 far 0 65 0 - 8.0-47.5 HG3 GLN 101 - HB2 PRO 126 far 0 92 0 - 8.5-25.6 QG PRO 126 - HB2 PRO 426 far 0 100 0 - 9.0-64.4 QB GLN 105 - HB VAL 388 far 0 56 0 - 9.3-56.7 HB2 GLN 101 - HB2 PRO 126 far 0 97 0 - 9.5-26.2 QB GLU 99 - HB2 PRO 426 far 0 78 0 - 9.5-54.2 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 22 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 112 + HB VAL 88 OK 56 80 70 99 2.0-34.3 ~3149=41, ~3777=40...(14) HA ARG 66 + HB VAL 88 OK 34 68 50 100 2.4-7.6 2429/2.1=60, ~3147=40...(21) QA GLY 128 - HB2 PRO 126 far 14 90 15 - 4.0-7.9 HD3 PRO 112 - HB VAL 388 far 6 80 8 - 1.4-78.9 HA GLU 81 - HB VAL 88 far 0 88 0 - 5.3-17.6 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 5.5-22.0 HD3 PRO 98 - HB2 PRO 426 far 0 95 0 - 6.3-69.6 HA GLU 113 - HB VAL 388 far 0 64 0 - 6.8-76.5 HA VAL 104 - HB VAL 88 far 0 61 0 - 7.0-23.5 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.1-29.3 HA GLU 54 - HB2 PRO 126 far 0 98 0 - 7.2-27.0 HA2 GLY 110 - HB VAL 388 far 0 93 0 - 7.4-73.9 HD2 PRO 97 - HB VAL 88 far 0 93 0 - 7.6-16.1 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.6-13.7 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 8.0-35.4 HD2 PRO 126 - HB2 PRO 426 far 0 100 0 - 8.4-82.9 HD2 PRO 97 - HB2 PRO 426 far 0 100 0 - 8.6-66.2 HA VAL 104 - HB2 PRO 426 far 0 71 0 - 8.6-67.3 HD3 PRO 58 - HB2 PRO 126 far 0 99 0 - 9.2-25.7 HD3 PRO 58 - HB VAL 88 far 0 91 0 - 9.6-14.9 QA GLY 128 - HB2 PRO 426 far 0 90 0 - 9.8-60.5 Violated in 5 structures by 0.02 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 16 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 45 98 48 96 2.1-12.7 2.3/2139=28, 1755/2.1=26...(20) HG2 PRO 58 - QG1 VAL 419 far 15 98 15 - 2.7-49.9 HG2 PRO 97 - QG1 VAL 119 poor 11 93 23 51 2.5-12.7 3411/1744=15...(8) HG3 GLU 114 - QG1 VAL 419 far 3 100 3 - 4.4-45.5 HG2 PRO 97 - QG1 VAL 419 far 2 93 3 - 4.3-50.2 QB GLN 107 - QG1 VAL 419 far 2 60 3 - 4.3-30.7 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.5-8.1 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 5.3-48.4 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 6.4-11.9 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.4-10.7 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.6-33.1 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 7.8-41.4 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.2-19.0 HG3 GLU 85 - QG1 VAL 119 far 0 97 0 - 8.6-21.5 HB2 PRO 38 - QG1 VAL 119 far 0 100 0 - 9.6-32.0 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 1 out of 15 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 - QG2 ILE 100 poor 18 87 28 74 2.2-6.8 3548/3.2=24, ~3549=17...(20) HG2 ARG 123 - QG2 ILE 100 far 5 99 5 - 4.2-13.4 HG2 ARG 123 - QG2 ILE 400 far 2 99 3 - 3.2-45.8 HB3 ARG 124 - QG2 ILE 100 far 2 90 3 - 3.5-13.3 HG2 ARG 103 - QG2 ILE 400 far 2 87 3 - 4.1-47.3 HB ILE 100 - QG2 ILE 400 lone 1 100 20 7 2.4-51.5 3457/1613=3, 3378/1614=1 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 6.5-49.2 HG3 PRO 112 - QG2 ILE 100 far 0 99 0 - 7.0-17.1 HG LEU 84 - QG2 ILE 100 far 0 100 0 - 7.2-22.0 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 7.2-12.4 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 8.0-40.4 HG2 GLN 91 - QG2 ILE 100 far 0 76 0 - 8.4-14.6 HG2 GLN 91 - QG2 ILE 400 far 0 76 0 - 8.5-41.7 HG LEU 87 - QG2 ILE 100 far 0 99 0 - 8.6-18.2 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 17 99 18 - 4.0-15.2 HB ILE 100 - HG12 ILE 400 far 8 100 8 - 3.4-82.3 HG2 ARG 103 - HG12 ILE 100 far 2 87 3 - 4.7-8.7 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 5.2-16.3 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 5.8-76.4 HG2 ARG 103 - HG12 ILE 400 far 0 87 0 - 5.9-78.1 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 5.9-13.1 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 8.5-79.6 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 103 - HG13 ILE 100 poor 20 87 23 - 3.9-7.5 HG2 ARG 123 - HG13 ILE 100 poor 15 99 25 60 3.4-16.1 ~2729=30, 631/2.1=20...(6) HB ILE 100 - HG13 ILE 400 far 5 100 5 - 4.5-81.2 HB3 ARG 124 - HG13 ILE 100 far 2 90 3 - 3.5-15.8 HG2 ARG 103 - HG13 ILE 400 far 0 87 0 - 5.3-79.0 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 5.9-77.3 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 7.2-14.1 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 8.7-78.5 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 11 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...(21) HG2 ARG 123 + QD1 ILE 100 OK 41 99 58 73 1.9-14.4 2.5/2729=43, 4.0/3484=19...(8) HB ILE 100 - QD1 ILE 400 far 18 100 18 - 1.8-49.9 HG2 ARG 103 - QD1 ILE 100 poor 17 87 33 59 2.0-7.0 3548/4.2=22, 2.5/2728=9...(14) HG2 ARG 103 - QD1 ILE 400 far 4 87 5 - 3.9-50.1 HG2 ARG 123 - QD1 ILE 400 far 2 99 3 - 3.0-48.7 HB3 ARG 124 - QD1 ILE 100 far 2 90 3 - 4.3-13.2 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 5.9-47.6 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 6.3-11.1 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 8.6-43.4 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.5-14.2 Violated in 1 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 12 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 1.9-3.1 3.2=100 QD1 LEU 93 - HA VAL 88 far 2 63 3 - 4.6-8.9 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 5.2-12.5 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.5-8.0 QG2 ILE 100 - HA VAL 88 far 0 99 0 - 6.2-14.7 QG1 VAL 77 - HA VAL 88 far 0 100 0 - 7.8-17.9 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 8.3-22.8 QD1 LEU 118 - HA VAL 388 far 0 71 0 - 9.1-39.7 QD2 LEU 118 - HA VAL 88 far 0 99 0 - 9.4-21.6 QD1 ILE 100 - HA VAL 88 far 0 65 0 - 9.4-14.2 QG2 VAL 77 - HA VAL 88 far 0 81 0 - 9.9-15.5 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 4 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 49 - HA HIS 351 far 5 98 5 - 5.7-78.8 HB3 HIS 51 - HA HIS 351 far 3 100 3 - 7.0-87.1 HB3 CYS 49 - HA HIS 51 lone 0 98 33 1 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.0-3.8 434=97, 4089/1.8=68...(32) HA GLN 101 - QG GLN 105 poor 13 71 35 54 3.0-7.8 516/1215=30, ~1229=13...(6) HA GLN 101 - HG2 GLN 401 far 0 100 0 - 5.4-82.8 HA GLN 101 - QG GLN 405 far 0 71 0 - 6.2-61.3 Violated in 3 structures by 0.04 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.2-3.2 3.2=100 HB2 SER 79 - QG2 VAL 77 far 8 83 10 - 2.6-8.6 HA SER 79 - QG2 VAL 77 far 8 83 10 - 3.8-7.1 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 10 assignments used, quality = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 2.0-2.5 3.2=81, 3.0/2763=36...(10) HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 4.8-9.9 HA SER 79 - QG1 VAL 77 far 0 83 0 - 6.3-8.2 HA SER 79 - QG1 VAL 88 far 0 82 0 - 6.6-14.4 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.9-13.7 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 7.3-13.3 HA3 GLY 57 - QG1 VAL 88 far 0 100 0 - 8.1-11.4 HA3 GLY 57 - QG1 VAL 388 far 0 100 0 - 8.4-46.6 HA VAL 77 - QG1 VAL 88 far 0 100 0 - 8.6-16.4 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.7-44.1 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 2.1-3.2 3.2=96, 3.0/1121=48...(16) Violated in 6 structures by 0.01 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-3.1 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 2 80 3 - 4.3-22.0 HA VAL 88 - QG1 VAL 77 far 0 100 0 - 7.8-17.9 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 20 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-2.3 2.3=100 HA VAL 104 - QQG VAL 404 far 13 100 13 - 1.8-32.8 HD2 PRO 97 - QQG VAL 104 far 2 81 3 - 4.2-8.3 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 4.8-11.0 HA GLU 113 - QQG VAL 104 far 0 100 0 - 5.1-13.0 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 5.2-10.5 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 5.3-10.8 HA LEU 62 - QQG VAL 104 far 0 90 0 - 5.7-14.3 HA LYS 80 - QQG VAL 104 far 0 99 0 - 5.8-19.6 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 5.8-16.0 HA ARG 66 - QQG VAL 104 far 0 100 0 - 5.8-17.6 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 5.9-35.0 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 6.1-33.9 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.4-9.9 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 6.7-24.9 HA3 GLY 94 - QQG VAL 404 far 0 98 0 - 8.1-30.0 HA LEU 62 - QQG VAL 404 far 0 90 0 - 8.2-31.2 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 8.2-31.4 HA GLU 113 - QQG VAL 404 far 0 100 0 - 8.5-33.9 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 8.6-29.7 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): 3 out of 19 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 52 95 65 84 3.5-25.1 108/2.5=34, 3744/3233=26...(8) HA ARG 46 + HB3 PHE 47 OK 21 60 40 89 5.3-6.1 3.6/675=60, 2.9/662=43...(7) HA PRO 112 - HB3 PHE 392 far 9 95 10 - 3.3-76.0 HA GLN 91 - HB3 PHE 92 far 4 76 5 - 5.6-6.2 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 6.4-77.1 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 6.8-11.4 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 7.0-16.9 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.0-10.8 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 7.1-29.1 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 7.2-19.4 HA ILE 100 - HB3 PHE 92 far 0 87 0 - 7.3-14.7 HA ARG 46 - HB3 PHE 347 far 0 60 0 - 7.4-77.8 HA GLN 105 - HB3 PHE 392 far 0 85 0 - 7.8-75.9 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 7.8-76.4 QA GLY 121 - HB3 PHE 392 far 0 90 0 - 8.2-46.9 HA PHE 92 - HB3 PHE 347 far 0 67 0 - 8.8-71.9 HA ILE 100 - HB3 PHE 392 far 0 87 0 - 9.5-72.6 HD2 PRO 75 - HB3 PHE 47 far 0 64 0 - 9.8-18.2 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 2 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-3.5 3.8=100 HD2 PRO 109 - HG3 MET 83 far 0 100 0 - 9.7-37.7 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 2 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.8-4.2 3.8=100 HD2 PRO 109 - HG2 MET 83 far 0 100 0 - 9.7-36.7 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 2 assignments used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 109 - HB3 MET 83 far 0 100 0 - 8.5-37.1 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 2.2-3.0 3.0=100 ?HB3 LEU 73 - HA MET 83 far 4 39 10 - 4.3-6.9 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.8-9.4 QB GLN 91 - HA MET 83 far 0 81 0 - 8.9-11.2 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): 2 out of 8 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 1.9-3.2 111=81, 110/2.1=70...(16) HA GLU 53 + QG2 THR 56 OK 31 83 45 82 3.3-6.3 3.3/2078=27, 3.0/2081=25...(14) HA THR 56 - QG2 THR 356 far 3 100 3 - 3.4-54.5 HA ALA 55 - QG2 THR 356 far 2 68 3 - 1.7-54.0 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.7-6.0 HA GLU 53 - QG2 THR 356 far 0 83 0 - 4.9-55.1 HA ALA 117 - QG2 THR 56 far 0 96 0 - 8.4-19.8 HA ALA 117 - QG2 THR 356 far 0 96 0 - 8.6-45.8 Violated in 13 structures by 0.10 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 13 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.8 285=100, 731/1.8=76...(17) HD3 PRO 112 - HE2 LYS 380 far 0 90 0 - 6.5-72.5 HD3 PRO 112 - HE2 LYS 80 far 0 90 0 - 6.7-39.1 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 6.8-15.3 HA GLU 113 - HE2 LYS 380 far 0 99 0 - 7.5-73.5 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 7.6-11.6 HA2 GLY 110 - HE2 LYS 80 far 0 60 0 - 7.7-39.7 HA GLU 113 - HE2 LYS 80 far 0 99 0 - 8.0-35.1 HA VAL 104 - HE2 LYS 80 far 0 99 0 - 8.1-27.6 HA LYS 80 - HE2 LYS 380 far 0 100 0 - 8.3-68.5 HA2 GLY 110 - HE2 LYS 380 far 0 60 0 - 8.5-71.5 HA LEU 62 - HE2 LYS 80 far 0 98 0 - 9.0-20.6 HA LEU 84 - HE2 LYS 380 far 0 65 0 - 9.8-71.4 Violated in 2 structures by 0.02 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 2.2-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 13 85 15 - 4.8-10.2 ?HB3 LEU 73 - HA LYS 80 poor 13 63 20 - 3.3-9.7 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 2.1-4.2 4.1=74, 1.8/283=74...(10) ?HB3 LEU 73 - HA LYS 80 far 17 97 18 - 3.3-9.7 Violated in 12 structures by 0.21 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-4.9 1.8/285=82, 2864/3.0=76...(14) HE3 LYS 80 - HA LYS 380 far 0 100 0 - 9.5-68.6 Violated in 1 structures by 0.00 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 11 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-4.2 4.1=100 HD3 PRO 112 - HG3 LYS 380 far 5 90 5 - 5.3-72.7 HA VAL 104 - HG3 LYS 80 far 2 99 3 - 4.9-26.5 HA ARG 66 - HG3 LYS 80 far 2 97 3 - 4.6-15.9 HD3 PRO 112 - HG3 LYS 80 far 2 90 3 - 5.7-37.6 HA2 GLY 110 - HG3 LYS 80 far 2 60 3 - 4.3-38.5 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.0-11.6 HA GLU 113 - HG3 LYS 380 far 0 99 0 - 6.1-75.0 HA LEU 62 - HG3 LYS 80 far 0 98 0 - 6.3-22.2 HA GLU 113 - HG3 LYS 80 far 0 99 0 - 6.7-33.1 HA2 GLY 110 - HG3 LYS 380 far 0 60 0 - 9.2-72.9 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 13 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.4-3.7 4.1=100 HD3 PRO 112 - HG2 LYS 80 far 5 90 5 - 5.7-37.9 HA LEU 84 - HG2 LYS 80 far 3 65 5 - 4.6-10.8 HA ARG 66 - HG2 LYS 80 far 2 97 3 - 4.5-15.8 HD3 PRO 112 - HG2 LYS 380 far 2 90 3 - 4.4-73.5 HA2 GLY 110 - HG2 LYS 80 far 2 60 3 - 5.4-38.5 HA VAL 104 - HG2 LYS 80 far 0 99 0 - 6.5-26.4 HA LEU 62 - HG2 LYS 80 far 0 98 0 - 7.0-21.4 HA GLU 113 - HG2 LYS 80 far 0 99 0 - 7.4-33.3 HA GLU 113 - HG2 LYS 380 far 0 99 0 - 7.6-73.9 HA2 GLY 110 - HG2 LYS 380 far 0 60 0 - 9.5-71.8 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 9.6-69.5 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 9.8-69.6 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 10 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 poor 18 65 28 - 4.4-9.9 HA ARG 66 - HB3 LYS 80 far 17 97 18 - 5.1-14.6 HA VAL 104 - HB3 LYS 80 far 2 99 3 - 5.7-28.7 HD3 PRO 112 - HB3 LYS 80 far 2 90 3 - 5.5-39.8 HA2 GLY 110 - HB3 LYS 80 far 2 60 3 - 5.6-40.7 HA GLU 113 - HB3 LYS 80 far 0 99 0 - 6.1-35.3 HD3 PRO 112 - HB3 LYS 380 far 0 90 0 - 6.5-74.7 HA LEU 62 - HB3 LYS 80 far 0 98 0 - 7.0-20.8 HA GLU 113 - HB3 LYS 380 far 0 99 0 - 7.5-72.5 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 10 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 66 - HB2 LYS 80 far 10 97 10 - 4.7-13.4 HA LEU 84 - HB2 LYS 80 far 8 65 13 - 5.0-10.5 HD3 PRO 112 - HB2 LYS 80 far 7 90 8 - 5.1-39.8 HD3 PRO 112 - HB2 LYS 380 far 2 90 3 - 4.7-73.6 HA VAL 104 - HB2 LYS 80 far 0 99 0 - 6.0-28.5 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 6.4-35.5 HA GLU 113 - HB2 LYS 380 far 0 99 0 - 6.6-73.3 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 6.9-40.6 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 7.3-20.4 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 12 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 1.9-4.4 4.2=100 HA ARG 66 - QD LYS 80 far 5 97 5 - 5.4-13.5 HA VAL 104 - QD LYS 80 far 2 99 3 - 5.8-23.2 HA GLU 113 - QD LYS 380 far 2 99 3 - 5.2-55.6 HA GLU 113 - QD LYS 80 far 2 99 3 - 5.4-29.3 HD3 PRO 112 - QD LYS 380 far 2 90 3 - 3.8-53.8 HD3 PRO 112 - QD LYS 80 far 2 90 3 - 4.9-33.1 HA2 GLY 110 - QD LYS 80 far 2 60 3 - 5.6-33.5 HA LEU 84 - QD LYS 80 far 0 65 0 - 5.9-10.2 HA LEU 62 - QD LYS 80 far 0 98 0 - 6.1-18.0 HA2 GLY 110 - QD LYS 380 far 0 60 0 - 7.0-53.8 HA LYS 80 - QD LYS 380 far 0 100 0 - 9.6-49.7 Violated in 1 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-4.9 731=100, 285/1.8=93...(14) HA GLU 113 - HE3 LYS 380 far 2 99 3 - 6.7-72.7 HD3 PRO 112 - HE3 LYS 80 far 2 90 3 - 4.9-38.6 HD3 PRO 112 - HE3 LYS 380 far 2 90 3 - 6.7-72.5 HA GLU 113 - HE3 LYS 80 far 0 99 0 - 7.0-34.5 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 7.2-11.6 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 7.2-15.9 HA2 GLY 110 - HE3 LYS 80 far 0 60 0 - 7.8-39.4 HA LEU 62 - HE3 LYS 80 far 0 98 0 - 8.1-20.6 HA VAL 104 - HE3 LYS 80 far 0 99 0 - 8.7-27.5 HA LYS 80 - HE3 LYS 380 far 0 100 0 - 9.5-68.6 HA2 GLY 110 - HE3 LYS 380 far 0 60 0 - 9.9-70.7 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 100 2.1-3.6 3.7=78, 884/2.9=57...(19) QB ALA 115 - HA LEU 62 far 0 71 0 - 5.6-21.6 QB ALA 115 - HA LEU 362 far 0 71 0 - 6.1-44.8 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.5-12.2 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 8.7-79.9 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 17 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.2-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 45 65 93 74 1.6-9.7 3.2/1958=34, 4.0/759=29...(8) HB2 ARG 108 - HA LEU 62 far 0 79 0 - 5.2-29.7 QB LEU 84 - HA LEU 62 far 0 83 0 - 5.3-10.5 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 5.8-27.7 QD LYS 80 - HA LEU 62 far 0 72 0 - 6.1-18.0 HG LEU 89 - HA LEU 62 far 0 54 0 - 6.8-13.2 QB ARG 48 - HA LEU 345 far 0 65 0 - 6.9-59.9 QE MET 83 - HA LEU 62 far 0 66 0 - 8.6-13.5 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 8.6-13.4 QB ARG 48 - HA LEU 362 far 0 47 0 - 9.2-52.1 QB ARG 48 - HA LEU 62 far 0 47 0 - 9.2-13.0 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 9.5-19.1 HG LEU 89 - HA LEU 362 far 0 54 0 - 9.6-77.7 QE MET 83 - HA LEU 45 far 0 87 0 - 9.9-16.3 HG3 PRO 109 - HA LEU 362 far 0 80 0 - 9.9-73.3 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 16 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.7 3.7=98, 2.1/764=85...(20) QG ARG 48 + HA LEU 45 OK 72 100 93 78 1.9-10.1 747/1958=36, 4.2/759=33...(9) QG ARG 66 - HA LEU 62 poor 18 54 85 40 2.2-5.3 4.3/2293=9, 42/3.0=8...(10) QB ALA 95 - HA LEU 62 far 0 82 0 - 5.2-7.9 QB ALA 43 - HA LEU 345 far 0 99 0 - 5.3-48.0 QG ARG 48 - HA LEU 345 far 0 100 0 - 6.0-58.7 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.1-6.7 HG2 LYS 80 - HA LEU 62 far 0 80 0 - 7.0-21.4 QG ARG 66 - HA LEU 45 far 0 73 0 - 7.7-15.2 QB ALA 95 - HA LEU 45 far 0 100 0 - 7.7-13.9 QG ARG 48 - HA LEU 362 far 0 82 0 - 8.6-53.3 QB ALA 95 - HA LEU 362 far 0 82 0 - 9.0-49.6 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.4-13.2 QB ALA 43 - HA LEU 62 far 0 81 0 - 9.5-14.1 QG ARG 74 - HA LEU 62 far 0 43 0 - 9.7-16.8 HG LEU 45 - HA LEU 345 far 0 100 0 - 9.7-77.7 Violated in 1 structures by 0.01 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-4.0 761=100, 2.1/764=89...(19) QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.4-9.3 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 6.8-10.2 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 7.0-49.7 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 7.0-49.9 QD1 LEU 45 - HA LEU 345 far 0 100 0 - 7.8-47.2 QD1 LEU 89 - HA LEU 45 far 0 100 0 - 8.6-20.9 QD1 LEU 45 - HA LEU 362 far 0 83 0 - 9.4-39.5 HG LEU 73 - HA LEU 45 far 0 63 0 - 9.5-17.1 HG LEU 73 - HA LEU 62 far 0 45 0 - 10.0-12.5 Violated in 8 structures by 0.05 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 13 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.8-3.4 764=100, 2.1/761=49...(21) QD1 LEU 65 + HA LEU 62 OK 45 54 100 83 1.5-2.8 906/3.6=22, 2361/4.0=22...(19) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 4.7-10.8 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 5.2-7.7 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 6.9-10.4 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 6.9-13.7 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 7.3-48.5 QD2 LEU 45 - HA LEU 362 far 0 83 0 - 7.6-39.0 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 7.7-43.2 QD2 LEU 45 - HA LEU 345 far 0 100 0 - 9.0-49.0 QD1 LEU 65 - HA LEU 362 far 0 54 0 - 9.1-49.1 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.2-13.7 QD1 LEU 65 - HA LEU 345 far 0 73 0 - 9.3-41.4 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 11 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.2-3.0 3.0=100 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 6.7-11.9 HA2 GLY 94 - HB2 LEU 362 far 0 99 0 - 8.1-75.0 HA LEU 84 - HB2 LEU 62 far 0 100 0 - 8.1-11.5 HA3 GLY 94 - HB2 LEU 362 far 0 70 0 - 8.3-76.4 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 8.5-79.0 HA3 GLY 94 - HB2 LEU 45 far 0 71 0 - 8.8-21.9 HA LYS 80 - HB2 LEU 62 far 0 65 0 - 8.9-19.7 HA2 GLY 94 - HB2 LEU 45 far 0 99 0 - 9.5-21.2 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-2.7 3.0=100 HA3 GLY 94 - HB3 LEU 45 far 0 71 0 - 9.1-21.3 HA2 GLY 94 - HB3 LEU 45 far 0 99 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.6-3.7 3.7=100 HA LYS 80 - QG ARG 74 far 3 32 10 - 3.0-9.3 HA LEU 84 - QG ARG 74 far 1 60 3 - 4.7-10.4 HA LEU 62 - QG ARG 74 far 0 46 0 - 9.7-16.8 HA LEU 45 - HG LEU 345 far 0 100 0 - 9.7-77.7 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.72 A): 1 out of 15 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.3-4.0 749=95, 764/2.1=87...(19) HA LEU 84 - QD1 LEU 89 far 5 61 8 - 3.3-8.5 HA LEU 93 - QD1 LEU 89 far 4 56 8 - 4.6-9.2 HA LYS 80 - QD1 LEU 89 far 2 33 5 - 3.3-12.8 HA2 GLY 94 - QD1 LEU 89 far 1 59 3 - 4.6-11.4 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 5.5-10.8 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 6.8-10.2 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 7.0-49.9 HA LYS 80 - QD1 LEU 389 far 0 33 0 - 7.4-47.6 HA LEU 45 - QD1 LEU 345 far 0 100 0 - 7.8-47.2 HA LEU 45 - QD1 LEU 89 far 0 61 0 - 8.6-20.9 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 8.6-49.8 HA3 GLY 94 - QD1 LEU 45 far 0 71 0 - 9.4-17.4 HA LEU 62 - QD1 LEU 345 far 0 87 0 - 9.4-39.5 HA2 GLY 94 - QD1 LEU 45 far 0 99 0 - 9.8-16.4 Violated in 11 structures by 0.08 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 13 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 1.8-3.4 750=54, 761/2.1=41...(20) HA2 GLY 94 - QD2 LEU 89 far 5 97 5 - 3.0-10.9 HA LEU 93 - QD2 LEU 89 far 5 94 5 - 4.1-8.1 HA3 GLY 94 - QD2 LEU 89 far 3 67 5 - 3.2-10.5 HA LEU 84 - QD2 LEU 89 far 2 98 3 - 4.3-8.8 HA LYS 80 - QD2 LEU 89 far 2 62 3 - 4.3-14.7 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.7-10.8 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 7.3-48.5 HA LEU 62 - QD2 LEU 345 far 0 87 0 - 7.6-39.0 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 8.4-15.6 HA LEU 45 - QD2 LEU 345 far 0 100 0 - 9.0-49.0 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.1-14.7 HA LYS 80 - QD2 LEU 389 far 0 62 0 - 9.9-46.4 Violated in 1 structures by 0.02 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 14 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 OK 66 89 78 96 1.6-28.4 3837/3.1=51...(14) HD3 PRO 112 - HB3 LEU 62 poor 19 71 28 - 4.8-31.5 HA ARG 66 - HB3 LEU 62 far 13 85 15 - 3.3-8.1 HA GLU 113 - HB3 LEU 362 far 11 89 13 - 2.6-78.1 HD3 PRO 112 - HB3 LEU 362 far 4 71 5 - 5.3-76.5 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.6-12.0 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 6.8-12.4 HA LYS 80 - HB3 LEU 62 far 0 98 0 - 7.9-20.3 HA VAL 104 - HB3 LEU 62 far 0 90 0 - 8.9-22.1 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 9.3-79.5 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 9.7-14.5 HA2 GLY 94 - HB3 LEU 362 far 0 73 0 - 9.8-75.4 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 10.0-15.0 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 3 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 62 - HB3 LEU 362 far 0 100 0 - 9.5-47.8 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): 3 out of 15 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-3.6 3.7=100 HA GLU 113 + HG LEU 62 OK 51 89 58 99 1.6-26.7 3837/2.1=74, 8156/2.1=42...(15) HD3 PRO 112 + HG LEU 62 OK 23 71 33 100 4.9-30.0 ~3747=50, ~8210=48...(23) HA GLU 113 - HG LEU 362 far 13 89 15 - 2.2-79.8 HA ARG 66 - HG LEU 62 far 13 85 15 - 5.1-9.9 HD3 PRO 112 - HG LEU 362 far 11 71 15 - 4.4-76.3 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.6-10.5 HA VAL 104 - HG LEU 62 far 0 90 0 - 7.4-20.0 HA LEU 84 - HG LEU 62 far 0 87 0 - 7.4-12.1 HA2 GLY 94 - HG LEU 362 far 0 73 0 - 7.4-75.4 HA3 GLY 94 - HG LEU 362 far 0 99 0 - 8.4-76.7 HA LYS 80 - HG LEU 62 far 0 98 0 - 8.5-18.5 HA LEU 93 - HG LEU 362 far 0 60 0 - 9.0-79.4 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 9.6-13.5 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 9.8-13.5 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 17 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.1-4.0 4.0=75, 147/2.1=70...(24) HA GLU 113 + QD1 LEU 62 OK 75 89 85 100 1.7-21.5 3837=67, 3842/8301=49...(22) HA GLU 113 - QD1 LEU 362 far 13 89 15 - 1.9-50.0 HD3 PRO 112 - QD1 LEU 62 far 7 71 10 - 5.0-23.2 HA ARG 66 - QD1 LEU 62 far 2 85 3 - 5.1-9.0 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 5.2-9.8 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 5.3-45.2 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 5.4-16.2 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 6.6-47.8 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 6.7-44.5 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 6.9-10.2 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 7.2-45.6 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 7.5-48.1 HA LYS 80 - QD1 LEU 62 far 0 98 0 - 8.3-16.8 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 8.4-12.5 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 8.6-12.2 HA LEU 62 - QD1 LEU 362 far 0 100 0 - 9.3-47.1 Violated in 1 structures by 0.01 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 3 out of 16 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.7-3.5 147=72, 2.9/888=41...(29) HA GLU 113 + QD2 LEU 62 OK 51 89 60 97 2.4-20.7 3837/2.1=40...(21) HD3 PRO 112 + QD2 LEU 62 OK 45 71 65 98 3.7-24.4 3.0/8210=44, 2.3/3747=39...(25) HA ARG 66 - QD2 LEU 62 far 8 85 10 - 2.8-7.6 HA GLU 113 - QD2 LEU 362 far 7 89 8 - 3.9-48.5 HD3 PRO 112 - QD2 LEU 362 far 5 71 8 - 3.8-47.7 HA LEU 93 - QD2 LEU 62 far 2 60 3 - 4.3-7.3 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 5.8-15.7 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.1-8.3 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 7.4-10.0 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 7.4-10.2 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 7.9-15.9 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 8.0-47.0 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 8.9-50.3 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 8.9-48.1 HA VAL 104 - QD2 LEU 362 far 0 90 0 - 9.0-46.0 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 18 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-3.2 3.1=100 QB LEU 84 - QD2 LEU 62 far 17 100 18 - 4.4-6.5 HG3 PRO 109 - QD2 LEU 62 far 10 100 10 - 4.4-21.7 HB2 ARG 108 - QD2 LEU 62 far 2 97 3 - 2.5-22.5 HG LEU 89 - QD2 LEU 62 far 2 81 3 - 4.7-8.5 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 5.4-13.4 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 6.1-14.6 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 6.3-45.3 QE MET 83 - QD2 LEU 62 far 0 81 0 - 7.6-10.8 HG3 ARG 103 - QD2 LEU 62 far 0 98 0 - 8.1-14.3 HB2 LEU 62 - QD2 LEU 362 far 0 100 0 - 8.1-49.4 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 8.5-46.9 HG3 ARG 123 - QD2 LEU 62 far 0 100 0 - 9.1-12.9 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.2-11.2 HG3 ARG 103 - QD2 LEU 362 far 0 98 0 - 9.8-42.5 HB2 ARG 108 - QD2 LEU 362 far 0 97 0 - 9.8-46.6 HG3 ARG 123 - QD2 LEU 362 far 0 100 0 - 9.9-42.0 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.8 3.7=100 HA LEU 89 - HG LEU 65 far 7 87 8 - 5.8-11.3 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.5-22.1 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.1-70.2 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 - 8.8-14.6 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 9 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.2-4.0 4.1=84, 793/2.1=80...(14) HA LEU 89 + QD1 LEU 65 OK 27 87 38 83 4.0-8.0 3177/2361=33...(6) HA ALA 116 - QD1 LEU 365 far 0 99 0 - 5.7-43.4 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.0-17.4 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 7.4-20.1 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 8.3-41.5 HD2 PRO 98 - QD1 LEU 365 far 0 83 0 - 8.7-45.9 HD2 PRO 98 - QD1 LEU 65 far 0 83 0 - 8.9-13.7 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 9.7-50.2 Violated in 3 structures by 0.01 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-3.6 168=87, 8287/2.1=54...(15) HA LEU 89 - QD2 LEU 65 far 7 87 8 - 4.8-8.1 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.7-41.3 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.9-18.3 HD2 PRO 98 - QD2 LEU 65 far 0 83 0 - 8.2-13.1 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 8.4-21.0 QD PRO 38 - QD2 LEU 65 far 0 97 0 - 9.6-18.5 Violated in 2 structures by 0.04 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 far 14 83 18 - 3.8-9.8 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.1-14.3 HA LEU 96 - HB3 LEU 68 far 0 100 0 - 9.3-17.5 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 2 out of 11 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.3-3.8 3.7=100 HA2 GLY 39 + QG PRO 38 OK 94 99 100 95 3.7-4.8 1503/2.2=46...(9) HA ALA 42 - QG PRO 38 far 5 97 5 - 4.6-8.9 HA2 GLY 39 - QG PRO 338 far 2 99 3 - 5.1-58.7 HA ALA 43 - HG LEU 68 far 2 83 3 - 4.3-11.4 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.3-10.9 HA LEU 96 - QG PRO 38 far 0 99 0 - 5.9-28.9 HA ALA 42 - HG LEU 368 far 0 99 0 - 8.3-70.9 HA LEU 68 - QG PRO 38 far 0 99 0 - 8.3-16.8 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.3-15.1 HA2 GLY 39 - HG LEU 68 far 0 100 0 - 9.4-18.2 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 8 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.1-4.1 4.0=100 HA ALA 43 - QD1 LEU 68 far 8 83 10 - 4.4-9.4 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 6.7-12.8 HA LEU 96 - QD1 LEU 68 far 0 100 0 - 7.1-13.5 HA ALA 42 - QD1 LEU 368 far 0 99 0 - 7.6-41.0 HD2 PRO 58 - QD1 LEU 368 far 0 73 0 - 8.8-42.3 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.1-12.5 HA2 GLY 39 - QD1 LEU 68 far 0 100 0 - 9.1-15.9 Violated in 2 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 8 assignments used, quality = 0.97: * HA LEU 68 + QD2 LEU 68 OK 97 100 100 97 1.7-3.3 196=73, 195/2.1=43...(12) HA ALA 43 - QD2 LEU 68 far 6 83 8 - 2.8-9.9 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 6.4-41.3 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 6.9-13.4 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 8.9-13.7 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 9.0-15.7 HA LEU 96 - QD2 LEU 68 far 0 100 0 - 9.3-15.8 HA ALA 43 - QD2 LEU 368 far 0 83 0 - 9.6-44.1 Violated in 2 structures by 0.03 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 4 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.5-3.7 3.7=87, 2.5/321=56...(14) HA LYS 80 + HG LEU 84 OK 31 65 60 79 1.6-11.2 816/2.1=27, ~2860=22...(10) HA LEU 62 - HG LEU 84 far 0 87 0 - 6.1-11.0 HA3 GLY 94 - HG LEU 84 far 0 71 0 - 9.0-18.6 Violated in 2 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 6 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 84 OK 97 100 100 97 1.6-2.5 2.9/3025=41, 4.0=40...(19) HA LYS 80 + QD1 LEU 84 OK 49 65 85 87 1.8-7.4 3.0/2860=23, 3.6/1046=22...(17) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 6.9-10.4 HA3 GLY 94 - QD1 LEU 84 far 0 71 0 - 7.9-14.8 HA LEU 93 - QD1 LEU 84 far 0 97 0 - 8.7-14.0 HA2 GLY 94 - QD1 LEU 84 far 0 99 0 - 9.3-15.3 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 2 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HA GLU 76 - HB3 LEU 86 far 0 100 0 - 8.4-15.8 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.3-4.1 4.0=98, 827/2.1=93...(15) HA GLU 76 - QD1 LEU 86 far 2 100 3 - 5.1-13.5 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 6.8-19.0 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 8.5-46.5 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.4-12.2 Violated in 10 structures by 0.06 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 14 assignments used, quality = 0.99: * HA LEU 86 + QD2 LEU 86 OK 99 100 100 99 2.4-3.9 339=80, 337/2.1=37...(16) HA ARG 103 - QD2 LEU 122 poor 19 75 25 - 3.2-8.5 HA ARG 103 - QD2 LEU 422 far 2 75 3 - 4.1-47.9 HA PRO 98 - QD2 LEU 122 far 1 40 3 - 1.8-16.6 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.4-8.5 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 4.4-46.6 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 4.9-46.1 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 5.6-48.6 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 5.6-13.8 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 7.2-12.1 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 7.5-12.8 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 8.0-19.9 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 8.5-46.7 HA LEU 86 - QD2 LEU 422 far 0 78 0 - 9.3-34.1 Violated in 18 structures by 0.45 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 20 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...(17) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.3-4.1 3544/1.8=75, 4.1=69...(16) HA PRO 98 - HG2 ARG 423 far 4 49 8 - 2.3-76.5 HA ARG 103 - HG2 ARG 403 far 3 62 5 - 4.0-80.4 HA LEU 118 - HG2 ARG 423 far 2 90 3 - 4.9-79.3 HA ARG 103 - HG2 ARG 123 far 2 87 3 - 4.4-14.2 HA2 GLY 57 - HG2 ARG 423 far 2 73 3 - 4.4-77.0 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 5.3-10.4 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 5.3-78.0 HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 5.4-20.3 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.0-13.0 HA LEU 118 - HG2 ARG 403 far 0 65 0 - 6.3-79.6 HA ARG 103 - HG2 ARG 423 far 0 87 0 - 6.6-78.5 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.8-10.1 HA2 GLY 57 - HG2 ARG 403 far 0 50 0 - 7.9-78.7 HA GLU 76 - HG LEU 86 far 0 100 0 - 8.0-16.5 HA3 GLY 39 - HG LEU 86 far 0 81 0 - 8.0-21.6 HA2 GLY 57 - HG2 ARG 103 far 0 50 0 - 8.2-16.3 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 8.5-20.2 HA GLU 76 - HG LEU 386 far 0 100 0 - 9.6-77.5 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HA ALA 95 - HB3 LEU 87 far 2 100 3 - 5.1-12.1 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 6.9-17.2 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 3 out of 7 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 OK 26 100 28 93 4.4-7.6 8320/4.0=32, 3109/3.1=28...(17) QD1 LEU 65 + HB3 LEU 87 OK 23 93 38 66 1.9-7.6 2401/1167=23...(15) ?HB3 LEU 73 - HB3 LEU 87 far 2 95 3 - 4.6-8.7 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 6.8-8.5 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 6.9-11.6 QD2 LEU 45 - HB3 LEU 387 far 0 97 0 - 7.3-43.0 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 QB GLN 91 + HA LEU 87 OK 29 100 93 32 1.9-5.1 3218/4.0=14, ~3211=7...(6) HB3 MET 83 - HA LEU 87 far 0 68 0 - 6.8-10.0 QG ARG 124 - HA LEU 387 far 0 97 0 - 9.0-38.5 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.7-4.3 3.7=100 HA ALA 95 - HG LEU 87 far 0 100 0 - 7.5-14.4 HA GLU 41 - HG LEU 87 far 0 60 0 - 8.1-18.5 HA GLU 41 - HG LEU 387 far 0 60 0 - 9.9-66.5 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.3-4.1 4.0=100 HA ALA 95 - QD1 LEU 87 far 2 100 3 - 5.3-12.3 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 6.7-16.0 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 9.9-39.8 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 1.6-4.1 349=50, 348/2.1=45...(15) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 5.4-17.1 HA ALA 95 - QD2 LEU 87 far 0 100 0 - 7.2-12.6 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 8.4-40.2 HA PRO 38 - QD2 LEU 87 far 0 68 0 - 10.0-16.1 Violated in 12 structures by 0.36 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 13 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 59 - HB3 LEU 389 far 2 83 3 - 5.3-71.6 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 6.6-11.4 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 6.8-27.3 QA GLY 106 - HB3 LEU 89 far 0 90 0 - 7.7-22.6 HA ALA 115 - HB3 LEU 389 far 0 100 0 - 8.2-67.5 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 8.3-25.3 QA GLY 106 - HB3 LEU 389 far 0 90 0 - 8.9-50.1 HA ALA 116 - HB3 LEU 389 far 0 97 0 - 9.4-69.6 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 2 out of 8 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 23 87 45 58 3.1-6.9 1147/1146=19, 364/3.0=17...(6) HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.3-2.9 2.1/1781=56 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 17 assignments used, quality = 0.98: * HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.7-3.5 365=63, 3.0/3184=45...(10) HA ALA 115 - QD2 LEU 389 far 2 100 3 - 4.0-41.1 HA GLN 59 - QD2 LEU 389 far 2 83 3 - 3.9-44.4 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.4-20.6 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 4.7-12.6 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 4.9-10.6 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 5.7-16.9 QA GLY 106 - QD2 LEU 389 far 0 90 0 - 5.7-26.5 HA ALA 116 - QD2 LEU 389 far 0 97 0 - 5.8-42.8 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.9-19.2 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 6.1-41.9 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 7.3-12.5 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 7.9-12.7 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.2-12.4 HA GLN 82 - QD2 LEU 389 far 0 89 0 - 9.2-47.3 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 9.4-49.1 HA GLN 59 - QD2 LEU 345 far 0 79 0 - 9.9-35.5 Violated in 8 structures by 0.20 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 17 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-3.8 856/2.1=84, 3.9=78...(8) HA ALA 115 - QD1 LEU 89 far 12 100 13 - 3.7-22.7 QA GLY 106 - QD1 LEU 89 far 2 90 3 - 4.9-18.3 HA GLN 82 - QD1 LEU 89 far 2 89 3 - 4.8-10.2 HA GLN 59 - QD1 LEU 389 far 2 83 3 - 3.2-45.8 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 5.3-12.1 HA ALA 115 - QD1 LEU 389 far 0 100 0 - 6.1-42.4 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 6.1-21.5 HA LEU 65 - QD1 LEU 345 far 0 47 0 - 7.1-42.3 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 7.3-49.4 HA ALA 116 - QD1 LEU 389 far 0 97 0 - 8.0-44.1 QA GLY 106 - QD1 LEU 389 far 0 90 0 - 8.0-27.6 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 8.1-13.7 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 8.2-13.0 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.5-11.5 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 9.4-51.3 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 9.9-51.0 Violated in 6 structures by 0.04 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 11 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-3.8 4.3=100 HA ALA 115 - HG LEU 89 far 2 100 3 - 6.1-25.3 QA GLY 106 - HG LEU 89 far 2 90 3 - 6.1-20.3 HA GLN 82 - HG LEU 89 far 2 89 3 - 4.6-11.5 HA GLN 59 - HG LEU 389 far 2 83 3 - 5.9-72.9 HA ALA 115 - HG LEU 389 far 0 100 0 - 6.4-68.8 HA ALA 116 - HG LEU 389 far 0 97 0 - 8.4-70.8 HA ALA 116 - HG LEU 89 far 0 97 0 - 8.4-23.8 QA GLY 106 - HG LEU 389 far 0 90 0 - 8.5-51.3 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.7-13.8 HA GLN 59 - HG LEU 89 far 0 83 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 86 - HA GLN 82 far 8 81 10 - 3.4-9.8 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 5.8-11.1 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 5.8-10.9 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 6.6-11.4 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 6.6-76.7 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 2.9=100 HA2 GLY 94 + HB3 LEU 93 OK 84 100 90 94 3.8-5.5 2.9/1178=51, ~1176=35...(11) HA LEU 84 - HB3 LEU 93 far 0 97 0 - 8.1-14.7 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.5-12.2 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 8.7-79.9 HD3 PRO 126 - HB3 LEU 393 far 0 83 0 - 9.9-61.7 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.7 389=100, 881/2.1=85...(16) HA2 GLY 94 - HG LEU 93 far 7 100 8 - 3.7-7.0 HA LEU 84 - QG PRO 75 lone 3 92 33 9 2.9-9.3 ~2714=9 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.6-12.0 HA LEU 62 - QG PRO 75 far 0 55 0 - 8.1-16.3 HA LEU 84 - HG LEU 93 far 0 97 0 - 8.2-15.1 HA LEU 62 - HG LEU 393 far 0 60 0 - 8.4-79.1 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.6-10.5 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 7.8-10.8 HG LEU 62 - HA LEU 393 far 0 73 0 - 9.0-79.4 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.8-3.9 3.8=100 HA2 GLY 94 + QD1 LEU 93 OK 21 100 23 95 2.5-6.2 ~1180=33, 3305/3300=33...(12) HA LEU 84 - QD1 LEU 93 far 0 97 0 - 5.6-12.4 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.6-11.0 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 8.0-49.9 HA LEU 93 - QD1 LEU 393 far 0 100 0 - 10.0-49.7 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.7-3.5 391=97, 389/2.1=50...(21) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.8-6.2 HA LEU 84 - QD2 LEU 93 far 0 97 0 - 5.0-12.5 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.4-9.3 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 7.0-49.7 Violated in 4 structures by 0.05 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.6-4.1 887/2.1=88, 4.0=74...(13) HA LEU 118 - QD1 LEU 418 far 5 100 5 - 4.9-44.4 HA ARG 103 - QD1 LEU 418 far 2 97 3 - 4.4-48.0 HA ARG 103 - QD1 LEU 118 far 2 97 3 - 5.0-9.9 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 6.6-18.0 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 8.9-48.6 Violated in 18 structures by 0.39 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.93: * HA LEU 118 + QD2 LEU 118 OK 93 100 100 93 2.3-4.1 530=42, 886/2.1=39...(11) HA LEU 118 - QD2 LEU 418 far 3 100 3 - 2.5-45.6 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 4.7-10.1 HA ARG 103 - QD2 LEU 418 far 0 97 0 - 6.9-48.8 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 7.4-18.8 HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 8.7-47.9 Violated in 19 structures by 0.59 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 2.6-3.8 887/2.1=94, 528=86...(11) HA LEU 118 - HG LEU 418 far 3 100 3 - 4.5-74.4 HA ARG 103 - HG LEU 418 far 0 97 0 - 7.3-78.6 HA ARG 103 - HG LEU 118 far 0 97 0 - 7.4-12.4 HA2 GLY 57 - HG LEU 118 far 0 90 0 - 8.7-20.5 HA2 GLY 57 - HG LEU 418 far 0 90 0 - 9.7-78.8 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 4 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 118 - QD2 LEU 418 far 3 100 3 - 3.7-46.6 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 6.6-11.2 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 6.9-23.4 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): 2 out of 8 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 123 + HB3 LEU 122 OK 33 90 40 92 3.9-5.7 2.9/1881=36, 934/3.1=25...(13) HA ARG 123 - HB3 LEU 422 far 5 90 5 - 4.1-79.0 HA GLN 107 - HB3 LEU 122 far 2 89 3 - 4.7-11.8 HA LEU 122 - HB3 LEU 422 far 0 100 0 - 5.2-77.7 HA ARG 108 - HB3 LEU 122 far 0 100 0 - 6.1-14.8 HA GLN 107 - HB3 LEU 422 far 0 89 0 - 7.2-74.4 HA ARG 108 - HB3 LEU 422 far 0 100 0 - 7.8-69.1 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.8 563=100, 2.9/1324=79...(18) HA ARG 123 + HG LEU 122 OK 77 90 88 98 3.3-6.6 2.9/3989=56, 934/2.1=38...(12) HA LEU 122 - HG LEU 422 far 5 100 5 - 2.8-76.7 HA ARG 123 - HG LEU 422 far 5 90 5 - 5.2-78.0 HA ARG 108 - HG LEU 122 far 2 100 3 - 5.4-16.0 HA GLN 107 - HG LEU 122 far 0 89 0 - 6.7-13.6 HA ARG 108 - HG LEU 422 far 0 100 0 - 7.4-70.8 HA GLN 107 - HG LEU 422 far 0 89 0 - 9.3-76.0 Violated in 1 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 7.2-16.0 QB ALA 117 - HB3 LEU 396 far 0 78 0 - 7.4-42.7 HB3 LEU 122 - HB3 LEU 396 far 0 71 0 - 7.6-68.9 HB2 LEU 96 - HB3 LEU 396 far 0 100 0 - 7.9-80.7 QG ARG 108 - HB3 LEU 96 far 0 90 0 - 7.9-18.4 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 8.4-15.3 QG ARG 108 - HB3 LEU 396 far 0 90 0 - 8.6-58.1 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 9.2-14.2 HB3 LEU 68 - HB3 LEU 96 far 0 60 0 - 9.9-18.4 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 6 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 396 far 4 71 5 - 3.6-77.3 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 6.2-11.5 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 7.8-10.8 HA LEU 96 - HB3 LEU 396 far 0 100 0 - 8.1-82.3 HA GLU 85 - HB3 LEU 96 far 0 99 0 - 9.3-15.6 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-2.9 3.1=100 QD1 LEU 96 - HB3 LEU 396 far 0 100 0 - 6.6-50.3 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 6.0-49.5 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 10 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 poor 12 85 28 51 4.6-8.8 1746/3.1=21, 919/3.0=14...(7) HB2 LEU 122 - HB3 LEU 396 far 0 68 0 - 6.9-69.8 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 7.2-52.2 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 8.0-14.9 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 8.7-17.2 HB2 ARG 124 - HB3 LEU 96 far 0 76 0 - 8.9-19.7 HG LEU 96 - HB3 LEU 396 far 0 100 0 - 8.9-81.7 QB ARG 66 - HB3 LEU 96 far 0 95 0 - 9.0-15.4 HB3 PRO 109 - HB3 LEU 396 far 0 96 0 - 9.5-72.4 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 far 3 100 3 - 5.3-50.7 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.8 3.1=100 QD1 LEU 96 - HB2 LEU 396 far 0 100 0 - 7.0-51.5 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 5 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 396 far 4 71 5 - 4.1-78.9 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 6.0-11.1 HA LEU 96 - HB2 LEU 396 far 0 100 0 - 7.8-81.7 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.6-4.1 3.8=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 6.5-51.1 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.6-4.1 3.8=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 6.5-51.1 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 + HA LEU 96 OK 67 83 83 98 3.1-6.5 3465/931=59, 1609/3.8=56...(12) QD1 LEU 93 - HA LEU 96 far 9 92 10 - 4.9-9.5 QG2 ILE 100 - HA LEU 396 far 8 83 10 - 2.6-48.6 QG1 VAL 88 - HA LEU 96 far 5 95 5 - 5.4-10.2 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 7.6-14.3 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 7.8-14.8 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 7.8-44.3 HB3 LEU 96 - HA LEU 396 far 0 100 0 - 8.1-82.3 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 9.3-49.5 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 9.7-43.5 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.4-3.8 3.7=100 QB ALA 61 + HA LEU 96 OK 32 85 65 59 4.3-7.4 1602/3343=34...(6) HB2 ARG 124 - HA LEU 96 far 0 76 0 - 7.3-20.1 QB ALA 61 - HA LEU 396 far 0 85 0 - 7.6-52.1 HG LEU 96 - HA LEU 396 far 0 100 0 - 8.0-82.7 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 8.0-70.7 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 9.0-16.4 QB ARG 66 - HA LEU 96 far 0 95 0 - 10.0-15.0 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 9 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 96 - HA LEU 396 far 0 100 0 - 7.8-81.7 QB ALA 117 - HA LEU 396 far 0 78 0 - 8.1-43.5 HB3 LEU 122 - HA LEU 396 far 0 71 0 - 8.4-69.8 QB ALA 117 - HA LEU 96 far 0 78 0 - 9.3-15.3 HB3 LEU 68 - HA LEU 96 far 0 60 0 - 9.3-17.5 QG ARG 108 - HA LEU 96 far 0 90 0 - 9.5-20.2 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.5-16.7 QB ALA 63 - HA LEU 96 far 0 100 0 - 9.6-13.3 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 6 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.4-3.8 3.7=100 HD2 PRO 58 - HG LEU 396 far 7 71 10 - 2.7-80.1 HD2 PRO 58 - HG LEU 96 far 2 71 3 - 4.6-10.8 HA GLU 90 - HG LEU 96 far 0 60 0 - 7.8-11.2 HA LEU 96 - HG LEU 396 far 0 100 0 - 8.0-82.7 HA GLU 85 - HG LEU 96 far 0 99 0 - 8.3-15.4 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 8 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.6-4.1 3.8=100 HD2 PRO 58 - QD1 LEU 96 far 9 71 13 - 5.3-8.3 HD2 PRO 58 - QD1 LEU 396 far 7 71 10 - 1.8-48.7 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 6.2-11.3 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.3-8.8 HA LEU 96 - QD1 LEU 396 far 0 100 0 - 6.5-51.1 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.7-15.7 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 8.8-46.6 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 9 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.5-3.5 3.8=67, 3.0/1189=44...(19) HD2 PRO 58 - QD2 LEU 96 far 11 71 15 - 2.8-8.2 HD2 PRO 58 - QD2 LEU 396 far 5 71 8 - 3.0-48.8 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 4.9-50.2 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.6-10.0 HA GLU 85 - QD2 LEU 96 far 0 99 0 - 8.1-12.6 HA ALA 43 - QD2 LEU 96 far 0 85 0 - 9.0-18.9 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.1-14.9 HA2 GLY 39 - QD2 LEU 96 far 0 100 0 - 9.8-24.8 Violated in 8 structures by 0.06 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 0 100 0 - 6.5-51.8 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 2 out of 13 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.3-4.1 563/2.1=72, 3.9=69...(19) HA ARG 123 + QD1 LEU 122 OK 62 90 73 95 2.2-5.7 934/2.1=33, ~3992=24...(17) HA LEU 122 - QD1 LEU 422 far 5 100 5 - 3.6-45.6 HA ARG 123 - QD1 LEU 422 far 5 90 5 - 2.4-46.7 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.0-10.4 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 5.7-12.8 HA GLN 107 - QD1 LEU 422 far 0 89 0 - 5.9-47.9 HA ARG 108 - QD1 LEU 422 far 0 100 0 - 7.3-43.5 HB THR 56 - QD1 LEU 422 far 0 83 0 - 8.0-45.9 HB THR 56 - QD1 LEU 122 far 0 83 0 - 8.7-16.4 HA ALA 61 - QD1 LEU 422 far 0 99 0 - 8.9-42.9 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 9.3-15.2 HA3 GLY 110 - QD1 LEU 422 far 0 57 0 - 9.9-40.7 Violated in 19 structures by 0.39 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 17 assignments used, quality = 0.99: * HA LEU 122 + QD2 LEU 122 OK 98 100 100 98 1.8-3.6 563/2.1=48, 565=45...(19) HA ARG 123 + QD2 LEU 122 OK 65 90 85 85 2.1-5.4 2.9/3992=24, 2.5/4039=23...(16) HA LEU 122 - QD2 LEU 422 far 5 100 5 - 2.0-47.8 HA ARG 123 - QD2 LEU 422 far 2 90 3 - 4.2-48.9 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 4.6-11.7 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 5.0-33.2 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 5.0-14.3 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 6.3-41.5 HA GLN 107 - QD2 LEU 422 far 0 89 0 - 6.7-46.2 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 7.1-33.2 HB THR 56 - QD2 LEU 422 far 0 83 0 - 7.4-44.2 HA ARG 108 - QD2 LEU 422 far 0 100 0 - 7.7-41.8 HA3 GLY 110 - QD2 LEU 386 far 0 38 0 - 8.6-38.2 HA ARG 108 - QD2 LEU 86 far 0 77 0 - 8.9-29.8 HA ALA 61 - QD2 LEU 422 far 0 99 0 - 9.0-41.2 HA3 GLY 110 - QD2 LEU 122 far 0 57 0 - 9.7-17.3 HA GLN 107 - QD2 LEU 86 far 0 63 0 - 10.0-26.9 Violated in 1 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 58 - HA2 GLY 394 far 2 65 3 - 3.0-73.0 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 7.7-24.3 HA LEU 84 - HA2 GLY 94 far 0 71 0 - 8.7-15.5 HD3 PRO 58 - HA2 GLY 94 far 0 65 0 - 8.8-16.2 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 9.1-14.0 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 9.5-21.6 HA LEU 62 - HA2 GLY 394 far 0 99 0 - 9.6-77.8 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 9.8-12.5 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 6 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 - 4.5-5.4 HD3 PRO 126 - HA3 GLY 394 far 0 71 0 - 5.5-61.2 HA LEU 84 - HA3 GLY 94 far 0 99 0 - 7.1-15.4 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 9.3-12.8 HA LEU 45 - HA3 GLY 94 far 0 99 0 - 9.5-21.6 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 9 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA3 GLY 57 far 2 71 3 - 1.7-8.2 HA ARG 103 - HA3 GLY 357 far 2 68 3 - 4.0-79.6 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.2-7.8 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 5.4-81.7 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 8.9-20.9 HA ARG 103 - HA3 GLY 57 far 0 68 0 - 9.0-18.7 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 9.2-81.8 HA2 GLY 57 - HA3 GLY 357 far 0 100 0 - 9.3-85.3 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 126 - HA2 GLY 57 far 0 93 0 - 8.2-28.3 HA3 GLY 57 - HA2 GLY 357 far 0 100 0 - 9.3-85.3 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 6 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 39 - HA3 GLY 339 far 0 100 0 - 5.6-78.0 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 5.6-8.3 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 7.4-9.9 HA LEU 96 - HA3 GLY 39 far 0 100 0 - 8.4-28.8 HA LEU 68 - HA3 GLY 39 far 0 100 0 - 9.7-17.1 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 5 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 39 - HA2 GLY 339 far 0 100 0 - 5.6-78.0 HA GLU 53 - HA2 GLY 39 far 0 78 0 - 7.2-30.3 HA GLU 76 - HA2 GLY 39 far 0 87 0 - 7.9-24.9 HA LEU 86 - HA2 GLY 39 far 0 81 0 - 9.8-21.5 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 4 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 QB PRO 75 - HA PRO 40 far 10 78 13 - 4.2-16.6 HG3 PRO 40 - HA PRO 340 far 5 100 5 - 5.8-72.5 QB GLU 67 - HA PRO 40 far 0 97 0 - 7.5-13.4 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 11 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA TYR 52 + HA PRO 58 OK 88 97 93 98 2.7-6.8 41/42=88, 2068/46=75...(4) HA LEU 96 - HA PRO 58 poor 13 71 58 31 5.0-8.6 3.8/979=15, 919/1605=12...(4) HA ALA 63 - HA PRO 58 far 10 97 10 - 6.6-10.2 HA TYR 52 - HA PRO 358 far 2 97 3 - 6.4-79.8 HD2 PRO 58 - HA PRO 358 far 0 100 0 - 7.6-80.0 HA LEU 96 - HA PRO 358 far 0 71 0 - 7.9-81.2 HA GLU 114 - HA PRO 358 far 0 100 0 - 8.6-77.6 HA GLU 114 - HA PRO 58 far 0 100 0 - 8.8-23.5 HA ALA 63 - HA PRO 358 far 0 97 0 - 9.0-78.0 HA GLN 64 - HA PRO 58 far 0 60 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 19 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 97 + HA PRO 58 OK 24 100 33 74 4.4-9.5 3423/46=40, 3426/42=36...(6) HA GLU 54 - HA PRO 58 far 7 90 8 - 5.1-9.2 HA GLU 113 - HA PRO 58 far 4 89 5 - 5.7-22.7 HD3 PRO 98 - HA PRO 358 far 2 83 3 - 5.1-80.2 HA GLU 113 - HA PRO 358 far 0 89 0 - 6.0-81.5 HA3 GLY 94 - HA PRO 358 far 0 65 0 - 6.3-76.5 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 7.0-82.4 HA2 GLY 110 - HA PRO 58 far 0 100 0 - 7.0-28.0 HD3 PRO 58 - HA PRO 358 far 0 100 0 - 7.2-80.6 HA GLU 54 - HA PRO 358 far 0 90 0 - 7.5-83.4 HA VAL 104 - HA PRO 358 far 0 87 0 - 8.1-78.7 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 8.6-24.5 HD3 PRO 112 - HA PRO 358 far 0 98 0 - 8.9-75.8 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 8.9-15.3 HA VAL 104 - HA PRO 58 far 0 87 0 - 9.1-17.9 HA ARG 66 - HA PRO 58 far 0 92 0 - 9.4-15.1 HA ARG 48 - HA PRO 58 far 0 85 0 - 9.4-17.3 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 9.5-13.3 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 30 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.7 2.3=100 HA GLU 54 - HG2 PRO 398 far 4 56 8 - 3.5-83.1 HD2 PRO 97 - HG3 PRO 58 far 2 100 3 - 3.8-11.7 HD3 PRO 58 - HG2 PRO 398 far 2 69 3 - 3.8-84.1 HD3 PRO 98 - HG2 PRO 398 far 0 50 0 - 5.5-84.3 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 5.5-82.7 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 5.6-72.8 HD3 PRO 112 - HG3 PRO 58 far 0 98 0 - 5.7-22.0 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 5.9-81.0 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 5.9-81.2 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.2-20.9 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 6.3-77.7 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.3-9.5 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 6.5-16.4 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 6.7-79.5 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 6.7-73.3 HA VAL 104 - HG2 PRO 398 far 0 53 0 - 7.1-82.7 HA2 GLY 110 - HG3 PRO 58 far 0 100 0 - 7.2-25.1 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 7.3-16.3 QA GLY 128 - HG3 PRO 58 far 0 76 0 - 7.5-25.8 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.6-8.0 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 7.9-17.4 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 8.2-14.8 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 8.4-49.1 HD2 PRO 126 - HG3 PRO 58 far 0 99 0 - 9.1-25.0 HD3 PRO 112 - HG3 PRO 358 far 0 98 0 - 9.3-72.0 HD3 PRO 58 - HG3 PRO 358 far 0 100 0 - 9.4-83.0 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 9.4-12.9 HD3 PRO 58 - HG2 PRO 98 far 0 69 0 - 9.8-19.0 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 15 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 - HG2 PRO 398 far 3 69 5 - 2.5-83.7 HA LEU 96 - HG3 PRO 58 far 2 71 3 - 2.0-11.2 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 5.2-10.0 HA2 GLY 39 - HG2 PRO 98 far 0 34 0 - 7.1-34.1 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 7.3-79.3 HA TYR 52 - HG2 PRO 398 far 0 63 0 - 7.3-77.2 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 7.9-77.5 HA ALA 63 - HG3 PRO 358 far 0 97 0 - 7.9-74.1 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.0-22.9 HA LEU 96 - HG2 PRO 398 far 0 41 0 - 8.0-79.0 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.4-8.9 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 8.6-12.4 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 8.7-76.0 HD2 PRO 58 - HG3 PRO 358 far 0 100 0 - 9.0-82.5 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 6 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG2 PRO 398 far 2 69 3 - 5.6-80.1 HA GLU 125 - HG2 PRO 398 far 0 48 0 - 6.6-72.8 HA PRO 58 - HG3 PRO 358 far 0 100 0 - 7.6-79.0 HA GLU 125 - HG3 PRO 58 far 0 81 0 - 8.9-23.8 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 9.6-23.8 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HD2 PRO 58 OK 58 98 60 99 2.0-16.6 2.1/1760=59, ~2156=39...(14) HG2 PRO 97 - HD2 PRO 58 far 13 76 18 - 4.0-11.1 HB VAL 119 - HD2 PRO 358 far 10 98 10 - 4.3-80.8 QG GLU 54 - HD2 PRO 358 far 2 100 3 - 4.4-62.1 HG2 PRO 97 - HD2 PRO 358 far 2 76 3 - 4.5-82.7 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 5.8-9.3 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 7.9-82.6 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 98 - HD2 PRO 358 far 5 99 5 - 2.5-83.7 HG3 PRO 58 - HD2 PRO 358 far 0 100 0 - 9.0-82.5 HG3 GLU 113 - HD2 PRO 58 far 0 60 0 - 9.8-23.9 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 lone 4 100 35 12 1.8-10.9 1735/2694=6, 301/2714=6 HA GLN 71 - HA PRO 75 far 2 81 3 - 3.8-10.8 HB3 SER 111 - HA PRO 75 far 0 99 0 - 8.3-44.3 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 74 + HA PRO 75 OK 60 89 75 90 2.9-7.2 3.2/2693=61, 2653/4.8=55...(7) HD3 ARG 70 + HA PRO 75 OK 35 93 40 94 4.4-9.6 2590/3.6=39, 3.0/2676=37...(10) Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 107 - HD3 PRO 75 far 0 78 0 - 6.0-36.7 Violated in 5 structures by 0.06 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 107 - HD2 PRO 75 far 0 78 0 - 7.8-38.0 Violated in 15 structures by 0.27 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 7 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG3 PRO 40 - HD3 PRO 75 far 4 78 5 - 3.7-22.9 HG2 PRO 109 - HD3 PRO 75 far 0 89 0 - 6.6-38.2 QB GLU 114 - HD3 PRO 75 far 0 71 0 - 7.7-35.8 HB2 PRO 112 - HD3 PRO 75 far 0 98 0 - 8.8-40.0 HB2 PRO 112 - HD3 PRO 375 far 0 98 0 - 9.2-69.1 HG3 PRO 40 - HD3 PRO 375 far 0 78 0 - 9.8-71.6 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 79 99 80 100 2.0-6.7 2.5/2688=57, 2583=42...(24) QB GLU 76 - HD3 PRO 75 far 12 100 13 - 4.0-7.1 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 5.7-13.6 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 6.0-9.8 HB2 PRO 109 - HD3 PRO 75 far 0 100 0 - 7.7-38.6 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 3 assignments used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 109 - HA PRO 409 far 8 100 8 - 2.2-74.0 HA ARG 70 - HA PRO 109 far 0 89 0 - 9.9-38.2 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 2 out of 12 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 OK 39 92 85 50 4.2-6.2 3668/3.6=26, 3669/3.6=22 HG3 PRO 109 - HA PRO 409 far 8 100 8 - 4.0-73.6 HB2 ARG 108 - HA PRO 409 far 2 92 3 - 5.4-75.4 HG LEU 89 - HA PRO 409 far 2 89 3 - 5.4-68.6 HG LEU 89 - HA PRO 109 far 0 89 0 - 6.2-27.9 QD LYS 80 - HA PRO 109 far 0 99 0 - 6.3-30.4 HB2 LEU 62 - HA PRO 109 far 0 100 0 - 6.7-30.2 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 7.5-15.2 QB LEU 84 - HA PRO 109 far 0 99 0 - 7.8-31.3 HG2 ARG 70 - HA PRO 109 far 0 100 0 - 8.7-40.4 QD LYS 80 - HA PRO 409 far 0 99 0 - 9.3-51.1 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 9 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 109 - HA PRO 409 far 5 100 5 - 2.0-74.9 HB2 LYS 80 - HA PRO 109 far 0 95 0 - 6.8-37.1 QB ALA 61 - HA PRO 109 far 0 99 0 - 7.0-22.1 HB3 PRO 112 - HA PRO 409 far 0 78 0 - 7.3-71.0 HB2 ARG 124 - HA PRO 409 far 0 97 0 - 7.5-65.2 QB ARG 66 - HA PRO 109 far 0 71 0 - 8.7-31.2 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.1-10.5 HG LEU 96 - HA PRO 109 far 0 96 0 - 9.8-20.6 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): 3 out of 20 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 + HA PRO 112 OK 95 99 100 97 4.6-4.8 567/3804=45...(12) HA LEU 62 + HA PRO 112 OK 44 71 65 95 4.2-27.5 4.0/3746=47, 4.0/3745=45...(13) HA ARG 66 - HA PRO 112 far 17 99 18 - 4.9-33.2 HA LEU 62 - HA PRO 412 far 9 71 13 - 4.1-77.1 HA VAL 104 - HA PRO 112 far 5 98 5 - 4.9-12.1 HA GLU 113 - HA PRO 412 far 2 99 3 - 5.5-78.0 HD3 PRO 58 - HA PRO 112 far 2 98 3 - 5.3-18.7 HA2 GLY 110 - HA PRO 412 far 2 95 3 - 5.3-75.5 HA GLU 81 - HA PRO 112 far 0 65 0 - 6.4-34.8 HA ARG 66 - HA PRO 412 far 0 99 0 - 6.7-72.4 HA GLU 81 - HA PRO 412 far 0 65 0 - 7.1-74.2 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.3-8.2 HA LYS 80 - HA PRO 112 far 0 90 0 - 7.8-37.0 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 8.3-22.2 HD2 PRO 97 - HA PRO 112 far 0 96 0 - 8.5-17.0 HA LYS 80 - HA PRO 412 far 0 90 0 - 8.9-71.0 HD3 PRO 112 - HA PRO 412 far 0 100 0 - 8.9-74.9 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 9.0-76.7 HA3 GLY 94 - HA PRO 412 far 0 87 0 - 9.9-75.2 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 7 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HA ARG 74 - HA PRO 112 far 0 100 0 - 7.0-42.0 HA ALA 102 - HA PRO 112 far 0 100 0 - 8.6-16.4 HA GLU 99 - HA PRO 112 far 0 87 0 - 9.1-20.2 HA GLN 64 - HA PRO 112 far 0 95 0 - 9.5-31.6 HA PHE 50 - HA PRO 412 far 0 99 0 - 9.6-72.5 HD2 PRO 112 - HA PRO 412 far 0 100 0 - 9.8-75.7 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 2 out of 16 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 OK 22 78 43 67 4.5-7.4 1283/3804=41...(5) HB2 LEU 93 - HA PRO 112 far 4 78 5 - 4.2-24.0 HB2 LEU 93 - HA PRO 412 far 0 78 0 - 5.8-75.3 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.8-19.7 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.9-6.7 QB ALA 61 - HA PRO 412 far 0 92 0 - 6.1-49.6 HB3 GLU 113 - HA PRO 412 far 0 97 0 - 6.3-77.5 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.4-10.1 HB3 PRO 109 - HA PRO 412 far 0 78 0 - 6.6-71.7 HG LEU 118 - HA PRO 412 far 0 68 0 - 7.0-71.5 HB2 ARG 74 - HA PRO 112 far 0 95 0 - 7.5-42.3 HG LEU 122 - HA PRO 112 far 0 68 0 - 8.3-14.7 HB3 ARG 103 - HA PRO 112 far 0 99 0 - 8.4-15.4 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 8.9-76.4 HG LEU 122 - HA PRO 412 far 0 68 0 - 9.0-69.3 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 14 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG LEU 84 - HA PRO 112 far 2 100 3 - 4.6-33.5 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 6.2-25.7 HG LEU 87 - HA PRO 112 far 0 95 0 - 6.3-33.5 HB ILE 100 - HA PRO 112 far 0 99 0 - 7.0-16.4 HG LEU 84 - HA PRO 412 far 0 100 0 - 7.8-72.3 HG LEU 87 - HA PRO 412 far 0 95 0 - 8.3-70.0 HB2 LEU 122 - HA PRO 112 far 0 68 0 - 8.6-14.6 HB3 ARG 74 - HA PRO 112 far 0 73 0 - 8.7-43.3 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 9.0-71.7 HG2 ARG 103 - HA PRO 112 far 0 97 0 - 9.3-16.5 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 9.6-76.5 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.8-34.8 HG2 ARG 103 - HA PRO 412 far 0 97 0 - 10.0-71.5 Violated in 3 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 20 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 59 - HB3 PRO 112 far 2 96 3 - 4.5-22.4 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 5.4-31.5 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 5.6-55.3 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 5.9-55.3 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 6.2-21.9 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.2-9.7 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 6.4-53.0 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.6-8.0 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 6.8-75.5 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 7.0-31.6 QB PRO 75 - HB3 PRO 112 far 0 98 0 - 7.0-36.4 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 7.3-17.2 QB PRO 75 - HB3 PRO 412 far 0 98 0 - 7.4-53.1 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 7.7-25.9 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 7.9-55.9 HG2 PRO 109 - HB3 PRO 412 far 0 99 0 - 8.5-71.1 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 8.9-78.5 HG3 PRO 97 - HB3 PRO 112 far 0 100 0 - 9.5-19.4 HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 9.9-78.2 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 2 out of 17 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 OK 63 93 68 99 5.0-5.6 3733/3.0=54, ~3734=37...(16) HA PHE 92 - HB3 PRO 112 far 5 95 5 - 4.2-24.7 HA PHE 92 - HB3 PRO 412 far 5 95 5 - 5.0-78.7 HA GLN 91 - HB3 PRO 112 far 2 97 3 - 4.9-27.6 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 6.0-17.6 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 6.3-25.2 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 6.4-75.4 HD2 PRO 75 - HB3 PRO 112 far 0 83 0 - 6.9-41.9 HA GLN 91 - HB3 PRO 412 far 0 97 0 - 7.2-74.5 HB3 SER 79 - HB3 PRO 112 far 0 89 0 - 7.3-42.2 QA GLY 106 - HB3 PRO 112 far 0 63 0 - 8.2-16.2 QA GLY 121 - HB3 PRO 412 far 0 100 0 - 8.2-47.0 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 8.9-76.4 HA GLN 82 - HB3 PRO 412 far 0 65 0 - 9.3-72.7 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 9.7-38.4 HA GLN 71 - HB3 PRO 112 far 0 100 0 - 9.8-41.0 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 18 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 SER 111 + HG2 PRO 112 OK 93 93 100 100 3.5-4.9 3733/2.3=67, ~3734=48...(14) HA GLN 91 - HG2 PRO 112 far 2 97 3 - 3.5-29.1 HA PHE 92 - HG2 PRO 112 far 2 95 3 - 5.2-26.8 HB3 SER 79 - HG2 PRO 112 far 2 89 3 - 5.1-44.2 HD2 PRO 75 - HG2 PRO 112 far 0 83 0 - 6.9-43.7 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 6.9-79.8 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 7.1-27.4 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 7.7-40.7 HA GLN 71 - HG2 PRO 112 far 0 100 0 - 7.7-42.9 HA GLN 105 - HG2 PRO 112 far 0 99 0 - 7.8-19.3 HA GLN 82 - HG2 PRO 412 far 0 65 0 - 8.0-74.3 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 8.2-74.1 HA GLN 91 - HG2 PRO 412 far 0 97 0 - 8.4-76.0 HD2 PRO 75 - HG2 PRO 412 far 0 83 0 - 8.7-70.5 HB3 SER 79 - HG2 PRO 412 far 0 89 0 - 9.5-74.7 QA GLY 121 - HG2 PRO 412 far 0 100 0 - 9.5-45.8 QA GLY 106 - HG2 PRO 112 far 0 63 0 - 9.9-17.5 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 4 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 3 63 5 - 4.6-36.2 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 8.6-71.4 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 9.3-78.1 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 18 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=98, 3743/3777=42...(9) HB3 SER 111 + HG3 PRO 112 OK 93 93 100 100 3.5-4.9 3733/2.3=59, ~3734=42...(14) HA GLN 91 - HG3 PRO 112 far 2 97 3 - 4.8-28.0 HB3 SER 79 - HG3 PRO 112 far 2 89 3 - 4.9-43.5 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.1-26.6 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.7-27.8 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 6.8-75.5 HA GLN 82 - HG3 PRO 412 far 0 65 0 - 7.5-73.4 HD2 PRO 75 - HG3 PRO 112 far 0 83 0 - 7.6-42.8 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 7.7-79.5 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 7.9-40.6 HA GLN 71 - HG3 PRO 112 far 0 100 0 - 8.6-41.9 HA GLN 105 - HG3 PRO 112 far 0 99 0 - 8.9-19.2 HB3 SER 79 - HG3 PRO 412 far 0 89 0 - 9.2-75.0 HD2 PRO 75 - HG3 PRO 412 far 0 83 0 - 9.2-69.7 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 9.6-76.5 QA GLY 121 - HG3 PRO 412 far 0 100 0 - 9.7-47.0 HA GLN 91 - HG3 PRO 412 far 0 97 0 - 9.8-75.2 Violated in 1 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA2 GLY 94 - HA PRO 426 far 2 71 3 - 6.5-57.4 HD3 PRO 126 - HA PRO 426 far 0 100 0 - 8.8-81.7 HA LEU 93 - HA PRO 426 far 0 83 0 - 10.0-61.1 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 9 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QB ARG 123 - HA PRO 126 far 2 99 3 - 2.9-9.7 HB2 ARG 103 - HA PRO 126 far 2 93 3 - 4.5-19.6 QB ARG 123 - HA PRO 426 far 0 99 0 - 5.9-55.3 HB VAL 104 - HA PRO 126 far 0 90 0 - 6.2-21.5 HB2 ARG 103 - HA PRO 426 far 0 93 0 - 7.8-69.9 HB2 GLU 53 - HA PRO 126 far 0 99 0 - 8.6-27.2 HB2 PRO 109 - HA PRO 126 far 0 98 0 - 9.0-20.4 HB3 PRO 98 - HA PRO 426 far 0 99 0 - 9.2-68.5 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 2 out of 8 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 + HA PRO 126 OK 29 98 88 33 4.7-6.2 ~1451=15, ~1453=9...(5) QB GLN 105 - HA PRO 126 far 2 65 3 - 3.8-20.8 HB2 GLU 125 - HA PRO 426 far 0 98 0 - 6.0-78.4 QB GLU 99 - HA PRO 126 far 0 78 0 - 8.3-17.6 QB GLN 105 - HA PRO 426 far 0 65 0 - 8.4-46.9 QB GLU 99 - HA PRO 426 far 0 78 0 - 9.3-53.6 QG PRO 126 - HA PRO 426 far 0 100 0 - 9.4-63.5 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 14 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 poor 6 90 23 27 3.3-6.9 3933/3689=13...(3) QB GLN 107 - HB3 PRO 126 far 0 95 0 - 4.4-19.1 QB GLN 107 - HB2 PRO 409 far 0 90 0 - 4.4-56.3 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.5-7.1 HB VAL 88 - HB2 PRO 109 far 0 93 0 - 5.7-29.9 QG GLU 125 - HB3 PRO 426 far 0 99 0 - 7.5-59.3 QG GLU 99 - HB3 PRO 426 far 0 68 0 - 8.3-52.3 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 8.6-19.1 HB2 PRO 126 - HB3 PRO 426 far 0 100 0 - 9.0-82.8 HB2 LEU 87 - HB2 PRO 109 far 0 88 0 - 9.1-31.5 HG2 PRO 97 - HB2 PRO 109 far 0 59 0 - 9.3-18.8 QG GLU 99 - HB2 PRO 109 far 0 64 0 - 9.3-17.2 HB2 PRO 126 - HB2 PRO 109 far 0 98 0 - 9.8-23.1 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 11 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 lone 0 90 23 1 3.2-7.7 HA VAL 104 - QG PRO 126 far 0 71 0 - 5.2-19.8 HA ARG 48 - QG PRO 426 far 0 96 0 - 7.2-38.5 HA VAL 104 - QG PRO 426 far 0 71 0 - 7.4-50.7 HD3 PRO 98 - QG PRO 426 far 0 95 0 - 7.8-52.7 HA GLU 54 - QG PRO 126 far 0 98 0 - 7.8-23.5 HD3 PRO 58 - QG PRO 126 far 0 99 0 - 8.2-22.2 HD2 PRO 126 - QG PRO 426 far 0 100 0 - 9.0-64.5 QA GLY 128 - QG PRO 426 far 0 90 0 - 9.2-44.2 HD2 PRO 97 - QG PRO 426 far 0 100 0 - 9.8-49.6 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 19 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.6-30.9 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 5.6-76.0 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.7-9.4 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 5.7-33.8 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 6.4-75.2 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 6.7-73.2 QG GLU 54 - HB3 PRO 38 far 0 100 0 - 7.0-30.6 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 7.1-21.4 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 7.3-9.1 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 7.3-30.4 HG2 PRO 97 - HB3 PRO 38 far 0 89 0 - 7.4-33.8 HG2 PRO 40 - HB3 PRO 338 far 0 100 0 - 7.6-78.2 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.0-74.7 HG3 GLU 67 - HB2 PRO 112 far 0 78 0 - 8.0-34.8 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.2-11.8 HG3 GLU 76 - HB2 PRO 112 far 0 71 0 - 8.3-41.6 HB2 PRO 38 - HB3 PRO 338 far 0 100 0 - 8.5-84.8 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 9.9-76.5 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 95 - HB3 PRO 38 far 2 73 3 - 4.7-27.4 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 6.4-32.2 HA PRO 38 - HB3 PRO 338 far 0 100 0 - 6.7-83.0 HA CYS 49 - HB2 PRO 412 far 0 83 0 - 7.6-72.0 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 8.4-72.1 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 9.7-21.0 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 11 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 54 - HA PRO 398 far 15 100 15 - 2.1-83.8 HD2 PRO 97 - HA PRO 398 far 4 89 5 - 3.3-81.7 HD3 PRO 58 - HA PRO 398 far 4 83 5 - 5.0-83.3 HD3 PRO 98 - HA PRO 398 far 3 100 3 - 5.6-83.5 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.3-7.1 HA GLU 54 - HA PRO 98 far 0 100 0 - 8.1-15.8 HD3 PRO 58 - HA PRO 98 far 0 83 0 - 9.7-16.4 HD2 PRO 126 - HA PRO 98 far 0 95 0 - 9.7-22.6 QA GLY 128 - HA PRO 98 far 0 100 0 - 9.8-25.4 HD2 PRO 126 - HA PRO 398 far 0 95 0 - 9.8-71.5 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 11 assignments used, quality = 0.68: * HG3 PRO 98 + HA PRO 98 OK 68 100 100 68 3.9-3.9 3.8=62, 3403/4.5=12, 3418/3435=6 HG3 PRO 97 - HA PRO 398 far 7 100 8 - 3.2-83.1 QB GLN 105 - HA PRO 98 far 0 99 0 - 5.5-10.9 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.5-6.9 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 5.9-82.2 HB3 PRO 38 - HA PRO 98 far 0 78 0 - 6.3-36.3 HG3 PRO 98 - HA PRO 398 far 0 100 0 - 7.2-82.2 HB2 GLU 60 - HA PRO 398 far 0 73 0 - 7.8-82.4 QB GLN 59 - HA PRO 398 far 0 99 0 - 7.9-62.2 QB GLN 105 - HA PRO 398 far 0 99 0 - 8.8-62.2 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 9.9-16.6 Violated in 20 structures by 0.58 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 15 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 54 - HA PRO 398 far 8 60 13 - 1.6-65.0 QB ARG 123 - HA PRO 398 far 7 92 8 - 2.8-56.1 HG LEU 93 - HA PRO 98 far 2 99 3 - 4.4-12.9 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 5.0-9.8 QB ARG 123 - HA PRO 98 far 0 92 0 - 5.5-18.8 HB2 GLU 53 - HA PRO 398 far 0 92 0 - 6.0-81.7 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 6.3-79.6 QB GLU 54 - HA PRO 98 far 0 60 0 - 6.5-14.5 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.5-9.2 HB3 GLU 60 - HA PRO 398 far 0 90 0 - 6.7-82.6 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 7.1-84.3 HB VAL 104 - HA PRO 398 far 0 76 0 - 8.1-82.8 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.7-25.0 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 10.0-17.9 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 4 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 58 - HA PRO 398 far 2 99 3 - 4.8-81.7 HG2 PRO 98 - HA PRO 398 far 0 100 0 - 7.6-83.6 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 9.0-17.2 Violated in 19 structures by 0.11 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 12 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 397 far 7 95 8 - 3.5-84.2 HA GLU 54 - HD3 PRO 97 far 7 95 8 - 3.6-10.5 HD2 PRO 97 - HD3 PRO 397 far 5 100 5 - 3.7-82.6 HD3 PRO 58 - HD3 PRO 97 far 5 100 5 - 3.6-11.8 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.3-6.2 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 6.0-81.2 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 6.7-10.3 HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 6.8-81.2 HA VAL 104 - HD3 PRO 397 far 0 81 0 - 8.0-79.3 HA GLU 113 - HD3 PRO 97 far 0 83 0 - 9.7-18.5 HD2 PRO 126 - HD3 PRO 97 far 0 100 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 97 - HD2 PRO 397 far 5 100 5 - 3.7-82.6 QD ARG 124 - HD2 PRO 97 far 2 92 3 - 4.7-18.9 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 6.4-11.5 QD ARG 103 - HD2 PRO 397 far 0 99 0 - 6.9-55.0 QD ARG 124 - HD2 PRO 397 far 0 92 0 - 7.5-47.4 HB2 PHE 50 - HD2 PRO 97 far 0 76 0 - 7.9-11.9 HB2 PHE 50 - HD2 PRO 397 far 0 76 0 - 8.7-73.2 QD ARG 46 - HD2 PRO 97 far 0 87 0 - 9.9-21.2 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 12 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.1-2.6 2.5=100 HA GLU 54 - HA PRO 97 poor 8 95 40 20 4.7-13.2 101/3.8=8, 3399/2.3=5...(5) HD3 PRO 58 - HA PRO 397 far 7 100 8 - 6.1-81.9 HD2 PRO 97 - HA PRO 397 far 5 100 5 - 5.3-82.9 HD3 PRO 58 - HA PRO 97 far 2 100 3 - 6.3-15.0 HA GLU 54 - HA PRO 397 lone 0 95 28 1 2.6-84.9 HD3 PRO 98 - HA PRO 397 far 0 89 0 - 7.5-81.9 HA VAL 104 - HA PRO 397 far 0 81 0 - 7.7-79.7 HD2 PRO 126 - HA PRO 397 far 0 100 0 - 7.9-70.1 HD2 PRO 40 - HA PRO 97 far 0 65 0 - 8.0-29.6 QA GLY 128 - HA PRO 397 far 0 83 0 - 8.8-46.3 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 9 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 far 5 100 5 - 5.4-83.2 QD ARG 124 - HA PRO 397 far 2 92 3 - 4.6-48.2 QD ARG 124 - HA PRO 97 far 2 92 3 - 5.1-20.6 QD ARG 103 - HA PRO 397 far 0 99 0 - 7.2-55.7 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.1-11.5 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 8.2-12.7 QD ARG 46 - HA PRO 97 far 0 87 0 - 8.4-21.6 HB2 PHE 50 - HA PRO 397 far 0 76 0 - 9.8-73.0 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 2 assignments used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HA PRO 397 far 0 100 0 - 6.6-81.2 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 13 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 99 + HA PRO 97 OK 94 97 100 97 5.0-6.3 3.3/1190=75, ~3444=46...(7) HG3 GLN 101 + HA PRO 97 OK 81 87 95 99 3.9-7.2 1.8/3518=98, 4094/4.5=33...(4) HB2 GLN 101 + HA PRO 97 OK 55 78 80 87 3.7-7.5 3.0/3518=86, 3345/4.8=7 QB GLU 99 - HA PRO 397 far 12 97 13 - 3.9-57.9 QB GLU 54 - HA PRO 97 lone 7 89 48 16 4.3-12.3 ~3399=4, 2.1/1119=4...(5) HB2 GLU 125 - HA PRO 397 far 6 73 8 - 5.3-71.3 HB3 PRO 97 - HA PRO 397 far 3 100 3 - 7.0-82.3 QG PRO 38 - HA PRO 97 far 2 97 3 - 2.7-30.5 HG3 GLN 101 - HA PRO 397 far 2 87 3 - 7.0-83.4 HB2 GLN 101 - HA PRO 397 far 2 78 3 - 7.0-81.2 QB GLU 54 - HA PRO 397 lone 0 89 33 1 1.9-64.9 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 9.3-83.9 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 14 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.3-4.7 4.6=100 HG3 PRO 97 - HA PRO 397 far 8 100 8 - 6.5-81.6 HG3 PRO 98 - HA PRO 397 far 5 100 5 - 5.4-80.5 HB3 PRO 58 - HA PRO 97 far 4 71 5 - 6.8-14.7 HB3 PRO 38 - HA PRO 97 far 2 83 3 - 3.7-32.8 HB3 PRO 58 - HA PRO 397 far 2 71 3 - 6.4-82.2 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.2-13.5 QB GLN 59 - HA PRO 97 far 0 97 0 - 8.2-16.7 QB GLN 105 - HA PRO 397 far 0 100 0 - 8.3-62.1 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 8.8-83.8 HB2 LEU 118 - HA PRO 397 far 0 81 0 - 9.0-73.3 QB GLN 59 - HA PRO 397 far 0 97 0 - 9.1-61.1 HG3 PRO 40 - HA PRO 97 far 0 97 0 - 9.2-28.9 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 13 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HB VAL 119 - HA PRO 397 far 7 93 8 - 4.9-78.6 QG GLU 54 - HA PRO 97 lone 5 83 53 11 3.2-13.6 ~3399=3, 3.4/1114=3...(4) HB VAL 119 - HA PRO 97 far 5 93 5 - 5.9-19.2 QG GLU 125 - HA PRO 397 far 4 83 5 - 5.9-52.5 HB2 PRO 38 - HA PRO 97 far 2 89 3 - 4.3-33.6 HG2 PRO 58 - HA PRO 97 far 2 76 3 - 5.1-15.6 HB2 PRO 126 - HA PRO 397 far 2 63 3 - 6.1-67.1 HG2 PRO 97 - HA PRO 397 lone 1 100 23 4 5.1-81.4 3380/3.6=3 QG GLU 54 - HA PRO 397 lone 0 83 28 1 2.1-64.2 HG2 PRO 58 - HA PRO 397 far 0 76 0 - 7.3-80.3 QB GLN 107 - HA PRO 397 far 0 92 0 - 8.9-56.8 HG2 PRO 40 - HA PRO 97 far 0 89 0 - 9.8-28.7 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 ASP 37 - HA ASP 337 far 0 100 0 - 7.4-77.9 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 2 assignments used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 37 - HA ASP 337 far 0 100 0 - 8.8-76.8 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): 2 out of 7 assignments used, quality = 0.98: * HD3 ARG 44 + HA ARG 44 OK 97 100 100 97 2.8-4.7 5.3=63, 706/3.0=53...(9) HB2 CYS 69 + HA ARG 44 OK 21 99 73 29 3.2-8.4 312/1843=10, 1813/3.0=8...(5) HD3 ARG 44 - HA ARG 344 far 3 100 3 - 4.5-75.6 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 6.6-10.7 HB2 CYS 69 - HA ARG 344 far 0 99 0 - 6.7-73.0 HG2 MET 83 - HA ARG 44 far 0 95 0 - 8.8-17.5 HB3 PHE 50 - HA ARG 344 far 0 99 0 - 8.8-76.1 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.2-5.1 5.3=100 HD2 ARG 44 - HA ARG 344 far 3 100 3 - 4.6-77.0 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 8.3-15.7 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 8.8-14.9 QD ARG 74 - HA ARG 44 far 0 96 0 - 8.8-16.0 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 2 out of 7 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 OK 24 93 55 47 4.4-9.8 226/1842=14, 1821/4.0=12...(8) HB3 ARG 44 - HA ARG 344 far 3 100 3 - 5.4-74.9 QD1 LEU 73 - HA ARG 344 far 0 93 0 - 7.2-41.9 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.4-14.9 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 7 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 lone 4 95 28 14 4.3-9.2 2524/1843=13 HB2 ARG 44 - HA ARG 344 far 3 100 3 - 5.5-75.2 HB3 LEU 68 - HA ARG 344 far 0 95 0 - 7.1-75.8 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.7-13.7 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 2 assignments used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-3.7 4.0=100 HG3 ARG 44 - HA ARG 344 far 3 100 3 - 3.1-77.6 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 6 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-3.7 4.0=100 HG2 ARG 44 - HA ARG 344 far 3 100 3 - 4.0-76.9 QD2 LEU 65 - HA ARG 44 far 2 99 3 - 5.7-9.9 QD2 LEU 65 - HA ARG 344 far 0 99 0 - 8.9-43.6 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 10 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.8 3.3=100 HA GLN 91 - QG ARG 46 far 0 97 0 - 5.3-12.7 HA GLN 71 - QG ARG 46 far 0 100 0 - 6.3-15.0 HA GLN 91 - QG ARG 346 far 0 97 0 - 6.7-54.9 HA PHE 92 - QG ARG 46 far 0 96 0 - 7.0-14.2 HA GLN 71 - QG ARG 346 far 0 100 0 - 9.0-60.5 QA GLY 127 - QG ARG 346 far 0 95 0 - 9.3-18.9 HA PHE 92 - QG ARG 346 far 0 96 0 - 9.3-50.9 HD2 PRO 75 - QG ARG 346 far 0 85 0 - 9.4-63.6 HA ARG 46 - QG ARG 346 far 0 100 0 - 9.6-61.7 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 23 assignments used, quality = 0.90: * HA ARG 46 + QD ARG 46 OK 85 100 100 85 1.7-4.0 53=51, 2.9/661=35...(6) HA ILE 100 + QD ARG 103 OK 31 53 70 83 2.0-5.8 3548/2.5=30, 3549/2.5=18...(20) QA GLY 106 - QD ARG 103 poor 14 55 25 - 3.8-8.0 QA GLY 127 - QD ARG 103 far 7 90 8 - 4.0-19.6 HA ILE 100 - QD ARG 403 far 3 53 5 - 2.9-58.4 QA GLY 127 - QD ARG 403 far 2 90 3 - 4.7-36.5 QA GLY 121 - QD ARG 403 far 0 97 0 - 5.2-40.3 QA GLY 121 - QD ARG 103 far 0 97 0 - 5.7-12.2 HA GLN 91 - QD ARG 346 far 0 97 0 - 6.2-53.1 HA GLN 71 - QD ARG 46 far 0 100 0 - 6.3-16.2 QA GLY 106 - QD ARG 403 far 0 55 0 - 6.3-39.3 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.4-8.9 HA GLN 105 - QD ARG 403 far 0 95 0 - 6.4-53.7 HA GLN 91 - QD ARG 46 far 0 97 0 - 7.3-13.8 HA GLN 71 - QD ARG 346 far 0 100 0 - 7.5-60.3 HA PHE 92 - QD ARG 46 far 0 96 0 - 9.1-15.2 HD2 PRO 75 - QD ARG 346 far 0 85 0 - 9.1-63.3 HA GLN 59 - QD ARG 403 far 0 66 0 - 9.1-55.2 HA PHE 92 - QD ARG 403 far 0 91 0 - 9.2-50.1 HD2 PRO 75 - QD ARG 46 far 0 85 0 - 9.4-16.3 HA PRO 112 - QD ARG 103 far 0 97 0 - 9.5-15.1 HA PRO 112 - QD ARG 403 far 0 97 0 - 9.9-51.4 HA PHE 92 - QD ARG 346 far 0 96 0 - 10.0-49.9 Violated in 6 structures by 0.03 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 1.9-3.9 1185=91, 744/2.9=50...(6) QD ARG 48 - HA ARG 348 far 0 100 0 - 6.7-61.9 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 13 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 48 - HA ARG 348 far 5 100 5 - 4.8-60.1 HG LEU 87 - HA ARG 48 far 0 68 0 - 5.8-9.9 HB2 LEU 45 - HA ARG 348 far 0 65 0 - 6.7-74.8 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.1-8.8 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 7.2-12.9 HG LEU 86 - HA ARG 48 far 0 76 0 - 7.6-12.4 HB3 GLU 41 - HA ARG 348 far 0 95 0 - 7.7-70.5 QB LEU 84 - HA ARG 48 far 0 65 0 - 8.8-12.9 HB3 GLU 53 - HA ARG 348 far 0 99 0 - 8.9-76.0 QE MET 83 - HA ARG 48 far 0 98 0 - 9.3-13.6 HG LEU 87 - HA ARG 348 far 0 68 0 - 9.3-75.8 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 2 out of 11 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 QB ALA 95 + HA ARG 48 OK 22 99 38 59 4.1-8.1 1720/1996=29...(3) HG LEU 45 - HA ARG 348 far 2 100 3 - 4.9-73.8 QG ARG 48 - HA ARG 348 far 3 100 3 - 5.2-61.2 QB ALA 43 - HA ARG 348 far 2 98 3 - 3.4-45.8 QB ALA 43 - HA ARG 48 far 2 98 3 - 4.5-8.4 QG ARG 66 - HA ARG 48 far 2 65 3 - 4.8-13.0 QG ARG 46 - HA ARG 348 far 2 60 3 - 4.1-57.7 HG LEU 45 - HA ARG 48 far 0 100 0 - 6.2-9.4 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.7-8.2 QB ALA 95 - HA ARG 348 far 0 99 0 - 8.3-47.8 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 7 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 48 - QG ARG 348 far 5 100 5 - 5.2-61.2 QA GLY 128 - QG ARG 348 far 2 100 3 - 6.0-18.8 HD2 PRO 126 - QG ARG 348 far 2 96 3 - 6.1-38.6 HD2 PRO 40 - QG ARG 48 far 0 97 0 - 9.0-14.9 HD3 PRO 58 - QG ARG 348 far 0 85 0 - 9.3-49.1 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 10.0-29.1 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 7 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 48 - QB ARG 348 far 5 100 5 - 4.8-60.1 QA GLY 128 - QB ARG 348 far 2 100 3 - 4.1-17.7 HD2 PRO 40 - QB ARG 48 far 0 97 0 - 7.5-14.4 HD2 PRO 126 - QB ARG 348 far 0 96 0 - 7.7-37.4 HD2 PRO 40 - QB ARG 348 far 0 97 0 - 9.6-53.0 HA GLU 54 - QB ARG 348 far 0 100 0 - 9.9-50.6 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 9 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-3.9 1173=100, 2.9/744=53...(6) QA GLY 128 - QD ARG 348 far 2 100 3 - 4.7-19.1 HA ARG 48 - QD ARG 348 far 0 100 0 - 6.7-61.9 HD2 PRO 126 - QD ARG 348 far 0 96 0 - 7.3-39.0 HD2 PRO 40 - QD ARG 48 far 0 97 0 - 9.3-14.5 HD3 PRO 58 - QD ARG 348 far 0 85 0 - 9.7-49.6 HD2 PRO 40 - QD ARG 348 far 0 97 0 - 9.8-51.4 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 9.8-27.8 HD3 PRO 112 - QD ARG 348 far 0 63 0 - 9.9-52.4 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 4 assignments used, quality = 1.00: * HD3 ARG 70 + HA ARG 70 OK 100 100 100 100 1.9-4.4 3.0/1193=59, 3.0/213=47...(15) HD3 PRO 75 + HA ARG 70 OK 84 93 90 100 1.5-6.6 2688=73, 1.8/2687=64...(16) HD3 ARG 108 - HA ARG 70 far 0 85 0 - 6.6-41.3 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 9.4-13.1 Violated in 3 structures by 0.01 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 2 assignments used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.8-3.8 3.9=91, 2.5/2581=88...(15) HD3 PRO 109 - HG2 ARG 70 far 0 63 0 - 8.6-39.6 Violated in 9 structures by 0.07 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.8-3.8 1193=96, 2581/2.5=87...(15) QE MET 83 + HA ARG 70 OK 21 60 63 57 2.3-6.5 2994/2996=24, 996/314=13...(9) QB LEU 84 - HA ARG 70 far 10 97 10 - 4.8-7.7 HB2 ARG 108 - HA ARG 70 far 0 85 0 - 5.8-38.1 QD LYS 80 - HA ARG 70 far 0 100 0 - 6.0-9.7 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 7.3-12.7 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 8.3-12.2 HG3 PRO 109 - HA ARG 70 far 0 100 0 - 9.3-37.9 Violated in 3 structures by 0.03 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 5 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 QG ARG 108 - HA ARG 78 far 5 100 5 - 3.7-40.2 QB ALA 63 - HA ARG 78 far 0 81 0 - 5.5-18.4 HG3 ARG 70 - HA ARG 78 far 0 100 0 - 6.4-11.9 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-4.1 4.1=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.4-9.7 Violated in 1 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.6-4.3 4.4=100 QD ARG 123 - HA ARG 423 far 3 100 3 - 5.0-58.6 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 7 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 5 90 5 - 4.2-5.6 HA LEU 122 - QB ARG 423 far 2 90 3 - 3.5-59.8 HA ARG 123 - QB ARG 423 far 0 100 0 - 4.6-61.0 HA ARG 108 - QB ARG 423 far 0 97 0 - 8.4-51.1 HA GLN 107 - QB ARG 423 far 0 100 0 - 9.3-55.8 HA GLN 107 - QB ARG 123 far 0 100 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 423 far 3 100 3 - 3.7-61.3 QD ARG 123 - HG3 ARG 103 far 2 98 3 - 4.2-13.9 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 5.9-61.7 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 423 far 3 100 3 - 4.2-60.7 QD ARG 123 - HG2 ARG 103 far 2 97 3 - 2.6-12.5 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 5.0-62.1 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 15 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PRO 98 - HA ARG 423 far 11 92 13 - 1.9-74.9 HB2 ARG 103 - HA ARG 423 far 2 78 3 - 3.1-76.6 HB2 ARG 103 - HA ARG 123 far 2 78 3 - 4.1-13.7 QB ARG 123 - HA ARG 423 far 0 100 0 - 4.6-61.0 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.6-12.3 HB3 PRO 126 - HA ARG 423 far 0 99 0 - 6.1-74.5 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.3-15.4 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 7.6-70.6 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 7.7-20.7 HB VAL 104 - HA ARG 423 far 0 99 0 - 8.5-72.7 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 8.5-21.7 HG LEU 93 - HA ARG 423 far 0 76 0 - 8.5-67.8 HB2 PRO 109 - HA ARG 423 far 0 89 0 - 9.4-70.9 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 9.7-18.4 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 10 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-3.7 4034=91, 1.8/1232=72...(14) HB2 LEU 122 - HA ARG 123 far 10 68 15 - 4.4-5.6 HB3 ARG 124 - HA ARG 123 poor 7 76 38 24 4.0-6.2 1338/3.6=24 HG2 ARG 103 - HA ARG 423 far 5 97 5 - 3.4-79.0 HG2 ARG 103 - HA ARG 123 far 5 97 5 - 3.9-14.9 HB2 LEU 122 - HA ARG 423 far 3 68 5 - 4.3-77.9 HB ILE 100 - HA ARG 123 far 0 99 0 - 5.3-13.1 HG2 ARG 123 - HA ARG 423 far 0 100 0 - 6.2-78.5 HB3 ARG 124 - HA ARG 423 far 0 76 0 - 6.6-76.9 HB ILE 100 - HA ARG 423 far 0 99 0 - 8.2-73.1 Violated in 7 structures by 0.08 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.5 4033=80, 1.8/4034=66...(14) HG3 ARG 103 - HA ARG 423 far 2 98 3 - 4.7-78.5 HG3 ARG 103 - HA ARG 123 far 0 98 0 - 5.0-16.2 HG3 ARG 123 - HA ARG 423 far 0 100 0 - 5.2-78.7 HG3 PRO 109 - HA ARG 423 far 0 100 0 - 10.0-68.2 Violated in 3 structures by 0.03 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 8 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 2.6-4.3 1232/2.5=77, 4034/2.5=74...(14) HA LEU 122 - QD ARG 123 far 9 90 10 - 4.0-7.3 HA LEU 122 - QD ARG 423 far 5 90 5 - 4.5-57.4 HA ARG 123 - QD ARG 423 far 3 100 3 - 5.0-58.6 HA GLN 107 - QD ARG 423 far 0 100 0 - 8.1-57.7 HA ALA 61 - QD ARG 123 far 0 97 0 - 8.4-18.7 HA ALA 61 - QD ARG 423 far 0 97 0 - 8.7-52.8 HA GLN 107 - QD ARG 123 far 0 100 0 - 9.6-15.8 Violated in 16 structures by 0.14 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 2 76 3 - 4.1-6.8 HB ILE 100 - HA ARG 124 far 0 90 0 - 6.0-16.5 HB3 ARG 124 - HA ARG 424 far 0 100 0 - 6.2-80.0 HG2 ARG 123 - HA ARG 424 far 0 76 0 - 6.3-74.8 HB ILE 100 - HA ARG 424 far 0 90 0 - 9.6-69.5 QB ARG 48 - HA ARG 424 far 0 90 0 - 9.9-36.4 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 124 - HB3 ARG 424 far 0 100 0 - 6.2-80.0 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 124 - QG ARG 424 far 0 100 0 - 5.8-61.2 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 2.3-4.3 574=94, 573/2.1=92...(7) HA ARG 124 - QD ARG 424 far 0 100 0 - 6.9-59.1 Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.7-4.3 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 1.9-4.1 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 2.1-3.2 3.4=80, 2.1/2653=40...(7) ?HB3 LEU 73 - HA ARG 74 lone 3 50 85 7 3.9-4.7 997/3.0=5, 237/2671=1 QG ARG 66 - HA ARG 74 far 0 100 0 - 7.1-10.7 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.1-13.3 Violated in 1 structures by 0.01 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 9 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-3.4 3.2=100 QE MET 83 - QD ARG 74 poor 18 73 25 - 3.0-7.2 HG2 ARG 78 - QD ARG 74 far 8 60 13 - 4.2-13.0 HG LEU 84 - QD ARG 74 far 2 81 3 - 4.2-11.0 HG LEU 87 - QD ARG 74 far 0 97 0 - 6.3-12.0 HG3 PRO 112 - QD ARG 74 far 0 73 0 - 6.5-39.4 QB ARG 48 - QD ARG 374 far 0 92 0 - 9.1-39.7 HG LEU 86 - QD ARG 74 far 0 99 0 - 9.3-12.7 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.9-20.7 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 6 assignments used, quality = 0.96: * HB2 ARG 74 + QD ARG 74 OK 96 100 100 96 2.0-3.2 3.2=91, 3.0/2653=33...(5) HB3 GLU 81 - QD ARG 74 far 0 87 0 - 6.7-14.8 HB2 LEU 65 - QD ARG 74 far 0 71 0 - 8.1-15.5 HB3 PRO 112 - QD ARG 74 far 0 95 0 - 8.2-37.6 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.4-15.6 HB3 GLU 113 - QD ARG 74 far 0 100 0 - 9.5-38.4 Violated in 3 structures by 0.02 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 8 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-4.3 3636=91, 1.8/3635=83...(6) HD3 ARG 108 - HA GLN 107 far 6 61 10 - 2.9-8.2 HD3 ARG 70 - HA ARG 108 far 0 85 0 - 6.1-39.2 HD3 ARG 108 - HA GLN 407 far 0 61 0 - 6.6-73.5 HD3 ARG 108 - HA ARG 408 far 0 100 0 - 7.8-76.7 HD3 ARG 108 - HA ALA 61 far 0 75 0 - 9.2-29.9 HD3 ARG 70 - HA GLN 107 far 0 45 0 - 9.2-36.3 HA CYS 69 - HA ARG 108 far 0 60 0 - 9.7-36.9 Violated in 8 structures by 0.04 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 14 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-4.2 3635=100, 1.8/1273=88...(6) HD2 ARG 108 - HA GLN 107 far 8 61 13 - 4.1-7.2 QD ARG 103 - HA GLN 107 far 4 33 13 - 5.1-11.0 HB2 PHE 50 - HA ALA 61 far 3 67 5 - 4.5-8.6 HD2 ARG 108 - HA GLN 407 far 2 61 3 - 5.4-73.0 QD ARG 103 - HA ARG 408 far 0 65 0 - 6.7-52.8 HB2 PHE 47 - HA ALA 361 far 0 75 0 - 6.9-73.4 QD ARG 103 - HA ARG 108 far 0 65 0 - 6.9-12.2 QD ARG 46 - HA ALA 61 far 0 60 0 - 8.0-16.0 QD ARG 103 - HA GLN 407 far 0 33 0 - 8.2-57.5 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 8.3-12.8 HD2 ARG 108 - HA ARG 408 far 0 100 0 - 8.6-76.3 HB2 PHE 50 - HA ALA 361 far 0 67 0 - 9.1-78.1 HD2 ARG 108 - HA ALA 61 far 0 75 0 - 9.2-29.6 Violated in 2 structures by 0.03 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 2 out of 17 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 108 + HA GLN 107 OK 35 61 85 69 3.8-5.9 3647=29, 1.8/3648=26...(8) HG LEU 89 - HA ARG 108 poor 16 78 20 - 3.6-27.8 HB3 ARG 108 - HA ARG 408 far 3 100 3 - 5.3-76.4 HG LEU 89 - HA ARG 408 far 2 78 3 - 4.6-72.0 HB3 ARG 108 - HA GLN 407 far 2 61 3 - 3.4-73.8 HG LEU 89 - HA GLN 107 far 1 41 3 - 3.8-23.7 QB GLN 91 - HA ALA 61 far 0 46 0 - 5.9-9.8 HB3 ARG 108 - HA ALA 61 far 0 75 0 - 7.4-30.0 QB GLN 91 - HA ARG 108 far 0 71 0 - 7.4-26.1 QB GLN 91 - HA ALA 361 far 0 46 0 - 7.9-58.1 QB GLN 91 - HA GLN 107 far 0 36 0 - 8.1-22.5 HG LEU 89 - HA GLN 407 far 0 41 0 - 8.7-68.6 HB2 ARG 78 - HA ARG 108 far 0 99 0 - 8.9-42.3 HB3 LEU 87 - HA ALA 61 far 0 55 0 - 9.2-13.9 QB GLN 91 - HA ARG 408 far 0 71 0 - 9.3-50.9 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 33 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 67 92 98 75 4.1-5.0 ~501=29, ~3706=25...(7) HB2 ARG 108 + HA GLN 107 OK 33 61 85 64 3.8-5.9 3648=26, 1.8/3647=23...(8) HB3 GLU 53 - HA ALA 61 poor 9 42 23 - 2.6-8.6 QB LEU 84 - HA ARG 108 far 5 99 5 - 4.6-30.7 QD LYS 80 - HA ARG 108 far 4 78 5 - 3.4-30.0 QD LYS 80 - HA GLN 107 far 2 41 5 - 2.2-26.2 HB2 LEU 62 - HA ALA 61 far 2 69 3 - 4.7-6.6 HB2 ARG 108 - HA GLN 407 far 2 61 3 - 4.9-75.5 QB ARG 48 - HA ALA 361 far 1 57 3 - 5.2-53.8 HG3 PRO 109 - HA GLN 107 far 1 51 3 - 3.4-8.9 HG3 PRO 109 - HA GLN 407 far 1 51 3 - 4.5-73.6 HB3 GLU 53 - HA ALA 361 far 1 42 3 - 2.2-85.5 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 5.5-80.3 HG3 PRO 109 - HA ARG 408 far 0 92 0 - 5.6-75.6 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 5.7-11.3 QB LEU 84 - HA GLN 107 far 0 58 0 - 6.2-27.7 HB2 ARG 108 - HA ARG 408 far 0 100 0 - 6.3-77.5 HB2 LEU 62 - HA ARG 108 far 0 97 0 - 7.0-28.9 HG3 PRO 109 - HA ALA 61 far 0 63 0 - 7.0-26.6 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 7.0-13.8 HB2 ARG 108 - HA ALA 61 far 0 75 0 - 7.2-29.5 HG2 ARG 70 - HA ARG 108 far 0 85 0 - 7.3-41.0 QE MET 83 - HA ARG 108 far 0 97 0 - 7.7-32.6 HG3 ARG 103 - HA GLN 407 far 0 44 0 - 8.6-77.8 QE MET 83 - HA GLN 107 far 0 56 0 - 9.0-30.2 HG2 ARG 78 - HA ARG 108 far 0 100 0 - 9.2-44.6 HG2 ARG 70 - HA GLN 107 far 0 45 0 - 9.2-36.8 HB2 LEU 45 - HA ALA 361 far 0 71 0 - 9.4-68.0 QB LEU 84 - HA ALA 61 far 0 71 0 - 9.4-14.4 HG3 ARG 103 - HA ARG 408 far 0 83 0 - 9.9-72.5 QB ARG 48 - HA ALA 61 far 0 57 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 2 out of 25 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.1 3.4=100 QB ALA 63 + HA ALA 61 OK 36 53 95 71 3.8-5.1 934/207=22, ~178=21...(7) QG ARG 108 - HA GLN 107 poor 15 61 25 - 3.2-6.1 QG ARG 108 - HA GLN 407 far 3 61 5 - 4.1-56.4 QB ALA 117 - HA ARG 408 far 2 99 3 - 3.7-42.8 QB ALA 63 - HA ALA 361 far 1 53 3 - 3.8-52.4 QB ALA 117 - HA GLN 107 far 0 59 0 - 5.6-12.4 HG3 ARG 70 - HA ARG 108 far 0 100 0 - 6.2-41.4 QG ARG 108 - HA ARG 408 far 0 100 0 - 6.8-58.9 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 6.8-12.1 QB ALA 117 - HA ARG 108 far 0 99 0 - 6.8-10.6 QB ALA 117 - HA GLN 407 far 0 59 0 - 7.0-47.1 QB ALA 117 - HA ALA 61 far 0 73 0 - 7.4-20.1 QG ARG 108 - HA ALA 61 far 0 75 0 - 7.9-28.0 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 8.1-12.1 HB2 LEU 96 - HA ARG 108 far 0 90 0 - 8.4-19.5 HB3 ARG 78 - HA ARG 108 far 0 100 0 - 8.9-42.4 HG3 ARG 70 - HA GLN 107 far 0 61 0 - 9.1-37.3 HB2 LEU 96 - HA GLN 407 far 0 49 0 - 9.1-74.8 HB2 LEU 96 - HA GLN 107 far 0 49 0 - 9.4-15.6 QB ALA 63 - HA ARG 108 far 0 81 0 - 9.5-27.0 HB2 ARG 44 - HA ALA 361 far 0 44 0 - 9.7-68.4 HB3 ARG 78 - HA GLN 107 far 0 61 0 - 9.9-38.2 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 13 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 11 92 13 - 4.2-6.6 QD LYS 80 - QG ARG 108 far 6 78 8 - 3.9-27.7 QB LEU 84 - QG ARG 108 far 2 99 3 - 4.0-29.0 HG3 PRO 109 - QG ARG 408 far 0 92 0 - 4.8-57.7 QE MET 83 - QG ARG 108 far 0 97 0 - 5.1-30.9 HB2 LEU 62 - QG ARG 108 far 0 97 0 - 5.5-28.2 HG2 ARG 78 - QG ARG 108 far 0 100 0 - 5.9-40.6 HG2 ARG 70 - QG ARG 108 far 0 85 0 - 6.5-37.8 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 7.5-13.9 HB2 ARG 108 - QG ARG 408 far 0 100 0 - 7.7-59.4 HB2 LEU 86 - QG ARG 108 far 0 100 0 - 8.9-30.8 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 9 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 14 78 18 - 3.0-25.5 QB GLN 91 - QG ARG 108 far 0 71 0 - 5.0-24.4 HB2 ARG 78 - QG ARG 108 far 0 99 0 - 5.1-38.5 HG LEU 89 - QG ARG 408 far 0 78 0 - 6.2-54.1 HB3 ARG 108 - QG ARG 408 far 0 100 0 - 6.5-58.4 HB3 LEU 87 - QG ARG 108 far 0 83 0 - 9.1-31.7 QB GLN 91 - QG ARG 408 far 0 71 0 - 9.3-35.2 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): 3 out of 15 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.0-5.4 1292=92, 3.0/2439=76...(11) HA LEU 62 + HD3 ARG 66 OK 54 85 80 80 1.6-7.6 211/2439=30, 4.0/8212=26...(8) HD3 PRO 112 + HD3 ARG 66 OK 25 99 53 47 3.3-35.0 2417/2.5=16, 185/3.2=16...(6) HA GLU 113 - HD3 ARG 66 poor 18 100 53 33 2.2-31.6 8156/8212=14, 1290/1.8=8...(5) HA LYS 80 - HD2 ARG 78 poor 15 66 23 - 4.5-10.2 HA LYS 80 - HD3 ARG 66 far 12 97 13 - 5.3-18.3 HA GLU 113 - HD3 ARG 366 far 7 100 8 - 5.8-75.7 HA2 GLY 110 - HD3 ARG 66 far 2 85 3 - 5.1-37.6 HA ARG 66 - HD2 ARG 78 far 2 71 3 - 6.0-17.3 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 6.8-76.7 HD3 PRO 112 - HD2 ARG 78 far 0 69 0 - 7.4-47.1 HA GLU 113 - HD2 ARG 78 far 0 71 0 - 7.4-42.1 HA2 GLY 110 - HD2 ARG 78 far 0 53 0 - 8.4-47.2 HD3 PRO 58 - HD3 ARG 66 far 0 92 0 - 8.6-15.0 HD3 PRO 58 - HD3 ARG 366 far 0 92 0 - 9.4-74.4 Violated in 1 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 4 out of 14 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.6-4.9 5.5=90, 1292/1.8=80...(12) HA LEU 62 + HD2 ARG 66 OK 54 85 78 83 2.9-8.2 211/940=30, 2417/2.5=25...(10) HD3 PRO 112 + HD2 ARG 66 OK 24 99 48 51 3.5-36.4 2417/2.5=17, 185/3.2=16...(6) HA GLU 113 + HD2 ARG 66 OK 21 100 48 43 2.1-32.9 3837/2277=24, 1289/1.8=7...(6) HA LYS 80 - HD2 ARG 78 poor 16 63 25 - 4.5-10.2 HA GLU 113 - HD2 ARG 366 far 5 100 5 - 5.4-74.4 HA LYS 80 - HD2 ARG 66 lone 3 97 25 14 4.8-17.4 3.0/2857=5, 3.0/290=4...(4) HD3 PRO 112 - HD2 ARG 366 far 2 99 3 - 6.1-76.8 HA2 GLY 110 - HD2 ARG 66 far 2 85 3 - 5.2-38.7 HA ARG 66 - HD2 ARG 78 far 2 68 3 - 6.0-17.3 HD3 PRO 112 - HD2 ARG 78 far 0 66 0 - 7.4-47.1 HA GLU 113 - HD2 ARG 78 far 0 68 0 - 7.4-42.1 HA2 GLY 110 - HD2 ARG 78 far 0 51 0 - 8.4-47.2 HD3 PRO 58 - HD2 ARG 66 far 0 92 0 - 9.7-15.5 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 10 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.0-5.4 5.5=78, 2439/3.0=72...(10) HB3 PHE 92 - HA ARG 66 far 12 95 13 - 5.4-10.0 HD3 ARG 66 - HA GLU 113 poor 8 58 53 28 2.2-31.6 1289=8, 8212/8213=8...(5) HB3 PHE 47 - HA ARG 66 far 5 100 5 - 6.2-14.4 HD3 ARG 66 - HA GLU 413 far 4 58 8 - 5.8-75.7 HB3 PHE 92 - HA GLU 113 far 3 50 5 - 6.3-25.0 HD2 ARG 78 - HA ARG 66 far 2 71 3 - 6.0-17.3 HB3 PHE 92 - HA GLU 413 far 1 50 3 - 6.4-76.1 HD2 ARG 78 - HA GLU 113 far 0 34 0 - 7.4-42.1 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 8.3-71.6 Violated in 11 structures by 0.10 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 4 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.0-3.7 4.0=100 HB VAL 77 - HA GLU 41 far 0 100 0 - 8.0-25.3 HG3 GLU 41 - HA GLU 341 far 0 100 0 - 8.3-72.7 HB2 MET 83 - HA GLU 41 far 0 68 0 - 8.4-22.9 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 13 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-4.2 2203=100, 1.8/2204=72...(12) HG2 GLU 113 - HA GLN 59 far 9 90 10 - 3.1-27.7 HG2 GLU 113 - HA GLN 359 far 7 90 8 - 4.5-77.4 QB GLU 90 - HA GLN 359 far 2 78 3 - 4.3-50.4 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 6.5-14.5 HG3 GLN 71 - HA ARG 346 far 0 58 0 - 7.3-77.8 QB GLU 90 - HA ARG 346 far 0 39 0 - 7.5-57.3 QG GLN 107 - HA GLN 59 far 0 97 0 - 8.4-20.9 HG2 GLU 113 - HA ARG 346 far 0 47 0 - 8.5-68.7 QB GLU 90 - HA GLN 59 far 0 78 0 - 8.8-15.3 QB GLU 90 - HA ARG 46 far 0 39 0 - 8.9-16.5 HG3 GLN 59 - HA ARG 346 far 0 58 0 - 9.6-65.1 HG3 GLN 59 - HA GLN 359 far 0 100 0 - 9.9-81.3 Violated in 4 structures by 0.04 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 15 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 47 57 100 83 1.7-4.1 3.2/2593=27, 3.2/196=24...(9) QG PRO 75 - HA GLU 67 poor 6 74 40 20 3.1-11.5 2576/2593=6, 989/196=6...(4) HG LEU 93 - HA GLU 360 far 2 99 3 - 4.0-80.3 QB GLU 76 - HA GLU 67 far 0 81 0 - 5.8-14.4 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 6.1-37.4 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 6.8-30.5 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 7.1-85.2 QB GLU 54 - HA GLU 360 far 0 95 0 - 7.2-63.5 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 7.4-81.7 HB2 PRO 109 - HA GLU 60 far 0 93 0 - 7.8-29.3 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 7.9-15.0 HG LEU 93 - HA GLU 60 far 0 99 0 - 8.4-17.8 QB GLU 54 - HA GLU 60 far 0 95 0 - 9.0-11.8 QB GLN 82 - HA GLU 67 far 0 89 0 - 9.8-14.9 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 9 assignments used, quality = 0.99: * HG3 GLU 60 + HA GLU 60 OK 98 100 100 98 3.3-4.1 4.2=51, 1.8/2227=47...(14) HG2 GLU 67 + HA GLU 67 OK 67 70 100 95 3.3-4.0 4.1=53, 1.8/191=51...(7) HB2 LEU 87 - HA GLU 67 far 0 54 0 - 6.5-11.3 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 7.3-11.6 QG GLU 99 - HA GLU 360 far 0 90 0 - 7.8-58.0 HG2 GLN 101 - HA GLU 360 far 0 83 0 - 8.8-82.9 HB2 LEU 87 - HA GLU 360 far 0 65 0 - 8.9-74.2 HG2 GLN 101 - HA GLU 60 far 0 83 0 - 9.0-18.0 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 9.0-85.1 Violated in 13 structures by 0.08 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 9 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.7-4.2 1339=100, 159/1.8=66...(14) HA ALA 63 - HG3 GLN 64 far 8 85 10 - 4.7-7.1 HA PHE 50 - HG3 GLN 64 far 4 81 5 - 4.6-9.6 HA TYR 52 - HG3 GLN 64 far 2 85 3 - 4.5-9.4 HA ALA 63 - HG3 GLN 364 far 0 85 0 - 5.5-78.8 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 8.1-81.8 HA GLN 64 - HG3 GLN 364 far 0 100 0 - 9.4-83.5 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.5-13.2 HD2 PRO 112 - HG3 GLN 64 far 0 95 0 - 9.9-32.6 Violated in 12 structures by 0.25 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-4.0 159=100, 1339/1.8=80...(18) HA ALA 63 - HG2 GLN 64 poor 17 85 20 - 4.6-6.6 HA ALA 63 - HG2 GLN 364 far 2 85 3 - 4.7-80.1 HA TYR 52 - HG2 GLN 64 far 2 85 3 - 4.7-10.0 HA PHE 50 - HG2 GLN 64 far 2 81 3 - 3.8-9.4 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 9.1-82.0 HD2 PRO 112 - HG2 GLN 64 far 0 95 0 - 9.2-32.6 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.2-12.8 HA TYR 52 - HG2 GLN 364 far 0 85 0 - 9.6-83.0 Violated in 7 structures by 0.03 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 13 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-4.2 1336=97, 1.8/159=65...(14) HG3 GLN 64 - HA TYR 52 far 2 71 3 - 4.5-9.4 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 6.1-32.0 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.1-10.3 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 7.5-12.6 HG2 GLU 113 - HA GLN 364 far 0 89 0 - 7.5-75.4 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 8.1-81.8 QB GLU 90 - HA GLN 364 far 0 97 0 - 8.1-58.0 HG2 GLN 59 - HA GLN 364 far 0 83 0 - 8.6-72.1 HG2 GLN 59 - HA TYR 352 far 0 51 0 - 8.8-76.4 HG3 GLN 64 - HA GLN 364 far 0 100 0 - 9.4-83.5 HG2 GLU 113 - HA TYR 52 far 0 56 0 - 9.6-22.5 HG2 GLU 113 - HA TYR 352 far 0 56 0 - 9.6-79.6 Violated in 12 structures by 0.27 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 15 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-3.0 3.0=85, 2335/1339=40...(19) QB GLU 67 + HA GLN 64 OK 55 85 93 70 2.1-5.1 2466=29, 2.5/2453=26...(7) QG GLU 53 + HA TYR 52 OK 22 63 53 67 3.0-5.5 2084=24, 801/3.6=23...(7) HB2 LEU 68 - HA GLN 64 far 8 78 10 - 3.9-7.5 QG GLU 53 - HA TYR 352 far 2 63 3 - 4.3-66.1 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 5.6-10.1 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 5.8-9.4 QG GLU 53 - HA GLN 364 far 0 96 0 - 6.1-62.0 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 6.7-9.9 QG GLU 53 - HA GLN 64 far 0 96 0 - 7.7-13.0 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.0-11.0 QG GLU 90 - HA GLN 364 far 0 100 0 - 8.2-57.2 HB2 GLU 60 - HA TYR 352 far 0 59 0 - 8.8-80.9 HB2 LEU 68 - HA TYR 52 far 0 48 0 - 9.3-13.5 QB GLU 67 - HA TYR 52 far 0 53 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 2 60 3 - 4.0-8.3 QG GLU 54 - HG2 GLN 364 far 0 85 0 - 5.7-60.1 QG GLU 54 - HG2 GLN 64 far 0 85 0 - 9.7-13.5 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 9 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLU 67 - HG2 GLN 64 far 6 85 8 - 4.3-7.4 HB2 GLU 60 - HG2 GLN 64 far 5 92 5 - 4.5-8.5 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 4.9-64.4 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.0-10.1 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.5-9.6 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 7.4-57.2 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 8.6-60.8 HB2 GLU 60 - HG2 GLN 364 far 0 92 0 - 9.4-79.2 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 8 assignments used, quality = 0.98: * HG3 GLN 71 + HA GLN 71 OK 96 100 100 96 2.2-4.2 1.8/1355=57, 3.9=50...(7) QG GLN 82 + HA GLN 82 OK 52 59 100 89 2.1-3.3 3.4=80, 1056/3.0=43...(4) QB GLU 90 - HA GLN 82 far 0 40 0 - 6.5-12.3 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 7.8-40.0 QG GLN 82 - HA GLN 382 far 0 59 0 - 8.9-54.8 HG2 GLU 113 - HA GLN 382 far 0 48 0 - 9.3-71.1 HG2 GLU 113 - HA GLN 71 far 0 90 0 - 9.6-39.7 QG GLN 107 - HA GLN 82 far 0 54 0 - 9.6-28.4 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 15 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.2-4.2 1348=65, 1355/1.8=61...(8) HA GLN 82 + QG GLN 82 OK 64 67 100 94 2.1-3.3 3.4=88, 3.0/1056=46...(5) HB3 SER 79 + QG GLN 82 OK 23 86 78 34 1.9-8.1 326/2934=31, 346/1052=5 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 5.9-9.8 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 6.5-14.5 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 6.7-11.9 HB3 SER 111 - QG GLN 82 far 0 91 0 - 6.8-39.2 HA GLN 105 - QG GLN 82 far 0 99 0 - 6.9-27.4 QA GLY 106 - QG GLN 82 far 0 65 0 - 7.2-28.0 HA ARG 46 - HG3 GLN 371 far 0 100 0 - 7.3-77.8 HB3 SER 79 - QG GLN 382 far 0 86 0 - 7.6-51.9 HB3 SER 111 - QG GLN 382 far 0 91 0 - 8.4-52.6 HA GLN 82 - QG GLN 382 far 0 67 0 - 8.9-54.8 HB3 SER 79 - HG3 GLN 71 far 0 87 0 - 9.1-18.7 HB3 SER 111 - HG3 GLN 71 far 0 92 0 - 9.2-39.9 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 6 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.5-3.7 221=99, 3.0/271=58...(9) HA ARG 46 - HG2 GLN 371 far 0 100 0 - 5.7-78.0 HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.1-9.6 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 7.7-14.1 HB3 SER 111 - HG2 GLN 71 far 0 92 0 - 8.0-40.3 HB3 SER 79 - HG2 GLN 71 far 0 87 0 - 9.7-17.2 Violated in 5 structures by 0.03 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 poor 14 60 23 - 3.4-5.6 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 4.9-35.4 QG GLU 54 - HG2 GLU 367 far 0 97 0 - 8.6-56.2 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLN 64 - HG2 GLU 67 poor 20 85 38 61 3.2-6.2 3.0/2454=19, 3.0/2455=16...(10) QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.2-9.3 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 6.5-33.3 QB GLN 59 - HG2 GLU 367 far 0 96 0 - 8.2-52.4 HB2 GLU 60 - HG2 GLU 67 far 0 100 0 - 8.8-13.3 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 9.5-13.6 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 9.7-58.4 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.3-4.0 4.1=93, 191/1.8=85...(7) HA GLU 60 - HG2 GLU 67 far 0 97 0 - 7.3-11.6 HA GLU 76 - HG2 GLU 67 far 0 85 0 - 8.6-18.3 Violated in 1 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.7-3.8 191=100, 1363/1.8=77...(8) HA GLU 76 - HG3 GLU 67 far 0 85 0 - 7.4-17.9 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 7.8-12.9 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 21 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.2-3.0 3.0=96, 135/138=38...(17) HA2 GLY 57 - HB2 GLU 60 far 10 97 10 - 3.5-7.3 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.5-7.7 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 5.2-10.9 HA GLU 76 - QB GLU 67 far 0 85 0 - 5.7-15.3 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.7-8.8 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 6.8-84.0 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.1-9.9 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 7.3-78.8 HA GLU 53 - HB3 GLN 364 far 0 48 0 - 7.8-81.8 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 8.1-84.2 HA GLU 53 - HB3 GLN 64 far 0 48 0 - 8.3-13.3 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 8.4-22.6 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 8.5-83.9 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 8.6-76.8 HA GLU 60 - QB GLU 367 far 0 97 0 - 8.6-56.5 HA2 GLY 57 - HB3 GLN 64 far 0 67 0 - 9.4-12.9 HA ARG 103 - HB2 GLU 360 far 0 53 0 - 9.7-77.4 HA2 GLY 57 - HB3 GLN 364 far 0 67 0 - 9.7-76.4 HA LEU 118 - HB2 GLU 60 far 0 78 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.6 2907=95, 1.8/2906=59...(11) HG3 GLU 113 - HA GLU 81 far 17 100 18 - 3.2-37.8 HB2 MET 83 - HA GLU 81 far 3 100 3 - 4.8-7.5 HB VAL 77 - HA GLU 81 far 0 60 0 - 6.4-14.1 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 6.5-76.0 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 6.6-74.7 Violated in 10 structures by 0.07 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 7 assignments used, quality = 0.46: HB2 PHE 92 + HA LEU 89 OK 46 56 98 84 2.7-5.0 4.1/2935=37, 2.5/3192=33...(7) HD3 ARG 108 - HA LEU 89 far 3 62 5 - 3.2-30.3 HD3 ARG 108 - HA GLN 82 far 2 83 3 - 5.1-38.8 HA CYS 69 - HA GLN 71 far 0 56 0 - 5.7-6.6 HD3 ARG 108 - HA LEU 389 far 0 62 0 - 7.1-75.1 HA CYS 69 - HA LEU 89 far 0 78 0 - 8.8-14.4 HA CYS 69 - HA GLN 82 far 0 98 0 - 9.3-14.3 Violated in 6 structures by 0.50 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 4 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.0-3.6 325=91, 326/1.8=83...(6) HA GLU 114 - HG3 GLU 385 far 0 93 0 - 7.1-66.7 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 7.6-31.4 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 8.8-73.8 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.2-3.7 326=100, 325/1.8=73...(4) HA GLU 85 - HG2 GLU 81 far 5 65 8 - 4.3-12.0 HA GLU 114 - HG2 GLU 381 far 0 56 0 - 5.4-72.3 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 5.8-75.6 HA GLU 114 - HG2 GLU 81 far 0 56 0 - 6.8-37.2 HA GLU 114 - HG2 GLU 385 far 0 93 0 - 7.6-65.6 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 7.7-32.7 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 8.8-20.4 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 9.4-17.9 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 9.6-72.7 Violated in 11 structures by 0.07 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 5 assignments used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 3 65 5 - 5.4-17.4 HD2 ARG 70 - HG2 GLN 91 far 0 87 0 - 8.9-16.5 HD3 PRO 97 - HG2 GLN 91 far 0 68 0 - 9.4-13.6 QD ARG 124 - HG2 GLN 391 far 0 97 0 - 9.6-39.6 HA LEU 73 - HG2 GLN 91 far 0 71 0 - 9.8-14.3 Violated in 19 structures by 2.99 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.7-3.9 3.6=100 HA PHE 92 + HG2 GLN 91 OK 58 76 93 83 4.0-6.2 3229/8296=51...(5) HA PRO 112 - HG2 GLN 91 far 2 97 3 - 6.2-25.7 HA ARG 46 - HG2 GLN 91 far 2 97 3 - 5.4-12.3 HA ARG 46 - HG2 GLN 391 far 2 97 3 - 5.7-74.1 HA GLN 59 - HG2 GLN 91 far 2 93 3 - 6.0-14.1 HB3 SER 111 - HG2 GLN 91 far 2 73 3 - 5.9-28.2 QA GLY 127 - HG2 GLN 391 far 0 100 0 - 8.7-39.6 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 9.0-71.7 HA GLN 59 - HG2 GLN 391 far 0 93 0 - 9.6-71.0 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB2 HIS 51 - HG3 GLN 91 far 10 100 10 - 6.4-11.7 HB2 HIS 51 - HG3 GLN 391 far 5 100 5 - 4.2-85.1 Violated in 20 structures by 2.99 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 11 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.7-3.8 3.6=100 HA PHE 92 + HG3 GLN 91 OK 55 76 88 83 3.0-6.6 3229/3216=46...(5) HA ARG 46 - HG3 GLN 391 far 2 97 3 - 5.2-75.1 HA ARG 46 - HG3 GLN 91 far 2 97 3 - 5.7-14.0 HB3 SER 111 - HG3 GLN 91 far 2 73 3 - 6.1-29.8 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 6.7-27.4 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 7.2-14.8 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 7.8-73.3 QA GLY 127 - HG3 GLN 391 far 0 100 0 - 9.0-41.0 HA GLN 59 - HG3 GLN 391 far 0 93 0 - 9.4-72.6 QA GLY 106 - HG3 GLN 391 far 0 87 0 - 9.4-50.3 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 3 assignments used, quality = 0.00: HB3 HIS 51 - HA GLN 91 far 7 90 8 - 4.8-11.6 HB3 HIS 51 - HA GLN 391 far 5 90 5 - 6.7-83.2 HB3 CYS 49 - HA GLN 91 far 2 99 3 - 6.1-11.1 Violated in 19 structures by 2.71 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 10 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.8-3.4 3.4=98, 3.6/3450=29...(6) HA PRO 98 - QG GLU 99 far 10 97 10 - 4.3-6.3 HA PRO 98 - QG GLU 399 far 5 97 5 - 2.6-60.9 HA GLU 99 - QG GLU 399 poor 4 100 20 20 1.7-62.7 3.6/3450=5, 416=4...(8) HA ALA 102 - QG GLU 399 far 2 85 3 - 4.4-60.5 HA ALA 102 - QG GLU 99 far 2 85 3 - 4.4-8.8 HA ALA 102 - HG3 GLU 360 far 0 71 0 - 7.7-79.5 HA PRO 98 - HG3 GLU 360 far 0 85 0 - 8.0-81.1 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 8.0-78.1 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 8.4-13.5 Violated in 10 structures by 0.03 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 - HA GLN 401 far 2 78 3 - 4.6-75.9 HB2 ASP 120 - HA GLN 101 far 0 78 0 - 7.1-16.0 Violated in 19 structures by 5.30 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): 2 out of 28 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-3.3 460=100, 3.0/1215=53...(11) QA GLY 106 + QG GLN 105 OK 28 78 50 71 2.7-5.4 4.4/460=35, 461/2.1=25...(7) HA GLN 105 - HG2 GLN 101 far 5 68 8 - 4.3-11.6 HA GLN 105 - QG GLN 405 far 5 100 5 - 4.1-60.3 HA GLN 82 - QG GLN 105 far 2 81 3 - 4.8-23.6 QA GLY 106 - QG GLN 405 far 2 78 3 - 4.5-39.4 QA GLY 106 - HG2 GLN 401 far 0 46 0 - 4.9-57.9 HA PRO 112 - QG GLN 105 far 0 99 0 - 5.3-14.8 QA GLY 127 - QG GLN 105 far 0 99 0 - 5.4-21.2 QA GLY 127 - QG GLN 405 far 0 99 0 - 5.7-30.1 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 5.8-9.6 HA GLN 59 - QG GLN 405 far 0 87 0 - 6.0-59.0 HA PHE 92 - QG GLN 405 far 0 85 0 - 6.3-58.5 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 6.8-11.7 QA GLY 121 - QG GLN 405 far 0 100 0 - 7.3-33.8 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 7.5-52.2 HA GLN 91 - QG GLN 405 far 0 100 0 - 7.7-54.7 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 7.8-11.3 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.8-16.3 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 7.9-80.8 HA PHE 92 - QG GLN 105 far 0 85 0 - 7.9-16.2 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 8.2-14.5 QA GLY 121 - QG GLN 105 far 0 100 0 - 8.3-14.6 HA GLN 105 - HG2 GLN 401 far 0 68 0 - 8.5-81.6 HB3 SER 111 - QG GLN 105 far 0 83 0 - 8.9-16.7 HD2 PRO 75 - QG GLN 105 far 0 68 0 - 9.0-29.2 HA PRO 112 - QG GLN 405 far 0 99 0 - 9.1-59.8 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 9.8-17.0 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 11 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.5 3.4=100 HA ARG 108 - QG GLN 107 poor 15 96 28 58 3.2-6.3 468/2.1=29, 525/1232=13...(9) HA LEU 122 - QG GLN 107 far 9 89 10 - 3.2-8.6 HA GLN 107 - QG GLN 407 far 5 100 5 - 1.8-60.6 HA ARG 108 - QG GLN 407 far 5 96 5 - 2.2-55.9 HA LEU 122 - QG GLN 407 far 2 89 3 - 4.5-54.8 HB2 SER 111 - QG GLN 107 far 0 87 0 - 5.7-13.7 HA ARG 123 - QG GLN 107 far 0 100 0 - 5.9-12.0 HA ARG 123 - QG GLN 407 far 0 100 0 - 6.0-55.8 HB2 SER 111 - QG GLN 407 far 0 87 0 - 6.8-53.4 HA PRO 75 - QG GLN 107 far 0 78 0 - 8.1-32.7 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 15 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-3.7 492=99, 1431/1.8=82...(18) HA LEU 62 - HG2 GLU 113 far 16 89 18 - 4.0-29.0 HD3 PRO 112 - HG2 GLU 113 far 15 99 15 - 4.7-7.6 HA ARG 66 - HG2 GLU 113 far 10 100 10 - 3.6-33.6 HA LEU 62 - HG2 GLU 413 far 9 89 10 - 4.1-78.1 HD3 PRO 112 - HG2 GLU 413 far 2 99 3 - 1.8-75.8 HA2 GLY 110 - HG2 GLU 413 far 2 81 3 - 3.0-76.1 HA2 GLY 110 - HG2 GLU 113 far 2 81 3 - 5.1-11.1 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 6.0-37.9 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 7.1-73.4 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 7.2-71.8 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 7.7-78.4 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 8.6-21.4 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 9.5-76.9 HA VAL 104 - HG2 GLU 113 far 0 100 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.4-3.8 491=98, 1429/1.8=62...(15) HA ARG 66 - HG3 GLU 113 far 7 100 8 - 4.3-35.1 HA LEU 62 - HG3 GLU 113 far 4 89 5 - 4.3-30.6 HA2 GLY 110 - HG3 GLU 113 far 4 81 5 - 4.0-11.4 HD3 PRO 112 - HG3 GLU 413 far 2 99 3 - 2.5-76.8 HA2 GLY 110 - HG3 GLU 413 far 2 81 3 - 4.6-75.6 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.0-7.2 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 5.1-39.4 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 5.1-79.2 HA LYS 80 - HG3 GLU 413 far 0 99 0 - 5.8-73.0 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 6.7-74.5 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 8.0-77.8 HA VAL 104 - HG3 GLU 113 far 0 100 0 - 9.6-17.2 Violated in 11 structures by 0.16 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 26 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-2.5 3.0=100 HA LYS 80 - HB2 ARG 74 far 5 72 8 - 2.4-9.1 HD3 PRO 112 - HB3 GLU 413 far 2 99 3 - 4.0-74.4 HA2 GLY 110 - HB3 GLU 413 far 2 81 3 - 3.4-76.4 HA2 GLY 110 - HB3 GLU 81 far 1 32 3 - 4.7-39.6 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.1-6.6 HA2 GLY 110 - HB2 ARG 74 far 0 54 0 - 5.3-48.3 HD3 PRO 112 - HB2 ARG 74 far 0 72 0 - 5.3-45.6 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 5.4-7.5 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 5.4-39.9 HA2 GLY 110 - HB3 GLU 381 far 0 32 0 - 5.4-71.7 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 5.6-33.0 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 5.6-10.5 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 6.1-28.7 HA GLU 113 - HB3 GLU 381 far 0 47 0 - 6.2-73.7 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 6.5-76.7 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 6.6-76.2 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 6.8-12.9 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 7.1-36.0 HA LYS 80 - HB3 GLU 113 far 0 99 0 - 7.7-37.3 HA LYS 80 - HB3 GLU 413 far 0 99 0 - 8.4-70.5 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 8.5-72.3 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 8.9-16.4 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 9.4-72.0 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 9.5-79.0 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.9-19.7 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 5 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.7-4.2 504=100, 502/1.8=77...(8) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 5.4-34.3 HA GLU 85 - HG2 GLU 414 far 0 93 0 - 6.6-70.4 HA GLU 114 - HG2 GLU 414 far 0 100 0 - 7.4-74.5 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 7.4-35.0 Violated in 18 structures by 0.27 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 15 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.1-3.7 502=100, 504/1.8=76...(9) HA LEU 96 - QG GLU 354 far 10 79 13 - 4.4-63.3 HA TYR 52 - QG GLU 354 far 7 92 8 - 3.5-61.9 HA TYR 52 - QG GLU 54 far 7 92 8 - 4.5-8.8 HA LEU 96 - QG GLU 54 far 4 79 5 - 3.8-11.5 HD2 PRO 58 - QG GLU 354 far 2 99 3 - 4.4-62.1 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 5.5-33.2 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 5.8-9.3 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 6.6-74.8 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 7.4-34.1 HA2 GLY 39 - QG GLU 54 far 0 69 0 - 7.5-31.4 HA GLU 85 - HG3 GLU 414 far 0 93 0 - 8.2-71.0 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 8.8-74.8 HA ALA 63 - QG GLU 354 far 0 92 0 - 8.9-59.9 HA LEU 68 - QG GLU 354 far 0 81 0 - 9.8-53.6 Violated in 6 structures by 0.03 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): 2 out of 7 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-2.8 3.3=100 HB2 PRO 126 + HA GLU 125 OK 98 99 100 99 4.8-5.6 3.0/4082=85, 3.0/4083=84...(10) QB GLN 107 - HA GLU 125 far 2 100 3 - 5.8-17.3 HB2 PRO 126 - HA GLU 425 far 0 99 0 - 7.1-81.0 QB GLN 107 - HA GLU 425 far 0 100 0 - 7.4-50.9 QG GLU 125 - HA GLU 425 far 0 100 0 - 7.5-62.3 HG2 PRO 97 - HA GLU 425 far 0 83 0 - 9.6-70.9 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 9 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 6.4-19.3 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.6-11.1 HB3 GLU 125 - HA GLU 425 far 0 100 0 - 7.1-80.8 HG LEU 122 - HA GLU 425 far 0 100 0 - 7.3-74.8 HG LEU 118 - HA GLU 125 far 0 100 0 - 8.0-16.4 HB3 ARG 103 - HA GLU 425 far 0 85 0 - 8.1-73.7 HB2 LEU 93 - HA GLU 425 far 0 100 0 - 8.9-61.8 HB3 GLN 101 - HA GLU 425 far 0 92 0 - 9.4-67.3 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 8 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 3.8-4.1 2.2/4082=100...(10) QG PRO 126 - HA GLU 425 far 0 98 0 - 7.4-62.8 HB2 GLU 125 - HA GLU 425 far 0 100 0 - 8.2-81.7 QB GLU 99 - HA GLU 125 far 0 95 0 - 8.3-16.9 HB3 PRO 97 - HA GLU 425 far 0 73 0 - 8.6-70.9 HB2 GLN 101 - HA GLU 425 far 0 100 0 - 8.9-66.7 QB GLU 99 - HA GLU 425 far 0 95 0 - 9.1-56.5 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 9 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 3 68 5 - 4.5-12.5 HA ASP 120 - HB2 GLN 401 far 1 51 3 - 4.7-73.6 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 6.2-81.3 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 8.0-16.4 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 8.1-12.9 HA GLU 125 - HB2 GLU 425 far 0 100 0 - 8.2-81.7 HA GLU 125 - HB2 GLN 401 far 0 84 0 - 8.9-66.7 HA ASP 120 - HB2 GLU 425 far 0 68 0 - 9.3-76.1 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 1 assignment used, quality = 0.00: HB2 PHE 50 - HA GLU 425 far 0 83 0 - 8.7-58.9 Violated in 20 structures by 69.25 A. 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 4 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-2.8 3.3=100 HA ASP 120 - QG GLU 125 far 2 68 3 - 5.7-10.3 HA GLU 125 - QG GLU 425 far 0 100 0 - 7.5-62.3 HA ASP 120 - QG GLU 425 far 0 68 0 - 9.1-56.9 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): 2 out of 10 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 56 + HB3 GLU 53 OK 29 83 35 98 4.2-6.8 3.2/2081=42, 3.0/2101=36...(20) HA GLU 53 - HB3 GLU 353 far 8 100 8 - 4.6-87.2 HA2 GLY 57 - HB3 GLU 53 far 4 71 5 - 4.2-8.6 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 5.4-81.7 HA3 GLY 39 - HB3 GLU 53 far 0 78 0 - 5.5-31.2 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 5.6-11.5 HA THR 56 - HB3 GLU 353 far 0 83 0 - 6.1-84.9 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 6.3-83.9 HA GLU 67 - HG2 ARG 78 far 0 56 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 3 out of 10 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 67 + QB ARG 70 OK 53 64 100 83 1.7-4.1 2593/3.2=26, 2481/4.0=21...(9) HA THR 56 + HB2 GLU 53 OK 28 83 35 96 3.7-7.3 3.0/2096=28, 3.2/2082=27...(21) HA2 GLY 57 - HB2 GLU 53 far 4 71 5 - 4.7-8.7 HA GLU 53 - HB2 GLU 353 far 3 100 3 - 4.2-88.8 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 5.4-11.2 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 7.1-83.3 HA THR 56 - HB2 GLU 353 far 0 83 0 - 7.2-86.5 HA3 GLY 39 - HB2 GLU 53 far 0 78 0 - 7.3-30.9 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 7.4-85.5 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 12 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 53 - HA GLU 353 far 8 100 8 - 4.6-87.2 HB ILE 100 - HA ALA 117 far 2 70 3 - 4.9-17.0 HB ILE 100 - HA GLU 53 far 0 73 0 - 5.4-13.2 HB2 ARG 108 - HA ALA 417 far 0 62 0 - 5.5-73.4 QB ARG 48 - HA ALA 417 far 0 96 0 - 6.2-42.7 HB ILE 100 - HA ALA 417 far 0 70 0 - 6.9-76.6 HB ILE 100 - HA GLU 353 far 0 73 0 - 7.9-80.7 HB2 ARG 108 - HA ALA 117 far 0 62 0 - 8.2-15.0 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 8.6-13.9 QB ARG 48 - HA GLU 353 far 0 99 0 - 8.7-54.3 HB3 ARG 124 - HA GLU 53 far 0 99 0 - 9.0-23.2 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 2 assignments 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) QD PRO 38 - HA ASP 337 far 0 100 0 - 6.6-59.9 Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.5 1530=83, 1521/3.0=81...(8) HD2 PRO 98 - HB3 ASP 37 far 2 81 3 - 5.1-38.1 QD PRO 38 - HB3 ASP 337 far 0 98 0 - 6.1-57.5 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 2 assignments used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 37 - HB3 ASP 337 far 0 100 0 - 8.8-76.8 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 3 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 - 7.2-15.9 HB3 ASP 37 - HB2 ASP 337 far 0 98 0 - 8.7-75.2 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 3 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 - 7.7-24.2 HB2 ASP 37 - HB3 ASP 337 far 0 99 0 - 8.7-75.2 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 2 assignments used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-2.7 3.0=100 HA ASP 37 - HB2 ASP 337 far 0 100 0 - 7.4-77.9 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 2 out of 9 assignments used, quality = 0.86: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.6-5.0 2.0/1476=92, ~1497=71...(9) HB3 PRO 38 + HB3 ASP 37 OK 59 99 60 100 5.3-6.9 2.9/1476=81, ~1497=58...(9) HB2 GLU 41 - HB3 ASP 37 far 4 81 5 - 3.0-11.5 HB3 PRO 38 - HB3 ASP 337 far 2 99 3 - 5.8-79.2 QG PRO 38 - HB3 ASP 337 far 2 65 3 - 4.4-57.9 QB PRO 75 - HB3 ASP 37 far 0 90 0 - 6.5-23.2 HG3 PRO 98 - HB3 ASP 37 far 0 60 0 - 6.6-40.9 HG3 GLN 101 - HB3 ASP 37 far 0 83 0 - 8.9-37.2 QB GLU 99 - HB3 ASP 37 far 0 65 0 - 9.8-38.2 Violated in 1 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 - HB3 ASP 37 far 5 95 5 - 2.9-9.8 Violated in 19 structures by 3.79 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 10 assignments used, quality = 0.62: HA ALA 117 + HB3 ASP 120 OK 62 97 65 98 2.7-6.1 1492/1.8=71, 3899=53...(6) HA2 GLY 57 - HB3 ASP 120 far 13 76 18 - 3.7-18.8 HA2 GLY 57 - HB3 ASP 420 far 2 76 3 - 4.5-78.8 HA ALA 117 - HB3 ASP 420 far 0 97 0 - 7.2-80.3 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 7.8-21.8 HA THR 56 - HB3 ASP 120 far 0 78 0 - 7.9-22.6 HA THR 56 - HB3 ASP 420 far 0 78 0 - 8.2-78.5 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 8.3-75.1 HA GLU 53 - HB3 ASP 120 far 0 100 0 - 8.8-21.4 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 9.7-75.3 Violated in 13 structures by 0.80 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 2 out of 9 assignments used, quality = 0.86: HB VAL 119 + HB3 ASP 120 OK 76 81 98 97 4.1-5.4 2.1/1488=53, 1489/1.8=50...(7) HG2 PRO 58 + HB3 ASP 120 OK 42 96 75 58 2.5-16.3 1489/1.8=24, 1536=16...(5) HG2 PRO 58 - HB3 ASP 420 far 10 96 10 - 3.1-78.2 HB VAL 119 - HB3 ASP 420 far 4 81 5 - 4.3-77.5 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 6.1-57.7 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 7.2-19.3 HG3 GLU 114 - HB3 ASP 420 far 0 81 0 - 7.6-72.0 HB2 LEU 89 - HB3 ASP 420 far 0 89 0 - 8.6-67.0 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 9.4-13.5 Violated in 11 structures by 0.30 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.65: QB ALA 117 + HB3 ASP 120 OK 65 100 65 100 3.8-6.9 2.1/1485=88, 1490/1.8=75...(7) QB ALA 117 - HB3 ASP 420 far 2 100 3 - 5.8-49.4 QG ARG 108 - HB3 ASP 420 far 2 97 3 - 5.2-54.8 HB2 LEU 96 - HB3 ASP 420 far 0 68 0 - 6.3-74.0 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 6.6-19.3 QG ARG 108 - HB3 ASP 120 far 0 97 0 - 9.4-16.1 Violated in 20 structures by 1.17 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 119 + HB3 ASP 120 OK 93 96 98 100 3.0-5.3 1491/1.8=76, 806/1494=74...(7) QG2 VAL 119 - HB3 ASP 420 far 7 96 8 - 2.6-47.8 HG LEU 65 - HB3 ASP 120 far 0 99 0 - 9.9-21.6 Violated in 7 structures by 0.07 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 10 assignments used, quality = 0.91: HB VAL 119 + HB2 ASP 120 OK 85 90 98 96 4.1-5.1 3968/1496=51...(6) HG2 PRO 58 + HB2 ASP 120 OK 41 99 78 54 2.0-15.0 1486/1.8=27...(4) HG2 PRO 58 - HB2 ASP 420 far 12 99 13 - 2.2-79.2 QG GLU 54 - HB2 ASP 420 far 2 97 3 - 4.7-58.6 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 5.5-19.0 HB VAL 119 - HB2 ASP 420 far 0 90 0 - 5.8-78.5 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.1-18.6 HG3 GLU 114 - HB2 ASP 420 far 0 90 0 - 6.5-72.9 HG2 PRO 97 - HB2 ASP 420 far 0 57 0 - 6.7-78.9 HB2 LEU 89 - HB2 ASP 420 far 0 96 0 - 8.0-68.0 Violated in 9 structures by 0.22 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.50: QB ALA 117 + HB2 ASP 120 OK 50 100 50 100 4.1-6.6 2.1/1492=88, 1487/1.8=80...(6) HB2 LEU 96 - HB2 ASP 420 far 2 68 3 - 4.6-75.0 HB2 LEU 96 - HB2 ASP 120 far 2 68 3 - 5.1-18.3 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 6.0-49.5 QG ARG 108 - HB2 ASP 420 far 0 97 0 - 6.7-55.6 QG ARG 108 - HB2 ASP 120 far 0 97 0 - 9.5-16.3 Violated in 20 structures by 1.48 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.9-5.3 1488/1.8=83, 1761/3.0=76...(7) QG2 VAL 119 - HB2 ASP 420 far 10 96 10 - 3.0-48.6 HG LEU 65 - HB2 ASP 120 far 0 99 0 - 8.9-20.0 HG LEU 65 - HB2 ASP 420 far 0 99 0 - 9.6-67.6 Violated in 2 structures by 0.03 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.77: HA ALA 117 + HB2 ASP 120 OK 77 97 80 99 3.3-5.5 1485/1.8=75, 3900=58...(8) HA2 GLY 57 - HB2 ASP 120 poor 17 76 23 - 3.9-17.4 HA2 GLY 57 - HB2 ASP 420 far 6 76 8 - 3.5-79.8 HA ALA 117 - HB2 ASP 420 far 0 97 0 - 7.2-80.3 HA THR 56 - HB2 ASP 420 far 0 78 0 - 7.8-79.5 HA THR 56 - HB2 ASP 120 far 0 78 0 - 8.0-20.9 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 8.0-76.1 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 8.2-76.3 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 8.7-20.0 HA GLU 53 - HB2 ASP 120 far 0 100 0 - 8.9-20.3 Violated in 18 structures by 1.12 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.4-4.3 1495/1.8=74, 4.3=69...(7) H VAL 104 - HB3 ASP 420 far 2 100 3 - 3.5-77.8 H VAL 104 - HB3 ASP 120 far 0 100 0 - 5.8-15.0 H ALA 115 - HB3 ASP 420 far 0 78 0 - 6.3-73.6 H GLY 121 - HB3 ASP 420 far 0 100 0 - 7.3-78.5 H GLY 128 - HB3 ASP 120 far 0 60 0 - 7.9-17.8 H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.5-11.1 Violated in 6 structures by 0.12 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.96: H ASP 120 + HB3 ASP 120 OK 96 99 100 97 2.1-3.0 804/1.8=73, 4.1=50...(8) H ASP 120 - HB3 ASP 420 far 0 99 0 - 5.4-79.7 H ALA 55 - HB3 ASP 420 far 0 100 0 - 7.4-78.3 H ALA 55 - HB3 ASP 120 far 0 100 0 - 8.9-20.6 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 7 assignments used, quality = 0.98: H GLY 121 + HB2 ASP 120 OK 98 100 100 98 2.8-4.3 1493/1.8=75, 4.3=70...(6) H VAL 104 - HB2 ASP 420 far 2 100 3 - 4.9-78.9 H GLY 121 - HB2 ASP 420 far 0 100 0 - 6.1-78.2 H ALA 115 - HB2 ASP 420 far 0 78 0 - 6.6-74.5 H VAL 104 - HB2 ASP 120 far 0 100 0 - 7.2-15.0 H GLY 128 - HB2 ASP 120 far 0 60 0 - 7.9-19.0 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.1-11.2 Violated in 12 structures by 0.19 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 98 2.2-2.9 1494/1.8=73, 804=65...(7) H ALA 55 - HB2 ASP 420 far 0 100 0 - 5.7-79.4 H ASP 120 - HB2 ASP 420 far 0 96 0 - 7.1-80.6 H ALA 55 - HB2 ASP 120 far 0 100 0 - 8.1-19.7 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 2 assignments used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-2.8 1529=81, 1475/3.0=80...(8) QD PRO 38 - HB2 ASP 337 far 2 100 3 - 4.8-58.7 Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 2 out of 9 assignments used, quality = 0.96: HB3 PRO 38 + HB2 ASP 37 OK 89 99 90 100 5.3-6.6 2.9/1497=74, ~1476=49...(9) QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-4.5 2.0/1497=87, ~1476=61...(9) HB3 PRO 38 - HB2 ASP 337 far 2 99 3 - 4.1-80.3 HB2 GLU 41 - HB2 ASP 37 far 2 81 3 - 3.2-10.8 QG PRO 38 - HB2 ASP 337 far 2 65 3 - 2.9-59.1 QB PRO 75 - HB2 ASP 37 far 0 90 0 - 6.3-24.4 HG3 PRO 98 - HB2 ASP 37 far 0 60 0 - 6.4-39.3 HG3 GLN 101 - HB2 ASP 37 far 0 83 0 - 9.2-35.5 QB GLU 99 - HB2 ASP 37 far 0 65 0 - 9.6-36.8 Violated in 2 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - HA3 GLY 39 far 2 60 3 - 5.5-30.8 HA HIS 51 - HA3 GLY 39 far 0 96 0 - 7.8-23.8 Violated in 20 structures by 17.01 A. Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - HA2 GLY 39 far 0 60 0 - 6.8-30.7 HA HIS 51 - HA2 GLY 39 far 0 96 0 - 8.2-24.0 Violated in 20 structures by 16.94 A. Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 2 assignments 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) HD3 PRO 40 - HA2 GLY 339 far 2 100 3 - 4.1-76.4 Violated in 8 structures by 0.05 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.1-5.0 2.3/1556=97, 2.3/1501=95...(14) HB2 PRO 38 + HA2 GLY 39 OK 95 96 100 100 5.4-6.1 1.8/1503=76...(9) HB2 PRO 38 - HA2 GLY 339 far 2 96 3 - 5.3-80.5 HG2 PRO 40 - HA2 GLY 339 far 2 96 3 - 5.9-76.2 HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 7.4-25.2 QG GLU 54 - HA2 GLY 39 far 0 92 0 - 7.5-31.4 HG2 PRO 97 - HA2 GLY 39 far 0 100 0 - 9.8-32.3 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 7 assignments used, quality = 0.98: HB3 PRO 38 + HA2 GLY 39 OK 98 100 100 98 3.7-4.8 1509/1.8=50, 2.2/803=43...(9) HB2 GLU 41 - HA2 GLY 39 lone 8 68 78 16 3.6-6.9 4.6/580=14, 1509/1.8=1 QB PRO 75 - HA2 GLY 39 far 5 97 5 - 5.6-20.3 HB3 PRO 38 - HA2 GLY 339 far 2 100 3 - 4.2-80.1 HB2 GLU 41 - HA2 GLY 339 far 0 68 0 - 6.6-75.8 HG3 PRO 98 - HA2 GLY 39 far 0 73 0 - 8.5-34.4 HG3 GLN 101 - HA2 GLY 39 far 0 71 0 - 9.8-31.8 Violated in 9 structures by 0.05 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 42 + HA2 GLY 39 OK 92 100 98 94 3.1-5.8 1510/1.8=72, 646/3.0=57...(5) QB ALA 42 - HA2 GLY 339 far 0 100 0 - 7.3-45.0 QB ALA 55 - HA2 GLY 39 far 0 99 0 - 10.0-28.5 Violated in 18 structures by 0.57 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.2-3.1 3.7=85, 1.8/1506=71...(13) HD2 PRO 40 - HA3 GLY 339 far 0 81 0 - 5.7-77.0 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 2 assignments used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 2.0-3.8 1554=98, 1501/1.8=74...(11) HD3 PRO 40 - HA3 GLY 339 far 2 99 3 - 3.9-76.7 Violated in 8 structures by 0.04 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-5.4 2.9/1505=91, 2.9/1506=91...(12) QB PRO 40 - HA3 GLY 339 far 2 98 3 - 4.5-55.2 HA ARG 44 - HA3 GLY 39 far 2 96 3 - 4.7-12.0 HB3 TRP 72 - HA3 GLY 39 far 2 87 3 - 6.5-20.8 HB3 TRP 72 - HA3 GLY 339 far 0 87 0 - 9.4-72.1 Violated in 8 structures by 0.09 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 7 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.4-5.0 2.3/1505=95, 2.3/1506=95...(13) HB2 PRO 38 + HA3 GLY 39 OK 74 100 75 99 5.6-6.4 ~1503=58, 1.8/1509=53...(9) HG2 PRO 40 - HA3 GLY 339 far 2 100 3 - 6.3-75.4 QG GLU 54 - HA3 GLY 39 far 2 99 3 - 6.0-31.3 HB2 PRO 38 - HA3 GLY 339 far 0 100 0 - 6.4-79.4 HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 8.1-24.7 HG2 PRO 97 - HA3 GLY 39 far 0 93 0 - 8.2-32.5 Violated in 1 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 10 assignments used, quality = 0.99: HB3 PRO 38 + HA3 GLY 39 OK 98 100 100 98 4.0-5.4 1503/1.8=68, ~640=38...(9) HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.2-5.6 2.3/1505=89, 2.3/1506=89...(13) HB3 PRO 38 - HA3 GLY 339 far 2 100 3 - 5.1-79.0 QB PRO 75 - HA3 GLY 39 far 2 99 3 - 5.7-19.9 HB2 GLU 41 - HA3 GLY 39 lone 2 57 60 6 3.8-6.4 1503/1.8=6 HG3 PRO 40 - HA3 GLY 339 far 2 60 3 - 4.7-75.3 HB2 GLU 41 - HA3 GLY 339 far 0 57 0 - 7.1-74.6 HG3 PRO 98 - HA3 GLY 39 far 0 83 0 - 7.5-35.1 HG3 PRO 97 - HA3 GLY 39 far 0 87 0 - 8.9-32.6 HG3 GLN 101 - HA3 GLY 39 far 0 60 0 - 9.0-31.5 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 3 assignments used, quality = 0.91: QB ALA 42 + HA3 GLY 39 OK 91 100 95 96 3.6-6.1 1504/1.8=83, 646/3.0=62...(4) QB ALA 42 - HA3 GLY 339 far 0 100 0 - 8.4-44.5 QB ALA 55 - HA3 GLY 39 far 0 99 0 - 8.6-28.5 Violated in 12 structures by 0.46 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 5 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-5.2 2.9/1556=96, 2.9/1501=94...(14) HB3 TRP 72 - HA2 GLY 39 far 4 87 5 - 6.0-20.6 QB PRO 40 - HA2 GLY 339 far 2 98 3 - 4.3-56.1 HA ARG 44 - HA2 GLY 39 far 2 96 3 - 4.9-11.2 HB3 TRP 72 - HA2 GLY 339 far 0 87 0 - 8.5-73.2 Violated in 8 structures by 0.03 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.9 3.0=100 H GLY 39 - HA3 GLY 339 far 2 78 3 - 5.4-77.5 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 2 assignments used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.3-2.9 3.0=100 H GLY 39 - HA2 GLY 339 far 2 78 3 - 5.0-78.6 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 2 assignments used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-2.9 3.0=100 H GLY 39 - HA2 GLY 339 far 2 99 3 - 5.0-78.6 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 3 assignments used, quality = 0.82: QB ALA 42 + HB2 PRO 38 OK 82 99 88 95 4.1-7.4 1526/2.2=84, 646/3.9=49...(4) QB ALA 102 - HB2 PRO 38 far 0 100 0 - 8.2-33.9 QB ALA 42 - HB2 PRO 338 far 0 99 0 - 9.6-49.1 Violated in 18 structures by 0.56 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 68 - HB2 PRO 38 far 0 97 0 - 9.1-16.3 QD1 LEU 93 - HB2 PRO 38 far 0 76 0 - 9.3-27.9 Violated in 20 structures by 9.44 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 1 out of 14 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 15 87 18 - 4.1-29.1 HA LEU 89 - HB2 PRO 412 far 6 87 8 - 3.8-77.4 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 4.8-29.9 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 5.0-25.5 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.6-76.6 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 5.8-7.6 QD PRO 38 - HB3 PRO 338 far 0 97 0 - 6.5-62.1 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 6.9-8.4 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 7.0-74.9 HA ALA 115 - HB2 PRO 412 far 0 87 0 - 8.7-72.3 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 8.8-74.4 QA GLY 106 - HB2 PRO 112 far 0 76 0 - 9.3-16.8 HA GLN 82 - HB2 PRO 412 far 0 75 0 - 9.7-72.5 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 5 assignments used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 HA ALA 95 - QD PRO 38 far 0 68 0 - 7.2-26.7 HA PRO 38 - QD PRO 338 far 0 100 0 - 8.2-60.9 HA LEU 87 - QD PRO 38 far 0 63 0 - 8.3-21.4 HA CYS 49 - QD PRO 38 far 0 99 0 - 9.3-20.1 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 2 assignments 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) HA ASP 37 - QD PRO 338 far 0 100 0 - 6.6-59.9 Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 3.9-4.0 1475/2.0=95, 4.8/3=39...(10) HA ASP 37 - QG PRO 338 far 2 100 3 - 5.1-60.2 Violated in 20 structures by 0.22 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 8 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 2 98 3 - 3.6-11.7 HA ALA 95 - QG PRO 38 far 0 68 0 - 6.0-25.6 HA PRO 38 - QG PRO 338 far 0 100 0 - 6.6-61.3 HA LEU 87 - HG LEU 68 far 0 61 0 - 6.7-12.3 HA LEU 87 - QG PRO 38 far 0 63 0 - 7.6-20.3 HA CYS 49 - HG LEU 368 far 0 98 0 - 9.2-82.0 HA ALA 95 - HG LEU 68 far 0 66 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 poor 17 90 40 48 1.9-5.7 2485/2.1=34, 166/2.1=13...(5) QD PRO 38 - QG PRO 338 far 0 100 0 - 5.5-43.8 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 12 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLN 64 - HG LEU 68 poor 18 79 23 - 2.8-6.0 HG3 GLU 67 - HG LEU 68 poor 16 97 33 51 2.2-6.7 2451/2.1=13, ~2457=13...(7) QG GLU 54 - QG PRO 38 far 0 100 0 - 5.6-28.4 HG2 PRO 40 - HG LEU 68 far 0 99 0 - 6.2-16.4 HG2 PRO 97 - QG PRO 38 far 0 78 0 - 6.2-31.2 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 6.6-8.2 HB2 PRO 38 - QG PRO 338 far 0 100 0 - 7.7-63.0 QG GLU 54 - HG LEU 368 far 0 99 0 - 7.8-54.5 HG2 PRO 40 - QG PRO 338 far 0 100 0 - 7.9-57.5 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 9.8-22.6 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 10.0-19.7 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 9 assignments used, quality = 0.64: QB ALA 42 + QG PRO 38 OK 64 100 85 75 3.0-5.9 1517/2.2=55, 646/4.8=30 QB ALA 102 - QG PRO 38 far 0 100 0 - 6.6-30.2 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.3-13.3 QB ALA 42 - HG LEU 368 far 0 99 0 - 8.5-41.4 QB ALA 55 - HG LEU 68 far 0 95 0 - 8.9-15.7 QB ALA 55 - QG PRO 38 far 0 97 0 - 9.1-26.4 QB ALA 55 - HG LEU 368 far 0 95 0 - 9.1-46.6 QB ALA 42 - QG PRO 338 far 0 100 0 - 9.3-32.3 Violated in 16 structures by 0.91 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - QG PRO 38 far 2 76 3 - 5.1-11.7 HB2 ARG 44 - HG LEU 68 far 2 74 3 - 5.2-13.1 HB2 ARG 44 - HG LEU 368 far 0 74 0 - 5.6-74.9 HB2 LEU 96 - QG PRO 38 far 0 85 0 - 6.0-29.6 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.0-8.8 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 6.5-10.9 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 9.0-17.0 QB ALA 63 - HG LEU 368 far 0 71 0 - 9.3-45.4 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 0 out of 18 assignments used, quality = 0.00: QB ALA 43 - QG PRO 38 far 17 100 18 - 4.2-8.8 QB ALA 43 - HG LEU 68 far 17 99 18 - 2.9-8.9 QG ARG 66 - HG LEU 68 far 8 79 10 - 4.7-8.0 QG ARG 48 - HG LEU 68 far 2 98 3 - 4.9-11.3 QG ARG 48 - HG LEU 368 far 2 98 3 - 5.1-60.6 QG ARG 48 - QG PRO 38 far 0 99 0 - 5.6-14.8 HG LEU 45 - HG LEU 68 far 0 99 0 - 5.7-15.0 HG LEU 45 - HG LEU 368 far 0 99 0 - 6.1-73.1 QB ALA 95 - QG PRO 38 far 0 100 0 - 6.5-20.5 QB ALA 95 - HG LEU 68 far 0 99 0 - 6.7-11.3 QG ARG 74 - QG PRO 38 far 0 68 0 - 6.8-19.0 HG LEU 45 - QG PRO 38 far 0 100 0 - 7.6-14.1 QG ARG 74 - HG LEU 68 far 0 66 0 - 8.8-14.0 QB ALA 43 - HG LEU 368 far 0 99 0 - 9.4-45.5 QB ALA 95 - HG LEU 368 far 0 99 0 - 9.4-48.4 QB ALA 43 - QG PRO 338 far 0 100 0 - 9.9-31.3 QG ARG 74 - QG PRO 338 far 0 68 0 - 10.0-43.9 Violated in 20 structures by 1.20 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-2.8 1497=100, 3.0/1475=87...(8) HB2 ASP 37 - QD PRO 338 far 2 100 3 - 4.8-58.7 HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.6-20.1 QB TYR 52 - QD PRO 38 far 0 100 0 - 8.3-25.0 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 4 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...(8) HD3 ARG 44 - QD PRO 38 far 2 89 3 - 5.5-14.3 HB3 ASP 37 - QD PRO 338 far 0 93 0 - 6.1-57.5 HB2 CYS 69 - QD PRO 38 far 0 73 0 - 9.8-17.4 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 6 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HB2 PRO 38 - QD PRO 338 far 0 100 0 - 6.7-62.7 QG GLU 54 - QD PRO 38 far 0 100 0 - 7.1-30.1 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.0-9.0 HG2 PRO 97 - QD PRO 38 far 0 78 0 - 8.1-32.8 HG2 PRO 40 - QD PRO 338 far 0 100 0 - 9.7-57.5 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 9 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 - 5.1-10.2 HG3 GLN 101 - QD PRO 38 far 0 99 0 - 5.3-32.8 QG PRO 38 - QD PRO 338 far 0 100 0 - 5.5-43.8 HB3 PRO 97 - QD PRO 38 far 0 97 0 - 6.3-32.4 HB2 GLN 101 - QD PRO 38 far 0 97 0 - 7.4-32.0 QB GLU 99 - QD PRO 38 far 0 100 0 - 7.6-32.8 QB GLU 54 - QD PRO 38 far 0 63 0 - 8.2-30.3 HB2 GLU 41 - QD PRO 338 far 0 99 0 - 8.9-58.5 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.9 3.0=100 H GLY 39 - HA3 GLY 339 far 2 99 3 - 5.4-77.5 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 = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-3.4 640=81, 645/2.0=57...(10) H GLY 39 - QD PRO 338 far 0 100 0 - 7.3-58.9 Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 8 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 poor 17 60 28 - 3.2-12.0 QB PRO 75 - QB PRO 40 far 9 76 13 - 2.3-15.7 HG3 PRO 40 - QB PRO 340 far 5 100 5 - 3.4-52.5 QB GLN 71 - QB PRO 340 far 0 60 0 - 6.2-34.6 QB GLU 67 - QB PRO 40 far 0 97 0 - 6.4-11.7 HB3 GLN 64 - QB PRO 40 far 0 60 0 - 8.7-16.5 QG GLU 90 - QB PRO 40 far 0 63 0 - 8.7-15.6 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 9 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 32 81 75 52 2.5-16.3 1.8/1489=18, 1486=17...(5) HB3 TRP 72 - HG2 PRO 40 poor 9 73 28 47 3.4-19.6 3.9/221=31, ~230=9...(4) HB3 ASP 120 - HG2 PRO 358 far 8 81 10 - 3.1-78.2 QB PRO 40 - HG2 PRO 340 far 2 100 3 - 1.9-53.4 HB3 TRP 72 - HG2 PRO 340 far 2 73 3 - 4.9-70.1 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 5.8-11.2 HA ARG 44 - HG2 PRO 340 far 0 99 0 - 7.2-70.8 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.9-13.6 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 8 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 18 73 25 - 2.3-19.3 QB PRO 40 - HG3 PRO 340 far 5 100 5 - 3.4-52.5 HB3 TRP 72 - HG3 PRO 340 far 2 73 3 - 4.6-69.4 HB3 ASP 120 - HG3 PRO 98 far 1 49 3 - 4.4-24.6 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 6.2-10.2 HB3 ASP 120 - HG3 PRO 398 far 0 49 0 - 6.9-80.4 HA ARG 44 - HG3 PRO 340 far 0 99 0 - 8.5-71.0 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 16 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 40 - HG3 PRO 340 far 2 100 3 - 2.1-72.5 HG2 PRO 58 - HG3 PRO 398 far 2 63 3 - 3.7-81.8 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 4.1-15.3 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 4.3-81.4 HB VAL 119 - HG3 PRO 98 far 0 68 0 - 4.6-21.8 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 4.6-81.9 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 4.8-25.6 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 5.3-61.2 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 5.6-6.9 HB2 PRO 38 - HG3 PRO 98 far 0 67 0 - 7.1-37.7 QG GLU 54 - HG3 PRO 40 far 0 99 0 - 7.3-30.0 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 8.6-10.4 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 9.2-60.4 HG2 PRO 58 - HG3 PRO 98 far 0 63 0 - 9.3-19.1 HB2 PRO 38 - HG3 PRO 340 far 0 100 0 - 9.9-79.5 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 4 assignments used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 40 - HG2 PRO 340 far 2 99 3 - 3.7-73.8 HD3 PRO 126 - HG2 PRO 58 far 0 64 0 - 9.1-23.8 HA VAL 88 - HG2 PRO 358 far 0 95 0 - 9.6-71.9 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 9 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 40 - HG2 PRO 340 far 5 100 5 - 4.2-74.1 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 5.3-82.7 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.9-9.0 HD3 PRO 98 - HG2 PRO 58 far 0 90 0 - 7.4-17.1 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 7.5-25.4 HA ARG 48 - HG2 PRO 340 far 0 90 0 - 8.9-71.0 HD2 PRO 126 - HG2 PRO 58 far 0 61 0 - 9.1-25.1 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 9.4-81.9 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 40 - HG3 PRO 340 far 5 100 5 - 3.5-74.3 HD3 PRO 40 - HG3 PRO 98 far 0 67 0 - 9.0-34.1 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 12 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 2.3-3.0 2.3=100 HD2 PRO 40 - HG3 PRO 340 far 2 100 3 - 2.6-74.4 HD3 PRO 98 - HG3 PRO 398 far 1 57 3 - 4.1-82.9 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 4.6-81.7 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 6.2-15.4 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 8.1-74.2 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 8.5-24.7 HD3 PRO 98 - HG3 PRO 40 far 0 92 0 - 9.6-31.0 HD2 PRO 40 - HG3 PRO 98 far 0 66 0 - 9.7-33.9 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 9.8-49.9 HA GLU 81 - HG3 PRO 40 far 0 89 0 - 10.0-30.6 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 3 assignments 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...(5) HA PRO 40 - HG3 PRO 340 far 0 99 0 - 5.8-72.5 HA HIS 51 - HG3 PRO 40 far 0 76 0 - 8.8-22.7 Violated in 20 structures by 0.25 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 1 out of 5 assignments 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...(6) HA PRO 40 - HG2 PRO 340 far 2 100 3 - 4.2-72.3 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 6.3-13.7 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 6.3-73.7 HA HIS 51 - HG2 PRO 40 far 0 63 0 - 8.7-22.0 Violated in 20 structures by 0.03 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 40 - HD3 PRO 340 far 2 100 3 - 2.5-75.8 HD3 PRO 98 - HD3 PRO 40 far 0 92 0 - 7.4-32.1 HA ARG 48 - HD3 PRO 40 far 0 90 0 - 8.9-16.6 HA GLU 54 - HD3 PRO 40 far 0 85 0 - 9.1-32.2 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 3 assignments used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 40 - HD2 PRO 340 far 2 100 3 - 2.5-75.8 HD3 PRO 40 - HD3 PRO 98 far 0 97 0 - 7.4-32.1 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 6 assignments used, quality = 0.21: HB2 ASP 37 + HD3 PRO 40 OK 21 76 55 50 4.8-8.7 642/641=50 HB3 TRP 72 - HD3 PRO 40 poor 6 99 23 27 4.3-19.5 ~230=13, ~227=11...(4) HB2 ASP 37 - HD3 PRO 340 far 0 76 0 - 6.3-73.9 HB3 TRP 72 - HD3 PRO 340 far 0 99 0 - 6.6-70.6 QB TYR 52 - HD3 PRO 40 far 0 92 0 - 8.4-23.8 HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 8.5-27.1 Violated in 20 structures by 1.82 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 40 - HD3 PRO 340 far 2 100 3 - 3.7-73.8 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 5.5-25.1 QG GLU 54 - HD3 PRO 40 far 0 99 0 - 6.0-30.7 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 6.4-8.4 HB2 PRO 38 - HD3 PRO 340 far 0 100 0 - 8.4-78.2 HG2 PRO 97 - HD3 PRO 40 far 0 95 0 - 8.7-31.4 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 11 assignments used, quality = 0.00: HB3 TRP 72 - HD2 PRO 40 far 12 99 13 - 5.0-20.5 QB TYR 52 - HD3 PRO 398 far 2 87 3 - 4.6-58.3 QB TYR 52 - HD3 PRO 98 far 2 87 3 - 5.6-9.4 HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.8-8.6 HB3 TRP 72 - HD2 PRO 340 far 0 99 0 - 6.9-70.8 HB2 ASP 37 - HD3 PRO 98 far 0 71 0 - 7.0-37.3 HB2 ASP 37 - HD2 PRO 340 far 0 76 0 - 7.7-73.6 QB TYR 52 - HD2 PRO 426 far 0 64 0 - 7.9-47.9 HD3 ARG 78 - HD2 PRO 40 far 0 100 0 - 9.2-28.3 QB TYR 52 - HD2 PRO 40 far 0 92 0 - 9.5-24.0 HD3 ARG 78 - HD2 PRO 340 far 0 100 0 - 10.0-73.7 Violated in 20 structures by 1.34 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 26 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 31 48 85 74 1.9-5.0 4.4=39, 3.3/4083=27...(7) HG2 PRO 97 - HD3 PRO 98 poor 18 97 35 54 4.4-6.0 2.3/3398=17, 2.3/3399=15...(8) QG GLU 54 - HD3 PRO 98 far 15 85 18 - 3.2-15.1 QG GLU 54 - HD3 PRO 398 far 9 85 10 - 3.3-62.4 HG2 PRO 40 - HD2 PRO 340 far 5 95 5 - 4.2-74.1 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 4.9-18.8 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 4.9-81.0 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 5.0-83.2 HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 5.3-82.7 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 5.6-25.7 HB2 PRO 38 - HD3 PRO 98 far 0 90 0 - 5.9-35.7 QG GLU 125 - HD2 PRO 426 far 0 48 0 - 6.3-62.6 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 6.6-21.0 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 6.6-23.4 HB2 PRO 38 - HD2 PRO 340 far 0 95 0 - 7.2-78.1 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.2-8.4 QG GLU 54 - HD2 PRO 40 far 0 90 0 - 7.3-30.9 HG2 PRO 58 - HD3 PRO 98 far 0 80 0 - 7.4-17.1 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 7.4-54.7 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 9.0-58.9 QB GLN 107 - HD2 PRO 426 far 0 58 0 - 9.1-51.2 HG2 PRO 58 - HD2 PRO 126 far 0 58 0 - 9.1-25.1 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 9.5-15.8 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 9.6-20.7 QG GLU 54 - HD2 PRO 426 far 0 63 0 - 9.8-52.1 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 4 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.0-3.8 1506=99, 1.8/1501=75...(11) HA3 GLY 39 - HD3 PRO 340 far 2 100 3 - 3.9-76.7 HA GLU 53 - HD3 PRO 40 far 0 85 0 - 5.4-29.6 HA GLU 76 - HD3 PRO 40 far 0 81 0 - 5.7-23.6 Violated in 8 structures by 0.03 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 6 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) HA2 GLY 39 - HD3 PRO 340 far 2 100 3 - 4.1-76.4 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 5.8-8.7 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 6.1-9.6 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 7.8-16.6 HA LEU 96 - HD3 PRO 40 far 0 100 0 - 9.3-27.5 Violated in 8 structures by 0.03 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 12 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.0-2.8 3.7=65, 1.8/1557=63...(13) HD2 PRO 58 - HD3 PRO 398 far 3 66 5 - 3.5-83.6 HA2 GLY 39 - HD2 PRO 340 far 2 100 3 - 4.7-76.7 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.3-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.0-8.3 HA2 GLY 39 - HD3 PRO 98 far 0 97 0 - 7.2-32.7 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 7.3-78.9 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 7.7-9.5 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 8.3-15.7 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 8.7-16.9 HA LEU 96 - HD2 PRO 426 far 0 76 0 - 9.4-67.1 HD2 PRO 58 - HD2 PRO 126 far 0 46 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 15 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.2-3.1 3.7=82, 1.8/1556=79...(13) HA2 GLY 57 - HD3 PRO 398 far 2 93 3 - 4.7-83.8 HA GLU 53 - HD3 PRO 398 far 2 87 3 - 4.6-80.2 HA GLU 53 - HD3 PRO 98 far 2 87 3 - 4.7-14.2 HA3 GLY 39 - HD2 PRO 340 far 0 99 0 - 5.7-77.0 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 5.9-16.1 HA3 GLY 39 - HD3 PRO 98 far 0 95 0 - 5.9-33.2 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 6.6-24.4 HA GLU 53 - HD2 PRO 40 far 0 92 0 - 7.0-29.3 HA LEU 118 - HD3 PRO 398 far 0 63 0 - 7.7-75.5 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 7.9-16.6 HA ALA 117 - HD3 PRO 98 far 0 71 0 - 8.1-22.3 HA2 GLY 57 - HD3 PRO 98 far 0 93 0 - 8.2-16.8 HA ALA 117 - HD3 PRO 398 far 0 71 0 - 9.0-78.4 HA LEU 86 - HD2 PRO 40 far 0 63 0 - 9.9-22.6 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 5 assignments used, quality = 0.89: H GLU 41 + HD3 PRO 40 OK 89 92 100 96 2.7-3.9 1562/2.3=74, 1560/1.8=70...(4) H GLU 41 - HD3 PRO 340 far 2 92 3 - 4.7-73.4 H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.2-21.5 H LEU 73 - HD3 PRO 340 far 0 93 0 - 9.2-70.0 H ARG 70 - HD3 PRO 40 far 0 90 0 - 9.6-19.4 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 3 assignments used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.7-4.6 641=98, 3.0/1501=85...(13) H GLY 39 - HD3 PRO 340 far 2 99 3 - 6.1-75.9 H CYS 69 - HD3 PRO 40 far 0 100 0 - 9.3-17.2 Violated in 1 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 15 assignments used, quality = 0.90: H GLU 41 + HD2 PRO 40 OK 90 92 100 98 2.6-3.9 1558/1.8=79, 1562/2.3=74...(4) H ARG 124 - HD2 PRO 126 poor 11 48 48 48 3.8-7.5 590/4.8=36, 1337/4.8=18 H ARG 124 - HD3 PRO 398 far 7 68 10 - 4.5-73.4 H GLU 41 - HD2 PRO 340 far 5 92 5 - 6.0-73.7 H GLY 121 - HD3 PRO 398 far 2 91 3 - 5.0-76.5 H GLY 121 - HD2 PRO 126 far 2 68 3 - 6.0-13.4 H ARG 124 - HD2 PRO 426 far 0 48 0 - 6.6-79.3 H VAL 104 - HD2 PRO 126 far 0 68 0 - 6.8-19.3 H VAL 104 - HD3 PRO 398 far 0 91 0 - 6.9-82.3 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.5-22.4 H GLY 121 - HD3 PRO 98 far 0 91 0 - 7.8-23.1 H VAL 104 - HD3 PRO 98 far 0 91 0 - 8.9-10.7 H LEU 73 - HD2 PRO 340 far 0 93 0 - 9.3-70.3 H ARG 124 - HD3 PRO 98 far 0 68 0 - 9.8-20.8 H ARG 70 - HD2 PRO 40 far 0 90 0 - 9.9-19.8 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 8 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.2-5.0 641/1.8=93, 4.8=91...(13) H GLY 39 - HD2 PRO 340 far 2 99 3 - 5.5-76.2 H GLY 39 - HD3 PRO 98 far 2 95 3 - 4.9-34.0 H GLN 105 - HD2 PRO 126 far 2 72 3 - 5.8-21.9 H GLU 60 - HD3 PRO 398 far 0 95 0 - 7.8-81.6 H GLN 105 - HD2 PRO 426 far 0 72 0 - 8.7-69.3 H GLN 105 - HD3 PRO 398 far 0 94 0 - 9.5-81.6 H CYS 69 - HD2 PRO 40 far 0 100 0 - 9.8-17.6 Violated in 5 structures by 0.05 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.97: H GLU 41 + HG3 PRO 40 OK 97 98 100 99 2.4-4.4 3.6/1546=71, 1558/2.3=70...(5) H LEU 73 - HG3 PRO 40 far 6 83 8 - 5.8-21.5 H GLU 41 - HG3 PRO 340 far 2 98 3 - 4.7-74.7 H GLY 121 - HG3 PRO 98 far 2 66 3 - 5.6-23.5 H VAL 104 - HG3 PRO 398 far 0 66 0 - 6.6-82.2 H LEU 73 - HG3 PRO 340 far 0 83 0 - 6.9-68.6 H GLY 121 - HG3 PRO 398 far 0 66 0 - 7.1-78.2 H VAL 104 - HG3 PRO 98 far 0 66 0 - 8.7-11.0 H ARG 70 - HG3 PRO 40 far 0 97 0 - 9.1-19.2 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 5 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 4 58 8 - 5.3-7.5 H GLN 59 - HG3 PRO 398 far 0 47 0 - 6.6-80.9 H GLN 101 - HG3 PRO 398 far 0 58 0 - 7.3-80.4 H ALA 116 - HG3 PRO 98 far 0 66 0 - 8.7-20.9 H LEU 68 - HG3 PRO 40 far 0 100 0 - 8.9-15.6 Violated in 20 structures by 1.99 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HG2 PRO 58 far 0 92 0 - 9.5-11.6 Violated in 20 structures by 6.11 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 12 assignments used, quality = 0.99: H GLU 41 + HG2 PRO 40 OK 98 100 100 98 1.7-4.0 1562/1.8=73, 3.6/1547=66...(5) H GLY 121 + HG2 PRO 58 OK 39 99 58 68 4.2-18.3 1317=27, 597/805=23...(5) H GLY 121 - HG2 PRO 358 far 7 99 8 - 4.3-76.0 H GLU 41 - HG2 PRO 340 far 5 100 5 - 5.8-74.5 H VAL 104 - HG2 PRO 358 far 2 99 3 - 5.9-81.8 H ALA 115 - HG2 PRO 58 far 2 83 3 - 5.3-21.4 H LEU 73 - HG2 PRO 40 far 0 68 0 - 6.1-21.6 H ALA 115 - HG2 PRO 358 far 0 83 0 - 7.0-77.6 H LEU 73 - HG2 PRO 340 far 0 68 0 - 7.2-69.5 H VAL 104 - HG2 PRO 58 far 0 99 0 - 8.0-13.8 H GLY 128 - HG2 PRO 58 far 0 66 0 - 9.4-27.5 H ARG 70 - HG2 PRO 40 far 0 100 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.94: HD1 TRP 72 + QB PRO 40 OK 94 99 95 100 1.7-18.3 221/2.2=94, 51/2.2=91...(11) HD1 TRP 72 - QB PRO 340 far 2 99 3 - 3.8-52.4 HZ PHE 47 - QB PRO 40 far 0 100 0 - 8.3-12.8 H LEU 86 - QB PRO 40 far 0 99 0 - 9.2-19.3 Violated in 3 structures by 0.82 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 2.4-3.6 3.6=100 H GLU 41 - QB PRO 340 far 2 100 3 - 2.8-55.6 H ARG 70 - QB PRO 40 far 0 100 0 - 7.5-15.1 H ARG 70 - QB PRO 340 far 0 100 0 - 9.7-48.6 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 8 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.4-2.9 3.0=100 QE MET 83 - HG3 GLU 41 far 0 78 0 - 6.6-20.8 HB3 ARG 74 - HG3 GLU 41 far 0 100 0 - 7.2-23.4 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 8.5-22.9 HB3 GLU 41 - HG3 GLU 341 far 0 100 0 - 8.6-74.6 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 8.7-12.2 QB ARG 48 - HG3 GLU 341 far 0 95 0 - 8.9-53.1 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 9.4-20.5 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 2 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.0-3.7 4.0=100 HA GLU 41 - HG3 GLU 341 far 0 100 0 - 8.3-72.7 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 3 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.3-4.2 4.0=100 HA GLU 41 - HG2 GLU 341 far 0 100 0 - 9.2-72.4 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 10.0-21.0 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 3 assignments used, quality = 0.97: H ARG 46 + HA ALA 43 OK 95 100 98 97 2.9-4.8 664/1584=64, 127/3.6=47...(8) H ARG 46 + HA ALA 42 OK 51 95 68 79 3.6-6.8 669/1948=36, 126/680=26...(7) H ARG 46 - HA ALA 343 far 0 100 0 - 8.4-77.4 Violated in 1 structures by 0.07 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 10 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.9 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.7-2.9 3.0=100 H ALA 43 + HA ALA 42 OK 78 83 100 94 3.2-3.5 3.6=73, 698/2.1=59...(8) H ALA 42 - HA ALA 43 far 2 100 3 - 4.4-5.4 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.2-9.8 H ALA 43 - HA ALA 343 far 0 90 0 - 8.8-74.0 H ALA 43 - HA ALA 342 far 0 83 0 - 9.0-77.7 H ALA 42 - HA ALA 343 far 0 100 0 - 9.2-73.3 HE21 GLN 71 - HA ALA 342 far 0 90 0 - 9.6-75.7 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.8-14.4 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 3 assignments used, quality = 0.96: H LEU 45 + HA ALA 43 OK 84 87 100 97 3.2-4.7 124/3.6=51, 680=47...(9) H LEU 45 + HA ALA 42 OK 72 79 100 91 3.1-4.2 680=40, 688/1948=36...(9) H LEU 45 - HA ALA 343 far 0 87 0 - 7.9-76.3 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 4 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 64 66 100 98 3.5-4.8 121/3.6=64, 579/2.9=63...(9) H ARG 44 - HA ALA 343 far 0 73 0 - 6.5-75.8 H GLU 53 - HA ALA 43 far 0 100 0 - 8.1-20.9 Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 7 assignments used, quality = 0.87: QD ARG 46 + HA ALA 43 OK 78 84 95 98 2.0-7.0 2.3/1584=76, ~1627=50...(7) QD ARG 46 + HA ALA 42 OK 40 92 58 76 3.5-7.7 694/3.6=39, 1797/2.1=36...(5) HB2 PHE 50 - HA ALA 43 far 2 75 3 - 5.3-13.1 HA LEU 73 - HA ALA 42 far 0 100 0 - 9.2-20.9 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.2-17.4 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 9.3-13.7 QD ARG 46 - HA ALA 343 far 0 84 0 - 9.7-59.3 Violated in 1 structures by 0.12 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 2 out of 5 assignments used, quality = 0.89: QD1 LEU 45 + HA ALA 42 OK 84 94 98 91 1.9-4.7 1948=71, 3.1/1583=25...(7) QD1 LEU 45 + HA ALA 43 OK 34 99 45 76 2.3-6.8 3.1/1875=37, 1948=27...(5) QD1 LEU 45 - HA ALA 342 far 0 94 0 - 9.7-48.6 QD1 LEU 45 - HA ALA 343 far 0 99 0 - 9.9-48.8 Violated in 2 structures by 0.04 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 9 assignments used, quality = 0.24: QD2 LEU 68 + HA ALA 43 OK 24 100 25 96 2.8-9.9 2504/2.1=90, 2505/1584=58 QD2 LEU 87 - HA ALA 43 far 3 60 5 - 5.0-12.4 QD2 LEU 68 - HA ALA 342 far 0 95 0 - 6.4-41.3 HG LEU 65 - HA ALA 43 far 0 99 0 - 6.9-14.1 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 6.9-13.4 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 7.4-15.2 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 9.3-43.7 QD2 LEU 68 - HA ALA 343 far 0 100 0 - 9.6-44.1 Violated in 18 structures by 3.08 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 2 out of 11 assignments used, quality = 0.92: HB2 LEU 45 + HA ALA 43 OK 74 100 88 85 3.9-5.8 1875=62, 665/1576=25...(6) HB2 LEU 45 + HA ALA 42 OK 68 95 100 71 1.9-5.0 3.1/1948=42, 4.0/680=18...(6) QB ARG 48 - HA ALA 343 far 2 78 3 - 3.8-58.1 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.4-11.3 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.6-8.1 QB ARG 48 - HA ALA 342 far 0 71 0 - 7.3-55.0 QE MET 83 - HA ALA 43 far 0 95 0 - 8.4-14.8 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 9.5-14.4 QE MET 83 - HA ALA 42 far 0 87 0 - 9.6-18.1 HB2 LEU 45 - HA ALA 343 far 0 100 0 - 9.8-77.2 Violated in 5 structures by 0.03 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.83: QB ARG 46 + HA ALA 43 OK 83 99 95 88 1.9-6.2 1627/2.1=50, 2.3/1580=30...(7) QB ARG 46 - HA ALA 42 far 12 93 13 - 4.3-8.4 QB ARG 46 - HA ALA 343 far 0 99 0 - 8.7-57.8 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 8.9-14.3 HB2 ARG 74 - HA ALA 43 far 0 97 0 - 9.7-18.4 Violated in 6 structures by 0.20 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 12 assignments used, quality = 0.22: HG2 GLU 41 + HA ALA 42 OK 22 66 75 44 4.7-6.7 ~701=44 HG2 PRO 40 - HA ALA 43 far 2 71 3 - 5.9-9.2 HG2 PRO 40 - HA ALA 42 far 2 63 3 - 5.8-8.9 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 6.6-9.6 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 6.8-10.8 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 7.3-11.9 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 7.6-14.8 HB2 GLN 64 - HA ALA 342 far 0 92 0 - 8.0-68.2 HG2 GLU 41 - HA ALA 343 far 0 73 0 - 8.1-69.9 HG2 PRO 40 - HA ALA 343 far 0 71 0 - 9.1-72.2 HG2 GLU 41 - HA ALA 342 far 0 66 0 - 9.4-73.5 HG2 PRO 40 - HA ALA 342 far 0 63 0 - 9.9-76.3 Violated in 19 structures by 1.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.96: QQG VAL 104 + HA ALA 102 OK 96 100 100 96 2.3-5.7 3.5/513=60, 4.5/1587=53...(9) QQG VAL 104 - HA ALA 402 far 7 100 8 - 2.5-33.6 QD1 ILE 100 - HA ALA 402 far 7 99 8 - 1.6-50.3 QG2 ILE 100 - HA ALA 402 far 3 65 5 - 2.4-50.9 QD1 LEU 122 - HA ALA 402 far 2 100 3 - 4.8-47.4 QD2 LEU 122 - HA ALA 102 far 2 100 3 - 5.6-12.1 QD1 ILE 100 - HA ALA 102 far 2 99 3 - 4.5-8.6 QG2 ILE 100 - HA ALA 102 far 2 65 3 - 5.7-7.4 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 5.8-45.8 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.1-10.8 Violated in 14 structures by 0.63 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 13 assignments used, quality = 0.87: QB GLN 105 + HA ALA 102 OK 87 99 93 94 2.0-5.8 1216/513=47, 2.1/1588=36...(10) HB3 PRO 58 - HA ALA 402 far 2 93 3 - 4.4-80.7 QG PRO 126 - HA ALA 102 far 2 81 3 - 2.9-22.5 QB GLN 59 - HA ALA 402 far 2 81 3 - 4.9-61.6 HG3 PRO 97 - HA ALA 402 far 0 97 0 - 5.1-82.5 QB GLN 105 - HA ALA 402 far 0 99 0 - 6.1-60.9 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 7.8-10.2 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.2-10.2 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 8.6-12.6 HG2 PRO 109 - HA ALA 402 far 0 89 0 - 9.5-78.3 QB GLU 114 - HA ALA 102 far 0 71 0 - 9.7-16.8 HG3 PRO 98 - HA ALA 402 far 0 95 0 - 9.7-81.8 QB GLU 114 - HA ALA 402 far 0 71 0 - 10.0-59.2 Violated in 5 structures by 0.32 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 2 out of 11 assignments used, quality = 0.82: QG GLN 105 + HA ALA 102 OK 74 76 98 100 1.8-4.6 2.1/1587=86, 1215/513=56...(10) HG2 GLN 101 + HA ALA 102 OK 32 100 33 98 3.6-6.7 ~4091=45, 3596/1586=45...(12) HB2 PRO 58 - HA ALA 402 far 2 90 3 - 2.8-80.5 HG2 GLN 101 - HA ALA 402 far 0 100 0 - 5.7-80.0 QG GLN 105 - HA ALA 402 far 0 76 0 - 5.9-58.9 HG2 GLU 85 - HA ALA 102 far 0 95 0 - 6.0-20.7 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 6.5-8.8 HG3 GLU 60 - HA ALA 402 far 0 76 0 - 7.7-79.5 HB2 PRO 98 - HA ALA 402 far 0 78 0 - 8.4-82.2 HG2 GLU 60 - HA ALA 402 far 0 60 0 - 8.9-78.5 HB2 PRO 58 - HA ALA 102 far 0 90 0 - 9.9-16.3 Violated in 6 structures by 0.05 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 2 assignments used, quality = 0.00: HD2 PRO 109 - HA ALA 102 far 0 73 0 - 8.2-11.8 HD2 PRO 109 - HA ALA 402 far 0 73 0 - 8.7-78.6 Violated in 20 structures by 6.36 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.87: HE21 GLN 105 + HA ALA 102 OK 87 99 88 100 2.0-7.1 496=99, 1.7/497=75...(10) HE21 GLN 105 - HA ALA 402 far 0 99 0 - 7.2-77.5 QE PHE 50 - HA ALA 402 far 0 65 0 - 8.6-54.9 Violated in 4 structures by 0.22 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.0-3.5 3.6=100 H ARG 103 - HA ALA 402 far 7 93 8 - 3.9-80.6 H ILE 100 - HA ALA 402 far 5 98 5 - 4.7-81.9 H ILE 100 - HA ALA 102 far 0 98 0 - 5.8-7.3 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 4 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.3-2.9 3.0=100 H GLY 106 + HA ALA 102 OK 30 92 40 81 4.0-7.0 4.0/1587=45, 522=34...(4) H ALA 102 - HA ALA 402 far 0 100 0 - 5.4-82.1 H GLY 106 - HA ALA 402 far 0 92 0 - 6.6-80.6 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 2.9-4.7 513=98, 1216/1587=77...(9) H GLN 105 - HA ALA 402 far 0 100 0 - 6.0-81.0 H GLU 60 - HA ALA 402 far 0 100 0 - 7.2-80.8 Violated in 4 structures by 0.06 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.1-5.3 8215/8145=78, 888/882=75...(22) QD2 LEU 62 - QB ALA 361 far 2 100 3 - 5.1-26.4 QD1 LEU 73 - QB ALA 61 far 0 100 0 - 8.9-11.1 Violated in 3 structures by 0.10 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.84: QD1 LEU 62 + QB ALA 61 OK 84 87 98 100 2.2-5.2 2.1/1595=74, 889/882=71...(13) QD1 LEU 62 - QB ALA 361 far 2 87 3 - 4.7-24.4 Violated in 2 structures by 0.06 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 2.5-5.8 2.1/1598=91, 281/277=68...(14) QD2 LEU 65 - QB ALA 361 far 0 96 0 - 7.8-22.9 Violated in 3 structures by 0.14 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.99: QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 1.9-4.8 2.1/1597=51, 284/277=50...(16) QD2 LEU 45 - QB ALA 361 far 0 78 0 - 5.6-15.8 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 6.1-9.6 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 6.1-24.0 QD1 LEU 65 - QB ALA 361 far 0 100 0 - 6.2-24.6 QD2 LEU 89 - QB ALA 61 far 0 93 0 - 6.2-10.9 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 7.4-13.9 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 8.6-11.9 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 9.9-21.1 Violated in 9 structures by 0.16 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.77: HG LEU 65 + QB ALA 61 OK 55 83 68 99 3.0-6.1 2.1/1598=81, 2.1/1597=63...(9) QG2 VAL 119 + QB ALA 61 OK 50 93 55 97 4.4-11.7 8189/233=63, 250/244=52...(8) QG2 VAL 119 - QB ALA 361 far 5 93 5 - 4.9-21.7 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.0-8.9 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.0-10.4 HG LEU 65 - QB ALA 361 far 0 83 0 - 8.6-48.0 Violated in 11 structures by 0.40 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 2 out of 6 assignments used, quality = 0.95: QG2 THR 56 + QB ALA 61 OK 92 93 100 99 1.6-4.2 1768=68, 894/2.9=50...(14) HB3 LEU 62 + QB ALA 61 OK 28 89 35 90 3.7-5.3 4.0/882=45, 3.1/1596=38...(9) QG2 THR 56 - QB ALA 361 far 2 93 3 - 1.4-27.9 HB3 LEU 62 - QB ALA 361 far 2 89 3 - 4.4-51.1 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 5.5-8.9 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 9.4-48.2 Violated in 3 structures by 0.02 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 55 - QB ALA 361 far 7 97 8 - 3.5-28.4 QB ALA 102 - QB ALA 361 far 4 76 5 - 3.9-21.9 QB ALA 55 - QB ALA 61 far 2 97 3 - 2.9-7.5 QB ALA 115 - QB ALA 61 far 0 87 0 - 5.7-15.6 QB ALA 115 - QB ALA 361 far 0 87 0 - 6.2-22.4 QB ALA 42 - QB ALA 61 far 0 83 0 - 8.8-16.2 QB ALA 102 - QB ALA 61 far 0 76 0 - 9.9-12.7 Violated in 20 structures by 2.16 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 1.9-5.8 2.1/1665=98, 3.9/233=78...(11) QB TYR 52 - QB ALA 361 far 2 68 3 - 4.3-36.1 QB PRO 40 - QB ALA 61 far 0 78 0 - 7.6-15.9 Violated in 1 structures by 0.05 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 3 out of 19 assignments used, quality = 0.98: HD3 PRO 58 + QB ALA 61 OK 84 95 93 96 4.5-6.2 3.6/1605=69...(8) HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.6-3.8 2.9/882=84, 4.0/1596=49...(15) HD2 PRO 97 + QB ALA 61 OK 32 90 43 84 4.4-8.8 3426/1665=46...(9) HA GLU 54 - QB ALA 61 poor 20 60 48 69 5.0-7.5 2183/233=42, 2184/244=34...(6) HA GLU 113 - QB ALA 361 far 2 100 3 - 5.5-49.8 HD3 PRO 58 - QB ALA 361 far 2 95 3 - 5.6-48.8 HA GLU 54 - QB ALA 361 far 2 60 3 - 4.2-51.2 HA GLU 113 - QB ALA 61 far 0 100 0 - 5.8-19.2 HA3 GLY 94 - QB ALA 361 far 0 93 0 - 6.2-49.8 HA LEU 62 - QB ALA 361 far 0 81 0 - 6.2-51.2 HA ARG 66 - QB ALA 61 far 0 100 0 - 6.8-9.8 HA2 GLY 110 - QB ALA 61 far 0 89 0 - 6.8-24.8 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 7.2-50.3 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 7.5-10.7 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.8-22.3 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 8.3-49.2 HA VAL 104 - QB ALA 61 far 0 100 0 - 8.7-15.6 HA VAL 104 - QB ALA 361 far 0 100 0 - 9.0-47.1 HA ARG 66 - QB ALA 361 far 0 100 0 - 9.8-47.2 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 18 assignments used, quality = 0.96: HA GLN 59 + QB ALA 61 OK 90 96 95 99 3.3-6.0 877/882=75, 3.6/1671=62...(10) HA PHE 92 + QB ALA 61 OK 62 71 90 97 2.9-6.1 3230/1598=47, 84/266=44...(11) HA PRO 112 - QB ALA 61 far 5 96 5 - 5.8-19.7 HA GLN 59 - QB ALA 361 far 2 96 3 - 4.3-49.1 HA PRO 112 - QB ALA 361 far 0 96 0 - 6.1-49.6 HA GLN 91 - QB ALA 61 far 0 100 0 - 6.6-9.8 HA GLN 91 - QB ALA 361 far 0 100 0 - 7.1-47.2 HA GLN 105 - QB ALA 361 far 0 99 0 - 7.7-49.2 QA GLY 121 - QB ALA 61 far 0 98 0 - 7.7-16.0 HA PHE 92 - QB ALA 361 far 0 71 0 - 7.7-50.8 QA GLY 121 - QB ALA 361 far 0 98 0 - 7.8-25.1 QA GLY 106 - QB ALA 361 far 0 90 0 - 7.8-29.7 QA GLY 127 - QB ALA 61 far 0 100 0 - 8.9-21.0 HA ARG 46 - QB ALA 61 far 0 95 0 - 8.9-13.7 HB3 SER 111 - QB ALA 61 far 0 68 0 - 9.1-22.9 HB3 SER 111 - QB ALA 361 far 0 68 0 - 9.4-50.5 QA GLY 106 - QB ALA 61 far 0 90 0 - 9.5-17.8 QA GLY 127 - QB ALA 361 far 0 100 0 - 9.9-22.1 Violated in 10 structures by 0.16 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 58 + QB ALA 61 OK 93 100 98 95 1.8-3.6 46/233=52, 42/244=43...(9) HA PRO 58 - QB ALA 361 far 0 100 0 - 4.9-50.7 Violated in 1 structures by 0.01 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 10 assignments used, quality = 0.55: HG3 GLU 60 + QB ALA 61 OK 55 63 98 91 3.2-5.5 5.1/1671=36, ~2252=30...(9) HB VAL 88 - QB ALA 61 far 2 100 3 - 5.1-8.8 QG GLU 99 - QB ALA 361 far 2 96 3 - 4.7-30.2 HG3 GLU 60 - QB ALA 361 far 2 63 3 - 4.4-54.0 QG GLU 99 - QB ALA 61 far 0 96 0 - 6.9-13.5 QB GLN 107 - QB ALA 61 far 0 65 0 - 7.7-17.6 QG GLU 125 - QB ALA 361 far 0 78 0 - 7.8-24.6 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 7.9-11.9 QG GLU 125 - QB ALA 61 far 0 78 0 - 9.6-18.7 HB VAL 88 - QB ALA 361 far 0 100 0 - 10.0-50.6 Violated in 15 structures by 0.40 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 3 out of 16 assignments used, quality = 0.81: QG GLU 53 + QB ALA 61 OK 55 96 70 82 3.4-7.2 2088/244=36...(7) HB2 GLU 60 + QB ALA 61 OK 45 92 53 94 3.6-5.5 2249/2.9=48, 3.0/1606=46...(9) HB3 GLN 64 + QB ALA 61 OK 23 100 25 90 2.5-6.9 ~2330=36, 265/266=31...(10) QG GLU 53 - QB ALA 361 far 5 96 5 - 2.6-37.6 HB2 GLU 60 - QB ALA 361 far 2 92 3 - 5.0-51.6 QG GLU 90 - QB ALA 361 far 0 100 0 - 6.2-28.7 QB GLU 67 - QB ALA 61 far 0 85 0 - 6.5-9.6 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.5-10.1 HB3 GLN 64 - QB ALA 361 far 0 100 0 - 7.7-50.3 QB GLU 67 - QB ALA 361 far 0 85 0 - 8.7-31.5 QB GLU 114 - QB ALA 61 far 0 65 0 - 8.7-19.2 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 9.0-17.8 QG GLU 90 - QB ALA 61 far 0 100 0 - 9.0-12.2 QB GLU 114 - QB ALA 361 far 0 65 0 - 9.2-29.9 HB2 LEU 118 - QB ALA 361 far 0 83 0 - 9.2-41.8 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.6-13.8 Violated in 18 structures by 0.28 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 61 poor 15 65 23 - 5.1-6.7 HG3 GLU 113 - QB ALA 361 far 2 100 3 - 5.4-51.4 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 6.3-22.0 HG3 PRO 58 - QB ALA 361 far 0 65 0 - 6.9-47.5 Violated in 20 structures by 1.57 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.75: QD1 LEU 96 + QG2 ILE 100 OK 75 100 75 99 1.5-5.4 2.1/3465=54, 3463/2.1=28...(38) QD1 LEU 96 - QG2 ILE 400 far 5 100 5 - 1.6-24.0 Violated in 8 structures by 0.76 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.38: QG1 VAL 119 + QG2 ILE 100 OK 38 63 80 76 1.6-8.3 3951/1609=28...(14) QG1 VAL 119 - QG2 ILE 400 far 2 63 3 - 3.8-24.2 QG2 VAL 88 - QG2 ILE 100 far 0 97 0 - 4.9-14.4 Violated in 9 structures by 0.98 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 9 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.1-3.2 3.2=100 HB2 LEU 96 + QG2 ILE 100 OK 48 65 75 98 1.6-5.8 3.1/1609=52, 3.1/3465=47...(25) HG12 ILE 100 - QG2 ILE 400 far 17 99 18 - 3.9-51.5 HB3 LEU 122 - QG2 ILE 100 far 15 100 15 - 3.6-11.5 HB3 LEU 122 - QG2 ILE 400 far 5 100 5 - 3.5-44.0 HB2 LEU 96 - QG2 ILE 400 far 3 65 5 - 3.6-49.1 QG ARG 66 - QG2 ILE 100 far 0 83 0 - 7.8-16.9 QB ALA 63 - QG2 ILE 100 far 0 78 0 - 8.1-14.5 QG ARG 74 - QG2 ILE 100 far 0 92 0 - 9.3-24.6 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 4 out of 16 assignments used, quality = 0.79: HB3 PRO 97 + QG2 ILE 100 OK 35 100 35 100 3.2-6.5 2.3/3385=32, ~3393=32...(34) QB GLU 99 + QG2 ILE 100 OK 35 92 40 94 2.3-5.7 2.1/1613=44, 3453/4.0=31...(15) HB2 GLN 101 + QG2 ILE 100 OK 34 68 53 95 2.8-6.0 4.0/1677=35...(21) HG3 GLN 101 + QG2 ILE 100 OK 26 78 35 95 3.2-7.1 4.7/1677=29...(24) QB GLU 54 - QG2 ILE 100 far 17 95 18 - 2.9-10.1 QB GLU 99 - QG2 ILE 400 poor 11 92 30 38 1.7-31.7 2.1/1613=11, ~3457=6...(11) HG3 GLN 101 - QG2 ILE 400 far 8 78 10 - 2.1-50.8 QB GLU 54 - QG2 ILE 400 far 7 95 8 - 2.9-36.5 HB3 PRO 97 - QG2 ILE 400 poor 7 100 23 29 2.1-51.9 ~3458=4, ~3393=3...(14) HB2 GLN 101 - QG2 ILE 400 far 5 68 8 - 2.4-48.8 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 7.3-14.8 QG PRO 38 - QG2 ILE 100 far 0 92 0 - 7.4-26.8 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 7.5-13.4 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 8.0-42.5 HB2 GLU 113 - QG2 ILE 100 far 0 93 0 - 8.2-16.9 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 9.4-51.5 Violated in 11 structures by 0.35 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.89: QG GLU 99 + QG2 ILE 100 OK 86 96 93 98 1.5-5.1 3477/3.2=46, 3475/3.2=40...(14) QG GLU 99 + QG2 ILE 400 OK 21 96 45 49 1.9-32.9 3457/2.1=11, 3477/3.2=9...(12) HB VAL 88 - QG2 ILE 100 far 15 100 15 - 4.5-16.2 QB GLN 107 - QG2 ILE 100 poor 15 65 23 - 4.5-11.7 HG3 GLU 60 - QG2 ILE 100 far 2 63 3 - 5.5-13.9 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 7.1-13.2 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.2-17.9 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 7.9-27.0 HB2 LEU 87 - QG2 ILE 100 far 0 100 0 - 8.9-18.2 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 9.0-50.2 Violated in 11 structures by 0.37 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 8 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 1.5-4.5 3378/2.1=63, 2728/3.0=56...(39) QD ARG 103 + QG2 ILE 100 OK 48 100 50 96 3.1-6.8 3551/3.2=37...(23) HD3 PRO 97 - QG2 ILE 400 poor 9 100 25 36 2.1-50.5 2.3/3385=4, ~3458=4...(18) QD ARG 103 - QG2 ILE 400 far 7 100 8 - 3.7-29.9 QD ARG 124 - QG2 ILE 100 far 2 87 3 - 2.3-13.6 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 6.8-23.5 HB2 PHE 50 - QG2 ILE 100 far 0 83 0 - 9.2-13.6 HB2 PHE 50 - QG2 ILE 400 far 0 83 0 - 9.8-42.1 Violated in 2 structures by 0.07 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): 2 out of 15 assignments used, quality = 0.89: HD2 PRO 97 + QG2 ILE 100 OK 75 81 93 100 1.7-5.8 1751/3465=62...(40) HA VAL 104 + QG2 ILE 100 OK 58 100 60 96 3.1-9.0 3480/3.2=49, 3.0/1676=48...(17) HD3 PRO 58 - QG2 ILE 100 poor 20 87 23 - 3.8-12.0 HD2 PRO 97 - QG2 ILE 400 poor 18 81 23 - 1.8-50.3 HD3 PRO 58 - QG2 ILE 400 far 2 87 3 - 4.9-51.5 HA VAL 104 - QG2 ILE 400 far 0 100 0 - 6.1-50.1 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 6.1-11.1 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 6.2-15.1 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 6.4-14.7 HA3 GLY 94 - QG2 ILE 400 far 0 98 0 - 6.5-44.8 HD3 PRO 112 - QG2 ILE 100 far 0 98 0 - 7.1-16.8 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 8.0-15.3 HA ARG 66 - QG2 ILE 100 far 0 100 0 - 8.6-18.8 HA2 GLY 110 - QG2 ILE 100 far 0 78 0 - 9.2-17.6 HA LYS 80 - QG2 ILE 100 far 0 99 0 - 9.5-22.3 Violated in 1 structures by 0.06 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 1.9-3.1 3.2=97, 2732/3.0=44...(30) HA ILE 100 - QG2 ILE 400 far 12 97 13 - 3.0-49.7 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 5.5-11.6 HA PHE 92 - QG2 ILE 400 far 0 60 0 - 7.4-45.7 HB3 SER 111 - QG2 ILE 100 far 0 63 0 - 8.2-17.5 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 8.5-14.0 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 4 assignments used, quality = 0.87: QD2 LEU 62 + QB ALA 116 OK 87 99 88 100 2.2-14.8 2.1/1619=75, 8208=65...(30) QD2 LEU 62 - QB ALA 416 far 12 99 13 - 3.4-22.1 QD1 LEU 73 - QB ALA 116 far 0 100 0 - 9.0-22.0 QD1 LEU 73 - QB ALA 416 far 0 100 0 - 9.9-15.7 Violated in 16 structures by 1.48 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.84: QD1 LEU 62 + QB ALA 116 OK 84 99 85 100 1.5-15.5 8301=91, 2.1/1618=54...(36) QD1 LEU 62 - QB ALA 416 far 15 99 15 - 1.5-23.9 Violated in 3 structures by 1.16 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 3 out of 22 assignments used, quality = 0.92: HB3 PRO 58 + QB ALA 116 OK 80 100 80 100 1.5-16.8 2138=67, 8252/2.1=52...(23) QB GLN 59 + QB ALA 116 OK 44 57 80 95 1.8-17.5 2.5/1622=50, 2.5/2206=35...(12) HB2 PRO 112 + QB ALA 116 OK 29 87 48 71 3.8-5.7 3752/1618=30...(6) HB3 PRO 58 - QB ALA 416 poor 20 100 20 - 1.6-50.5 QB GLN 59 - QB ALA 416 far 10 57 18 - 1.9-34.3 HG2 PRO 109 - QB ALA 416 far 2 68 3 - 4.1-48.1 QB GLN 105 - QB ALA 416 far 0 92 0 - 5.4-33.2 QB GLN 105 - QB ALA 116 far 0 92 0 - 5.5-13.6 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 5.8-48.2 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 5.9-7.8 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 5.9-46.0 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 6.0-13.5 HG3 PRO 98 - QB ALA 116 far 0 78 0 - 6.3-17.9 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 6.9-14.2 HG3 GLN 101 - QB ALA 416 far 0 65 0 - 7.1-50.2 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 7.9-49.8 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 8.0-13.8 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 8.6-50.9 QG PRO 126 - QB ALA 116 far 0 96 0 - 8.8-16.3 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 9.5-16.3 QB PRO 75 - QB ALA 116 far 0 98 0 - 9.6-25.9 QB PRO 75 - QB ALA 416 far 0 98 0 - 9.6-24.1 Violated in 4 structures by 0.35 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 2 out of 17 assignments used, quality = 0.80: HG2 PRO 58 + QB ALA 116 OK 70 89 80 99 1.8-15.3 2.3/2138=59, 2.3/2132=49...(18) HB VAL 119 + QB ALA 116 OK 34 68 53 94 3.7-6.6 3960/2.1=44...(14) HG2 PRO 58 - QB ALA 416 far 16 89 18 - 2.2-50.2 HG3 GLU 113 - QB ALA 116 far 4 83 5 - 4.8-6.7 HB2 LEU 89 - QB ALA 116 far 2 78 3 - 3.7-21.4 HB VAL 119 - QB ALA 416 far 2 68 3 - 3.4-48.6 HG3 GLU 114 - QB ALA 416 far 2 68 3 - 4.1-47.0 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.7-6.6 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 7.1-24.1 HG3 GLU 113 - QB ALA 416 far 0 83 0 - 7.5-46.1 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 7.6-42.8 QG GLU 54 - QB ALA 416 far 0 83 0 - 7.7-34.5 HG3 GLU 85 - QB ALA 416 far 0 92 0 - 7.9-40.4 QG GLU 54 - QB ALA 116 far 0 83 0 - 8.3-13.1 HG3 GLU 81 - QB ALA 416 far 0 73 0 - 8.4-43.8 HG3 GLU 81 - QB ALA 116 far 0 73 0 - 8.9-27.4 HG3 GLU 67 - QB ALA 116 far 0 97 0 - 9.6-25.4 Violated in 8 structures by 0.18 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 12 assignments used, quality = 0.54: HG3 GLN 59 + QB ALA 116 OK 54 71 78 98 1.9-17.9 2.5/8137=55, 1.8/2206=50...(8) HG3 GLN 59 - QB ALA 416 poor 14 71 20 - 2.6-51.4 QG GLN 105 - QB ALA 116 far 2 73 3 - 3.9-14.0 QG GLN 105 - QB ALA 416 far 2 73 3 - 4.9-31.6 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 5.5-18.8 QG GLN 107 - QB ALA 116 far 0 93 0 - 5.9-10.9 HG2 GLU 60 - QB ALA 416 far 0 87 0 - 6.8-49.3 HG2 GLU 81 - QB ALA 416 far 0 99 0 - 7.1-44.8 QG GLN 107 - QB ALA 416 far 0 93 0 - 7.2-32.4 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 8.0-28.3 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 8.4-51.2 HB2 PRO 98 - QB ALA 116 far 0 71 0 - 8.4-17.4 Violated in 15 structures by 1.81 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 2 out of 25 assignments used, quality = 0.95: HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.3-3.7 3842=70, 3837/1619=35...(16) HD3 PRO 58 + QB ALA 116 OK 49 100 50 97 3.9-15.3 3.0/2138=42, 2.3/1621=37...(18) HD3 PRO 58 - QB ALA 416 far 12 100 13 - 3.8-51.3 HA2 GLY 110 - QB ALA 416 far 2 99 3 - 2.5-45.4 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 5.8-43.7 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 6.0-12.0 HA3 GLY 94 - QB ALA 416 far 0 71 0 - 6.3-44.2 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.3-11.7 HA ARG 48 - QB ALA 416 far 0 81 0 - 6.4-39.3 HA GLU 113 - QB ALA 416 far 0 92 0 - 6.4-48.5 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.5-7.8 QA GLY 128 - QB ALA 116 far 0 71 0 - 6.7-18.8 HA ARG 66 - QB ALA 116 far 0 95 0 - 6.8-23.5 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 7.1-49.8 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 7.2-50.9 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 7.4-9.8 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.6-13.9 HA GLU 54 - QB ALA 416 far 0 87 0 - 7.6-51.8 HD3 PRO 98 - QB ALA 116 far 0 78 0 - 7.6-16.5 HA VAL 104 - QB ALA 416 far 0 90 0 - 7.8-49.9 HA GLU 81 - QB ALA 116 far 0 83 0 - 8.2-25.5 HA ARG 66 - QB ALA 416 far 0 95 0 - 8.9-41.8 HA GLU 81 - QB ALA 416 far 0 83 0 - 9.0-43.0 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 9.0-15.5 HD2 PRO 126 - QB ALA 116 far 0 98 0 - 9.7-17.0 Violated in 2 structures by 0.05 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 11 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.6-3.9 3.0/1294=75, 2075=57...(10) HA2 GLY 57 - QB ALA 416 far 6 81 8 - 4.9-52.6 HA2 GLY 57 - QB ALA 116 far 4 81 5 - 5.3-15.3 HA GLU 60 - QB ALA 116 far 2 99 3 - 5.2-20.2 HA ALA 117 - QB ALA 416 far 2 96 3 - 5.3-46.7 HA THR 56 - QB ALA 116 far 2 73 3 - 5.1-16.5 HA GLU 60 - QB ALA 416 far 0 99 0 - 5.5-49.8 HA GLU 53 - QB ALA 416 far 0 100 0 - 6.9-49.4 HA THR 56 - QB ALA 416 far 0 73 0 - 7.9-52.3 HA GLU 53 - QB ALA 116 far 0 100 0 - 8.1-15.1 HA GLU 67 - QB ALA 116 far 0 89 0 - 9.1-26.1 Violated in 1 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.80: HA PRO 58 + QB ALA 116 OK 80 100 80 100 3.3-16.0 2.3/2138=89, 2.3/2132=81...(15) HA PRO 58 - QB ALA 416 poor 20 100 20 - 1.9-49.6 HA ARG 78 - QB ALA 116 far 0 71 0 - 8.7-33.2 HA GLU 125 - QB ALA 116 far 0 87 0 - 9.4-16.6 Violated in 4 structures by 1.38 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 5 assignments used, quality = 0.00: QB ARG 66 - QB ALA 43 far 0 100 0 - 6.0-10.6 QB ALA 61 - QB ALA 43 far 0 65 0 - 6.8-13.1 HG2 GLN 91 - QB ALA 43 far 0 63 0 - 7.1-11.1 HB2 LYS 80 - QB ALA 43 far 0 99 0 - 9.5-17.3 HG LEU 96 - QB ALA 43 far 0 99 0 - 9.9-19.7 Violated in 20 structures by 4.07 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.67: QB ARG 46 + QB ALA 43 OK 67 73 95 96 2.9-5.9 1584/2.1=58...(8) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.1-15.3 QB ARG 46 - QB ALA 343 far 0 73 0 - 6.7-31.6 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 7.4-12.0 HB2 GLU 53 - QB ALA 43 far 0 71 0 - 8.2-19.2 Violated in 12 structures by 0.40 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.35: QB GLN 71 + QB ALA 43 OK 35 97 93 39 2.3-7.7 2341/1652=39 HG3 PRO 40 - QB ALA 43 far 2 85 3 - 3.9-6.6 QB GLU 67 - QB ALA 43 far 0 99 0 - 5.0-9.6 QG GLU 53 - QB ALA 43 far 0 76 0 - 5.7-16.0 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 6.5-13.2 HG3 PRO 40 - QB ALA 343 far 0 85 0 - 6.8-42.3 QB GLN 71 - QB ALA 343 far 0 97 0 - 7.3-28.7 HG3 MET 83 - QB ALA 43 far 0 83 0 - 8.1-17.5 QG GLU 90 - QB ALA 43 far 0 97 0 - 8.6-14.1 Violated in 8 structures by 0.57 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 8 assignments used, quality = 1.00: HA ARG 44 + QB ALA 43 OK 89 93 100 96 3.6-3.9 3.0/716=58, 4.9=39...(17) QB PRO 40 + QB ALA 43 OK 88 97 100 92 3.1-4.2 2.2/1631=69, 1567/223=33...(11) HB3 TRP 72 + QB ALA 43 OK 83 90 93 99 1.8-10.4 3.0/1632=60, 2633=56...(14) HA ARG 44 - QB ALA 343 far 2 93 3 - 4.0-45.6 HB3 TRP 72 - QB ALA 343 far 0 90 0 - 5.0-45.7 QB PRO 40 - QB ALA 343 far 0 97 0 - 5.2-28.1 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 7.9-13.6 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 8.7-18.3 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.76: HB2 TRP 72 + QB ALA 43 OK 62 65 95 100 1.8-10.8 3.0/1632=76, 1.8/2633=75...(11) HB2 PHE 47 + QB ALA 43 OK 36 81 68 66 3.4-8.0 1976/2633=31...(5) HB2 TRP 72 - QB ALA 343 far 0 65 0 - 5.9-44.5 HB2 PHE 47 - QB ALA 343 far 0 81 0 - 7.1-44.9 Violated in 1 structures by 0.07 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.72: HA PRO 40 + QB ALA 43 OK 72 96 98 77 2.1-4.4 51/223=45, 740/2.9=40...(5) HA HIS 51 - QB ALA 43 far 2 85 3 - 3.6-13.8 HA PRO 40 - QB ALA 343 far 0 96 0 - 6.9-43.5 Violated in 4 structures by 0.09 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.76: HA TRP 72 + QB ALA 43 OK 76 93 88 93 1.9-11.7 50/223=47, 3.0/1652=42...(9) HA TRP 72 - QB ALA 343 far 0 93 0 - 6.7-44.8 Violated in 16 structures by 1.18 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.42: QD2 LEU 68 + QB ALA 43 OK 42 100 43 98 2.5-7.8 2504=87, 2505/1627=62...(4) HG LEU 65 - QB ALA 43 far 0 99 0 - 6.4-11.5 QD2 LEU 68 - QB ALA 343 far 0 100 0 - 8.7-20.2 Violated in 18 structures by 2.17 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 2 out of 5 assignments used, quality = 0.96: QD1 LEU 73 + QE MET 83 OK 94 100 95 99 1.8-4.3 2.1/2937=48, 2.1/8122=41...(29) ?HB3 LEU 73 + QE MET 83 OK 23 39 90 65 1.7-5.2 1777/2937=15...(16) HB3 ARG 44 - QE MET 83 far 0 92 0 - 6.2-14.0 QD2 LEU 62 - QE MET 83 far 0 99 0 - 7.6-10.8 HB3 ARG 44 - QE MET 383 far 0 92 0 - 7.6-44.6 Violated in 6 structures by 0.20 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 3 out of 6 assignments used, quality = 0.92: QD1 LEU 84 + QE MET 83 OK 79 100 83 95 1.6-4.4 2994=38, 8316/1640=26...(24) ?HB3 LEU 73 + QE MET 83 OK 50 95 80 65 1.7-5.2 2695/1643=13...(16) QD1 LEU 87 + QE MET 83 OK 22 100 33 68 2.3-6.7 3115/1635=24...(13) QD2 LEU 89 - QE MET 83 far 0 100 0 - 6.5-10.2 QD1 LEU 65 - QE MET 83 far 0 95 0 - 7.2-10.5 QD2 LEU 45 - QE MET 83 far 0 97 0 - 8.5-13.2 Violated in 8 structures by 0.31 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 5 100 5 - 4.3-8.8 HD3 ARG 44 - QE MET 83 far 5 98 5 - 4.2-13.8 HD3 ARG 44 - QE MET 383 far 0 98 0 - 6.4-43.2 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 10 99 10 - 3.2-10.0 HG3 GLU 41 - QE MET 83 far 0 97 0 - 6.6-20.8 HB2 LEU 68 - QE MET 83 far 0 81 0 - 7.6-12.0 Violated in 20 structures by 3.50 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 2 out of 10 assignments used, quality = 0.73: HA LYS 80 + QE MET 83 OK 51 98 70 75 1.7-7.0 3.6/1649=22, 3.0/1650=20...(12) HA LEU 84 + QE MET 83 OK 45 87 63 83 3.4-6.0 2.9/1647=26, 316=23...(14) HA ARG 66 - QE MET 83 far 2 85 3 - 4.4-9.4 HD3 PRO 112 - QE MET 83 far 0 71 0 - 6.2-34.4 HD3 PRO 112 - QE MET 383 far 0 71 0 - 6.7-40.9 HA LEU 62 - QE MET 83 far 0 100 0 - 8.6-13.5 HA GLU 113 - QE MET 83 far 0 89 0 - 9.2-31.6 HA3 GLY 94 - QE MET 83 far 0 99 0 - 9.5-17.1 HA GLU 113 - QE MET 383 far 0 89 0 - 9.8-38.7 HA LEU 45 - QE MET 83 far 0 87 0 - 9.9-16.3 Violated in 12 structures by 0.52 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: HA MET 83 + QE MET 83 OK 99 100 100 99 1.6-4.6 3.0/8124=56, 2976=56...(13) HD2 PRO 109 - QE MET 83 far 0 100 0 - 9.7-30.9 Violated in 14 structures by 0.50 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 6 assignments used, quality = 0.78: HA LEU 73 + QE MET 83 OK 60 60 100 100 1.6-4.2 2.9/8123=67, 4.1/2937=48...(20) HD3 PRO 75 + QE MET 83 OK 45 63 90 79 1.8-5.7 3.6/1643=56...(9) QD ARG 74 - QE MET 83 poor 12 97 48 27 3.0-7.2 5.1/996=15, 2669/8128=7...(4) HD2 ARG 70 - QE MET 83 far 10 78 13 - 1.8-9.4 HD2 ARG 44 - QE MET 83 far 2 76 3 - 4.5-14.4 HD2 ARG 44 - QE MET 383 far 0 76 0 - 6.6-42.9 Violated in 1 structures by 0.03 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.57: HD2 ARG 78 + QE MET 83 OK 57 92 70 89 1.9-10.9 3.9/1645=36, 2804=33...(13) HD3 ARG 66 - QE MET 83 far 0 97 0 - 5.6-12.7 HB3 PHE 47 - QE MET 83 far 0 95 0 - 7.9-15.4 Violated in 12 structures by 1.59 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.41: HA PRO 75 + QE MET 83 OK 41 99 65 64 1.6-7.6 3007/1636=24...(9) HA GLN 107 - QE MET 83 far 0 63 0 - 9.0-30.2 Violated in 9 structures by 0.96 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.65: HA SER 79 + QE MET 83 OK 47 100 65 72 2.9-7.8 3.6/1650=46, 3.0/1034=25...(4) HB2 SER 79 + QE MET 83 OK 34 100 50 69 4.4-7.8 4.1/1650=42, 344/1649=24...(4) HA VAL 77 - QE MET 83 far 8 76 10 - 4.3-9.6 HA GLU 41 - QE MET 83 far 2 87 3 - 5.6-19.2 HA GLU 41 - QE MET 383 far 0 87 0 - 8.0-44.2 HA PHE 47 - QE MET 383 far 0 85 0 - 8.8-48.3 HA PHE 47 - QE MET 83 far 0 85 0 - 9.7-15.0 Violated in 13 structures by 0.70 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.36: HB3 ARG 78 + QE MET 83 OK 36 100 45 80 2.0-9.7 3.9/1642=23...(13) ?HB3 LEU 73 - QE MET 83 poor 15 58 83 30 1.7-5.2 2946/3.3=11, 2953/3.3=9...(6) HG3 ARG 70 - QE MET 83 poor 10 100 25 39 3.0-7.2 2676/1643=9, 997/996=9...(8) QG ARG 108 - QE MET 83 far 0 100 0 - 5.1-30.9 QB ALA 63 - QE MET 83 far 0 89 0 - 7.0-13.5 HB3 LEU 68 - QE MET 83 far 0 89 0 - 7.0-11.6 Violated in 18 structures by 2.27 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.99: H GLU 85 + QE MET 83 OK 92 99 95 99 4.0-6.0 1083/4.1=69, 356/1648=54...(11) H GLN 82 + QE MET 83 OK 83 92 93 98 2.2-6.0 338/1648=64, 339/1649=51...(12) H ALA 43 - QE MET 83 far 0 99 0 - 7.3-16.9 HE21 GLN 71 - QE MET 83 far 0 100 0 - 7.4-11.6 H ALA 42 - QE MET 83 far 0 97 0 - 7.8-18.8 Violated in 6 structures by 0.10 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: H LEU 84 + QE MET 83 OK 100 100 100 100 1.6-4.3 1078/8124=51...(20) H ARG 78 + QE MET 83 OK 50 87 65 89 3.1-8.8 1022/3.3=31...(13) H ARG 108 - QE MET 83 far 0 63 0 - 8.3-30.9 Violated in 6 structures by 0.14 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 1.8-4.0 3.0/1640=62, 1068/3.3=55...(21) Violated in 5 structures by 0.03 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.71: H GLU 81 + QE MET 83 OK 71 100 73 98 3.2-7.0 336/1648=56, 3.6/8127=49...(10) Violated in 18 structures by 0.93 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.60: H LYS 80 + QE MET 83 OK 60 81 78 96 2.1-7.7 3.0/8127=57, 4.7/1649=55...(8) Violated in 6 structures by 0.49 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.81: HD1 TRP 72 + QB ALA 43 OK 81 98 83 100 2.9-13.4 223=93, 50/1632=63...(12) HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.1-10.4 HD1 TRP 72 - QB ALA 343 far 0 98 0 - 6.9-45.4 HZ PHE 47 - QB ALA 343 far 0 99 0 - 7.0-42.1 H LEU 86 - QB ALA 43 far 0 100 0 - 8.9-14.6 Violated in 19 structures by 1.51 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.84: H TRP 72 + QB ALA 43 OK 84 98 88 98 2.8-10.2 3.0/1632=68...(10) QE PHE 47 - QB ALA 43 far 9 93 10 - 4.5-8.3 QE PHE 47 - QB ALA 343 far 2 93 3 - 4.9-27.2 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 5.3-13.9 H TRP 72 - QB ALA 343 far 0 98 0 - 7.6-44.6 HZ2 TRP 72 - QB ALA 343 far 0 97 0 - 7.8-43.7 Violated in 11 structures by 0.67 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.64: H ARG 46 + QB ALA 43 OK 64 65 100 98 3.8-5.0 3.4/1627=70, ~1584=43...(10) H ARG 46 - QB ALA 343 far 2 65 3 - 6.0-48.4 H LEU 87 - QB ALA 43 far 0 100 0 - 7.5-13.0 Violated in 11 structures by 0.17 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 2 out of 5 assignments used, quality = 1.00: H ALA 43 + QB ALA 43 OK 99 99 100 100 2.0-2.2 2.9=100 H ALA 42 + QB ALA 43 OK 55 97 88 66 3.5-4.4 579/716=25, 700/4.6=23...(10) HE21 GLN 71 - QB ALA 43 far 5 100 5 - 4.2-7.2 H ALA 43 - QB ALA 343 far 0 99 0 - 5.3-45.6 H ALA 42 - QB ALA 343 far 0 97 0 - 5.7-45.4 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 4 assignments used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.1-3.0 716=100, 121/2.9=54...(13) H ARG 44 - QB ALA 343 far 2 97 3 - 3.6-45.1 H GLU 53 - QB ALA 43 far 0 95 0 - 7.0-17.6 H GLU 54 - QB ALA 43 far 0 100 0 - 9.4-20.7 Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 3 out of 11 assignments used, quality = 0.96: HE22 GLN 59 + QB ALA 116 OK 80 100 80 100 1.7-19.0 856=83, 1.7/850=69...(19) HZ PHE 92 + QB ALA 116 OK 62 76 83 99 2.7-15.7 176=57, 117/2.1=53...(15) QD PHE 92 + QB ALA 116 OK 42 100 43 98 3.8-14.5 2.2/1657=52, 147/1618=46...(15) HE22 GLN 59 - QB ALA 416 far 17 100 18 - 1.6-49.7 QD PHE 92 - QB ALA 416 far 10 100 10 - 3.5-30.6 HZ PHE 92 - QB ALA 416 far 8 76 10 - 3.7-49.5 H PHE 50 - QB ALA 416 far 0 83 0 - 5.4-40.6 H LEU 96 - QB ALA 416 far 0 83 0 - 5.8-46.2 HE22 GLN 107 - QB ALA 416 far 0 92 0 - 7.4-46.5 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.7-11.0 H LEU 96 - QB ALA 116 far 0 83 0 - 7.8-14.3 Violated in 3 structures by 0.82 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.70: QE PHE 92 + QB ALA 116 OK 70 78 90 100 2.8-13.9 2.2/176=73, 8307/1619=63...(21) QE PHE 92 - QB ALA 416 far 10 78 13 - 3.0-32.3 QD PHE 50 - QB ALA 416 far 2 100 3 - 2.3-27.7 HD2 HIS 51 - QB ALA 416 far 2 97 3 - 5.1-44.1 QD PHE 50 - QB ALA 116 far 0 100 0 - 7.5-16.8 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 9.7-17.9 Violated in 11 structures by 1.10 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 12 assignments used, quality = 0.79: HE21 GLN 59 + QB ALA 116 OK 79 99 80 100 1.7-17.8 850=97, 1.7/856=84...(19) HE21 GLN 59 - QB ALA 416 poor 20 99 20 - 1.7-48.9 H ALA 95 - QB ALA 416 far 2 96 3 - 5.5-44.4 H GLY 57 - QB ALA 416 far 0 97 0 - 6.8-51.9 HE21 GLN 101 - QB ALA 416 far 0 100 0 - 6.8-47.6 H GLY 57 - QB ALA 116 far 0 97 0 - 6.9-15.3 H LEU 122 - QB ALA 416 far 0 85 0 - 7.0-44.2 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.2-18.8 H LEU 122 - QB ALA 116 far 0 85 0 - 7.3-8.7 H ALA 95 - QB ALA 116 far 0 96 0 - 7.8-15.3 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 7.8-47.4 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 8.4-12.6 Violated in 4 structures by 1.39 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.3-3.1 1294=94, 533/2.9=48...(16) H ALA 61 - QB ALA 116 far 7 90 8 - 4.4-17.5 H ALA 117 - QB ALA 416 far 2 95 3 - 4.2-48.0 H ALA 61 - QB ALA 416 far 2 90 3 - 4.2-49.4 H GLU 90 - QB ALA 116 far 0 68 0 - 5.3-20.4 H GLY 94 - QB ALA 416 far 0 100 0 - 5.5-43.6 H GLY 94 - QB ALA 116 far 0 100 0 - 7.1-16.6 H GLU 90 - QB ALA 416 far 0 68 0 - 7.5-41.5 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.83: H VAL 119 + QB ALA 116 OK 83 100 98 85 4.4-5.2 584/2.1=37, 2171/2132=29...(8) H VAL 119 - QB ALA 416 far 2 100 3 - 4.7-47.1 H GLN 91 - QB ALA 116 far 0 96 0 - 5.8-19.0 H GLN 91 - QB ALA 416 far 0 96 0 - 7.7-41.5 Violated in 20 structures by 0.90 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.85: H LEU 62 + QB ALA 116 OK 85 100 85 100 3.8-18.6 889/1619=81, 885/8139=80...(11) H LEU 62 - QB ALA 416 far 15 100 15 - 3.5-47.9 H LEU 93 - QB ALA 416 far 4 85 5 - 5.6-44.4 H LEU 93 - QB ALA 116 far 2 85 3 - 5.0-16.4 H GLN 64 - QB ALA 116 far 0 93 0 - 6.5-20.8 H GLN 64 - QB ALA 416 far 0 93 0 - 6.9-45.4 Violated in 5 structures by 1.49 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 10 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 100 100 100 100 2.0-2.2 2.9=92, 533/1294=39...(19) H GLN 59 + QB ALA 116 OK 70 92 80 96 2.1-17.4 837/8137=29, 840=29...(17) H GLN 59 - QB ALA 416 far 16 92 18 - 1.7-51.4 H ALA 116 - QB ALA 416 far 2 100 3 - 4.2-49.5 H LEU 89 - QB ALA 116 far 0 100 0 - 5.5-21.4 H GLY 127 - QB ALA 116 far 0 92 0 - 7.9-18.4 H GLN 101 - QB ALA 116 far 0 99 0 - 8.1-13.1 H LEU 89 - QB ALA 416 far 0 100 0 - 8.2-43.2 H GLN 101 - QB ALA 416 far 0 99 0 - 8.7-50.3 H LEU 68 - QB ALA 116 far 0 99 0 - 9.6-23.4 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 6 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.3-5.2 1271=97, 2.9/3842=82...(13) H GLU 113 - QB ALA 416 far 2 100 3 - 5.8-46.4 H GLY 110 - QB ALA 416 far 2 96 3 - 2.3-46.3 H VAL 88 - QB ALA 116 far 0 60 0 - 7.6-22.4 H GLY 110 - QB ALA 116 far 0 96 0 - 7.7-9.1 H VAL 88 - QB ALA 416 far 0 60 0 - 9.4-42.5 Violated in 11 structures by 0.18 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.72: QE TYR 52 + QB ALA 61 OK 72 76 95 99 2.5-3.7 2.2/244=73, 233=73...(16) QE TYR 52 - QB ALA 361 far 2 76 3 - 4.9-34.3 Violated in 6 structures by 0.04 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.78: QD TYR 52 + QB ALA 61 OK 78 81 98 99 1.8-3.9 244=77, 2.2/233=70...(15) QD TYR 52 - QB ALA 361 far 2 81 3 - 4.1-35.9 Violated in 1 structures by 0.03 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.99: QE PHE 92 + QB ALA 61 OK 95 100 95 100 1.8-6.0 158=78, 2.2/171=46...(19) QD PHE 50 + QB ALA 61 OK 74 78 95 99 3.3-5.3 2.2/266=69, 277=68...(11) HD2 HIS 51 - QB ALA 61 far 5 98 5 - 1.9-9.0 HD2 HIS 51 - QB ALA 361 far 2 98 3 - 4.4-49.7 QD PHE 50 - QB ALA 361 far 0 78 0 - 6.5-32.6 QE PHE 92 - QB ALA 361 far 0 100 0 - 6.9-33.7 Violated in 3 structures by 0.10 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.66: QE PHE 50 + QB ALA 61 OK 66 68 98 99 1.9-4.5 266=65, 2.2/277=58...(15) QE PHE 50 - QB ALA 361 far 0 68 0 - 6.9-34.2 Violated in 1 structures by 0.05 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 7 assignments used, quality = 0.00: QE PHE 47 - QB ALA 361 far 0 100 0 - 5.7-30.1 QE PHE 47 - QB ALA 61 far 0 100 0 - 5.7-11.2 H GLU 67 - QB ALA 61 far 0 93 0 - 6.5-9.0 H ILE 100 - QB ALA 361 far 0 96 0 - 6.9-47.6 H ILE 100 - QB ALA 61 far 0 96 0 - 7.7-12.4 H ARG 103 - QB ALA 361 far 0 89 0 - 7.8-46.5 H GLU 67 - QB ALA 361 far 0 93 0 - 9.2-47.9 Violated in 20 structures by 2.72 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 8 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.2 2.9=100 H ALA 61 - QB ALA 361 far 0 89 0 - 4.5-52.3 H LEU 118 - QB ALA 61 far 0 65 0 - 8.0-16.9 H GLU 114 - QB ALA 361 far 0 76 0 - 8.3-48.2 H ARG 123 - QB ALA 361 far 0 100 0 - 8.4-41.5 H GLU 114 - QB ALA 61 far 0 76 0 - 8.5-21.0 H ARG 123 - QB ALA 61 far 0 100 0 - 8.7-15.3 H LEU 118 - QB ALA 361 far 0 65 0 - 8.9-43.7 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 2 out of 7 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 1.5-2.8 882=99, 177/2.9=54...(21) H GLN 64 + QB ALA 61 OK 26 100 43 62 3.0-5.1 2255/2.1=25, 80/277=20...(9) H LEU 62 - QB ALA 361 far 0 100 0 - 4.9-52.0 H LEU 93 - QB ALA 61 far 0 98 0 - 5.7-8.8 H GLN 64 - QB ALA 361 far 0 100 0 - 6.4-50.9 H LEU 93 - QB ALA 361 far 0 98 0 - 7.5-49.9 H LEU 45 - QB ALA 361 far 0 93 0 - 9.9-39.3 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 5 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 99 3.6-4.4 172/2.9=72, 2256/2.1=59...(9) H GLU 60 - QB ALA 361 far 2 95 3 - 5.1-50.5 H GLN 105 - QB ALA 361 far 0 93 0 - 8.0-48.0 H CYS 69 - QB ALA 61 far 0 100 0 - 8.1-10.4 H GLY 39 - QB ALA 61 far 0 95 0 - 9.4-22.6 Violated in 18 structures by 0.20 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 82 83 100 99 4.4-5.0 3.6/1605=69, 162/2.9=53...(13) H GLU 53 + QB ALA 61 OK 71 78 98 94 1.5-5.1 4.7/244=54, 4.0/1602=44...(8) H GLN 59 - QB ALA 361 far 2 83 3 - 5.1-48.9 H GLU 53 - QB ALA 361 far 2 78 3 - 2.3-53.5 H GLN 101 - QB ALA 61 far 0 65 0 - 7.6-11.4 H GLN 101 - QB ALA 361 far 0 65 0 - 8.1-49.2 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 2 out of 8 assignments used, quality = 0.90: H LEU 96 + QG2 ILE 100 OK 71 98 73 100 4.3-7.8 1188/1609=79...(14) QD PHE 92 + QG2 ILE 100 OK 66 99 68 99 2.3-9.2 148/1609=77, 153/3465=60...(15) HE22 GLN 107 - QG2 ILE 100 poor 8 68 43 28 4.7-13.2 488/1616=16, 1.7/1240=4...(5) H LEU 96 - QG2 ILE 400 far 5 98 5 - 5.0-46.8 QD PHE 92 - QG2 ILE 400 far 2 99 3 - 5.9-31.1 HE22 GLN 59 - QG2 ILE 100 far 2 96 3 - 4.8-14.2 HE22 GLN 59 - QG2 ILE 400 far 2 96 3 - 5.8-49.7 HE22 GLN 107 - QG2 ILE 400 far 0 68 0 - 9.4-46.7 Violated in 11 structures by 0.86 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.99: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.6-3.8 4.0=90, 3.0/1617=71...(34) H ARG 103 + QG2 ILE 100 OK 72 89 85 96 3.3-5.9 486/1676=39, 238/3.2=30...(22) H ARG 103 - QG2 ILE 400 far 9 89 10 - 4.4-49.6 H ILE 100 - QG2 ILE 400 poor 6 96 25 27 2.1-50.7 4.7/1613=7, 3.6/2034=5...(9) QE PHE 47 - QG2 ILE 100 far 0 100 0 - 8.3-14.6 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 2 out of 11 assignments used, quality = 0.86: HE21 GLN 101 + QG2 ILE 100 OK 80 89 90 100 3.9-7.6 1201/1609=62...(24) H LEU 122 + QG2 ILE 100 OK 31 99 50 63 4.5-12.7 1328/1610=44...(5) H GLY 57 - QG2 ILE 100 far 12 78 15 - 5.4-11.1 HE21 GLN 101 - QG2 ILE 400 far 11 89 13 - 4.0-48.2 HE21 GLN 59 - QG2 ILE 100 far 6 83 8 - 5.3-14.3 H LEU 122 - QG2 ILE 400 far 5 99 5 - 4.7-44.5 H ALA 95 - QG2 ILE 100 far 4 73 5 - 6.2-9.5 HE21 GLN 59 - QG2 ILE 400 far 2 83 3 - 5.2-49.1 H GLY 57 - QG2 ILE 400 far 2 78 3 - 6.5-52.2 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.1-45.0 HE21 GLN 64 - QG2 ILE 100 far 0 93 0 - 9.8-16.4 Violated in 12 structures by 0.48 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.85: H VAL 104 + QG2 ILE 100 OK 85 99 88 99 2.1-7.4 737/1617=67, 725/1609=60...(19) H GLY 121 - QG2 ILE 100 poor 14 99 23 63 5.0-13.5 1321/1610=50...(3) H ALA 115 - QG2 ILE 100 far 5 65 8 - 5.4-13.9 H VAL 104 - QG2 ILE 400 far 2 99 3 - 4.4-50.2 H ARG 124 - QG2 ILE 100 far 2 63 3 - 4.9-12.0 H GLY 121 - QG2 ILE 400 far 0 99 0 - 6.0-45.2 H ARG 124 - QG2 ILE 400 far 0 63 0 - 6.5-42.4 H ALA 115 - QG2 ILE 400 far 0 65 0 - 9.4-48.9 Violated in 7 structures by 0.52 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 8 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 1.6-4.0 4.4=71, 3494/2.1=70...(30) H ALA 116 - QG2 ILE 100 far 7 100 8 - 4.7-12.4 H GLN 101 - QG2 ILE 400 lone 1 95 25 6 2.6-50.9 1130/1613=2, 453/1193=2 H GLN 59 - QG2 ILE 100 far 0 83 0 - 6.2-13.4 H GLN 59 - QG2 ILE 400 far 0 83 0 - 6.4-51.5 H LEU 89 - QG2 ILE 100 far 0 100 0 - 6.6-15.7 H ALA 116 - QG2 ILE 400 far 0 100 0 - 8.0-50.0 H GLY 127 - QG2 ILE 100 far 0 83 0 - 9.4-18.0 Violated in 2 structures by 0.01 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.85: QD2 LEU 62 + QB ALA 115 OK 85 100 85 100 2.1-16.7 147/1687=65, 166/1688=62...(25) QD2 LEU 62 - QB ALA 415 far 15 100 15 - 3.3-21.4 QD1 LEU 73 - QB ALA 115 far 0 100 0 - 6.7-23.2 QD1 LEU 73 - QB ALA 415 far 0 100 0 - 9.0-15.1 Violated in 4 structures by 0.90 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.60: QD1 LEU 96 + QB ALA 115 OK 60 81 83 90 3.3-10.3 165/1688=46, 148/1687=40...(11) QD1 LEU 96 - QB ALA 415 far 6 81 8 - 4.1-22.9 Violated in 12 structures by 1.05 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 89 - QB ALA 115 poor 14 65 50 42 2.4-17.3 3200/1687=15...(8) QD2 LEU 89 - QB ALA 415 far 5 65 8 - 1.8-19.0 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 4.5-17.0 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 5.1-23.4 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 5.2-19.3 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 5.7-22.0 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 7.4-15.8 QD1 LEU 84 - QB ALA 415 far 0 71 0 - 8.9-16.4 HG LEU 73 - QB ALA 115 far 0 65 0 - 9.5-28.7 Violated in 19 structures by 1.28 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 3 out of 21 assignments used, quality = 0.89: QD2 LEU 118 + QB ALA 115 OK 74 81 95 97 1.9-4.7 3937/2.1=38, ~3942=31...(23) QG1 VAL 88 + QB ALA 115 OK 39 95 50 83 2.8-18.9 8193/1679=33...(12) QQG VAL 104 + QB ALA 115 OK 30 78 88 44 1.6-6.9 3580/1688=17...(6) QG2 ILE 100 - QB ALA 115 poor 13 99 43 31 2.7-10.6 1609/1679=21...(3) QD2 LEU 118 - QB ALA 415 far 4 81 5 - 1.5-19.7 QD1 LEU 122 - QB ALA 115 far 4 71 5 - 4.3-7.2 QG1 VAL 88 - QB ALA 415 far 2 95 3 - 3.7-20.0 QQG VAL 104 - QB ALA 415 far 2 78 3 - 3.9-10.4 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.7-13.1 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 4.7-10.8 QG1 VAL 77 - QB ALA 115 far 0 98 0 - 5.4-27.5 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 5.8-18.6 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 6.0-20.1 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 6.1-23.9 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.1-9.1 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 6.6-46.4 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.8-22.5 QG2 VAL 77 - QB ALA 115 far 0 99 0 - 7.1-27.4 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 7.8-22.5 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 8.8-14.2 Violated in 2 structures by 0.06 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 19 assignments used, quality = 0.97: HG3 PRO 109 + QB ALA 115 OK 97 100 98 100 1.6-2.6 2.3/3686=56, 2.3/1684=54...(19) HG LEU 89 - QB ALA 115 poor 20 89 23 - 3.9-22.2 HB2 LEU 62 - QB ALA 115 poor 19 100 23 84 4.3-21.3 3.1/1678=41, 3.1/2272=25...(10) HG3 PRO 109 - QB ALA 415 far 5 100 5 - 4.5-46.4 HB2 ARG 108 - QB ALA 115 far 5 92 5 - 4.2-7.9 HG LEU 89 - QB ALA 415 far 4 89 5 - 3.7-42.3 HG3 ARG 103 - QB ALA 115 far 2 100 3 - 4.0-11.4 QB LEU 84 - QB ALA 115 far 2 99 3 - 4.8-23.1 HB2 ARG 108 - QB ALA 415 far 2 92 3 - 4.4-47.9 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 6.1-46.7 QD LYS 80 - QB ALA 115 far 0 99 0 - 6.3-23.4 QD LYS 80 - QB ALA 415 far 0 99 0 - 6.7-27.2 QB LEU 84 - QB ALA 415 far 0 99 0 - 7.1-26.2 HG2 ARG 70 - QB ALA 115 far 0 100 0 - 7.2-30.8 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 7.5-44.3 HG3 ARG 123 - QB ALA 415 far 0 100 0 - 7.8-43.8 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.4-13.8 QE MET 83 - QB ALA 115 far 0 71 0 - 9.0-24.6 Violated in 2 structures by 0.08 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 3 out of 21 assignments used, quality = 0.97: HB3 PRO 109 + QB ALA 115 OK 71 73 98 100 1.8-3.8 1.8/1684=58, 1283/2.9=53...(19) HB3 PRO 112 + QB ALA 115 OK 71 100 85 84 4.2-5.3 2.3/3742=34...(8) HG LEU 118 + QB ALA 115 OK 68 73 95 97 2.8-5.3 ~3942=38, 2.1/1681=35...(15) HB2 LEU 93 - QB ALA 115 far 10 83 13 - 3.2-18.2 HG LEU 118 - QB ALA 415 far 4 73 5 - 3.2-44.8 HB3 PRO 109 - QB ALA 415 far 4 73 5 - 3.3-44.9 HB3 ARG 103 - QB ALA 115 far 2 99 3 - 4.4-10.0 HB2 LEU 93 - QB ALA 415 far 2 83 3 - 4.1-43.4 HG LEU 122 - QB ALA 115 far 0 73 0 - 5.3-9.5 HG LEU 122 - QB ALA 415 far 0 73 0 - 5.5-43.0 QB ALA 61 - QB ALA 115 far 0 89 0 - 5.7-15.6 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.9-6.9 QB ALA 61 - QB ALA 415 far 0 89 0 - 6.2-22.4 HB2 ARG 124 - QB ALA 415 far 0 95 0 - 6.7-36.8 HB3 GLU 113 - QB ALA 415 far 0 99 0 - 6.8-47.8 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 7.9-28.3 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 8.0-45.3 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 8.0-44.2 HB2 ARG 74 - QB ALA 115 far 0 97 0 - 8.3-33.7 HB3 GLU 81 - QB ALA 415 far 0 60 0 - 8.9-42.1 HB3 GLU 125 - QB ALA 115 far 0 71 0 - 9.0-15.7 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 1 out of 27 assignments used, quality = 0.97: HB2 PRO 109 + QB ALA 115 OK 97 100 98 100 2.0-4.6 1.8/3686=58, 3704/2.9=52...(18) HG LEU 93 - QB ALA 115 poor 15 100 30 51 1.9-17.2 3284/1687=20...(5) HB VAL 104 - QB ALA 115 poor 8 60 53 26 2.4-8.0 1.9/1681=15, 3589/1679=13 HG LEU 93 - QB ALA 415 far 7 100 8 - 1.9-45.7 HB2 PRO 109 - QB ALA 415 far 5 100 5 - 3.1-45.8 HB2 ARG 103 - QB ALA 115 far 2 100 3 - 4.9-9.6 QB ARG 123 - QB ALA 415 far 2 81 3 - 5.0-26.6 HB VAL 104 - QB ALA 415 far 0 60 0 - 5.2-49.0 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.6-6.5 HB2 GLU 113 - QB ALA 415 far 0 78 0 - 5.9-46.8 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 6.2-19.7 QG PRO 75 - QB ALA 115 far 0 99 0 - 6.7-28.1 QB ARG 70 - QB ALA 115 far 0 90 0 - 7.0-26.6 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 7.1-46.2 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 7.3-27.4 QB GLU 76 - QB ALA 115 far 0 100 0 - 7.5-28.9 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 7.5-15.3 HB2 GLU 81 - QB ALA 415 far 0 85 0 - 7.7-43.1 HB2 GLU 53 - QB ALA 415 far 0 81 0 - 8.0-49.3 QB GLU 54 - QB ALA 415 far 0 76 0 - 8.6-34.9 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.8-11.6 QB GLN 82 - QB ALA 115 far 0 100 0 - 9.3-27.5 HB2 GLU 53 - QB ALA 115 far 0 81 0 - 9.3-17.0 HB3 PRO 126 - QB ALA 115 far 0 95 0 - 9.7-19.6 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 9.8-50.3 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.8-14.1 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 9.9-49.7 Violated in 6 structures by 0.24 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 3 out of 25 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 98 100 100 98 3.6-4.4 3859/2.9=52...(20) HG2 PRO 109 + QB ALA 115 OK 94 97 98 100 1.7-3.1 1.8/1682=57, 2.3/3686=51...(18) HB2 PRO 112 + QB ALA 115 OK 50 85 68 87 4.0-5.6 8210/1678=34...(10) HB2 LEU 118 - QB ALA 115 far 12 100 13 - 3.9-5.9 HG2 PRO 109 - QB ALA 415 far 5 97 5 - 4.2-45.8 QB GLU 114 - QB ALA 415 far 2 100 3 - 2.1-30.3 HB2 LEU 118 - QB ALA 415 far 2 100 3 - 2.1-42.3 QB GLN 59 - QB ALA 115 far 2 99 3 - 4.4-17.5 HB2 GLU 60 - QB ALA 115 far 2 98 3 - 4.7-21.2 QB GLN 105 - QB ALA 115 far 2 78 3 - 3.6-10.8 QG GLU 90 - QB ALA 415 far 0 76 0 - 5.4-23.1 QB GLU 85 - QB ALA 115 far 0 99 0 - 5.5-23.5 QB GLN 59 - QB ALA 415 far 0 99 0 - 6.1-32.2 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 6.1-14.0 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.5-18.8 QB GLU 85 - QB ALA 415 far 0 99 0 - 6.6-25.3 QB GLN 105 - QB ALA 415 far 0 78 0 - 7.6-32.7 HG3 PRO 98 - QB ALA 115 far 0 92 0 - 7.8-15.8 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 7.9-45.2 QB PRO 75 - QB ALA 115 far 0 63 0 - 8.0-28.2 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 8.8-50.1 QB GLU 67 - QB ALA 115 far 0 100 0 - 9.3-25.3 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 9.7-47.8 HB3 GLN 64 - QB ALA 115 far 0 73 0 - 9.8-23.6 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 10.0-48.8 Violated in 1 structures by 0.01 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 2.0-4.5 2.3/1682=73, 3.0/3686=70...(17) HD2 PRO 109 - QB ALA 415 far 5 93 5 - 3.0-46.1 Violated in 3 structures by 0.06 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.84: QD PHE 92 + QB ALA 115 OK 84 100 85 99 2.0-15.7 2.2/1688=65, 145=53...(22) QD PHE 92 - QB ALA 415 far 12 100 13 - 1.9-29.9 HE22 GLN 107 - QB ALA 115 far 12 78 15 - 2.6-7.3 HE22 GLN 59 - QB ALA 115 far 2 99 3 - 2.9-17.7 HE22 GLN 107 - QB ALA 415 far 2 78 3 - 5.0-44.4 HE22 GLN 59 - QB ALA 415 far 0 99 0 - 5.3-47.3 H LEU 96 - QB ALA 115 far 0 95 0 - 6.6-14.8 H LEU 96 - QB ALA 415 far 0 95 0 - 7.4-45.4 H PHE 50 - QB ALA 415 far 0 65 0 - 9.5-39.6 Violated in 7 structures by 1.13 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.87: QE PHE 92 + QB ALA 115 OK 87 100 88 99 1.7-14.5 2.2/1687=70, 180=55...(17) QE PHE 92 - QB ALA 415 far 10 100 10 - 1.6-31.6 QD PHE 50 - QB ALA 415 far 0 71 0 - 7.0-26.8 QD PHE 50 - QB ALA 115 far 0 71 0 - 7.5-17.9 HD2 HIS 51 - QB ALA 415 far 0 96 0 - 8.4-42.9 Violated in 3 structures by 0.86 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.99: H GLU 114 + QB ALA 115 OK 95 97 100 99 3.7-4.3 534/2.9=75, 563/1263=37...(17) H LEU 118 + QB ALA 115 OK 79 92 100 86 3.9-4.7 574/1295=58, 586/2.1=39...(6) H LEU 118 - QB ALA 415 far 5 92 5 - 3.4-44.2 H GLU 114 - QB ALA 415 far 2 97 3 - 4.5-47.0 H ARG 123 - QB ALA 415 far 2 93 3 - 5.1-42.0 H ALA 61 - QB ALA 115 far 0 60 0 - 6.2-19.2 H ARG 123 - QB ALA 115 far 0 93 0 - 7.2-10.8 H ALA 61 - QB ALA 415 far 0 60 0 - 8.1-48.4 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 8 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.3 2.9=100 H VAL 104 - QB ALA 115 far 5 97 5 - 4.1-8.9 H GLY 121 - QB ALA 415 far 2 97 3 - 3.3-42.7 H ALA 115 - QB ALA 415 far 0 99 0 - 4.7-47.7 H GLY 121 - QB ALA 115 far 0 97 0 - 6.3-8.4 H VAL 104 - QB ALA 415 far 0 97 0 - 7.6-47.8 H ARG 70 - QB ALA 115 far 0 99 0 - 7.6-28.4 H GLY 128 - QB ALA 115 far 0 92 0 - 8.1-19.1 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 9 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.4-2.9 3.6=83, 565/2.9=57...(18) H LEU 89 - QB ALA 115 far 7 100 8 - 4.6-23.2 H GLN 59 - QB ALA 115 far 2 95 3 - 3.5-17.5 H ALA 116 - QB ALA 415 far 0 100 0 - 5.1-47.8 H GLN 101 - QB ALA 115 far 0 99 0 - 5.6-10.6 H LEU 89 - QB ALA 415 far 0 100 0 - 5.7-42.5 H GLN 59 - QB ALA 415 far 0 95 0 - 6.3-49.1 H GLY 127 - QB ALA 115 far 0 95 0 - 7.9-18.4 H GLN 101 - QB ALA 415 far 0 99 0 - 8.4-49.5 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 6 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 3.9-5.2 543/2.9=75, 544/1691=63...(15) H GLY 110 + QB ALA 115 OK 85 90 95 99 2.8-5.5 4.1/3686=67, 537/1263=61...(11) H VAL 88 - QB ALA 115 poor 13 71 35 53 4.9-24.6 2316/1678=26...(5) H GLY 110 - QB ALA 415 far 5 90 5 - 4.0-45.7 H GLU 113 - QB ALA 415 far 0 99 0 - 6.6-45.7 H VAL 88 - QB ALA 415 far 0 71 0 - 7.5-41.7 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 18 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 99 4.1-4.5 533/1695=76, 983=60...(12) H ALA 116 - QB ALA 417 far 5 100 5 - 3.6-45.0 H GLN 59 - QB ALA 63 far 2 45 5 - 5.2-7.0 H GLY 127 - QB ALA 117 far 2 81 3 - 3.8-16.1 H GLN 59 - QB ALA 117 far 2 81 3 - 5.2-17.7 H GLN 59 - QB ALA 363 far 1 45 3 - 4.5-47.8 H GLN 59 - QB ALA 417 far 0 81 0 - 5.3-47.0 H LEU 68 - QB ALA 63 far 0 64 0 - 5.3-7.5 H GLN 101 - QB ALA 117 far 0 93 0 - 5.8-15.3 H ALA 116 - QB ALA 63 far 0 63 0 - 6.4-23.7 H ALA 116 - QB ALA 363 far 0 63 0 - 7.1-46.4 H LEU 89 - QB ALA 363 far 0 64 0 - 7.1-48.0 H LEU 89 - QB ALA 117 far 0 100 0 - 7.2-19.8 H SER 79 - QB ALA 63 far 0 30 0 - 7.7-16.7 H GLN 101 - QB ALA 417 far 0 93 0 - 7.9-45.7 H LEU 68 - QB ALA 363 far 0 64 0 - 8.8-46.1 H LEU 89 - QB ALA 63 far 0 64 0 - 9.4-12.0 H LEU 89 - QB ALA 417 far 0 100 0 - 9.5-38.6 Violated in 20 structures by 0.51 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 11 assignments used, quality = 0.89: H LEU 118 + QB ALA 117 OK 89 97 100 92 1.9-3.0 1304=79, 574/1695=61 H LEU 118 - QB ALA 417 far 2 97 3 - 2.0-47.9 H GLU 114 - QB ALA 117 far 0 93 0 - 4.8-5.9 H GLU 114 - QB ALA 417 far 0 93 0 - 5.4-43.2 H GLU 114 - QB ALA 63 far 0 55 0 - 6.3-26.8 H GLU 114 - QB ALA 363 far 0 55 0 - 6.9-47.3 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 7.6-10.8 H GLU 85 - QB ALA 63 far 0 31 0 - 9.2-14.8 H LEU 118 - QB ALA 63 far 0 59 0 - 9.3-22.4 H GLN 82 - QB ALA 63 far 0 62 0 - 9.4-17.5 H LEU 118 - QB ALA 363 far 0 59 0 - 9.6-42.7 Violated in 0 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 15 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 97 2.0-2.2 1296=91, 574/1694=41...(6) H ALA 117 - QB ALA 417 far 2 100 3 - 3.7-47.1 H ALA 61 - QB ALA 63 far 1 40 3 - 4.0-5.0 H ALA 61 - QB ALA 363 far 0 40 0 - 5.8-51.2 H GLU 90 - QB ALA 363 far 0 49 0 - 6.3-46.3 H ALA 61 - QB ALA 117 far 0 73 0 - 6.4-18.3 H ALA 117 - QB ALA 63 far 0 63 0 - 7.1-22.7 H GLY 94 - QB ALA 363 far 0 59 0 - 7.1-48.4 H ALA 117 - QB ALA 363 far 0 63 0 - 7.2-44.3 H GLY 94 - QB ALA 417 far 0 97 0 - 7.6-39.0 H GLU 90 - QB ALA 117 far 0 87 0 - 7.9-18.6 H VAL 77 - QB ALA 63 far 0 52 0 - 8.0-16.6 H ALA 61 - QB ALA 417 far 0 73 0 - 8.6-44.9 H GLU 90 - QB ALA 417 far 0 87 0 - 9.1-37.0 H GLY 94 - QB ALA 117 far 0 97 0 - 9.3-17.6 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 1 out of 39 assignments used, quality = 0.25: HA GLU 113 + QB ALA 117 OK 25 49 60 85 4.6-6.2 575/2.9=62, 3842/4.4=48...(4) HA GLU 113 - QB ALA 63 far 9 87 10 - 4.1-25.0 HA GLU 113 - QB ALA 363 far 4 87 5 - 4.3-48.8 QA GLY 128 - QB ALA 117 far 4 43 10 - 3.5-17.6 HA2 GLY 110 - QB ALA 417 far 3 64 5 - 3.6-40.9 HD3 PRO 112 - QB ALA 417 far 1 59 3 - 5.5-39.2 HA GLU 113 - QB ALA 417 far 1 49 3 - 5.1-44.1 HA VAL 104 - QB ALA 117 far 1 48 3 - 3.0-11.9 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 5.8-27.2 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 5.8-16.4 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 6.1-48.4 HA VAL 104 - QB ALA 417 far 0 48 0 - 6.2-46.7 HA3 GLY 94 - QB ALA 417 far 0 33 0 - 6.3-39.5 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.4-7.7 HA2 GLY 110 - QB ALA 63 far 0 100 0 - 6.5-30.5 HA ARG 48 - QB ALA 417 far 0 49 0 - 6.5-34.7 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 6.7-9.6 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 7.0-48.9 HA LYS 80 - QB ALA 63 far 0 68 0 - 7.1-18.2 HA ARG 48 - QB ALA 363 far 0 87 0 - 7.4-44.2 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.4-9.2 HD3 PRO 98 - QB ALA 117 far 0 48 0 - 7.6-20.0 HA GLU 81 - QB ALA 63 far 0 89 0 - 7.8-17.7 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 7.8-15.7 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 7.9-47.6 HD3 PRO 112 - QB ALA 363 far 0 97 0 - 8.9-48.7 HD3 PRO 98 - QB ALA 417 far 0 48 0 - 8.9-47.8 HA GLU 54 - QB ALA 363 far 0 92 0 - 9.0-49.9 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.0-10.0 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 9.0-15.7 QA GLY 128 - QB ALA 63 far 0 78 0 - 9.1-25.2 HA GLU 54 - QB ALA 417 far 0 54 0 - 9.2-47.3 QA GLY 128 - QB ALA 417 far 0 43 0 - 9.2-23.7 HA GLU 54 - QB ALA 117 far 0 54 0 - 9.4-17.5 HA GLU 81 - QB ALA 117 far 0 51 0 - 9.4-23.7 HD2 PRO 97 - QB ALA 417 far 0 64 0 - 9.5-45.3 HA GLU 81 - QB ALA 417 far 0 51 0 - 9.7-38.5 HD2 PRO 97 - QB ALA 63 far 0 100 0 - 9.8-14.6 HA ARG 48 - QB ALA 63 far 0 87 0 - 9.8-13.3 Violated in 20 structures by 1.58 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 2 out of 15 assignments used, quality = 0.99: H GLN 64 + QB ALA 63 OK 98 99 100 98 2.2-2.9 911=88, 180/2.9=44...(12) H LEU 62 + QB ALA 63 OK 71 92 95 81 4.0-4.5 176/900=41, 876/2.1=28...(10) H GLN 64 - QB ALA 363 far 0 99 0 - 4.6-50.5 H LEU 62 - QB ALA 117 far 0 54 0 - 4.8-18.5 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 5.0-51.7 H LEU 62 - QB ALA 363 far 0 92 0 - 6.4-50.9 H LEU 93 - QB ALA 117 far 0 64 0 - 7.2-16.6 H LEU 93 - QB ALA 363 far 0 100 0 - 7.5-49.2 HE1 HIS 51 - QB ALA 63 far 0 76 0 - 7.5-15.1 H LEU 93 - QB ALA 417 far 0 64 0 - 7.9-39.8 H LEU 62 - QB ALA 417 far 0 54 0 - 8.4-43.4 H GLN 64 - QB ALA 117 far 0 62 0 - 8.6-21.2 H LEU 45 - QB ALA 363 far 0 73 0 - 8.7-38.6 H LEU 93 - QB ALA 63 far 0 100 0 - 8.9-12.3 HE1 HIS 51 - QB ALA 417 far 0 41 0 - 9.0-42.2 Violated in 2 structures by 0.01 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 2 out of 7 assignments used, quality = 0.90: H LEU 65 + QB ALA 63 OK 79 81 100 98 4.1-5.0 934=75, 4.6/911=47...(10) H ARG 66 + QB ALA 63 OK 54 68 95 84 4.6-6.0 2319/2.1=50, 4.6/934=39...(8) HE ARG 44 - QB ALA 363 far 0 89 0 - 6.3-38.6 H LEU 65 - QB ALA 363 far 0 81 0 - 6.4-49.3 H ARG 66 - QB ALA 363 far 0 68 0 - 8.2-48.6 H LEU 65 - QB ALA 117 far 0 45 0 - 8.4-20.5 H ARG 66 - QB ALA 117 far 0 36 0 - 8.6-21.7 Violated in 19 structures by 0.23 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 18 assignments used, quality = 0.85: H ALA 63 + QB ALA 63 OK 66 73 100 90 2.0-2.3 2.9=73, 180/911=29...(7) H ALA 117 + QB ALA 117 OK 54 61 100 89 2.0-2.2 2.9=73, 574/3.7=30...(6) H ALA 117 - QB ALA 417 far 2 61 3 - 3.7-47.1 H HIS 51 - QB ALA 363 far 0 65 0 - 5.1-49.0 H ALA 63 - QB ALA 363 far 0 73 0 - 5.2-51.2 H GLU 90 - QB ALA 363 far 0 100 0 - 6.3-46.3 H HIS 51 - QB ALA 63 far 0 65 0 - 6.5-10.4 H ALA 63 - QB ALA 117 far 0 40 0 - 6.6-20.6 H ALA 117 - QB ALA 63 far 0 99 0 - 7.1-22.7 H GLY 94 - QB ALA 363 far 0 76 0 - 7.1-48.4 H ALA 117 - QB ALA 363 far 0 99 0 - 7.2-44.3 H GLY 94 - QB ALA 417 far 0 41 0 - 7.6-39.0 H GLU 90 - QB ALA 117 far 0 63 0 - 7.9-18.6 H VAL 77 - QB ALA 63 far 0 60 0 - 8.0-16.6 H HIS 51 - QB ALA 417 far 0 35 0 - 8.1-39.4 H ALA 63 - QB ALA 417 far 0 40 0 - 8.6-42.4 H GLU 90 - QB ALA 417 far 0 63 0 - 9.1-37.0 H GLY 94 - QB ALA 117 far 0 41 0 - 9.3-17.6 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 4 assignments used, quality = 0.00: QE PHE 47 - QB ALA 355 far 0 68 0 - 7.2-30.7 QE PHE 47 - QB ALA 55 far 0 68 0 - 8.6-14.2 H GLU 67 - QB ALA 55 far 0 99 0 - 9.3-15.2 H GLU 67 - QB ALA 355 far 0 99 0 - 9.9-48.4 Violated in 20 structures by 7.40 A. Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.4-3.0 817=97, 153/2.9=49...(10) H HIS 51 - QB ALA 355 far 7 99 8 - 3.1-50.5 H THR 56 - QB ALA 355 far 5 100 5 - 2.6-58.1 H HIS 51 - QB ALA 55 far 0 99 0 - 5.5-10.5 H ALA 63 - QB ALA 55 far 0 97 0 - 6.1-11.4 H ALA 63 - QB ALA 355 far 0 97 0 - 7.2-52.9 H GLU 90 - QB ALA 355 far 0 60 0 - 8.6-47.6 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 2 out of 6 assignments used, quality = 0.94: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.4 2.9=100 H GLU 54 + QB ALA 55 OK 67 90 100 74 4.2-4.6 4.5/1710=27, 4.7/1709=25...(8) H GLU 54 - QB ALA 355 far 7 90 8 - 1.9-57.1 H GLU 53 - QB ALA 355 far 5 65 8 - 2.9-54.4 H ALA 55 - QB ALA 355 far 4 81 5 - 3.6-58.6 H GLU 53 - QB ALA 55 far 2 65 3 - 4.2-6.2 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 15 assignments used, quality = 0.79: HB2 GLU 53 + QB ALA 55 OK 79 97 93 87 2.6-5.0 2.5/1710=62...(8) HB2 GLU 53 - QB ALA 355 far 5 97 5 - 4.0-56.8 HB3 PRO 98 - QB ALA 355 far 2 71 3 - 3.9-54.7 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 5.1-20.2 QB ARG 123 - QB ALA 55 far 0 97 0 - 5.7-16.6 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 5.9-54.9 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 6.6-26.7 QB ARG 123 - QB ALA 355 far 0 97 0 - 6.7-31.5 HG LEU 122 - QB ALA 55 far 0 60 0 - 7.8-17.2 HG LEU 118 - QB ALA 55 far 0 60 0 - 8.0-19.4 HG LEU 122 - QB ALA 355 far 0 60 0 - 8.4-48.2 HB VAL 104 - QB ALA 55 far 0 100 0 - 8.7-17.6 HB2 LEU 65 - QB ALA 355 far 0 89 0 - 9.1-50.4 HB2 LEU 65 - QB ALA 55 far 0 89 0 - 9.3-14.1 HB VAL 104 - QB ALA 355 far 0 100 0 - 9.8-53.9 Violated in 10 structures by 0.29 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 10 assignments used, quality = 0.93: QG GLU 53 + QB ALA 55 OK 93 99 95 100 2.2-5.1 2077=90, 2.5/1709=60...(13) QG GLU 53 - QB ALA 355 far 5 99 5 - 3.7-38.5 HB2 GLU 60 - QB ALA 55 far 4 85 5 - 2.9-7.8 HB2 GLU 60 - QB ALA 355 far 4 85 5 - 4.2-57.3 HB3 GLN 64 - QB ALA 55 far 0 100 0 - 5.4-11.7 HB3 GLN 64 - QB ALA 355 far 0 100 0 - 5.8-51.0 QG GLU 90 - QB ALA 355 far 0 100 0 - 7.0-29.3 HB2 LEU 68 - QB ALA 55 far 0 87 0 - 8.3-16.5 QB GLU 67 - QB ALA 55 far 0 76 0 - 8.6-14.8 QB GLU 67 - QB ALA 355 far 0 76 0 - 9.5-31.9 Violated in 14 structures by 0.42 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 1.5-4.5 2.1/1712=77, 8295=75...(17) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 7.1-25.2 HG2 ARG 44 - QB ALA 95 far 0 95 0 - 8.2-13.5 Violated in 5 structures by 0.06 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 7 assignments used, quality = 0.88: QD1 LEU 65 + QB ALA 95 OK 88 98 90 99 2.4-5.6 2.1/1711=65, 284/278=61...(13) QD1 LEU 87 - QB ALA 95 far 2 76 3 - 3.8-9.4 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.1-9.7 QD1 LEU 65 - QB ALA 395 far 0 98 0 - 6.6-25.7 QD1 LEU 84 - QB ALA 95 far 0 76 0 - 7.1-11.8 HG LEU 73 - QB ALA 95 far 0 60 0 - 8.2-13.6 Violated in 16 structures by 0.56 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 99 1.6-4.1 2.1/246=66, 2059=61...(9) QB TYR 52 - QB ALA 395 far 5 100 5 - 3.1-34.1 HB2 ASP 120 - QB ALA 395 far 2 92 3 - 3.9-41.9 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 5.9-15.9 HB2 ASP 37 - QB ALA 95 far 0 100 0 - 8.9-23.8 Violated in 3 structures by 0.05 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 9 assignments used, quality = 0.97: HB2 PHE 50 + QB ALA 95 OK 97 97 100 100 1.7-4.5 2.5/278=95, 1.8/2008=77...(9) HB2 PHE 47 - QB ALA 95 far 5 100 5 - 2.6-10.4 HB2 PHE 47 - QB ALA 395 far 2 100 3 - 6.1-46.1 HB2 PHE 50 - QB ALA 395 far 2 97 3 - 4.8-50.1 QD ARG 46 - QB ALA 95 far 2 90 3 - 5.4-12.6 QD ARG 46 - QB ALA 395 far 0 90 0 - 6.8-26.4 HD2 ARG 108 - QB ALA 95 far 0 100 0 - 6.9-21.8 QD ARG 103 - QB ALA 95 far 0 68 0 - 8.8-12.8 QD ARG 103 - QB ALA 395 far 0 68 0 - 9.5-24.4 Violated in 3 structures by 0.05 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 2 out of 15 assignments used, quality = 0.99: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.1-5.0 3.6/1111=78, 2.9/1725=69...(11) HD2 PRO 97 + QB ALA 95 OK 46 81 63 91 4.9-6.4 1751/3311=54...(10) HA LEU 62 - QB ALA 95 far 5 90 5 - 5.2-7.9 HD3 PRO 58 - QB ALA 95 far 2 87 3 - 3.9-10.9 HD2 PRO 97 - QB ALA 395 far 2 81 3 - 5.6-47.2 HD3 PRO 58 - QB ALA 395 far 0 87 0 - 5.9-45.6 HA GLU 113 - QB ALA 395 far 0 100 0 - 6.0-46.3 HD2 PRO 126 - QB ALA 395 far 0 71 0 - 6.3-35.8 HA ARG 66 - QB ALA 95 far 0 100 0 - 6.6-10.9 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 7.9-21.0 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 8.7-48.1 HA LEU 62 - QB ALA 395 far 0 90 0 - 9.0-49.6 HA VAL 104 - QB ALA 95 far 0 100 0 - 9.0-13.9 HA VAL 104 - QB ALA 395 far 0 100 0 - 9.6-43.8 HA GLU 113 - QB ALA 95 far 0 100 0 - 9.9-18.1 Violated in 6 structures by 0.06 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.61: HA PHE 92 + QB ALA 95 OK 61 63 100 97 1.8-4.0 3232=43, 8288/1712=42...(15) HA GLU 90 - QB ALA 95 far 2 89 3 - 5.0-8.2 HA ALA 43 - QB ALA 95 far 2 65 3 - 3.9-14.0 HA ILE 100 - QB ALA 395 far 0 97 0 - 5.9-43.5 HA PHE 92 - QB ALA 395 far 0 63 0 - 7.8-50.5 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.9-10.9 HB3 SER 111 - QB ALA 395 far 0 65 0 - 9.7-47.0 Violated in 3 structures by 0.02 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 10 assignments used, quality = 0.96: HA PHE 50 + QB ALA 95 OK 88 90 98 100 3.5-5.8 81/278=72, 3.0/1714=54...(9) HA TYR 52 + QB ALA 95 OK 69 73 95 99 2.2-5.3 2.5/1713=78, 3.0/1727=72...(8) HA TYR 52 - QB ALA 395 far 4 73 5 - 4.4-51.7 HA PHE 50 - QB ALA 395 far 2 90 3 - 5.4-50.5 HA ALA 102 - QB ALA 395 far 0 99 0 - 7.8-44.6 HA GLN 64 - QB ALA 95 far 0 100 0 - 8.1-10.9 HA GLU 99 - QB ALA 395 far 0 68 0 - 8.3-42.4 HA ALA 102 - QB ALA 95 far 0 99 0 - 8.9-11.7 HA ALA 63 - QB ALA 95 far 0 73 0 - 9.0-11.5 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 9.0-21.4 Violated in 3 structures by 0.02 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.86: HA HIS 51 + QB ALA 95 OK 86 100 95 91 1.6-4.1 3.0/8174=55, 151/1727=53...(5) HA HIS 51 - QB ALA 395 far 5 100 5 - 2.2-53.3 Violated in 2 structures by 0.24 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.84: HE22 GLN 91 + QB ALA 95 OK 84 99 90 94 2.1-4.6 1.7/1720=58, 446/1111=44...(7) HE22 GLN 91 - QB ALA 395 far 0 99 0 - 9.5-50.5 Violated in 8 structures by 0.57 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 1 out of 7 assignments used, quality = 0.55: HE21 GLN 91 + QB ALA 95 OK 55 65 88 95 1.6-5.6 1.7/1719=74, 1064=33...(9) HE22 GLN 101 - QB ALA 95 poor 19 93 30 69 3.6-9.9 447/1111=26, 3306/5.0=18...(6) HE22 GLN 105 - QB ALA 95 far 0 100 0 - 6.5-13.1 HE21 GLN 91 - QB ALA 395 far 0 65 0 - 8.2-51.2 HE22 GLN 105 - QB ALA 395 far 0 100 0 - 8.2-47.7 HE22 GLN 101 - QB ALA 395 far 0 93 0 - 8.2-49.7 HE22 GLN 71 - QB ALA 95 far 0 71 0 - 9.9-15.3 Violated in 9 structures by 0.65 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 97 98 100 99 1.7-3.5 3.6=87, 445/1111=57...(13) QD PHE 92 + QB ALA 95 OK 62 68 95 96 3.1-5.0 2.2/160=47, 3.7/1716=42...(12) HE22 GLN 59 - QB ALA 95 far 1 57 3 - 4.1-13.1 QD PHE 92 - QB ALA 395 far 0 68 0 - 6.7-32.4 HE22 GLN 59 - QB ALA 395 far 0 57 0 - 7.0-43.7 H LEU 96 - QB ALA 395 far 0 98 0 - 7.9-50.3 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 6 assignments used, quality = 1.00: QD PHE 50 + QB ALA 95 OK 100 100 100 100 1.6-3.1 278=97, 2.2/1723=50...(16) HD2 HIS 51 - QB ALA 95 far 12 97 13 - 2.5-6.7 QE PHE 92 - QB ALA 95 far 10 78 13 - 3.5-6.4 QD PHE 50 - QB ALA 395 far 2 100 3 - 3.2-35.0 HD2 HIS 51 - QB ALA 395 far 2 97 3 - 1.8-52.4 QE PHE 92 - QB ALA 395 far 0 78 0 - 5.2-30.8 Violated in 3 structures by 0.05 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 50 + QB ALA 95 OK 89 89 100 100 1.7-3.9 267=88, 2.2/278=85...(16) QE PHE 50 - QB ALA 395 far 4 89 5 - 3.7-36.4 Violated in 6 structures by 0.05 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 13 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.5 2.9=100 HE21 GLN 59 - QB ALA 95 far 2 97 3 - 2.5-12.2 H GLY 57 - QB ALA 395 far 2 96 3 - 4.2-48.5 H PHE 47 - QB ALA 95 far 2 78 3 - 3.8-10.3 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.5-8.8 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 6.3-10.1 HE21 GLN 59 - QB ALA 395 far 0 97 0 - 6.7-43.1 H GLY 57 - QB ALA 95 far 0 96 0 - 7.0-10.3 H LEU 122 - QB ALA 395 far 0 89 0 - 7.3-38.5 H PHE 47 - QB ALA 395 far 0 78 0 - 7.9-44.9 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 8.2-51.9 H ALA 95 - QB ALA 395 far 0 93 0 - 8.3-51.6 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 8.7-48.8 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 6 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.7-4.6 1177=80, 431/1111=75...(14) H ALA 61 - QB ALA 95 far 4 81 5 - 5.0-9.0 H ALA 117 - QB ALA 395 far 2 99 3 - 4.0-42.0 H GLU 90 - QB ALA 95 far 0 81 0 - 6.0-8.6 H ALA 61 - QB ALA 395 far 0 81 0 - 7.6-48.9 H ALA 117 - QB ALA 95 far 0 99 0 - 9.3-16.6 Violated in 15 structures by 0.21 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 8 assignments used, quality = 0.97: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.3-5.6 3.6/1716=79, 3.0/3274=77...(15) HE1 HIS 51 + QB ALA 95 OK 37 96 45 87 3.1-8.8 5.3/8174=52, 5.3/2051=40...(4) HE1 HIS 51 - QB ALA 395 far 5 96 5 - 4.1-53.6 H LEU 62 - QB ALA 95 far 3 68 5 - 6.2-8.0 H GLN 64 - QB ALA 95 far 0 89 0 - 7.1-9.9 H LEU 62 - QB ALA 395 far 0 68 0 - 7.6-48.6 H LEU 93 - QB ALA 395 far 0 96 0 - 9.5-50.4 H GLN 64 - QB ALA 395 far 0 89 0 - 9.8-51.3 Violated in 6 structures by 0.06 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.95: H TYR 52 + QB ALA 95 OK 95 100 95 100 1.4-4.7 792=99, 151/1718=54...(13) H TYR 52 - QB ALA 395 far 5 100 5 - 2.4-52.5 H GLN 71 - QB ALA 95 far 0 98 0 - 9.2-14.7 Violated in 2 structures by 0.16 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 3.7-5.6 3.0/1716=93...(14) H PHE 92 - QB ALA 395 far 0 98 0 - 9.5-51.7 Violated in 1 structures by 0.02 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.91: HB3 ARG 78 + QG2 VAL 77 OK 91 98 95 98 2.7-4.3 2.9/1730=49, 2776/2.1=46...(15) QG ARG 108 - QG2 VAL 77 far 7 98 8 - 3.0-33.6 ?HB3 LEU 73 - QG2 VAL 77 far 3 60 5 - 3.2-9.0 HG3 ARG 70 - QG2 VAL 77 far 2 98 3 - 4.8-8.3 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 5.4-9.1 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 7.4-19.0 QB ALA 117 - QG2 VAL 77 far 0 100 0 - 7.7-27.6 Violated in 18 structures by 0.49 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 11 assignments used, quality = 0.77: HG2 ARG 78 + QG2 VAL 77 OK 77 85 98 93 1.7-4.1 2.9/1729=41...(15) QE MET 83 - QG2 VAL 77 poor 19 73 50 51 2.1-8.3 1643/2694=17...(7) QB LEU 84 - QG2 VAL 77 far 5 99 5 - 3.9-9.8 HB2 LEU 86 - QG2 VAL 77 far 2 92 3 - 4.2-13.1 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 4.5-9.8 HB2 ARG 108 - QG2 VAL 77 far 0 93 0 - 4.6-36.5 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.5-9.5 HG LEU 89 - QG2 VAL 77 far 0 87 0 - 6.0-17.0 HG3 PRO 109 - QG2 VAL 77 far 0 100 0 - 7.2-34.0 HB2 LEU 62 - QG2 VAL 77 far 0 100 0 - 10.0-17.4 Violated in 3 structures by 0.14 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.84: QB GLU 76 + QG2 VAL 77 OK 84 100 85 99 2.5-5.1 2.5/8159=55, 3.9/1737=48...(14) QG PRO 75 - QG2 VAL 77 far 17 99 18 - 1.8-6.9 QB GLN 82 - QG2 VAL 77 far 17 99 18 - 1.9-8.8 HB2 GLU 81 - QG2 VAL 77 far 2 81 3 - 4.5-12.1 HB2 GLU 113 - QG2 VAL 77 far 0 73 0 - 5.4-37.7 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 5.8-8.9 HB2 PRO 109 - QG2 VAL 77 far 0 100 0 - 7.4-34.9 Violated in 16 structures by 0.46 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 5 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 7 95 8 - 2.9-9.5 HG3 GLU 81 - QG2 VAL 77 far 2 95 3 - 3.7-12.3 HG3 GLU 113 - QG2 VAL 77 far 0 89 0 - 4.5-37.9 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 7.3-22.9 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 108 - QG2 VAL 77 far 7 100 8 - 1.9-36.7 HD3 ARG 70 - QG2 VAL 77 far 2 76 3 - 4.6-9.6 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 7.2-11.5 Violated in 19 structures by 2.73 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 108 - QG2 VAL 77 far 7 100 8 - 2.6-36.0 HB2 PHE 47 - QG2 VAL 77 far 0 100 0 - 9.1-20.7 Violated in 18 structures by 6.99 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.76: HD2 PRO 75 + QG2 VAL 77 OK 76 99 78 99 3.7-8.8 3.6/2694=62, 310/1741=60...(6) HB3 SER 79 - QG2 VAL 77 poor 13 97 23 59 3.0-8.3 3.7/2766=52, 301/1738=14 HB3 SER 111 - QG2 VAL 77 far 9 95 10 - 3.7-38.2 HA GLN 71 - QG2 VAL 77 far 3 63 5 - 6.1-12.8 HA PRO 112 - QG2 VAL 77 far 0 65 0 - 7.6-34.8 Violated in 11 structures by 0.92 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.96: HA GLU 76 + QG2 VAL 77 OK 96 99 98 100 3.7-5.4 2.5/1731=81, 3.6/1737=73...(9) HA LEU 86 - QG2 VAL 77 far 2 97 3 - 5.6-13.2 HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 7.4-23.0 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 7.9-11.3 Violated in 17 structures by 0.26 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.7-2.5 1016/2.1=52, 1028=51...(18) H ALA 117 - QG2 VAL 77 far 0 63 0 - 9.0-33.0 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 3 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.5-3.4 1024/2.1=57, 295/1737=57...(17) H LEU 84 - QG2 VAL 77 far 5 99 5 - 4.2-8.9 H ARG 108 - QG2 VAL 77 far 0 73 0 - 7.0-33.7 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 = 0.66: H ARG 74 + QG2 VAL 77 OK 66 98 75 89 2.5-9.1 1004=60, 292/1741=50...(5) Violated in 16 structures by 1.41 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 2.9-4.6 294/1737=76, 3.1/1731=71...(13) Violated in 4 structures by 0.03 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 2 100 3 - 4.0-25.4 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 12 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.9-3.2 3.1=93, 3.0/931=44...(21) QG2 ILE 100 + QD2 LEU 96 OK 94 97 98 100 1.5-4.4 3465=81, 1609/2.1=63...(32) QD1 LEU 93 - QD2 LEU 96 far 13 73 18 - 3.2-7.1 QG1 VAL 88 - QD2 LEU 96 far 10 100 10 - 4.0-8.7 QG2 ILE 100 - QD2 LEU 396 far 7 97 8 - 2.2-24.0 QD1 LEU 118 - QD2 LEU 96 far 2 81 3 - 4.5-10.7 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 4.6-10.7 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 5.1-20.4 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 6.0-49.5 QD1 LEU 93 - QD2 LEU 396 far 0 73 0 - 6.1-22.6 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 6.8-19.8 QD2 LEU 86 - QD2 LEU 96 far 0 81 0 - 9.8-14.2 Violated in 1 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.87: QG1 VAL 119 + QD2 LEU 96 OK 87 100 88 100 1.7-7.9 3949=100, 3951/2.1=70...(18) QG1 VAL 119 - QD2 LEU 396 far 10 100 10 - 3.3-22.4 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 5.3-10.6 Violated in 10 structures by 0.78 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 11 assignments used, quality = 0.98: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 + QD2 LEU 96 OK 39 98 45 88 3.6-6.8 244/252=41, 233/240=36...(12) QB ALA 61 - QD2 LEU 396 far 0 98 0 - 5.9-24.7 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 6.0-15.3 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 6.5-51.8 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 6.6-14.0 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 7.1-13.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 7.4-14.6 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 7.9-44.8 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 8.0-46.9 HB2 ARG 124 - QD2 LEU 396 far 0 95 0 - 8.7-37.2 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 5 out of 16 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 92 100 93 100 1.9-5.8 4062/2.1=62, 3.0/1752=47...(35) HG3 GLN 101 + QD2 LEU 96 OK 89 99 90 100 1.6-6.3 4092/2.1=65, ~3503=44...(42) HB3 PRO 97 + QD2 LEU 96 OK 63 68 93 99 3.4-5.9 3.0/1751=69, 3.0/3327=64...(15) HB3 PRO 58 + QD2 LEU 96 OK 62 93 68 98 2.3-8.6 2140/1753=52...(18) QB GLU 99 + QD2 LEU 96 OK 26 92 38 76 4.1-7.5 2725/3472=46, 4.0/284=24...(6) HB3 PRO 97 - QD2 LEU 396 far 12 68 18 - 3.0-49.7 QB GLU 99 - QD2 LEU 396 far 11 92 13 - 3.1-29.7 HB2 GLN 101 - QD2 LEU 396 far 5 100 5 - 2.3-50.5 HG3 GLN 101 - QD2 LEU 396 far 5 99 5 - 4.3-50.6 HB3 PRO 58 - QD2 LEU 396 far 2 93 3 - 3.5-49.7 QG PRO 38 - QD2 LEU 96 far 0 92 0 - 6.4-24.6 HB3 PRO 38 - QD2 LEU 96 far 0 85 0 - 6.9-26.2 QG PRO 126 - QD2 LEU 396 far 0 99 0 - 7.8-23.2 HB2 GLU 125 - QD2 LEU 396 far 0 100 0 - 8.0-40.4 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 8.3-16.1 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 8.4-14.9 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 11 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 1.8-5.1 2.3/1751=86, 2.3/3327=80...(20) HB VAL 88 - QD2 LEU 96 far 12 83 15 - 4.5-11.6 HG2 PRO 97 - QD2 LEU 396 poor 9 85 25 40 2.9-49.0 3429/8329=14, 3411=12...(9) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 6.7-11.0 HB2 PRO 126 - QD2 LEU 396 far 0 98 0 - 7.0-36.8 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 7.0-25.0 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 7.4-29.0 HB2 LEU 87 - QD2 LEU 96 far 0 73 0 - 8.5-14.6 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.9-13.9 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.1-14.5 HB2 PRO 126 - QD2 LEU 96 far 0 98 0 - 9.8-18.7 Violated in 2 structures by 0.05 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.0-4.7 2.1/252=90, 2060=78...(14) QB TYR 52 - QD2 LEU 396 far 10 100 10 - 2.8-33.0 HB2 ASP 120 - QD2 LEU 396 far 6 85 8 - 3.2-45.6 HB2 ASP 120 - QD2 LEU 96 far 4 85 5 - 5.2-14.0 Violated in 9 structures by 0.21 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 19 assignments used, quality = 0.93: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 1.4-3.4 3413=66, 1.8/3327=66...(25) HA GLU 54 - QD2 LEU 96 far 10 65 15 - 4.4-9.2 HD3 PRO 58 - QD2 LEU 96 far 10 97 10 - 1.8-9.2 HD2 PRO 97 - QD2 LEU 396 far 9 93 10 - 4.0-51.0 HD3 PRO 58 - QD2 LEU 396 far 7 97 8 - 4.4-49.4 HA3 GLY 94 - QD2 LEU 96 far 5 90 5 - 4.4-8.0 HA GLU 54 - QD2 LEU 396 far 3 65 5 - 4.6-51.8 HA VAL 104 - QD2 LEU 96 far 2 99 3 - 5.2-9.1 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 6.0-10.1 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 6.1-47.8 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.2-13.7 HA3 GLY 94 - QD2 LEU 396 far 0 90 0 - 8.2-46.5 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.3-16.1 HA ARG 66 - QD2 LEU 96 far 0 100 0 - 8.3-13.9 HD2 PRO 126 - QD2 LEU 396 far 0 87 0 - 8.5-39.3 HD2 PRO 126 - QD2 LEU 96 far 0 87 0 - 9.1-16.6 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 9.1-50.2 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.7-45.7 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 9.7-47.5 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.5-4.7 3500/2.1=95, 3502=82...(32) HA GLN 101 - QD2 LEU 396 far 7 99 8 - 3.7-51.0 Violated in 1 structures by 0.01 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.72: QD2 LEU 96 + QG2 VAL 119 OK 72 100 73 100 1.9-7.4 3949/2.1=71, 2.1/1754=66...(21) QD2 LEU 96 - QG2 VAL 419 far 12 100 13 - 1.8-22.2 Violated in 17 structures by 1.13 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 96 + QG2 VAL 119 OK 73 95 78 100 1.7-7.5 2.1/1753=68, 3319/2.1=67...(17) QD1 LEU 96 - QG2 VAL 419 far 9 95 10 - 1.5-22.2 Violated in 18 structures by 1.18 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 12 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 82 100 85 96 1.6-12.4 2.3/1760=33, 2.3/2140=33...(21) HG2 PRO 58 - QG2 VAL 419 far 17 100 18 - 1.7-50.4 HG2 PRO 97 - QG2 VAL 119 poor 13 87 28 55 1.7-12.1 243/250=21, 231/238=16...(7) HG2 PRO 97 - QG2 VAL 419 far 4 87 5 - 2.6-50.1 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 4.8-49.7 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 5.2-10.8 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 5.3-33.0 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.0-11.0 HG3 GLU 114 - QG2 VAL 419 far 0 100 0 - 6.8-45.3 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 8.3-17.7 HB2 LEU 89 - QG2 VAL 419 far 0 100 0 - 9.1-41.2 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.60: QD ARG 123 + QG2 VAL 119 OK 60 85 73 97 1.9-8.1 4025=84, 4027/1761=42...(7) QD ARG 123 - QG2 VAL 419 far 8 85 10 - 4.1-31.1 Violated in 16 structures by 1.39 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.0-3.2 3.2=100 HA VAL 119 - QG2 VAL 419 far 2 89 3 - 4.5-47.9 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 2 out of 16 assignments used, quality = 0.86: HD3 PRO 58 + QG2 VAL 119 OK 79 93 85 100 2.1-11.0 2156=71, 1.8/1760=68...(19) HD2 PRO 97 + QG2 VAL 119 OK 34 97 40 88 2.7-11.0 3413/1753=44...(10) HD3 PRO 58 - QG2 VAL 419 far 16 93 18 - 2.8-51.2 HD2 PRO 97 - QG2 VAL 419 far 10 97 10 - 3.1-48.2 HA GLU 54 - QG2 VAL 119 far 7 100 8 - 4.6-11.0 HD3 PRO 98 - QG2 VAL 419 far 7 99 8 - 4.0-50.8 HA GLU 54 - QG2 VAL 419 far 2 100 3 - 4.7-50.1 HD3 PRO 98 - QG2 VAL 119 far 2 99 3 - 3.6-15.7 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 7.0-16.1 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 7.5-11.6 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.7-13.7 HA2 GLY 110 - QG2 VAL 119 far 0 97 0 - 8.5-13.0 HD3 PRO 112 - QG2 VAL 419 far 0 76 0 - 9.2-42.0 HA2 GLY 110 - QG2 VAL 419 far 0 97 0 - 9.5-43.7 HD2 PRO 126 - QG2 VAL 419 far 0 99 0 - 9.6-42.2 HA ARG 66 - QG2 VAL 119 far 0 60 0 - 9.7-20.9 Violated in 9 structures by 0.62 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 2 out of 9 assignments used, quality = 0.95: HA ALA 116 + QG2 VAL 119 OK 93 93 100 100 1.6-4.0 3960/2.1=80, 3959/2.1=53...(15) HA ALA 115 + QG2 VAL 119 OK 22 68 50 64 2.8-6.9 3883/2.1=28, 3.6/980=24...(6) HD2 PRO 98 - QG2 VAL 419 far 9 95 10 - 4.0-49.8 HD2 PRO 98 - QG2 VAL 119 far 2 95 3 - 4.3-15.5 HA ALA 116 - QG2 VAL 419 far 2 93 3 - 3.3-49.2 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 5.6-48.2 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 6.9-16.6 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 7.1-42.4 HA LEU 65 - QG2 VAL 119 far 0 99 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 10 assignments used, quality = 0.84: HD2 PRO 58 + QG2 VAL 119 OK 84 99 85 100 1.8-12.3 1.8/2156=72, 2145=70...(15) HD2 PRO 58 - QG2 VAL 419 far 17 99 18 - 2.7-50.7 HA LEU 96 - QG2 VAL 119 poor 17 85 20 - 4.8-10.8 HA LEU 96 - QG2 VAL 419 far 8 85 10 - 2.9-46.5 HA GLU 114 - QG2 VAL 419 far 2 100 3 - 4.6-48.1 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.0-45.2 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.2-9.3 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.3-11.9 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 7.9-20.0 HA GLU 85 - QG2 VAL 119 far 0 96 0 - 9.5-19.8 Violated in 4 structures by 1.06 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.7-4.8 3.0/806=65, 4027/4025=55...(12) HA ASP 120 - QG2 VAL 419 far 7 89 8 - 4.2-47.7 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 7.0-12.5 HA GLU 125 - QG2 VAL 419 far 0 98 0 - 9.9-41.8 Violated in 5 structures by 0.11 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 6 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 67 100 93 73 1.8-5.0 2.1/1768=41, 3.0/894=28...(9) HA ALA 61 - QG2 THR 356 far 2 100 3 - 3.7-53.0 HB THR 56 - QG2 THR 356 far 2 81 3 - 3.5-56.0 HA ARG 123 - QG2 THR 56 far 0 92 0 - 6.9-17.8 HA ARG 123 - QG2 THR 356 far 0 92 0 - 8.9-42.5 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 13 assignments used, quality = 0.87: HA GLU 54 + QG2 THR 56 OK 72 100 73 100 4.3-7.0 2183/236=73, 813/818=61...(10) HD3 PRO 58 + QG2 THR 56 OK 53 81 70 94 4.0-7.7 4.8/827=62, 859/865=50...(5) HD2 PRO 97 - QG2 THR 56 poor 16 87 28 68 4.6-9.7 3423/236=40, 3426/248=39...(5) HA GLU 54 - QG2 THR 356 far 7 100 8 - 3.8-52.9 HD3 PRO 98 - QG2 THR 356 far 2 100 3 - 4.8-50.1 HA ARG 48 - QG2 THR 356 far 2 100 3 - 6.2-45.0 HD3 PRO 58 - QG2 THR 356 far 0 81 0 - 6.8-50.5 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 6.8-52.0 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 7.2-13.8 QA GLY 128 - QG2 THR 56 far 0 100 0 - 7.5-22.5 HA ARG 48 - QG2 THR 56 far 0 100 0 - 8.7-14.7 HD2 PRO 40 - QG2 THR 56 far 0 98 0 - 8.9-24.1 HD2 PRO 126 - QG2 THR 56 far 0 93 0 - 9.8-21.4 Violated in 6 structures by 0.32 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.6-3.8 2229=72, 1.8/2231=68...(19) HG3 GLU 60 - QG2 THR 356 far 2 81 3 - 5.0-55.7 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.8-8.8 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 5.9-50.3 HB2 PRO 98 - QG2 THR 356 far 0 73 0 - 5.9-49.1 QG GLN 105 - QG2 THR 356 far 0 71 0 - 7.0-35.5 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 7.2-11.0 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 8.2-52.4 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 8.4-13.0 HG2 GLU 67 - QG2 THR 356 far 0 100 0 - 8.9-47.7 Violated in 2 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 11 assignments used, quality = 0.98: QG GLU 53 + QG2 THR 56 OK 92 100 93 100 1.7-6.1 2078=71, 2.5/2081=45...(22) HB2 GLU 60 + QG2 THR 56 OK 74 76 98 100 1.6-4.5 1.8/2233=62, 2236=56...(22) HB3 GLN 64 - QG2 THR 56 poor 16 99 25 64 3.6-8.4 4.6/1772=33, 4.6/1770=28...(5) QG GLU 53 - QG2 THR 356 far 7 100 8 - 2.2-37.8 HB2 GLU 60 - QG2 THR 356 far 2 76 3 - 5.0-53.4 QG GLU 90 - QG2 THR 356 far 0 98 0 - 6.1-28.8 HB3 GLN 64 - QG2 THR 356 far 0 99 0 - 7.0-50.4 QB GLU 67 - QG2 THR 56 far 0 65 0 - 7.4-10.8 QB GLU 67 - QG2 THR 356 far 0 65 0 - 8.0-31.6 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 8.6-11.7 HB2 LEU 68 - QG2 THR 356 far 0 93 0 - 8.9-45.0 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 12 assignments used, quality = 0.99: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.6-4.3 2233=72, 1.8/2236=61...(20) HB2 GLU 53 + QG2 THR 56 OK 63 78 83 98 1.8-5.5 2.5/2078=51, 1.8/2081=51...(16) QB GLU 54 - QG2 THR 356 far 6 78 8 - 1.8-36.3 HB2 GLU 53 - QG2 THR 356 far 2 78 3 - 4.7-56.1 HG LEU 93 - QG2 THR 356 far 0 100 0 - 5.2-52.0 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.3-7.2 HB3 GLU 60 - QG2 THR 356 far 0 98 0 - 5.5-54.2 QB ARG 123 - QG2 THR 56 far 0 78 0 - 6.8-14.4 QB ARG 123 - QG2 THR 356 far 0 78 0 - 7.3-27.8 HB3 PRO 98 - QG2 THR 356 far 0 99 0 - 7.3-50.6 HB2 GLU 113 - QG2 THR 56 far 0 81 0 - 9.0-20.6 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 9.1-52.3 Violated in 4 structures by 0.03 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 15 assignments used, quality = 0.75: QB ALA 61 + QG2 THR 56 OK 75 76 100 99 1.6-4.2 1600=54, 2.9/894=49...(15) QB ALA 61 - QG2 THR 356 far 2 76 3 - 1.4-27.9 HB2 LEU 93 - QG2 THR 356 far 0 93 0 - 5.4-49.7 QB ARG 46 - QG2 THR 56 far 0 99 0 - 5.6-14.8 HB3 GLU 125 - QG2 THR 56 far 0 85 0 - 7.5-18.7 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 7.8-19.2 HG LEU 122 - QG2 THR 356 far 0 87 0 - 7.9-44.2 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 8.0-50.5 HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 8.5-51.0 QB ARG 46 - QG2 THR 356 far 0 99 0 - 9.0-26.2 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 9.2-20.0 HG LEU 122 - QG2 THR 56 far 0 87 0 - 9.4-15.6 HB2 ARG 124 - QG2 THR 56 far 0 85 0 - 9.5-21.7 HB3 ARG 103 - QG2 THR 56 far 0 100 0 - 9.5-17.5 HB2 LEU 93 - QG2 THR 56 far 0 93 0 - 9.9-15.0 Violated in 3 structures by 0.05 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 2.2-5.6 236=100, 233/1768=83...(15) QE TYR 52 - QG2 THR 356 far 5 100 5 - 4.6-35.8 Violated in 7 structures by 0.18 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.97: HE22 GLN 64 + QG2 THR 56 OK 97 99 98 100 1.8-4.9 928=93, 1.7/1772=93...(15) HZ PHE 92 - QG2 THR 56 far 10 65 15 - 4.9-9.3 HE22 GLN 64 - QG2 THR 356 far 0 99 0 - 5.9-52.8 HZ PHE 92 - QG2 THR 356 far 0 65 0 - 7.2-50.8 Violated in 3 structures by 0.29 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 5 assignments used, quality = 0.00: H ILE 100 - QG2 THR 356 far 0 90 0 - 7.0-49.3 QE PHE 47 - QG2 THR 56 far 0 76 0 - 7.8-11.1 QE PHE 47 - QG2 THR 356 far 0 76 0 - 8.1-30.2 H ILE 100 - QG2 THR 56 far 0 90 0 - 8.1-13.6 H ARG 103 - QG2 THR 356 far 0 97 0 - 9.1-48.1 Violated in 20 structures by 3.31 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.70: HE21 GLN 64 + QG2 THR 56 OK 70 76 95 96 1.8-5.3 1.7/1770=55, 919=41...(13) HE21 GLN 64 - QG2 THR 356 far 2 76 3 - 5.0-53.0 H PHE 47 - QG2 THR 56 far 0 71 0 - 7.8-15.7 H PHE 47 - QG2 THR 356 far 0 71 0 - 9.3-42.3 Violated in 4 structures by 0.30 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 9 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.7-3.6 4.0=79, 3.0/111=68...(14) H HIS 51 - QG2 THR 56 far 10 83 13 - 2.9-9.6 H ALA 63 - QG2 THR 56 far 9 89 10 - 5.0-6.7 H THR 56 - QG2 THR 356 far 3 60 5 - 2.7-55.0 H ALA 63 - QG2 THR 356 far 2 89 3 - 2.4-52.4 H HIS 51 - QG2 THR 356 far 2 83 3 - 4.4-49.8 H ALA 117 - QG2 THR 356 far 0 92 0 - 9.0-47.1 H GLU 90 - QG2 THR 356 far 0 100 0 - 9.5-47.1 H ALA 117 - QG2 THR 56 far 0 92 0 - 9.6-19.9 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 9 assignments used, quality = 0.97: H LEU 62 + QG2 THR 56 OK 88 90 98 100 4.1-6.5 3.7/1768=80, 173/894=76...(10) H GLN 64 + QG2 THR 56 OK 66 99 88 76 4.8-6.7 6.5/1772=41, 6.5/1770=38...(5) HE1 HIS 51 + QG2 THR 56 OK 38 78 58 85 3.6-9.5 258/2078=51, 260/2081=45...(4) HE1 HIS 51 - QG2 THR 356 far 10 78 13 - 2.6-52.5 H GLN 64 - QG2 THR 356 far 2 99 3 - 4.6-51.0 H LEU 62 - QG2 THR 356 far 2 90 3 - 2.3-53.4 H LEU 93 - QG2 THR 356 far 0 100 0 - 7.5-50.0 H LEU 93 - QG2 THR 56 far 0 100 0 - 8.6-13.1 H LEU 45 - QG2 THR 356 far 0 71 0 - 9.2-39.4 Violated in 2 structures by 0.02 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 5 assignments used, quality = 0.98: H GLU 53 + QG2 THR 56 OK 94 95 100 99 1.7-5.2 3.8/2081=61, 801/2078=61...(11) H GLU 54 + QG2 THR 56 OK 71 100 73 98 4.2-6.7 4.5/2078=58, 4.7/2081=51...(9) H GLU 54 - QG2 THR 356 far 10 100 10 - 2.8-55.0 H GLU 53 - QG2 THR 356 far 2 95 3 - 5.3-53.7 H ARG 44 - QG2 THR 56 far 0 97 0 - 9.8-18.3 Violated in 1 structures by 0.02 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 2.0-5.4 865=96, 862/2233=67...(11) H GLU 60 - QG2 THR 356 far 2 99 3 - 3.8-52.3 H GLY 39 - QG2 THR 56 far 0 99 0 - 8.5-25.7 H CYS 69 - QG2 THR 56 far 0 100 0 - 9.8-13.0 H GLN 105 - QG2 THR 356 far 0 98 0 - 9.8-49.6 Violated in 7 structures by 0.22 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 30 39 100 78 2.7-3.2 1915/2.1=13...(22) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.8-12.9 HB3 ARG 44 - QD2 LEU 373 far 0 96 0 - 5.9-42.8 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.7-3.2 1894=78, 1895/2.1=75...(17) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.5-3.5 3134=87, 2.1/3133=57...(34) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 5.8-9.2 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.4-10.7 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 = 0.33: ?HB3 LEU 73 + QD2 LEU 73 OK 33 87 100 38 2.7-3.2 998/1001=11, 1076/1072=9...(6) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 6.3-10.6 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 8.5-13.1 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 3 out of 14 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 1.6-3.5 2937=71, 1635/2.1=57...(31) HB2 LEU 86 + QD2 LEU 73 OK 81 98 85 98 2.3-5.1 3.1/3068=57, 1.8/3065=47...(16) QB LEU 84 + QD2 LEU 73 OK 50 87 58 100 3.7-5.4 2.3/3067=59, 2938=48...(32) HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.1-12.3 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 5.2-7.4 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 5.4-8.5 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 6.3-19.8 HB2 ARG 108 - QD2 LEU 73 far 0 97 0 - 6.5-31.9 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 7.3-31.3 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 7.7-10.1 HB3 GLU 41 - QD2 LEU 373 far 0 75 0 - 8.6-43.6 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.8-16.0 HG3 PRO 109 - QD2 LEU 73 far 0 72 0 - 9.9-29.5 HB2 LEU 62 - QD2 LEU 73 far 0 81 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.7-3.2 238=92, 1922/2.1=50...(36) HD2 ARG 70 - QD2 LEU 73 far 5 99 5 - 4.3-8.8 QD ARG 46 - QD2 LEU 373 far 0 79 0 - 6.0-32.8 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 7.2-14.1 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 1.9-4.1 2973=91, 3062/3068=64...(24) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 5.5-20.5 HD3 PRO 40 - QD2 LEU 373 far 0 79 0 - 8.7-40.1 HD2 PRO 109 - QD2 LEU 73 far 0 91 0 - 9.6-29.6 Violated in 3 structures by 0.02 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 4 assignments used, quality = 0.87: HA LEU 86 + QD2 LEU 73 OK 87 89 98 100 4.5-5.9 4.0/3068=88, 3.0/1101=86...(9) HA GLU 76 - QD2 LEU 73 far 9 93 10 - 5.2-10.0 HA GLU 67 - QD2 LEU 73 far 2 99 3 - 6.7-9.2 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 7.1-20.3 Violated in 16 structures by 0.39 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: HD1 TRP 72 + QD2 LEU 73 OK 95 96 100 100 2.7-4.7 227=88, 225/3068=59...(15) H LEU 86 + QD2 LEU 73 OK 72 72 100 100 3.1-4.3 1101=73, 4.4/3068=56...(17) HZ PHE 47 - QD2 LEU 73 far 2 92 3 - 4.9-16.8 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 6.6-45.8 Violated in 1 structures by 0.01 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 3 out of 6 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.2-3.3 198=99, 2.5/207=74...(25) H TRP 72 + QD2 LEU 73 OK 68 70 100 98 4.0-5.5 4.7/106=49, 1341=48...(13) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.6-4.4 2.5/198=76, 2.4/218=70...(21) QE PHE 47 - QD2 LEU 73 poor 16 100 38 43 4.8-14.3 318/3133=20, 1926/2.1=15...(5) QE PHE 47 - QD2 LEU 373 far 0 100 0 - 6.0-30.5 H GLU 67 - QD2 LEU 73 far 0 87 0 - 7.0-9.6 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 3 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.2-4.8 1102=100, 1106/3134=77...(15) H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.0-14.1 H ARG 46 - QD2 LEU 373 far 0 67 0 - 8.6-47.4 Violated in 3 structures by 0.02 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.8-4.1 106=99, 1928/2.1=77...(18) H ARG 78 - QD2 LEU 73 far 0 59 0 - 5.5-10.4 H ARG 108 - QD2 LEU 73 far 0 84 0 - 8.9-29.6 Violated in 4 structures by 0.05 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 3.7-4.8 1001=100, 3.6/1783=87...(12) H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.6-12.1 H ARG 48 - QD2 LEU 373 far 0 87 0 - 8.8-46.7 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 1.8-3.8 262=99, 2.8/198=88...(22) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 9 assignments used, quality = 0.96: H ALA 42 + QB ALA 42 OK 91 100 100 91 2.0-2.1 700=87, 4.6/698=15...(6) H ALA 43 + QB ALA 42 OK 57 78 100 73 2.4-3.1 3.6=44, 4.6/700=18...(7) H VAL 119 - QB ALA 402 far 0 43 0 - 4.6-49.5 H VAL 119 - QB ALA 102 far 0 43 0 - 5.6-13.8 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.3-11.8 H ALA 42 - QB ALA 342 far 0 100 0 - 8.2-46.8 H ALA 43 - QB ALA 342 far 0 78 0 - 8.8-48.0 H GLU 85 - QB ALA 102 far 0 64 0 - 8.9-20.1 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 9.8-46.5 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 9 assignments used, quality = 0.56: H GLN 101 + QB ALA 102 OK 56 61 100 92 4.3-5.1 457/2.9=66, 3438/3448=36...(7) H GLN 101 - QB ALA 402 far 6 61 10 - 3.8-49.4 H GLN 59 - QB ALA 402 far 4 52 8 - 4.8-50.0 H GLY 127 - QB ALA 102 far 1 52 3 - 4.9-21.6 H ALA 116 - QB ALA 402 far 0 67 0 - 6.0-48.3 H ALA 116 - QB ALA 102 far 0 67 0 - 7.0-14.6 H GLY 127 - QB ALA 402 far 0 52 0 - 7.2-40.5 H LEU 68 - QB ALA 42 far 0 100 0 - 9.2-13.3 H LEU 89 - QB ALA 102 far 0 67 0 - 9.6-16.2 Violated in 20 structures by 0.70 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 2 out of 11 assignments used, quality = 0.96: H ARG 103 + QB ALA 102 OK 95 97 100 97 2.6-3.0 242=83, 3.0/3558=41...(11) H ILE 100 + QB ALA 102 OK 25 100 40 63 4.1-5.9 230/2.9=24, 242=14...(9) H ILE 100 - QB ALA 402 far 5 100 5 - 3.3-51.5 H ARG 103 - QB ALA 402 far 5 97 5 - 3.2-51.6 H TRP 72 - QB ALA 42 far 0 47 0 - 7.1-12.5 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.9-11.2 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.1-15.3 QE PHE 47 - QB ALA 102 far 0 100 0 - 9.4-17.7 QE PHE 47 - QB ALA 342 far 0 67 0 - 9.6-24.5 QE PHE 47 - QB ALA 402 far 0 100 0 - 9.8-24.0 HZ2 TRP 72 - QB ALA 342 far 0 67 0 - 9.9-44.5 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 7 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.4 2.9=100 H ALA 102 - QB ALA 402 far 5 99 5 - 4.1-50.4 H LEU 45 - QB ALA 42 far 4 47 8 - 4.1-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 4.7-6.7 H LEU 62 - QB ALA 402 far 0 57 0 - 5.8-46.3 H GLY 106 - QB ALA 402 far 0 76 0 - 6.6-50.3 H LEU 45 - QB ALA 342 far 0 47 0 - 9.0-44.4 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 3 out of 15 assignments used, quality = 0.97: QG GLN 105 + QB ALA 102 OK 78 78 100 99 1.9-5.6 ~1587=55, 1588/2.1=51...(10) HG2 GLN 101 + QB ALA 102 OK 77 100 78 99 3.1-6.0 1.8/4091=53, 4097=39...(15) HB2 PRO 98 + QB ALA 102 OK 42 81 70 74 3.7-6.0 2.3/3448=56, ~3437=32, ~484=13 HG2 GLN 101 - QB ALA 402 far 5 100 5 - 3.1-48.7 HB2 PRO 58 - QB ALA 402 far 5 92 5 - 2.9-49.0 QG GLN 105 - QB ALA 402 far 2 78 3 - 5.1-31.2 HG3 GLU 60 - QB ALA 402 far 0 73 0 - 5.8-48.2 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 5.9-52.6 HG2 GLU 85 - QB ALA 102 far 0 96 0 - 6.3-19.0 HG2 GLU 60 - QB ALA 402 far 0 63 0 - 6.7-48.1 HB2 PRO 98 - QB ALA 42 far 0 47 0 - 8.5-26.8 HG2 GLN 101 - QB ALA 42 far 0 66 0 - 8.8-24.8 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.8-19.2 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 9.7-42.9 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.7-14.0 Violated in 4 structures by 0.03 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 14 assignments used, quality = 0.82: QD ARG 46 + QB ALA 42 OK 62 99 88 72 1.9-7.7 694/3.6=42, 1580/4.9=27...(4) QD ARG 103 + QB ALA 102 OK 52 66 90 87 1.9-5.7 445/3558=59, 3560/3.6=46...(4) QD ARG 103 - QB ALA 402 far 7 66 10 - 2.7-32.0 HD3 PRO 97 - QB ALA 402 far 6 61 10 - 3.3-48.9 QD ARG 124 - QB ALA 102 far 1 38 3 - 5.5-16.9 QD ARG 124 - QB ALA 402 far 0 38 0 - 6.4-25.7 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.5-8.5 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 6.5-11.5 HB2 PHE 50 - QB ALA 42 far 0 96 0 - 8.6-14.7 HA LEU 73 - QB ALA 42 far 0 96 0 - 8.7-16.5 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.2-14.3 QD ARG 46 - QB ALA 342 far 0 99 0 - 9.3-29.4 HD3 PRO 97 - QB ALA 42 far 0 97 0 - 9.4-22.6 HB2 PHE 50 - QB ALA 402 far 0 60 0 - 9.5-40.3 Violated in 6 structures by 0.09 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 8 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.6-3.9 3.6=100 HB3 LEU 68 - HD3 ARG 44 far 5 92 5 - 5.9-11.8 ?HB3 LEU 73 - HD3 ARG 44 far 1 58 3 - 6.1-13.2 HB2 ARG 44 - HD3 ARG 344 far 0 63 0 - 7.4-75.4 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 8.0-38.9 HB3 ARG 78 - HD3 ARG 44 far 0 100 0 - 9.2-20.9 HB3 LEU 68 - HD3 ARG 344 far 0 92 0 - 9.7-74.2 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 6 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 2 85 3 - 6.1-13.2 HG2 ARG 44 - HD3 ARG 344 far 0 95 0 - 6.7-77.2 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 7.6-10.8 QD2 LEU 65 - HD3 ARG 344 far 0 85 0 - 8.6-42.3 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 6 assignments used, quality = 0.97: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-3.9 3.6=100 QD1 LEU 73 + HD3 ARG 44 OK 57 100 85 67 4.4-9.9 195/186=26, 261/1836=24...(6) QD1 LEU 73 - HD3 ARG 344 far 2 100 3 - 6.1-40.2 HB3 ARG 44 - HD3 ARG 344 far 2 92 3 - 6.3-75.2 ?HB3 LEU 73 - HD3 ARG 44 far 2 39 5 - 6.1-13.2 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-2.7 3.0=100 HG3 ARG 44 - HD3 ARG 344 far 2 100 3 - 5.6-76.4 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 5 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 ARG 44 - HD3 ARG 344 far 0 97 0 - 8.0-76.4 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.1-15.9 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 8.7-14.2 HD3 ARG 70 - HD3 ARG 44 far 0 60 0 - 9.4-15.6 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 7 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 2 92 3 - 5.0-10.3 HB3 ASP 37 - HD2 ARG 44 far 2 76 3 - 5.5-17.0 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 7.9-18.3 HD3 ARG 44 - HD2 ARG 344 far 0 99 0 - 8.0-76.4 HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 8.3-72.9 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 8 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.0-4.0 3.6=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 6.5-13.0 HB2 ARG 44 - HD2 ARG 344 far 0 71 0 - 7.2-75.9 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 8.3-40.0 HB3 LEU 68 - HD2 ARG 344 far 0 96 0 - 9.7-75.6 HB3 LYS 80 - HD2 ARG 44 far 0 60 0 - 9.9-19.8 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 11 87 13 - 4.9-11.8 HB3 ARG 44 - HB2 ARG 344 far 0 100 0 - 7.2-75.1 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 8.0-42.1 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 3 out of 7 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 33 68 63 76 5.0-12.5 5.3/256=34, 2643/4.0=34...(6) QB PRO 40 + HB2 ARG 44 OK 26 100 45 57 4.7-8.2 1812/1.8=19, 251/256=14...(6) HA ARG 44 - HB2 ARG 344 far 2 100 3 - 5.5-75.2 HG2 GLN 64 - HB2 ARG 344 far 2 97 3 - 6.4-70.2 HB3 TRP 72 - HB2 ARG 344 far 0 68 0 - 6.6-74.8 QB PRO 40 - HB2 ARG 344 far 0 100 0 - 6.7-55.4 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.0-4.0 3.6=100 HD2 ARG 44 - HB2 ARG 344 far 0 98 0 - 7.2-75.9 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 3 assignments used, quality = 0.93: HB3 PHE 47 + HA ARG 44 OK 93 100 95 98 2.2-6.8 1.8/1810=70, 4.1/1846=53...(9) HB3 PHE 47 - HA ARG 344 far 2 100 3 - 5.7-76.8 HD3 ARG 66 - HA ARG 44 far 0 99 0 - 9.5-17.0 Violated in 3 structures by 0.12 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.85: HB2 PHE 47 + HA ARG 44 OK 82 99 85 96 1.9-6.9 1.8/1809=71, 674/1846=49...(9) QD ARG 46 + HA ARG 44 OK 21 71 43 69 4.5-7.1 5.3/663=41, 712/3.0=35...(4) HB2 PHE 50 - HA ARG 44 far 2 83 3 - 6.0-10.4 HB2 PHE 47 - HA ARG 344 far 0 99 0 - 7.1-76.3 QD ARG 46 - HA ARG 344 far 0 71 0 - 8.7-57.7 HB2 PHE 50 - HA ARG 344 far 0 83 0 - 9.0-75.0 Violated in 9 structures by 0.26 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 7 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 4 89 5 - 5.3-11.7 HB2 ARG 44 - HB3 ARG 344 far 0 100 0 - 7.2-75.1 HB3 LEU 68 - HB3 ARG 344 far 0 89 0 - 7.8-73.6 HG3 ARG 78 - HB3 ARG 44 far 0 85 0 - 9.6-23.7 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 7 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 45 68 73 90 3.5-10.7 2643/4.0=33, 4.2/210=23...(12) QB PRO 40 + HB3 ARG 44 OK 43 100 68 63 3.5-8.9 1567/226=18, 703/708=14...(8) QB PRO 40 - HB3 ARG 344 far 2 100 3 - 5.4-53.9 HA ARG 44 - HB3 ARG 344 far 2 100 3 - 5.4-74.9 HG2 GLN 64 - HB3 ARG 344 far 2 97 3 - 6.3-70.0 HB3 TRP 72 - HB3 ARG 344 far 2 68 3 - 5.1-73.5 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 2 out of 7 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-3.9 3.6=100 HB2 CYS 69 + HB3 ARG 44 OK 22 92 60 40 4.2-9.7 200/206=14, 1149/3.0=14...(4) HD3 ARG 44 - HB3 ARG 344 far 2 99 3 - 6.3-75.2 HB3 ASP 37 - HB3 ARG 44 far 2 76 3 - 6.2-15.6 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 7.2-18.3 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 7.3-12.9 HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 8.2-70.8 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 44 - HB3 ARG 344 far 2 100 3 - 4.9-75.7 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 5 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 ARG 44 - HD2 ARG 344 far 0 100 0 - 6.7-77.7 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 6.9-11.2 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 2 assignments used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 44 - HD2 ARG 344 far 2 99 3 - 5.9-77.8 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 0 out of 11 assignments used, quality = 0.00: HB2 LEU 86 - HD2 ARG 44 poor 17 85 20 - 3.1-16.7 QE MET 83 - HD2 ARG 44 far 3 63 5 - 4.5-14.4 HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 6.2-8.8 QE MET 83 - HD2 ARG 344 far 0 63 0 - 6.6-42.9 HB2 LEU 86 - HD2 ARG 344 far 0 85 0 - 7.0-72.2 QD LYS 80 - HD2 ARG 44 far 0 100 0 - 7.2-19.9 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 8.7-16.2 HB2 LEU 45 - HD2 ARG 344 far 0 97 0 - 8.8-75.8 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 9.4-20.0 Violated in 18 structures by 1.79 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 5 assignments used, quality = 0.00: QB GLU 76 - HD2 ARG 44 far 0 93 0 - 7.1-16.9 QG PRO 75 - HD2 ARG 44 far 0 97 0 - 8.2-15.9 QB GLN 82 - HD2 ARG 44 far 0 78 0 - 8.6-20.1 QB ARG 70 - HD2 ARG 44 far 0 100 0 - 9.5-12.6 QB GLN 82 - HD2 ARG 344 far 0 78 0 - 9.7-54.1 Violated in 20 structures by 4.63 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 4 assignments used, quality = 0.00: HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 6.8-15.9 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 9.0-16.7 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 9.4-19.2 HG3 GLU 67 - HD3 ARG 344 far 0 87 0 - 9.8-72.4 Violated in 20 structures by 3.17 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 7 assignments used, quality = 0.98: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.4-3.0 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 42 73 90 64 4.2-12.2 195/199=33, 261/263=27...(4) HB3 ARG 44 - HG3 ARG 344 far 2 97 3 - 4.9-75.7 ?HB3 LEU 73 - HG3 ARG 44 far 2 43 5 - 6.2-15.6 QD1 LEU 73 - HG3 ARG 344 far 2 73 3 - 5.7-41.8 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 9.3-15.4 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 6 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 44 - HG3 ARG 344 far 2 99 3 - 5.8-77.7 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.3-10.3 QD2 LEU 65 - HG3 ARG 344 far 0 95 0 - 8.8-44.0 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 7 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - HG3 ARG 44 far 4 89 5 - 4.8-10.1 HB2 ARG 44 - HG3 ARG 344 far 2 100 3 - 5.7-75.9 ?HB3 LEU 73 - HG3 ARG 44 far 2 63 3 - 6.2-15.6 HB3 LEU 68 - HG3 ARG 344 far 0 89 0 - 8.3-76.2 HG3 ARG 78 - HG3 ARG 44 far 0 85 0 - 10.0-23.9 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 1 out of 12 assignments used, quality = 0.79: QB ALA 43 + HG3 ARG 44 OK 79 85 100 92 3.1-5.9 3.6/707=69, 1825/3.0=43...(7) HG LEU 45 - HG3 ARG 44 poor 17 71 40 60 4.7-8.8 1949/4.8=47, 1825/3.0=17 QB ALA 43 - HG3 ARG 344 far 4 85 5 - 1.8-46.2 QG ARG 48 - HG3 ARG 44 lone 3 63 73 7 3.0-8.5 1825/3.0=5, 686/4.8=2 HG LEU 45 - HG3 ARG 344 far 2 71 3 - 4.1-74.0 QG ARG 48 - HG3 ARG 344 far 2 63 3 - 6.0-59.7 ?HB3 LEU 73 - HG3 ARG 44 far 1 50 3 - 6.2-15.6 QB ALA 95 - HG3 ARG 44 far 0 78 0 - 7.4-13.0 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.7-18.9 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 8.1-56.7 QG ARG 66 - HG3 ARG 44 far 0 100 0 - 8.7-14.4 Violated in 4 structures by 0.05 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 12 assignments used, quality = 0.98: QB ALA 43 + HB3 ARG 44 OK 97 99 100 97 3.8-5.3 716/4.0=79, 1824/3.0=46...(10) HG LEU 45 + HB3 ARG 44 OK 38 95 58 70 3.2-8.2 1949/4.6=62, 722/708=11...(4) QG ARG 48 - HB3 ARG 44 lone 10 90 70 16 2.5-8.0 1988/206=7, 686/4.6=4...(5) QB ALA 43 - HB3 ARG 344 far 2 99 3 - 1.9-45.4 HG LEU 45 - HB3 ARG 344 far 2 95 3 - 6.0-75.9 QG ARG 48 - HB3 ARG 344 far 2 90 3 - 5.6-57.3 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 8.3-13.4 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 8.4-55.6 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 8.6-17.1 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 9.0-14.9 Violated in 3 structures by 0.01 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 8 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-2.7 3.0=100 HB2 CYS 69 - HG3 ARG 44 poor 19 92 65 31 4.8-11.6 186/199=12, 1813/3.0=12 HD3 ARG 44 - HG3 ARG 344 far 2 99 3 - 5.6-76.4 HB2 CYS 69 - HG3 ARG 344 far 2 92 3 - 5.8-73.5 HB3 ASP 37 - HG3 ARG 44 far 2 76 3 - 3.4-16.9 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 7.3-20.3 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 7.7-11.9 HG2 MET 83 - HG3 ARG 344 far 0 81 0 - 9.9-74.9 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 7 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-3.7 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 47 68 83 84 3.3-12.3 5.3/263=39, 6.5/199=34...(7) QB PRO 40 + HG3 ARG 44 OK 38 100 68 56 3.3-8.0 251/263=16, 1812/3.0=15...(6) HA ARG 44 - HG3 ARG 344 far 2 100 3 - 3.1-77.6 QB PRO 40 - HG3 ARG 344 far 2 100 3 - 5.2-54.7 HB3 TRP 72 - HG3 ARG 344 far 2 68 3 - 4.8-75.7 HG2 GLN 64 - HG3 ARG 344 far 0 97 0 - 8.8-72.6 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 7 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 44 - HG3 ARG 344 far 2 100 3 - 5.9-77.8 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.6-17.6 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 8.7-16.3 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 9.2-17.2 QD ARG 74 - HG3 ARG 344 far 0 98 0 - 9.4-55.2 HD3 PRO 75 - HG3 ARG 344 far 0 99 0 - 9.4-75.8 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 2 assignments used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 44 - HG2 ARG 344 far 2 100 3 - 5.8-77.7 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 2 out of 7 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.7 4.0=100 QB PRO 40 + HG2 ARG 44 OK 21 100 48 43 3.8-8.3 1827/1.8=16, 1812/3.0=15...(4) HB3 TRP 72 - HG2 ARG 44 poor 19 68 50 57 4.6-12.4 2643/4.9=27, 1827/1.8=20...(4) HA ARG 44 - HG2 ARG 344 far 2 100 3 - 4.0-76.9 HB3 TRP 72 - HG2 ARG 344 far 2 68 3 - 4.9-75.0 QB PRO 40 - HG2 ARG 344 far 0 100 0 - 6.4-56.1 HG2 GLN 64 - HG2 ARG 344 far 0 97 0 - 8.5-71.9 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 9 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 2 98 3 - 4.0-11.3 HB3 ASP 37 - HG2 ARG 44 far 2 60 3 - 4.1-17.0 HD3 ARG 44 - HG2 ARG 344 far 0 100 0 - 6.7-77.2 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 6.9-72.8 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 8.2-20.1 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.4-12.8 HG2 MET 83 - HG2 ARG 344 far 0 92 0 - 9.4-75.6 HB3 PHE 50 - HG2 ARG 344 far 0 100 0 - 9.6-75.8 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 6 assignments used, quality = 0.65: HD1 TRP 72 + HD3 ARG 44 OK 65 68 95 100 3.3-13.2 2.6/1836=76, 648/2.9=72...(10) H LEU 86 - HD3 ARG 44 far 7 95 8 - 5.8-16.0 HZ PHE 47 - HD3 ARG 44 far 6 76 8 - 5.6-10.6 HD1 TRP 72 - HD3 ARG 344 far 2 68 3 - 6.0-72.6 HZ PHE 47 - HD3 ARG 344 far 0 76 0 - 8.1-71.4 H LEU 86 - HD3 ARG 344 far 0 95 0 - 8.4-69.2 Violated in 6 structures by 0.55 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 6 assignments used, quality = 0.97: HH2 TRP 72 + HD3 ARG 44 OK 85 92 93 100 2.2-11.5 184/1.8=83, 2.5/186=75...(10) HZ2 TRP 72 + HD3 ARG 44 OK 80 87 93 100 1.9-13.1 185/1.8=81, 186=72...(13) QE PHE 47 - HD3 ARG 44 poor 14 93 25 62 4.5-8.2 ~1837=48, 1838/1.8=12...(5) QE PHE 47 - HD3 ARG 344 far 2 93 3 - 5.7-53.4 HH2 TRP 72 - HD3 ARG 344 far 2 92 3 - 3.8-74.1 HZ2 TRP 72 - HD3 ARG 344 far 2 87 3 - 2.6-73.5 Violated in 2 structures by 0.35 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 2.7-5.0 715/3.6=84, 5.9=74...(8) H ARG 44 - HD3 ARG 344 far 2 71 3 - 6.0-74.7 Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HE ARG 44 - HD3 ARG 344 far 2 100 3 - 5.3-75.6 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 2 assignments used, quality = 0.89: HE1 TRP 72 + HD3 ARG 44 OK 89 97 93 100 1.9-13.8 2.8/186=78, 2.6/1832=72...(14) HE1 TRP 72 - HD3 ARG 344 far 2 97 3 - 4.0-72.9 Violated in 2 structures by 0.52 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 - HD2 ARG 44 poor 20 99 73 28 3.4-8.5 2.2/1838=14, 303/3.0=7...(4) QD PHE 47 - HD2 ARG 344 far 2 99 3 - 5.9-56.1 Violated in 16 structures by 1.08 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 6 assignments used, quality = 0.98: HH2 TRP 72 + HD2 ARG 44 OK 85 92 93 100 2.0-12.7 2.5/185=74, 184=74...(8) HZ2 TRP 72 + HD2 ARG 44 OK 80 87 93 100 2.2-14.1 185=72, 186/1.8=71...(11) QE PHE 47 + HD2 ARG 44 OK 33 93 48 75 3.5-9.4 2.2/1837=68, 1843/5.3=9...(4) HH2 TRP 72 - HD2 ARG 344 far 2 92 3 - 5.5-75.5 HZ2 TRP 72 - HD2 ARG 344 far 2 87 3 - 4.1-74.9 QE PHE 47 - HD2 ARG 344 far 0 93 0 - 7.3-54.6 Violated in 2 structures by 0.26 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 HE ARG 44 - HD2 ARG 344 far 2 93 3 - 6.1-76.1 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 3 assignments used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.3-4.0 4.6=100 H LEU 45 - HB2 ARG 344 far 2 93 3 - 5.8-76.5 H GLN 64 - HB2 ARG 344 far 0 100 0 - 8.6-68.6 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 2 assignments used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 4.0=100 H ARG 44 - HB2 ARG 344 far 2 99 3 - 5.6-76.1 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 5 assignments used, quality = 0.57: HD1 TRP 72 + HA ARG 44 OK 43 87 50 99 3.0-14.0 54/3.0=74, 223/4.9=62...(13) HZ PHE 47 + HA ARG 44 OK 24 92 33 80 4.1-9.5 5.8/1809=43, 5.8/1810=36...(4) HD1 TRP 72 - HA ARG 344 far 2 87 3 - 5.6-74.7 H LEU 86 - HA ARG 44 far 0 100 0 - 8.5-15.3 HZ PHE 47 - HA ARG 344 far 0 92 0 - 9.7-72.9 Violated in 14 structures by 0.93 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 3 out of 7 assignments used, quality = 0.99: HZ2 TRP 72 + HA ARG 44 OK 91 99 93 99 3.9-13.3 199/4.0=70, 185/5.3=56...(12) QE PHE 47 + HA ARG 44 OK 84 97 95 91 2.1-7.6 4.4/1809=56, 4.4/1810=48...(9) H TRP 72 + HA ARG 44 OK 40 95 53 80 5.3-11.1 1652/4.9=65, 5.8/1842=27...(6) HZ2 TRP 72 - HA ARG 344 far 2 99 3 - 4.8-74.9 QE PHE 47 - HA ARG 344 far 0 97 0 - 7.3-54.8 H GLU 67 - HA ARG 44 far 0 60 0 - 7.4-13.1 H TRP 72 - HA ARG 344 far 0 95 0 - 7.7-73.1 Violated in 2 structures by 0.15 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.1-3.6 3.6=100 H LEU 45 - HA ARG 344 far 0 93 0 - 7.7-75.0 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 2 assignments used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 3.0=100 H ARG 44 - HA ARG 344 far 0 89 0 - 6.3-74.5 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 3 assignments used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 2.8-4.8 676=76, 397/663=73...(8) H PHE 47 - HA ARG 344 far 2 100 3 - 5.6-78.4 HE21 GLN 64 - HA ARG 344 far 0 100 0 - 8.2-71.4 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 2 assignments used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.6-5.0 663=99, 126/3.6=92...(8) H ARG 46 - HA ARG 344 far 2 99 3 - 6.7-76.1 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 3 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.8-4.3 4.6=100 H LEU 45 - HB3 ARG 344 far 2 100 3 - 6.3-74.8 H GLN 64 - HB3 ARG 344 far 0 76 0 - 8.5-68.4 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 2 assignments used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.5 4.0=100 H ARG 44 - HB3 ARG 344 far 2 100 3 - 5.2-74.4 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 2.3-5.3 4.8=100 H LEU 45 - HG2 ARG 344 far 2 100 3 - 5.5-77.3 Violated in 3 structures by 0.01 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 3.2-5.2 147/147=74, 186/2.9=68...(17) HZ PHE 92 + HA LEU 62 OK 25 63 43 96 4.6-8.2 2.2/112=54, ~187=44...(9) HE22 GLN 59 - HA LEU 362 far 2 99 3 - 6.3-73.9 H LEU 96 - HA LEU 62 far 2 92 3 - 6.2-10.8 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.3-10.1 H PHE 50 - HA LEU 45 far 0 52 0 - 6.4-12.7 H PHE 50 - HA LEU 62 far 0 71 0 - 7.4-10.6 Violated in 3 structures by 0.03 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + HA LEU 73 OK 96 99 98 99 5.1-6.8 198/1783=87, 194/2650=76...(12) H TRP 72 + HA LEU 73 OK 95 96 100 100 4.3-5.0 291/3.6=79, 315/3.0=74...(8) QE PHE 47 - HA LEU 73 far 0 97 0 - 7.1-17.5 QE PHE 47 - HA LEU 373 far 0 97 0 - 7.8-54.9 H GLU 67 - HA LEU 73 far 0 57 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-2.9 3.0=100 H ARG 108 - HA LEU 73 far 0 76 0 - 9.6-38.4 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 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 4 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.7-2.9 3.0=100 H LEU 118 - HA LEU 418 far 0 73 0 - 6.3-75.6 H GLU 114 - HA LEU 118 far 0 63 0 - 7.4-9.9 H GLU 114 - HA LEU 418 far 0 63 0 - 9.4-69.9 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 7 assignments used, quality = 0.76: H GLY 121 + HA LEU 118 OK 76 78 100 97 3.0-3.8 619=77, 3907/3.0=47...(8) H GLY 128 - HA LEU 118 far 5 100 5 - 4.4-20.1 H VAL 104 - HA LEU 118 far 2 78 3 - 4.2-13.0 H VAL 104 - HA LEU 418 far 0 78 0 - 5.7-74.9 H ALA 115 - HA LEU 118 far 0 100 0 - 6.4-8.0 H GLY 121 - HA LEU 418 far 0 78 0 - 7.5-78.7 H ALA 115 - HA LEU 418 far 0 100 0 - 7.6-70.7 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + HA GLN 91 OK 100 100 100 100 2.0-4.7 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 4 assignments used, quality = 0.81: HE21 GLN 91 + HA GLN 91 OK 81 81 100 100 1.8-4.6 5.0=100 HE22 GLN 101 - HA GLN 91 far 4 83 5 - 6.2-14.1 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 7.3-16.3 HE22 GLN 105 - HA GLN 391 far 0 100 0 - 7.5-74.1 Violated in 1 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 6 assignments used, quality = 0.99: H ALA 95 + HA GLN 91 OK 99 100 100 100 2.7-5.8 3.6/3220=79, 426/3.6=64...(7) H GLY 57 - HA GLN 391 far 2 100 3 - 6.1-74.7 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.1-12.7 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 7.3-68.3 HE21 GLN 59 - HA GLN 91 far 0 100 0 - 7.8-17.7 H LEU 122 - HA GLN 391 far 0 68 0 - 9.5-62.8 Violated in 1 structures by 0.05 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 2 out of 6 assignments used, quality = 0.98: H GLY 94 + HA GLN 91 OK 95 100 98 98 2.8-4.2 2.9/3220=67, 435=50...(8) H GLU 90 + HA GLN 91 OK 53 63 100 85 4.5-5.1 403/2.9=45, 1143/4.8=31...(6) H ALA 61 - HA GLN 391 far 0 93 0 - 6.4-75.3 H ALA 61 - HA GLN 91 far 0 93 0 - 8.2-13.7 H ARG 123 - HA GLN 391 far 0 60 0 - 8.5-62.8 H ALA 117 - HA GLN 391 far 0 92 0 - 9.1-67.0 Violated in 1 structures by 0.01 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.8-2.9 2.9=100 H ARG 70 - HA GLN 91 far 0 57 0 - 7.1-13.7 H GLY 128 - HA GLN 391 far 0 99 0 - 8.7-54.0 H ALA 115 - HA GLN 91 far 0 92 0 - 9.9-24.6 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 6 assignments used, quality = 0.90: H LEU 93 + HA GLN 91 OK 90 92 100 98 3.4-4.8 421/3.6=78, 439/1860=51...(7) H GLN 64 - HA GLN 91 far 2 97 3 - 6.1-13.1 H LEU 62 - HA GLN 91 far 0 100 0 - 6.9-11.8 H LEU 62 - HA GLN 391 far 0 100 0 - 8.6-74.9 H GLN 64 - HA GLN 391 far 0 97 0 - 8.7-78.1 H LEU 45 - HA GLN 91 far 0 99 0 - 9.8-16.2 Violated in 2 structures by 0.03 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 5 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 97 100 98 100 3.0-4.7 1188/3332=69...(21) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.5-5.0 148/3332=63, ~444=43...(19) HE22 GLN 59 - HA LEU 93 far 2 87 3 - 5.3-14.6 HE22 GLN 59 - HA LEU 393 far 2 87 3 - 5.5-74.6 QD PHE 92 - HA LEU 393 far 0 93 0 - 8.8-61.0 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 8 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.4-4.6 431/3.6=89, 2.9/3274=82...(14) HE21 GLN 101 + HA LEU 93 OK 87 100 88 100 2.8-6.8 1199/2.9=72...(14) H GLY 57 - HA LEU 393 far 5 100 5 - 3.5-80.2 HE21 GLN 59 - HA LEU 393 far 5 100 5 - 4.2-73.9 HE21 GLN 59 - HA LEU 93 far 2 100 3 - 5.3-14.6 H LEU 122 - HA LEU 393 far 2 68 3 - 4.7-68.5 HE21 GLN 101 - HA LEU 393 far 0 100 0 - 7.5-81.0 H GLY 57 - HA LEU 93 far 0 100 0 - 9.1-14.5 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 6 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.4-3.6 3.6=100 H ALA 117 - HA LEU 393 far 2 100 3 - 6.3-72.6 H GLU 90 - HA LEU 93 far 2 90 3 - 5.7-8.2 H ALA 61 - HA LEU 393 far 2 68 3 - 6.2-80.8 H ALA 61 - HA LEU 93 far 0 68 0 - 7.6-13.2 H ALA 117 - HA LEU 93 far 0 100 0 - 8.1-17.6 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-2.9 3.0=100 HE1 HIS 51 - HA LEU 393 far 0 68 0 - 7.3-81.1 HE1 HIS 51 - HA LEU 93 far 0 68 0 - 8.2-15.4 H LEU 62 - HA LEU 393 far 0 96 0 - 8.2-80.6 H LEU 62 - HA LEU 93 far 0 96 0 - 8.3-11.1 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 poor 20 78 25 - 5.4-7.2 Violated in 20 structures by 2.00 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 2.9-4.0 4.6=85, 1872/1.8=83...(9) 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 2 assignments used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.8-3.6 4.0=87, 685/1.8=68...(12) H GLN 64 - HB3 LEU 345 far 0 97 0 - 8.7-68.9 Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-3.6 883=99, 885/1.8=73...(14) H LEU 45 + HB2 LEU 45 OK 93 93 100 99 2.1-2.5 685=71, 1870/1.8=57...(15) H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.9-6.0 H LEU 93 - HB2 LEU 62 far 0 98 0 - 5.7-10.8 H LEU 93 - HB2 LEU 362 far 0 98 0 - 7.7-76.7 H LEU 62 - HB2 LEU 362 far 0 99 0 - 8.2-80.9 H GLN 64 - HB2 LEU 362 far 0 100 0 - 8.5-77.9 H GLN 64 - HB2 LEU 345 far 0 100 0 - 9.5-68.2 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.3-3.7 667/1.8=81, 665=78...(10) H LEU 87 - HB2 LEU 62 far 0 95 0 - 8.4-12.1 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 12 assignments used, quality = 0.98: HA GLN 59 + HB3 LEU 62 OK 95 100 95 100 2.6-8.6 2196/3.1=58, 877/885=55...(19) HA PRO 112 + HB3 LEU 62 OK 55 76 73 100 3.0-28.4 3746/3.1=40, 3745/3.1=38...(23) HA PRO 112 - HB3 LEU 362 far 11 76 15 - 3.6-78.0 HA GLN 59 - HB3 LEU 362 far 2 100 3 - 4.1-77.1 HA GLN 91 - HB3 LEU 62 far 2 95 3 - 4.6-12.2 HA LEU 89 - HB3 LEU 62 far 0 81 0 - 5.8-11.1 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 6.6-76.7 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 6.7-26.7 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 8.4-72.8 HA GLN 105 - HB3 LEU 362 far 0 89 0 - 9.9-77.6 QA GLY 106 - HB3 LEU 362 far 0 100 0 - 9.9-54.3 HA GLN 91 - HB3 LEU 362 far 0 95 0 - 10.0-73.8 Violated in 8 structures by 0.20 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 3 out of 19 assignments used, quality = 0.98: HA GLN 59 + HB2 LEU 62 OK 90 100 90 100 2.6-8.0 877/883=62, 2198=60...(17) HA ARG 46 + HB2 LEU 45 OK 67 73 95 97 4.2-5.6 2.9/665=58, ~667=42...(10) HA PRO 112 + HB2 LEU 62 OK 49 76 65 99 3.4-27.2 3746/3.1=41, 3745/3.1=39...(21) HA PRO 112 - HB2 LEU 362 far 9 76 13 - 4.1-79.1 HA GLN 59 - HB2 LEU 362 far 2 100 3 - 2.4-78.6 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 5.9-12.6 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 6.2-76.3 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 6.9-11.5 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 7.0-13.2 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.3-26.2 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 8.3-74.2 QA GLY 106 - HB2 LEU 362 far 0 100 0 - 8.5-55.5 HA GLN 91 - HB2 LEU 362 far 0 95 0 - 8.9-73.4 HA GLN 105 - HB2 LEU 362 far 0 89 0 - 9.1-79.0 QA GLY 121 - HB2 LEU 62 far 0 83 0 - 9.4-19.6 QA GLY 127 - HB2 LEU 345 far 0 96 0 - 9.5-31.2 QA GLY 121 - HB2 LEU 362 far 0 83 0 - 9.7-49.8 HA GLN 71 - HB2 LEU 45 far 0 78 0 - 9.9-15.4 HA GLN 105 - HB2 LEU 62 far 0 89 0 - 9.9-22.6 Violated in 2 structures by 0.02 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.54: HA ALA 43 + HB2 LEU 45 OK 54 78 90 77 3.9-5.8 1583=41, 1576/665=22...(6) HA GLU 90 - HB2 LEU 362 far 2 95 3 - 4.4-72.5 HA ILE 100 - HB2 LEU 62 far 0 91 0 - 8.3-17.1 HA GLU 90 - HB2 LEU 62 far 0 95 0 - 8.4-14.3 HA ALA 43 - HB2 LEU 345 far 0 78 0 - 9.8-77.2 Violated in 19 structures by 0.70 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.97: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.1-3.6 4.0=91, 883/1.8=87...(16) H GLN 64 + HB3 LEU 62 OK 21 100 30 69 4.4-6.0 180/901=59, 2294/3.0=23 H LEU 93 - HB3 LEU 62 far 2 100 3 - 4.7-10.8 HE1 HIS 51 - HB3 LEU 362 far 2 68 3 - 4.4-79.8 H GLN 64 - HB3 LEU 362 far 0 100 0 - 8.2-78.4 H LEU 62 - HB3 LEU 362 far 0 96 0 - 8.9-80.6 H LEU 93 - HB3 LEU 362 far 0 100 0 - 9.0-77.1 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 12 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.2-4.4 899=96, 901/1.8=86...(7) H HIS 51 - HB2 LEU 362 far 2 95 3 - 3.8-76.2 H ALA 117 - HB2 LEU 62 far 0 78 0 - 6.3-24.2 H THR 56 - HB2 LEU 362 far 0 78 0 - 6.3-83.4 H ALA 117 - HB2 LEU 362 far 0 78 0 - 6.4-74.1 H GLU 90 - HB2 LEU 362 far 0 98 0 - 6.6-73.3 H THR 56 - HB2 LEU 62 far 0 78 0 - 7.4-11.4 H HIS 51 - HB2 LEU 62 far 0 95 0 - 7.8-12.3 H HIS 51 - HB2 LEU 345 far 0 94 0 - 8.7-72.8 H GLU 90 - HB2 LEU 62 far 0 98 0 - 8.7-12.1 H ALA 63 - HB2 LEU 362 far 0 97 0 - 8.8-79.7 H HIS 51 - HB2 LEU 45 far 0 94 0 - 8.9-14.4 Violated in 2 structures by 0.02 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 3.7-5.1 4006/3.1=83, 1882/1.8=83...(11) HA VAL 119 - HB3 LEU 422 far 2 99 3 - 5.7-75.2 Violated in 12 structures by 0.13 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 2.5-4.3 4.6=94, 593/1327=82...(13) H ARG 123 - HB3 LEU 422 far 2 92 3 - 3.7-79.8 H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.0-9.3 H LEU 118 - HB3 LEU 422 far 0 93 0 - 8.5-75.0 Violated in 1 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 119 + HB2 LEU 122 OK 97 99 98 100 2.5-5.4 4006/3.1=79, 1879/1.8=73...(12) HA VAL 119 - HB2 LEU 422 far 0 99 0 - 6.7-76.1 Violated in 1 structures by 0.10 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.4-4.0 4.6=94, 593/1326=78...(13) H LEU 118 - HB2 LEU 122 far 14 83 18 - 5.3-9.2 H ARG 123 - HB2 LEU 422 far 5 98 5 - 4.0-78.7 H LEU 118 - HB2 LEU 422 far 0 83 0 - 7.3-75.8 H GLU 114 - HB2 LEU 122 far 0 90 0 - 9.8-15.4 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 7 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.1-6.0 1319=87, 617/3986=83...(12) H VAL 104 + HB2 LEU 122 OK 29 98 73 40 3.6-11.4 726/3.1=16, 4.4/568=11...(6) H GLY 121 - HB2 LEU 422 far 7 98 8 - 6.1-78.9 H GLY 128 - HB2 LEU 122 far 4 89 5 - 3.8-17.8 H VAL 104 - HB2 LEU 422 far 2 98 3 - 2.5-75.3 H ALA 115 - HB2 LEU 122 far 0 97 0 - 8.2-13.0 H GLY 128 - HB2 LEU 422 far 0 89 0 - 9.9-69.6 Violated in 1 structures by 0.05 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.96: HA LEU 86 + HB3 LEU 89 OK 96 100 98 98 2.6-5.6 1888/1.8=71...(6) HA GLU 67 -?HB3 LEU 73 far 4 31 13 - 5.4-8.5 HA GLU 76 - HB3 LEU 89 far 0 100 0 - 9.3-18.7 Violated in 10 structures by 0.27 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.87: HA LEU 86 + HB2 LEU 89 OK 87 97 95 94 2.8-5.7 1886/1.8=70, 3088/3.9=53...(4) HA GLU 60 - HB2 LEU 389 far 0 76 0 - 7.5-76.0 HA GLU 60 - HB2 LEU 89 far 0 76 0 - 9.8-18.9 Violated in 8 structures by 0.34 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 1.9-4.0 4.6=100 H GLY 94 - HB2 LEU 89 far 7 96 8 - 5.3-9.2 H ALA 117 - HB2 LEU 89 far 0 100 0 - 6.9-24.8 H VAL 77 - HB2 LEU 89 far 0 87 0 - 8.6-19.4 H ALA 61 - HB2 LEU 389 far 0 68 0 - 9.0-76.5 H ALA 117 - HB2 LEU 389 far 0 100 0 - 9.8-68.4 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 8 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.2-4.1 4.6=99, 1144/1.8=96...(10) H GLY 94 - HB3 LEU 89 far 4 87 5 - 5.2-9.4 H VAL 77 -?HB3 LEU 73 far 3 31 10 - 5.5-9.7 H ALA 63 - HB3 LEU 389 far 0 60 0 - 7.6-75.3 H ALA 117 - HB3 LEU 89 far 0 100 0 - 8.4-25.1 H VAL 77 - HB3 LEU 89 far 0 73 0 - 9.5-17.9 H ALA 117 - HB3 LEU 389 far 0 100 0 - 9.6-67.3 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.7-3.2 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 4 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-2.5 2.1/1896=91, 2.1/1894=89...(16) 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 4 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.3-2.9 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): 4 out of 12 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 1.7-5.2 2937/1894=87...(16) QB LEU 84 +?HB3 LEU 73 OK 78 95 83 100 4.5-6.7 2938/1894=78...(11) HG2 ARG 70 +?HB3 LEU 73 OK 59 73 83 98 4.0-6.7 3.9/1904=70, 3659/999=52...(7) HB3 ARG 74 +?HB3 LEU 73 OK 40 60 90 74 4.5-6.4 4.0/999=58, 4.8/2681=23...(4) HB2 ARG 108 -?HB3 LEU 73 far 2 100 3 - 5.2-38.1 HB2 LEU 86 -?HB3 LEU 73 far 2 100 3 - 6.1-9.8 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 2 out of 4 assignments used, quality = 0.94: HG3 MET 83 +?HB3 LEU 73 OK 91 98 93 100 1.9-6.6 2956/1894=83...(9) QB GLN 71 +?HB3 LEU 73 OK 35 87 45 90 5.8-7.5 751/753=78, 3.2/278=53 Violated in 16 structures by 0.42 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.8-3.0 3.0/753=95, 2.9/1900=94...(11) HD2 ARG 70 +?HB3 LEU 73 OK 26 100 28 93 2.0-6.9 5.1/1904=53, 2606/999=41...(7) 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 5 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...(13) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 8.0-11.3 HG LEU 65 - HB2 LEU 73 far 0 98 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 7 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 81 97 100 84 1.8-1.8 8277/3.1=37, 754/4.0=30...(8) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.2-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 62 69 100 91 2.3-2.9 2.1/1920=43, 2.1/243=39...(8) QD2 LEU 93 - HB2 LEU 73 far 0 65 0 - 7.5-15.7 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 7 out of 25 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.6-3.7 8123/1.8=97, 2937/3.1=78...(21) QB LEU 84 + HB2 LEU 73 OK 87 95 93 100 4.0-6.3 8247/1.8=76, 2938/3.1=69...(25) QE MET 83 +?HB3 LEU 73 OK 84 90 100 93 1.7-5.2 2937/243=39...(10) QB LEU 84 +?HB3 LEU 73 OK 44 83 83 65 4.5-6.7 2938/243=36...(4) HG2 ARG 70 +?HB3 LEU 73 OK 32 62 78 67 4.0-6.7 3659/998=35, 3.9/1905=30...(5) HB3 ARG 74 + HB2 LEU 73 OK 31 60 78 66 4.3-6.5 4.0/998=31, 4.8/2679=24...(7) HB3 ARG 74 +?HB3 LEU 73 OK 26 50 88 60 4.5-6.4 4.0/998=38, 4.8/2679=28 HG2 ARG 70 - HB2 LEU 73 far 13 73 18 - 5.1-8.3 HB2 LEU 86 - HB2 LEU 73 far 10 100 10 - 5.3-9.1 QD LYS 80 - HB2 LEU 73 far 5 65 8 - 5.9-9.7 HB2 ARG 108 - HB2 LEU 73 far 2 100 3 - 4.9-39.0 HB2 LEU 86 -?HB3 LEU 73 far 2 91 3 - 6.1-9.8 HB2 ARG 108 -?HB3 LEU 73 far 2 90 3 - 5.2-38.1 HG2 ARG 78 - HB2 LEU 73 lone 2 100 20 8 5.5-12.6 2951/1903=8 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 7.5-23.6 QB ARG 48 - HB2 LEU 373 far 0 93 0 - 9.1-58.3 QB ARG 48 - HB2 LEU 73 far 0 93 0 - 9.1-13.8 HG3 PRO 109 - HB2 LEU 73 far 0 83 0 - 9.8-37.8 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 17 assignments used, quality = 0.97: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 1.7-4.9 2956/3.1=62, ~8123=56...(29) HG3 MET 83 +?HB3 LEU 73 OK 49 82 88 69 1.9-6.6 2956/243=34...(4) QB GLN 71 -?HB3 LEU 73 poor 9 90 25 40 5.8-7.5 751/752=40 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 6.5-8.3 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.0-24.1 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 7.1-8.5 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 7.6-10.9 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 7.7-11.8 HG3 PRO 40 - HB2 LEU 373 far 0 71 0 - 8.9-67.8 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 9.3-13.1 Violated in 4 structures by 0.06 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 1.6-3.5 319/753=85, 2610/999=68...(11) Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 2.6-5.1 1904/1.8=80, 2610/4.6=67...(14) HA ARG 70 +?HB3 LEU 73 OK 72 83 100 87 1.6-3.5 2610/998=42, 319/752=39...(8) HD3 PRO 109 - HB2 LEU 73 far 0 57 0 - 8.5-38.7 Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-3.0 753=100, 1928/1895=86...(14) H ARG 78 -?HB3 LEU 73 far 5 63 8 - 5.5-10.4 Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 3.1-3.9 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 97 2.2-3.0 752=46, 3.0/235=41...(10) H ARG 78 - HB2 LEU 73 far 6 63 10 - 4.8-10.4 H ARG 78 -?HB3 LEU 73 far 3 52 5 - 5.5-10.4 H ARG 108 - HB2 LEU 73 far 0 87 0 - 7.9-37.4 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 2.2-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 85 92 100 93 2.3-2.9 1920/2.1=45, 243/2.1=43...(8) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 6.5-12.4 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...(13) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 3 out of 11 assignments used, quality = 0.97: QE MET 83 + HG LEU 73 OK 95 100 95 100 1.8-5.7 2937/2.1=79, 1635/2.1=73...(20) QB LEU 84 + HG LEU 73 OK 30 81 38 100 3.6-7.0 2938/2.1=57, ~3067=49...(25) HG LEU 86 + HG LEU 73 OK 25 60 45 93 3.6-8.1 ~3068=57, 3066/2.1=38...(9) HB2 LEU 86 - HG LEU 73 far 7 96 8 - 4.5-7.9 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 6.1-22.8 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 6.3-7.9 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 6.3-14.9 QB ARG 48 - HG LEU 373 far 0 99 0 - 6.8-57.0 HB2 ARG 108 - HG LEU 73 far 0 95 0 - 7.3-38.3 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.6-12.2 HB2 LEU 62 - HG LEU 73 far 0 73 0 - 9.9-14.9 Violated in 2 structures by 0.07 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 7 assignments used, quality = 0.00: HB VAL 88 - HG LEU 73 far 6 63 10 - 5.7-12.2 HG3 GLU 76 - HG LEU 73 far 5 97 5 - 5.0-12.6 HG2 PRO 40 - HG LEU 73 far 5 63 8 - 6.3-22.7 HG2 GLU 41 - HG LEU 73 far 2 81 3 - 5.2-24.1 HB2 LEU 89 - HG LEU 73 far 0 60 0 - 7.6-12.4 HG2 PRO 40 - HG LEU 373 far 0 63 0 - 7.8-67.4 QB GLN 107 - HG LEU 73 far 0 100 0 - 8.6-31.3 Violated in 19 structures by 1.54 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.7-3.7 4.3=100 HD2 ARG 70 - HG LEU 73 far 12 100 13 - 3.9-8.9 QD ARG 46 - HG LEU 373 far 2 76 3 - 5.4-59.0 QD ARG 46 - HG LEU 73 far 0 76 0 - 6.8-16.2 HB2 PHE 50 - HG LEU 73 far 0 63 0 - 9.9-13.7 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 5 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 19 39 100 48 2.3-2.9 1777/2.1=20, 755/1936=8...(8) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.8-14.8 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 7.2-70.8 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 7.9-11.0 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 7 assignments used, quality = 1.00: QD1 LEU 87 + QD1 LEU 73 OK 91 93 100 98 1.3-3.2 3115=58, 2.1/3110=37...(29) QD1 LEU 84 + QD1 LEU 73 OK 91 93 100 97 1.4-3.0 2997=65, 3067/2.1=34...(29) ?HB3 LEU 73 + QD1 LEU 73 OK 59 96 100 62 1.9-2.5 1932/2.1=17...(14) QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 4.6-9.2 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 4.8-7.8 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 7.8-10.6 QD2 LEU 45 - QD1 LEU 373 far 0 73 0 - 8.4-22.0 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 1.9-2.5 1895=70, 1896/2.1=64...(15) QD2 LEU 87 + QD1 LEU 73 OK 65 65 100 100 1.4-2.8 2.1/3115=59, 3110=52...(33) QD2 LEU 68 - QD1 LEU 73 far 2 100 3 - 4.2-7.7 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 5.5-8.8 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 85 92 100 93 1.9-2.5 242=38, 243/2.1=35...(10) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 6.2-9.4 QB ALA 116 - QD1 LEU 73 far 0 96 0 - 9.0-22.0 QB ALA 116 - QD1 LEU 373 far 0 96 0 - 9.9-15.7 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 13 assignments used, quality = 1.00: QE MET 83 + QD1 LEU 73 OK 96 99 98 100 1.8-4.3 1635=79, 2937/2.1=54...(29) HG LEU 87 + QD1 LEU 73 OK 65 65 100 100 1.6-3.5 2.1/3115=66, 2.1/3110=58...(30) QB LEU 84 + QD1 LEU 73 OK 63 68 93 100 2.1-5.0 2.3/2997=62, 2.5/2993=41...(34) HG LEU 86 + QD1 LEU 73 OK 37 73 58 89 1.8-6.5 ~3068=37, 3066/2.1=29...(15) HB2 LEU 86 - QD1 LEU 73 far 16 89 18 - 3.0-6.4 HB2 ARG 108 - QD1 LEU 73 far 0 87 0 - 4.9-30.1 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 5.2-7.3 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 5.7-10.3 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.4-11.0 QB ARG 48 - QD1 LEU 373 far 0 100 0 - 6.5-29.7 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 7.0-17.3 HB2 LEU 62 - QD1 LEU 73 far 0 60 0 - 8.3-11.3 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.9-13.6 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 5 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.8-4.0 4.1=90, 1783/2.1=80...(38) HD2 ARG 70 - QD1 LEU 73 poor 20 100 20 - 2.4-7.3 QD ARG 74 - QD1 LEU 73 far 9 60 15 - 4.9-7.3 QD ARG 46 - QD1 LEU 373 far 0 57 0 - 5.4-31.3 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 6.5-13.4 Violated in 5 structures by 0.01 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.84: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.5-3.6 4.0/2997=63, 2940=60...(27) HA VAL 88 + QD1 LEU 73 OK 28 71 45 88 4.9-7.5 376/1103=48, 3.0/1124=28...(8) HA2 GLY 94 - QD1 LEU 73 far 0 90 0 - 8.1-13.9 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.3-13.3 HA LEU 93 - QD1 LEU 73 far 0 97 0 - 9.3-13.4 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 2 assignments used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 2.7-5.7 2973/2.1=87, 2972=79...(23) HD2 PRO 109 - QD1 LEU 73 far 0 100 0 - 7.5-28.8 Violated in 9 structures by 0.26 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: HE3 TRP 72 + QD1 LEU 73 OK 99 100 100 100 2.7-5.3 211/2.1=65, 208/3.1=56...(15) HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 2.9-5.2 218/2.1=55, 215/3110=42...(17) Violated in 8 structures by 0.16 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 6 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 100 100 100 100 2.4-4.8 198/2.1=82, 192/3110=59...(25) H TRP 72 + QD1 LEU 73 OK 74 76 100 97 2.7-5.3 4.7/1928=52, 1341/2.1=47...(14) QE PHE 47 + QD1 LEU 73 OK 61 100 93 66 3.7-13.6 318/3115=22, 316/3148=20...(11) HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 2.6-5.2 ~198=50, 207/2.1=48...(18) H GLU 67 - QD1 LEU 73 poor 19 85 23 - 4.6-7.2 QE PHE 47 - QD1 LEU 373 far 5 100 5 - 4.3-30.6 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 2.4-4.5 1103=100, 1102/2.1=87...(15) H ARG 46 - QD1 LEU 73 far 0 73 0 - 7.3-12.3 H ARG 46 - QD1 LEU 373 far 0 73 0 - 9.0-45.7 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-4.3 755=69, 106/2.1=65...(19) H ARG 108 - QD1 LEU 73 far 0 81 0 - 7.7-28.8 Violated in 8 structures by 0.16 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 3.0-4.8 289/1928=81, 1001/2.1=81...(12) H ARG 48 - QD1 LEU 73 far 0 73 0 - 6.8-11.4 H ARG 48 - QD1 LEU 373 far 0 73 0 - 7.9-44.9 Violated in 1 structures by 0.01 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 7 assignments used, quality = 1.00: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 87 97 100 90 2.7-3.2 8277/2.1=40, 754/106=28...(8) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 5.4-8.8 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 7.6-12.1 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 7.7-12.1 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 8.0-23.8 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 9.7-21.8 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 7 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 99 100 100 100 2.0-3.7 3067=78, 2997/2.1=62...(30) QD1 LEU 87 + QD2 LEU 73 OK 90 100 90 100 1.7-4.8 3115/2.1=64, 3133=60...(33) ?HB3 LEU 73 + QD2 LEU 73 OK 73 94 100 77 2.7-3.2 1636/2937=23...(13) QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 6.5-9.2 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.7-9.2 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.9-12.3 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 8.9-23.4 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 = 1.00: QD1 LEU 84 +?HB3 LEU 73 OK 100 100 100 100 1.8-3.9 3067/1894=76...(20) QD1 LEU 87 +?HB3 LEU 73 OK 86 100 88 99 1.9-5.7 3115/1895=77...(17) Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.98: HE3 TRP 72 + HG LEU 73 OK 93 96 98 100 3.5-6.3 211/2.1=82, 208/3.0=74...(13) HZ3 TRP 72 + HG LEU 73 OK 66 68 98 100 4.2-6.2 218/2.1=58, ~207=57...(18) Violated in 7 structures by 0.15 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + HG LEU 73 OK 100 100 100 100 3.6-5.4 198/2.1=92, ~207=59...(20) H TRP 72 + HG LEU 73 OK 77 81 98 98 3.1-5.9 1341/2.1=60, 4.7/1936=57...(11) QE PHE 47 - HG LEU 73 poor 7 100 25 28 4.2-15.6 1926/2.1=18, 3090/8229=7 QE PHE 47 - HG LEU 373 far 5 100 5 - 5.3-56.8 H GLU 67 - HG LEU 73 far 0 81 0 - 7.4-9.6 Violated in 2 structures by 0.02 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 2.1-4.7 1928/2.1=82, 106/2.1=79...(20) H ARG 78 - HG LEU 73 far 0 65 0 - 6.8-12.6 H ARG 108 - HG LEU 73 far 0 89 0 - 9.4-36.5 Violated in 4 structures by 0.10 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 11 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 poor 11 52 68 32 2.7-6.3 2680/4.8=18, 2683/4.8=11 QD1 LEU 84 - QG ARG 74 poor 11 54 20 - 1.7-7.2 QD1 LEU 87 - QG ARG 74 far 1 54 3 - 4.1-10.2 QD1 LEU 87 - HG LEU 345 far 0 97 0 - 5.5-42.9 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 7.2-15.6 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 7.9-12.8 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 8.4-13.7 QD2 LEU 45 - HG LEU 345 far 0 100 0 - 8.4-49.1 QD1 LEU 65 - HG LEU 345 far 0 71 0 - 9.4-38.8 QD1 LEU 84 - HG LEU 345 far 0 97 0 - 9.6-45.9 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 9 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 10 - 4.7-8.0 QD1 LEU 89 - QG ARG 74 far 0 58 0 - 7.2-15.0 HG LEU 73 - HG LEU 345 far 0 57 0 - 8.9-75.9 QD2 LEU 93 - QG ARG 74 far 0 37 0 - 9.1-19.0 QD1 LEU 45 - HG LEU 345 far 0 100 0 - 9.2-47.7 QD1 LEU 89 - HG LEU 45 far 0 99 0 - 9.6-18.9 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-3.2 3.1=93, 1942/2.1=55...(14) QB ALA 115 - QD1 LEU 89 poor 19 51 55 68 1.8-19.2 1680/2.1=61, 1263/1264=9...(5) HB3 LEU 93 - QD1 LEU 89 far 4 42 10 - 3.7-9.1 QB ALA 115 - QD1 LEU 389 far 1 51 3 - 3.8-20.1 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 4.9-9.4 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 5.0-47.9 HB3 LEU 45 - QD1 LEU 345 far 0 100 0 - 9.5-49.0 Violated in 9 structures by 0.04 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 23 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 17 100 18 - 3.8-7.9 QB ALA 43 - QD1 LEU 45 far 2 100 3 - 3.4-6.5 QG ARG 48 - QD1 LEU 345 far 2 100 3 - 4.4-29.2 HG2 LYS 80 - QD1 LEU 89 far 1 58 3 - 2.0-13.6 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 5.8-10.1 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 5.8-12.2 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 6.0-33.3 HG2 LYS 80 - QD1 LEU 389 far 0 58 0 - 6.6-45.7 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 6.6-9.8 QG ARG 74 - QD1 LEU 89 far 0 31 0 - 7.2-15.0 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 7.3-24.8 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 7.9-27.6 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 8.0-11.8 QB ALA 95 - QD1 LEU 345 far 0 100 0 - 8.5-16.6 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 9.0-28.7 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 9.1-13.9 HG LEU 45 - QD1 LEU 345 far 0 100 0 - 9.2-47.7 QG ARG 66 - QD1 LEU 45 far 0 76 0 - 9.4-14.8 HG LEU 45 - QD1 LEU 89 far 0 61 0 - 9.6-18.9 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 2 out of 27 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 1.9-2.4 3.1=82, 1.8/1939=53...(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 9 59 55 27 2.0-24.0 1262/1264=14...(4) QB LEU 84 - QD1 LEU 89 far 8 61 13 - 1.9-7.2 QB ARG 48 - QD1 LEU 45 far 5 65 8 - 3.7-7.4 QD LYS 80 - QD1 LEU 89 far 3 52 5 - 3.2-12.6 HG3 PRO 109 - QD1 LEU 389 far 1 59 3 - 4.4-43.7 HB2 ARG 108 - QD1 LEU 389 far 1 58 3 - 3.6-45.1 HB2 ARG 108 - QD1 LEU 89 far 1 58 3 - 4.2-23.5 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 5.3-8.3 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 5.5-47.6 QE MET 83 - QD1 LEU 89 far 0 47 0 - 5.7-9.7 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 5.8-32.3 QB ARG 48 - QD1 LEU 345 far 0 65 0 - 5.9-30.2 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 6.3-12.9 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 7.1-10.8 QD LYS 80 - QD1 LEU 389 far 0 52 0 - 7.3-28.2 QE MET 83 - QD1 LEU 389 far 0 47 0 - 8.2-21.6 QE MET 83 - QD1 LEU 45 far 0 87 0 - 8.4-14.1 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 8.4-52.5 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 8.5-16.3 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 8.6-17.1 HG2 ARG 78 - QD1 LEU 89 far 0 53 0 - 9.1-15.7 HB2 LEU 45 - QD1 LEU 345 far 0 100 0 - 9.4-48.5 HG2 ARG 70 - QD1 LEU 89 far 0 56 0 - 9.7-15.6 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 9.9-30.4 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 9 assignments used, quality = 0.97: HB3 LEU 45 + QD2 LEU 45 OK 96 99 100 97 2.1-2.8 3.1=65, 1939/2.1=41...(14) QB ALA 115 + QD2 LEU 89 OK 25 96 45 58 2.4-17.3 1680=35, 1687/3200=19...(6) HB3 LEU 93 - QD2 LEU 89 far 9 59 15 - 1.8-7.6 QB ALA 115 - QD2 LEU 389 far 7 96 8 - 1.8-19.0 HG LEU 62 - QD2 LEU 89 far 2 98 3 - 4.0-10.4 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 5.9-46.6 HG LEU 62 - QD2 LEU 345 far 0 100 0 - 9.1-36.6 HB3 LEU 93 - QD2 LEU 389 far 0 59 0 - 9.8-49.3 Violated in 2 structures by 0.04 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 2 out of 17 assignments used, quality = 0.98: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 48 + QD2 LEU 45 OK 27 99 73 38 1.9-7.5 747/1954=20, 748/764=13...(5) QG ARG 46 - QD2 LEU 45 far 8 81 10 - 2.0-7.0 QG ARG 48 - QD2 LEU 345 far 5 99 5 - 2.4-30.8 QB ALA 43 - QD2 LEU 45 far 2 89 3 - 4.0-6.9 HG2 LYS 80 - QD2 LEU 89 far 0 98 0 - 4.6-14.8 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 5.5-24.3 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.1-9.7 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 7.0-11.5 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 7.4-18.2 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 7.6-10.1 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 8.1-32.7 HG LEU 45 - QD2 LEU 345 far 0 97 0 - 8.4-49.1 HG2 LYS 80 - QD2 LEU 389 far 0 98 0 - 8.9-44.6 QG ARG 46 - QD2 LEU 89 far 0 77 0 - 9.7-16.0 QB ALA 43 - QD2 LEU 89 far 0 85 0 - 9.8-12.9 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 25 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.5-3.2 3.1=77, 1.8/1942=56...(12) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 QB ARG 48 + QD2 LEU 45 OK 24 65 85 43 2.1-7.0 3.2/1954=19, 2.1/1943=13...(6) HG3 PRO 109 - QD2 LEU 89 poor 11 97 50 24 1.9-21.8 1262/3199=15...(3) HG3 PRO 109 - QD2 LEU 389 far 7 97 8 - 3.2-42.4 HB2 ARG 108 - QD2 LEU 89 far 7 96 8 - 3.8-21.9 QB LEU 84 - QD2 LEU 89 far 5 98 5 - 2.0-8.1 QB ARG 48 - QD2 LEU 345 far 3 65 5 - 4.0-31.8 HB2 ARG 108 - QD2 LEU 389 far 2 96 3 - 2.9-43.9 HB2 LEU 86 - QD2 LEU 89 far 2 95 3 - 3.9-8.5 QD LYS 80 - QD2 LEU 89 far 2 90 3 - 3.6-14.5 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 5.6-11.1 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 6.5-46.2 QE MET 83 - QD2 LEU 89 far 0 83 0 - 6.5-10.2 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 7.0-15.0 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 7.7-31.2 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.1-12.7 QE MET 83 - QD2 LEU 45 far 0 87 0 - 8.5-13.2 HG2 ARG 70 - QD2 LEU 89 far 0 94 0 - 8.5-16.1 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.9-15.8 HB2 LEU 62 - QD2 LEU 345 far 0 100 0 - 9.0-38.5 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 9.1-50.6 QD LYS 80 - QD2 LEU 389 far 0 90 0 - 9.4-27.4 HG2 ARG 78 - QD2 LEU 89 far 0 91 0 - 10.0-16.8 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.1-2.8 3.1=100 QD1 LEU 87 - HB3 LEU 345 far 0 99 0 - 7.0-44.6 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 8.8-13.1 QD1 LEU 65 - HB3 LEU 345 far 0 99 0 - 9.5-40.3 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 45 - HB3 LEU 345 far 0 100 0 - 9.5-49.0 HG LEU 73 - HB3 LEU 345 far 0 57 0 - 9.7-77.9 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 2 out of 10 assignments used, quality = 0.76: HA ALA 42 + QD1 LEU 45 OK 68 83 98 84 1.9-4.7 1581=56, 1583/3.1=21...(7) HA ALA 43 + QD1 LEU 45 OK 26 99 38 71 2.3-6.8 1875/3.1=34, 1581=23...(5) HA GLU 90 - QD1 LEU 89 poor 12 61 20 - 2.1-6.1 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 5.7-12.7 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 6.3-45.4 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.4-10.6 HA ILE 100 - QD1 LEU 89 far 0 30 0 - 8.4-16.6 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 8.4-12.7 HA ALA 42 - QD1 LEU 345 far 0 83 0 - 9.7-48.6 HA ALA 43 - QD1 LEU 345 far 0 99 0 - 9.9-48.8 Violated in 3 structures by 0.08 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 1.9-4.6 688/2.1=67, 690/2.1=64...(14) H GLN 64 - HG LEU 345 far 0 83 0 - 7.4-67.0 H LEU 45 - HG LEU 345 far 0 100 0 - 9.1-76.7 H GLN 64 - QG ARG 74 far 0 43 0 - 10.0-15.9 Violated in 12 structures by 0.21 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 10 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-4.0 688=95, 1949/2.1=76...(12) H LEU 93 - QD1 LEU 89 poor 15 45 33 - 3.4-7.4 H LEU 62 - QD1 LEU 389 far 0 60 0 - 5.6-48.8 H GLN 64 - QD1 LEU 389 far 0 52 0 - 6.3-51.5 H GLN 64 - QD1 LEU 345 far 0 93 0 - 6.9-40.6 H LEU 45 - QD1 LEU 345 far 0 100 0 - 7.8-46.8 H GLN 64 - QD1 LEU 45 far 0 93 0 - 7.9-17.0 H LEU 62 - QD1 LEU 89 far 0 60 0 - 8.0-12.3 H LEU 45 - QD1 LEU 89 far 0 60 0 - 8.9-19.1 H LEU 62 - QD1 LEU 345 far 0 100 0 - 9.8-37.6 Violated in 1 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 2 out of 10 assignments used, quality = 0.84: H ALA 42 + QD1 LEU 45 OK 64 98 88 74 4.0-6.3 2.9/1948=63, ~1583=18, ~36=15 H ALA 43 + QD1 LEU 45 OK 55 68 98 83 3.8-6.1 3.6/1948=56, ~1875=37...(4) H GLU 85 - QD1 LEU 89 poor 16 54 85 35 2.1-7.3 1088/3.1=20, 5.2/3180=6...(5) HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 6.2-13.7 H VAL 119 - QD1 LEU 89 far 0 45 0 - 6.8-19.8 H GLU 85 - QD1 LEU 389 far 0 54 0 - 7.2-49.8 HE21 GLN 71 - QD1 LEU 345 far 0 81 0 - 7.8-48.7 H VAL 119 - QD1 LEU 389 far 0 45 0 - 8.5-41.5 H ALA 43 - QD1 LEU 345 far 0 68 0 - 9.3-49.9 H ALA 42 - QD1 LEU 345 far 0 98 0 - 9.9-48.2 Violated in 8 structures by 0.21 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 2.4-4.7 669=100, 671/2.1=76...(11) H LEU 87 - QD1 LEU 89 poor 15 41 68 54 3.8-7.0 366/4.7=34, 1108/3.1=22...(4) H ARG 46 - QD1 LEU 345 far 0 100 0 - 7.5-46.4 H LEU 87 - QD1 LEU 345 far 0 78 0 - 9.8-45.5 H LEU 87 - QD1 LEU 45 far 0 78 0 - 9.9-14.1 H LEU 87 - QD1 LEU 389 far 0 41 0 - 9.9-49.8 Violated in 4 structures by 0.04 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 11 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-4.1 3.0/764=75, 1949/2.1=71...(12) H LEU 93 + QD2 LEU 89 OK 50 81 80 78 3.4-6.6 4.3/3200=37, 444/3185=36...(5) H GLN 64 - QD2 LEU 345 far 2 93 3 - 4.9-40.1 H GLN 64 - QD2 LEU 389 far 0 90 0 - 5.4-50.1 H LEU 62 - QD2 LEU 389 far 0 98 0 - 5.7-47.4 H LEU 62 - QD2 LEU 89 far 0 98 0 - 6.4-12.2 H GLN 64 - QD2 LEU 45 far 0 93 0 - 6.8-16.4 H LEU 62 - QD2 LEU 345 far 0 100 0 - 7.5-37.4 H LEU 45 - QD2 LEU 345 far 0 100 0 - 8.6-48.2 H GLN 64 - QD2 LEU 89 far 0 90 0 - 8.9-14.3 H LEU 62 - QD2 LEU 45 far 0 100 0 - 9.9-16.7 Violated in 2 structures by 0.01 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 7 assignments used, quality = 0.96: H ARG 48 + QD2 LEU 45 OK 96 100 98 99 3.8-5.8 748=93, 1958/764=74...(5) H ARG 48 - QD2 LEU 345 far 5 100 5 - 4.8-47.1 H ASP 120 - QD2 LEU 389 far 2 83 3 - 5.5-40.0 H ARG 74 - QD2 LEU 89 far 0 72 0 - 6.6-14.5 H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.7-15.9 H ALA 55 - QD2 LEU 345 far 0 63 0 - 9.5-39.1 H ALA 55 - QD2 LEU 389 far 0 59 0 - 9.7-48.6 Violated in 7 structures by 0.28 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 1.6-4.7 3.6/764=82, 669/2.1=79...(10) H LEU 87 - QD2 LEU 89 poor 11 62 35 51 4.7-7.1 366/3198=33, 1108/3.1=19 H ARG 46 - QD2 LEU 345 far 0 100 0 - 7.8-48.2 H LEU 87 - QD2 LEU 45 far 0 65 0 - 9.1-13.6 Violated in 3 structures by 0.02 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.4-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 5 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.5-2.9 2.9=100 H GLN 64 + HA LEU 62 OK 49 72 100 67 3.2-4.6 180/3.6=51, 4.6/2293=12...(9) H LEU 93 - HA LEU 62 far 2 64 3 - 5.1-8.8 H GLN 64 - HA LEU 345 far 0 93 0 - 7.6-70.2 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.89: H ARG 48 + HA LEU 45 OK 89 100 93 96 3.1-8.9 138/759=59, 1954/764=58...(8) H ALA 55 - HA LEU 362 far 0 45 0 - 6.7-81.3 H ALA 55 - HA LEU 62 far 0 45 0 - 8.6-13.6 H ARG 48 - HA LEU 345 far 0 100 0 - 9.1-78.6 H ARG 48 - HA LEU 362 far 0 82 0 - 9.5-71.0 H ASP 120 - HA LEU 62 far 0 66 0 - 9.5-19.5 H ARG 48 - HA LEU 62 far 0 82 0 - 9.6-13.6 Violated in 2 structures by 0.34 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 87 - HA GLN 359 far 0 37 0 - 8.8-69.9 H LEU 87 - HA ARG 346 far 0 76 0 - 9.2-75.2 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.3 3.4=100 H ARG 46 - QB ARG 346 far 0 100 0 - 8.0-59.2 H LEU 87 - QB ARG 346 far 0 76 0 - 8.2-54.7 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 3 assignments used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.7-4.0 664/2.1=93, 4.3=88...(7) H LEU 87 - QG ARG 346 far 0 90 0 - 6.5-56.7 H ARG 46 - QG ARG 346 far 0 97 0 - 9.4-60.4 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 3 assignments used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 1.9-3.5 664/2.3=89, 1961/2.1=83...(10) H LEU 87 - QD ARG 346 far 0 97 0 - 7.5-56.0 H LEU 87 - QD ARG 46 far 0 97 0 - 9.7-16.5 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 14 assignments used, quality = 0.92: H ARG 103 + QD ARG 103 OK 90 90 100 100 1.8-4.5 3.0/445=66, 3562/2.5=60...(20) H ILE 100 + QD ARG 103 OK 25 95 28 95 4.1-7.7 3.0/3551=42, ~3549=34...(18) H ILE 100 - QD ARG 403 far 7 95 8 - 5.2-57.9 QE PHE 47 - QD ARG 46 far 2 100 3 - 3.7-9.5 H ARG 103 - QD ARG 403 far 2 90 3 - 2.7-58.0 H TRP 72 - QD ARG 346 far 2 73 3 - 4.8-60.1 H TRP 72 - QD ARG 46 far 2 73 3 - 4.8-15.3 HH2 TRP 72 - QD ARG 346 far 2 63 3 - 5.4-55.8 HZ2 TRP 72 - QD ARG 346 far 0 100 0 - 6.4-57.6 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 7.1-13.5 H GLU 67 - QD ARG 46 far 0 87 0 - 7.9-13.9 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 8.1-14.8 H GLU 67 - QD ARG 346 far 0 87 0 - 9.0-55.2 QE PHE 47 - QD ARG 346 far 0 100 0 - 9.4-35.9 Violated in 4 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 8 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 6 60 10 - 4.1-6.5 HB2 PHE 47 - QG ARG 346 far 0 60 0 - 5.3-56.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 5.6-10.9 HB2 PHE 50 - QG ARG 346 far 0 92 0 - 5.7-55.6 HA LEU 73 - QG ARG 346 far 0 98 0 - 8.4-61.9 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.8-15.4 HD3 PRO 97 - QG ARG 46 far 0 99 0 - 8.8-19.2 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 9 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 1.9-2.0 2.1=100 HB2 LEU 93 - QG ARG 46 far 0 100 0 - 7.0-17.6 HB2 LEU 65 - QG ARG 346 far 0 97 0 - 7.1-53.0 HB3 GLN 101 - QG ARG 46 far 0 92 0 - 7.6-21.6 QB ARG 46 - QG ARG 346 far 0 97 0 - 7.7-42.3 HB3 GLU 113 - QG ARG 346 far 0 89 0 - 7.8-49.7 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 8.5-13.0 HB3 PRO 112 - QG ARG 346 far 0 65 0 - 9.5-50.3 HB3 GLU 81 - QG ARG 346 far 0 100 0 - 9.8-61.2 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 19 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.5 2.3=100 HB3 ARG 103 + QD ARG 103 OK 71 80 100 89 2.0-3.3 3.4=54, 3.0/445=27...(12) HG LEU 122 - QD ARG 103 far 12 97 13 - 3.7-10.1 HB3 GLN 101 - QD ARG 103 far 4 87 5 - 4.1-9.1 HG LEU 122 - QD ARG 403 far 2 97 3 - 3.7-60.0 HG LEU 118 - QD ARG 403 far 2 97 3 - 4.1-56.9 HB3 ARG 103 - QD ARG 403 far 2 80 3 - 3.5-60.0 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 4.9-16.9 HG LEU 118 - QD ARG 103 far 0 97 0 - 5.0-12.2 HB3 GLU 125 - QD ARG 403 far 0 97 0 - 5.9-57.0 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 6.5-54.0 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 8.6-13.7 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 8.6-13.5 HB2 LEU 65 - QD ARG 346 far 0 97 0 - 8.8-52.3 QB ARG 46 - QD ARG 346 far 0 97 0 - 9.1-40.7 HB2 LEU 93 - QD ARG 46 far 0 100 0 - 9.1-18.9 HB3 GLN 101 - QD ARG 46 far 0 92 0 - 9.3-22.8 HB3 GLU 113 - QD ARG 346 far 0 89 0 - 9.7-48.9 HB2 LEU 93 - QD ARG 403 far 0 96 0 - 10.0-49.2 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 6 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 LYS 80 - QD ARG 103 far 0 58 0 - 8.7-27.1 HB3 MET 83 - QD ARG 346 far 0 93 0 - 9.3-60.9 HG2 LYS 80 - QD ARG 346 far 0 63 0 - 9.5-62.8 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 6 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 6.0-13.0 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 6.5-54.7 QD PHE 47 - HB3 PHE 347 far 0 100 0 - 6.8-58.3 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 7.0-17.8 HE21 GLN 105 - HB3 PHE 392 far 0 61 0 - 9.6-76.7 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-3.2 4.1=100 H PHE 47 - HB3 PHE 347 far 2 99 3 - 5.4-78.1 HE21 GLN 64 - HB3 PHE 347 far 0 99 0 - 6.6-73.7 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 7.1-13.0 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 7.3-14.2 H LEU 122 - HB3 PHE 392 far 0 58 0 - 9.7-66.4 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 4 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.2-3.5 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 2 99 3 - 6.3-14.1 H PHE 47 - HB2 PHE 347 far 0 99 0 - 6.6-77.6 HE21 GLN 64 - HB2 PHE 347 far 0 99 0 - 7.0-74.4 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 2 assignments used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.6 2.4=100 QD PHE 47 - HB2 PHE 347 far 0 100 0 - 7.5-58.9 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 2 assignments used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.4-3.6 3.7=100 QD PHE 47 - HA PHE 347 far 0 100 0 - 8.4-59.9 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 6 assignments used, quality = 0.00: QG ARG 66 - HA PHE 47 far 2 60 3 - 2.2-15.4 QB ALA 63 - HA PHE 347 far 0 95 0 - 8.6-43.8 QB ALA 63 - HA PHE 47 far 0 95 0 - 8.8-13.5 QG ARG 66 - HA PHE 347 far 0 60 0 - 8.8-53.6 Violated in 20 structures by 4.06 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 68 + HA PHE 47 OK 92 100 93 100 2.0-9.1 2486=99, 2.1/2487=63...(10) QD1 LEU 68 - HA PHE 347 far 2 100 3 - 3.2-49.5 Violated in 5 structures by 0.40 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 5 assignments used, quality = 0.00: HB3 TRP 72 - HB2 PHE 47 poor 15 97 50 31 4.2-13.1 2633/1630=18...(3) QB TYR 52 - HB2 PHE 47 far 2 97 3 - 6.0-13.1 HB2 ASP 37 - HB2 PHE 47 far 0 85 0 - 8.5-21.1 HB3 TRP 72 - HB2 PHE 347 far 0 97 0 - 9.3-75.0 QB TYR 52 - HB2 PHE 347 far 0 97 0 - 9.7-53.7 Violated in 19 structures by 2.21 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 11 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.7 2.2=100 HG LEU 86 - QD ARG 48 far 2 85 3 - 5.5-12.3 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 5.8-12.6 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 6.1-13.9 HG LEU 87 - QD ARG 48 far 0 78 0 - 6.2-11.0 QB ARG 48 - QD ARG 348 far 0 100 0 - 7.0-43.2 HB3 GLU 53 - QD ARG 348 far 0 100 0 - 7.3-56.4 HG LEU 87 - QD ARG 348 far 0 78 0 - 7.8-56.3 HB3 GLU 41 - QD ARG 348 far 0 98 0 - 8.1-52.6 QE MET 83 - QD ARG 48 far 0 95 0 - 8.3-13.5 HB3 ARG 124 - QD ARG 348 far 0 96 0 - 8.6-37.8 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 12 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 poor 18 90 20 - 3.4-8.8 QB ALA 95 - QD ARG 48 far 4 85 5 - 4.8-9.3 QG ARG 46 - QD ARG 348 far 2 90 3 - 3.3-40.9 QG ARG 46 - QD ARG 48 far 2 90 3 - 4.8-9.0 QB ALA 43 - QD ARG 348 far 2 78 3 - 1.9-30.4 HG LEU 45 - QD ARG 348 far 0 90 0 - 5.6-55.4 QB ALA 95 - QD ARG 348 far 0 85 0 - 5.8-31.3 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.4-8.6 QG ARG 48 - QD ARG 348 far 0 95 0 - 6.7-44.2 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 2 assignments used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.1 2.1=100 QD ARG 48 - QG ARG 348 far 0 99 0 - 6.7-44.2 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.7 2.2=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 7.0-43.2 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.94: QD PHE 47 + QD ARG 48 OK 94 97 100 98 2.1-4.7 1987/2.1=56, 4.2/744=54...(8) QD PHE 47 - QD ARG 348 far 0 97 0 - 6.6-42.5 HE21 GLN 105 - QD ARG 48 far 0 73 0 - 7.5-19.0 Violated in 9 structures by 0.05 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 8 assignments used, quality = 0.92: QE PHE 47 + QD ARG 48 OK 82 87 98 97 3.4-6.3 2.2/1981=79, ~1987=47...(5) HH2 TRP 72 + QD ARG 48 OK 57 97 73 82 4.3-11.5 134/2.5=73, 1988/2.1=23...(5) HZ2 TRP 72 - QD ARG 48 far 14 78 18 - 5.6-11.0 H GLU 67 - QD ARG 348 far 0 100 0 - 7.8-55.4 HH2 TRP 72 - QD ARG 348 far 0 97 0 - 8.2-60.1 QE PHE 47 - QD ARG 348 far 0 87 0 - 8.4-41.2 H GLU 67 - QD ARG 48 far 0 100 0 - 8.8-14.1 HZ2 TRP 72 - QD ARG 348 far 0 78 0 - 9.3-59.5 Violated in 2 structures by 0.04 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 5 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 2.1-4.5 744=99, 747/2.1=98...(5) H ARG 48 - QD ARG 348 far 2 99 3 - 5.3-60.8 H ARG 74 - QD ARG 348 far 0 68 0 - 8.6-58.6 H ASP 120 - QD ARG 348 far 0 92 0 - 9.3-45.0 H ALA 55 - QD ARG 348 far 0 71 0 - 9.8-54.6 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 2 assignments used, quality = 0.00: H GLU 60 - QD ARG 348 far 0 57 0 - 7.1-51.2 H GLY 39 - QD ARG 48 far 0 57 0 - 7.4-16.5 Violated in 20 structures by 7.67 A. Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 HE ARG 48 - QD ARG 348 far 0 99 0 - 9.3-60.6 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.6-5.3 1981/2.1=85, 4.2/747=77...(11) QD PHE 47 - QG ARG 348 far 5 100 5 - 5.5-42.0 HE21 GLN 105 - QG ARG 48 far 0 93 0 - 9.3-21.0 Violated in 1 structures by 0.01 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 2 out of 8 assignments used, quality = 0.95: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.3-6.1 2.2/1987=82, ~1981=69...(8) HH2 TRP 72 + QG ARG 48 OK 63 97 73 90 3.2-10.3 134/3.0=81, 1982/2.1=37...(6) HZ2 TRP 72 - QG ARG 48 poor 17 78 28 79 4.8-10.1 ~134=55, ~1345=28...(6) H GLU 67 - QG ARG 48 far 2 100 3 - 6.8-13.4 QE PHE 47 - QG ARG 348 far 0 87 0 - 7.2-40.6 HH2 TRP 72 - QG ARG 348 far 0 97 0 - 8.1-59.4 H GLU 67 - QG ARG 348 far 0 100 0 - 9.2-54.7 HZ2 TRP 72 - QG ARG 348 far 0 78 0 - 9.6-58.8 Violated in 4 structures by 0.04 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 1.5-4.0 4.3=100 H ARG 48 - QG ARG 348 far 5 100 5 - 4.7-61.3 H ARG 74 - QG ARG 48 far 0 89 0 - 8.4-14.7 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 2 assignments used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 3.0=100 HE ARG 48 - QG ARG 348 far 0 99 0 - 9.0-61.1 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 5 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.7 3.2=100 H ARG 48 - QB ARG 348 far 2 100 3 - 3.3-61.5 H ARG 74 - QB ARG 348 far 0 89 0 - 8.5-60.6 H ARG 74 - QB ARG 48 far 0 89 0 - 9.3-14.7 H ASP 120 - QB ARG 348 far 0 73 0 - 9.6-43.2 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 4 assignments used, quality = 0.00: H GLU 53 - QB ARG 348 far 0 78 0 - 6.7-54.4 H GLY 127 - QB ARG 348 far 0 83 0 - 7.7-33.8 H GLN 59 - QB ARG 48 far 0 83 0 - 9.2-18.2 H GLN 59 - QB ARG 348 far 0 83 0 - 9.9-47.9 Violated in 20 structures by 9.43 A. Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 1.6-3.6 4.0=100 H CYS 49 - QB ARG 348 far 5 100 5 - 4.3-61.7 H ARG 124 - QB ARG 348 far 0 78 0 - 9.3-38.1 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 8 assignments used, quality = 0.95: QE PHE 47 + QB ARG 48 OK 95 100 98 97 2.4-5.9 ~1981=65, ~1987=58...(6) HZ2 TRP 72 - QB ARG 48 far 17 100 18 - 6.1-9.8 QE PHE 47 - QB ARG 348 far 2 100 3 - 6.0-39.6 H GLU 67 - QB ARG 48 far 2 83 3 - 6.2-13.1 H TRP 72 - QB ARG 348 far 2 78 3 - 5.3-58.0 H TRP 72 - QB ARG 48 far 2 78 3 - 6.1-12.9 HZ2 TRP 72 - QB ARG 348 far 0 100 0 - 7.5-57.6 H GLU 67 - QB ARG 348 far 0 83 0 - 8.4-53.6 Violated in 9 structures by 0.30 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.87: HE22 GLN 91 + HA ARG 48 OK 87 97 93 97 1.9-10.2 1.7/414=93, 1162/3.4=34...(4) HE22 GLN 91 - HA ARG 348 far 0 97 0 - 9.2-79.1 Violated in 4 structures by 0.54 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.78: HE21 GLN 91 + HA ARG 48 OK 78 87 93 97 1.8-10.0 414=84, 1.7/1995=69...(5) HE21 GLN 91 - HA ARG 348 far 0 87 0 - 8.3-80.7 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 9.0-18.0 Violated in 4 structures by 0.53 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.0-5.1 141/3.6=90, 770=90...(5) H PHE 50 - HA ARG 348 far 2 99 3 - 5.0-82.0 QD PHE 92 - HA ARG 48 far 0 89 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 47 + HA ARG 48 OK 95 97 100 98 2.4-4.0 1981/1173=74...(5) QD PHE 47 - HA ARG 348 far 2 97 3 - 4.7-60.4 Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.1-3.6 3.6=100 H CYS 49 - HA ARG 348 far 5 100 5 - 4.2-81.4 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 2 assignments used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.7-2.9 2.9=100 H ARG 48 - HA ARG 348 far 5 100 5 - 2.5-79.8 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 6 assignments used, quality = 0.00: H LEU 89 - HA ARG 48 far 0 100 0 - 7.1-12.9 H LEU 68 - HA ARG 48 far 0 100 0 - 7.3-11.1 H GLN 59 - HA ARG 48 far 0 85 0 - 9.0-19.0 H ALA 116 - HA ARG 348 far 0 100 0 - 9.2-66.6 H GLY 127 - HA ARG 348 far 0 85 0 - 9.2-52.6 H LEU 68 - HA ARG 348 far 0 100 0 - 9.5-77.4 Violated in 20 structures by 3.27 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.82: HA ARG 46 + HB2 CYS 49 OK 82 90 93 99 2.9-10.5 2003/1.8=85, 757/760=75...(4) QA GLY 127 - HB2 CYS 349 far 3 60 5 - 3.1-36.5 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.4-10.3 HA ARG 46 - HB2 CYS 349 far 0 90 0 - 7.4-82.4 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.4-12.0 Violated in 6 structures by 0.66 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 7 assignments used, quality = 0.76: HA ARG 46 + HB3 CYS 49 OK 76 92 85 97 3.1-10.8 2002/1.8=75, 757/761=73...(4) HA GLN 91 - HB3 CYS 49 far 2 68 3 - 6.1-11.1 QA GLY 127 - HB3 CYS 349 far 2 63 3 - 4.4-37.8 HA ARG 46 - HB3 CYS 349 far 0 92 0 - 7.0-82.1 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 8.1-11.7 HB3 SER 111 - HB3 CYS 349 far 0 100 0 - 9.6-71.8 HA GLN 71 - HB3 CYS 49 far 0 89 0 - 9.7-17.4 Violated in 10 structures by 0.99 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 2.0-4.3 4.4=100 H PHE 50 - HB3 CYS 349 far 5 97 5 - 4.5-81.8 HE22 GLN 64 - HB3 CYS 49 far 2 95 3 - 5.2-13.8 HE22 GLN 64 - HB3 CYS 349 far 0 95 0 - 8.2-77.0 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.4-3.4 4.0=100 H CYS 49 - HB3 CYS 349 far 5 96 5 - 3.4-83.8 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 4 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 2.4-4.3 4.4=100 H PHE 50 - HB2 CYS 349 far 5 97 5 - 4.2-80.5 HE22 GLN 64 - HB2 CYS 49 far 2 95 3 - 5.9-13.9 HE22 GLN 64 - HB2 CYS 349 far 0 95 0 - 8.5-75.7 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.1-3.7 4.0=100 H CYS 49 - HB2 CYS 349 far 5 99 5 - 2.1-82.5 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 10 assignments used, quality = 0.97: QB ALA 95 + HB3 PHE 50 OK 97 99 98 100 1.8-5.6 278/2.5=98, 1714/1.8=81...(9) QG ARG 46 - HB3 PHE 50 far 8 60 13 - 4.5-9.8 QG ARG 48 - HB3 PHE 50 far 5 100 5 - 5.9-7.6 QG ARG 48 - HB3 PHE 350 far 3 100 3 - 5.7-60.0 QB ALA 95 - HB3 PHE 350 far 2 99 3 - 6.0-49.8 QB ALA 43 - HB3 PHE 50 far 2 98 3 - 3.9-10.4 QG ARG 66 - HB3 PHE 50 far 2 65 3 - 2.4-10.2 QG ARG 46 - HB3 PHE 350 far 2 60 3 - 5.0-56.6 HG LEU 45 - HB3 PHE 350 far 0 100 0 - 8.6-72.5 QG ARG 66 - HB3 PHE 350 far 0 65 0 - 9.7-56.4 Violated in 13 structures by 0.49 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + HB3 PHE 50 OK 97 100 98 100 1.9-5.4 279/2.5=95, 2013/1.8=82...(9) QD1 LEU 68 - HB3 PHE 350 far 0 100 0 - 7.8-52.1 Violated in 3 structures by 0.05 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 1.7-6.2 2.1/2011=94, 284/2.5=90...(11) QD1 LEU 87 - HB3 PHE 50 poor 9 100 40 24 5.0-9.0 2373/2011=15, 318/312=9 QD2 LEU 45 - HB3 PHE 350 far 2 96 3 - 5.6-44.6 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.8-10.0 QD1 LEU 84 - HB3 PHE 50 far 0 100 0 - 9.0-11.7 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 9.0-13.7 QD1 LEU 65 - HB3 PHE 350 far 0 96 0 - 9.6-47.8 Violated in 9 structures by 0.21 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 2.1-3.7 281/2.5=87, 2370=77...(14) QD2 LEU 65 - HB3 PHE 350 far 0 100 0 - 8.4-49.7 HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 8.4-12.8 HG2 ARG 44 - HB3 PHE 350 far 0 97 0 - 9.6-75.8 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 2 out of 9 assignments used, quality = 1.00: QB ALA 95 + HB2 PHE 50 OK 100 100 100 100 1.7-4.5 1722/2.5=98, 1714=97...(9) QG ARG 48 + HB2 PHE 50 OK 55 100 73 76 5.1-7.2 4.2/2026=49, 777/772=35...(5) QB ALA 43 - HB2 PHE 50 far 2 100 3 - 4.1-10.8 QB ALA 95 - HB2 PHE 350 far 2 100 3 - 4.8-50.1 QG ARG 48 - HB2 PHE 350 far 2 100 3 - 6.2-59.0 QG ARG 66 - HB2 PHE 50 far 2 78 3 - 3.4-10.4 HG LEU 45 - HB2 PHE 350 far 0 100 0 - 9.0-71.4 QG ARG 66 - HB2 PHE 350 far 0 78 0 - 9.4-56.7 QB ALA 43 - HB2 PHE 350 far 0 100 0 - 9.9-43.8 Violated in 0 structures by 0.00 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 68 + HB2 PHE 50 OK 92 100 93 100 1.4-6.5 279/2.5=94, 2009/1.8=76...(11) QD1 LEU 68 - HB2 PHE 350 far 0 100 0 - 6.6-52.1 Violated in 6 structures by 0.19 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 1.9-4.1 281/2.5=88, 2011/1.8=79...(15) QD2 LEU 65 - HB2 PHE 350 far 0 100 0 - 7.0-49.9 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 7.7-12.6 HG2 ARG 44 - HB2 PHE 350 far 0 97 0 - 9.8-74.8 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 7 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-3.4 775=99, 772/1.8=86...(9) HE22 GLN 64 - HB3 PHE 50 far 3 63 5 - 4.9-8.8 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 5.7-8.7 H PHE 50 - HB3 PHE 350 far 0 100 0 - 6.5-82.3 HE22 GLN 59 - HB3 PHE 50 far 0 92 0 - 7.8-17.8 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 9.6-13.0 HE22 GLN 64 - HB3 PHE 350 far 0 63 0 - 9.9-79.7 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.5-4.2 4.5=100 H HIS 51 - HB3 PHE 350 far 2 100 3 - 6.3-82.6 H ALA 63 - HB3 PHE 50 far 0 99 0 - 7.1-10.7 H GLU 90 - HB3 PHE 50 far 0 65 0 - 7.9-11.6 H ALA 63 - HB3 PHE 350 far 0 99 0 - 8.2-75.0 H THR 56 - HB3 PHE 350 far 0 100 0 - 8.2-76.5 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.5=100 HD2 HIS 51 - HB3 PHE 350 far 2 89 3 - 3.1-82.9 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.3-8.8 QD PHE 50 - HB3 PHE 350 far 0 100 0 - 5.4-61.8 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 7.2-10.4 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 9.3-53.6 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB3 PHE 350 far 2 99 3 - 5.9-60.4 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 9 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.1-3.2 772=100, 775/1.8=84...(10) QD PHE 92 - HB2 PHE 50 far 2 85 3 - 4.7-7.7 HE22 GLN 64 - HB2 PHE 50 far 2 63 3 - 4.8-9.5 H PHE 50 - HB2 PHE 350 far 0 100 0 - 5.5-81.2 HE22 GLN 59 - HB2 PHE 50 far 0 92 0 - 6.1-16.7 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 8.7-11.9 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 8.7-71.7 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 9.0-55.8 HE22 GLN 64 - HB2 PHE 350 far 0 63 0 - 9.2-79.9 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 2.5=100 QD PHE 50 - HB2 PHE 350 far 2 100 3 - 3.9-62.1 HD2 HIS 51 - HB2 PHE 350 far 2 89 3 - 2.3-83.2 HD2 HIS 51 - HB2 PHE 50 far 2 89 3 - 4.4-8.6 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 6.5-9.5 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 8.2-53.9 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB2 PHE 350 far 2 100 3 - 4.4-60.7 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 6 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 2.7-4.2 4.5=100 H HIS 51 - HB2 PHE 350 far 5 97 5 - 4.6-82.9 H ALA 63 - HB2 PHE 50 far 0 93 0 - 7.0-11.1 H THR 56 - HB2 PHE 350 far 0 100 0 - 7.2-76.7 H ALA 63 - HB2 PHE 350 far 0 93 0 - 7.2-75.2 H THR 56 - HB2 PHE 50 far 0 100 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.1-5.5 141/775=85, 2026/1.8=80 H CYS 49 - HB3 PHE 350 far 2 87 3 - 5.1-80.1 Violated in 2 structures by 0.01 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.95: H CYS 49 + HB2 PHE 50 OK 95 96 100 100 3.6-6.0 141/772=93, 2025/1.8=81...(5) H CYS 49 - HB2 PHE 350 far 5 96 5 - 4.6-79.0 Violated in 1 structures by 0.03 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 14 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.6-2.9 2.9=100 HZ PHE 92 - HA GLU 399 far 2 83 3 - 4.2-76.7 HE22 GLN 64 - HA PHE 50 far 2 63 3 - 3.1-10.4 H PHE 50 - HA PHE 350 far 0 100 0 - 5.6-83.3 HE22 GLN 59 - HA GLU 399 far 0 74 0 - 5.6-80.3 QD PHE 92 - HA GLU 399 far 0 67 0 - 6.0-54.4 QD PHE 92 - HA PHE 50 far 0 85 0 - 6.1-9.5 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 7.9-17.7 HE22 GLN 59 - HA PHE 50 far 0 92 0 - 8.0-18.2 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 8.6-69.7 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.8-56.2 HZ PHE 92 - HA GLU 99 far 0 83 0 - 9.1-14.3 QD PHE 92 - HA GLU 99 far 0 67 0 - 9.4-13.7 HZ PHE 92 - HA PHE 350 far 0 99 0 - 9.5-72.1 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.3 3.7=100 HD2 HIS 51 + HA PHE 50 OK 42 89 55 85 2.9-7.2 69=42, 320/796=42...(4) QD PHE 50 - HA PHE 350 far 2 100 3 - 5.0-62.5 HD2 HIS 51 - HA PHE 350 far 2 89 3 - 5.0-83.8 QE PHE 92 - HA GLU 399 far 1 45 3 - 4.1-56.4 QE PHE 92 - HA PHE 50 far 0 60 0 - 7.7-10.9 QE PHE 92 - HA PHE 350 far 0 60 0 - 8.4-54.3 QE PHE 92 - HA GLU 99 far 0 45 0 - 8.7-12.8 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 8 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.4 796=100, 75/81=41...(10) H ALA 63 - HA PHE 350 far 0 99 0 - 6.0-75.7 H ALA 63 - HA PHE 50 far 0 99 0 - 6.7-11.6 H HIS 51 - HA PHE 350 far 0 100 0 - 6.8-83.4 H THR 56 - HA PHE 350 far 0 100 0 - 7.0-77.3 H THR 56 - HA GLU 399 far 0 85 0 - 7.2-78.9 H THR 56 - HA PHE 50 far 0 100 0 - 9.0-12.0 H GLU 90 - HA PHE 50 far 0 65 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 99 - HA GLU 399 far 2 100 3 - 4.2-81.2 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.3-3.6 3.6=100 H ARG 103 + HA GLU 99 OK 36 98 70 53 3.9-6.7 4.7/2033=25, 454/2032=21...(7) H ILE 100 - HA GLU 399 far 7 100 8 - 3.8-80.6 QE PHE 47 - HA PHE 350 far 4 85 5 - 3.4-61.8 QE PHE 47 - HA PHE 50 far 4 85 5 - 4.9-8.7 H ARG 103 - HA GLU 399 far 0 98 0 - 6.8-80.6 H GLU 67 - HA PHE 50 far 0 61 0 - 7.8-11.6 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 10 assignments used, quality = 0.83: H GLN 101 + HA GLU 99 OK 83 90 100 92 4.6-5.7 453/3.0=53, 454/3.6=38...(11) H GLN 59 - HA PHE 50 far 0 81 0 - 6.2-14.7 H GLN 101 - HA GLU 399 far 0 90 0 - 6.5-78.0 H GLN 59 - HA GLU 399 far 0 98 0 - 6.6-78.8 H ALA 116 - HA GLU 99 far 0 71 0 - 7.7-19.3 H ALA 116 - HA PHE 350 far 0 54 0 - 8.1-69.9 H GLN 59 - HA PHE 350 far 0 81 0 - 8.4-71.9 H GLY 127 - HA PHE 350 far 0 81 0 - 8.7-56.2 H LEU 89 - HA PHE 50 far 0 50 0 - 9.5-13.7 H GLY 127 - HA GLU 99 far 0 98 0 - 9.5-23.1 Violated in 20 structures by 0.77 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 9 assignments used, quality = 0.62: H ALA 102 + HA GLU 99 OK 62 79 100 78 3.7-5.3 467/2032=34, 458/3.6=33...(9) H LEU 62 - HA PHE 50 far 2 65 3 - 5.5-10.7 H ALA 102 - HA GLU 399 far 0 79 0 - 6.7-79.2 H LEU 45 - HA PHE 50 far 0 87 0 - 6.9-12.3 H LEU 62 - HA PHE 350 far 0 65 0 - 7.0-75.5 H GLY 106 - HA GLU 99 far 0 52 0 - 8.0-12.1 H LEU 45 - HA PHE 350 far 0 87 0 - 9.4-75.0 H LEU 62 - HA GLU 399 far 0 50 0 - 9.5-74.4 H GLY 106 - HA GLU 399 far 0 52 0 - 10.0-78.9 Violated in 19 structures by 0.50 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 2 out of 16 assignments used, quality = 0.79: QG2 ILE 100 + HA GLU 99 OK 62 100 63 99 4.2-6.1 1613/3.4=54, 4.4/2032=49...(18) QD1 ILE 100 + HA GLU 99 OK 45 71 65 99 3.4-6.9 2725/2.5=43, ~2230=38...(17) QG2 ILE 100 - HA GLU 399 poor 14 100 28 49 3.3-48.5 1613/3.4=13, ~3457=8...(14) QD1 ILE 100 - HA GLU 399 far 12 71 18 - 2.2-51.4 HB3 LEU 96 - HA GLU 399 far 0 92 0 - 6.1-74.3 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 6.4-10.6 QD2 LEU 118 - HA GLU 99 far 0 97 0 - 6.7-16.2 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 6.8-16.3 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-10.3 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 7.9-47.3 HB3 LEU 96 - HA PHE 50 far 0 74 0 - 8.3-12.3 QD2 LEU 86 - HA PHE 50 far 0 74 0 - 8.8-14.7 QD1 LEU 118 - HA GLU 399 far 0 65 0 - 9.1-48.4 QD1 ILE 100 - HA PHE 50 far 0 54 0 - 9.2-13.8 QG1 VAL 88 - HA GLU 399 far 0 100 0 - 9.6-42.5 QG2 ILE 100 - HA PHE 350 far 0 84 0 - 9.9-42.4 Violated in 6 structures by 0.19 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 3.2-4.7 281/81=87, 779/2.9=78...(8) HG2 ARG 44 - HA PHE 350 far 0 81 0 - 7.7-76.8 HG2 ARG 44 - HA PHE 50 far 0 81 0 - 8.1-14.0 QD2 LEU 65 - HA PHE 350 far 0 85 0 - 8.5-50.3 QD2 LEU 65 - HA GLU 399 far 0 100 0 - 9.9-39.6 Violated in 0 structures by 0.00 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 62 - HA GLU 399 far 2 83 3 - 6.7-46.2 QD1 LEU 62 - HA PHE 350 far 2 65 3 - 5.7-43.5 QD1 LEU 62 - HA PHE 50 far 0 65 0 - 8.1-11.6 QD1 LEU 62 - HA GLU 99 far 0 83 0 - 9.8-17.0 Violated in 20 structures by 3.98 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 51 - HB3 HIS 351 far 0 100 0 - 8.3-87.0 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 6 assignments used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 99 3.9-5.7 2041/1.8=80, 796/784=75...(5) HA PHE 50 - HB3 HIS 351 far 0 97 0 - 6.6-83.7 HA GLN 64 - HB3 HIS 51 far 0 97 0 - 7.2-13.9 HD2 PRO 112 - HB3 HIS 351 far 0 100 0 - 7.5-79.8 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 7.7-17.0 HA GLN 64 - HB3 HIS 351 far 0 97 0 - 8.9-84.8 Violated in 9 structures by 0.24 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HA HIS 51 - HB3 HIS 351 far 0 100 0 - 7.0-87.1 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 4 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 351 far 0 100 0 - 4.8-81.1 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 4.9-7.8 HB3 HIS 51 - HB2 HIS 351 far 0 100 0 - 8.3-87.0 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 6 assignments used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 98 4.0-5.6 2038/1.8=78, 796/782=77...(5) HA PHE 50 - HB2 HIS 351 far 2 97 3 - 4.9-84.4 HD2 PRO 112 - HB2 HIS 351 far 0 100 0 - 6.6-78.1 HA GLN 64 - HB2 HIS 51 far 0 97 0 - 8.7-13.5 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.9-16.6 HA PRO 98 - HB2 HIS 351 far 0 57 0 - 9.9-75.5 Violated in 10 structures by 0.24 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 15 assignments used, quality = 0.00: HB2 GLN 64 - HB3 HIS 51 far 10 100 10 - 4.7-12.1 QG GLU 125 - HB3 HIS 351 far 3 68 5 - 3.1-48.1 HG2 PRO 58 - HB3 HIS 351 far 2 89 3 - 4.2-75.3 QG GLU 54 - HB3 HIS 351 lone 0 93 25 0 3.1-61.4 QG GLU 54 - HB3 HIS 51 lone 0 93 25 0 3.2-11.5 HG2 PRO 40 - HB3 HIS 51 far 0 97 0 - 6.2-23.9 HB VAL 119 - HB3 HIS 351 far 0 99 0 - 6.6-73.4 HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 6.7-12.4 HB2 PRO 38 - HB3 HIS 51 far 0 97 0 - 7.4-27.0 HB2 GLN 64 - HB3 HIS 351 far 0 100 0 - 7.8-85.1 HG2 PRO 58 - HB3 HIS 51 far 0 89 0 - 8.0-15.2 HG2 PRO 97 - HB3 HIS 351 far 0 99 0 - 9.3-76.2 HB2 LEU 89 - HB3 HIS 351 far 0 96 0 - 9.4-84.0 HG3 GLU 114 - HB3 HIS 351 far 0 99 0 - 9.4-74.9 HG3 GLU 67 - HB3 HIS 51 far 0 73 0 - 9.5-16.3 Violated in 16 structures by 1.79 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 13 assignments used, quality = 0.72: QG GLU 53 + HB3 HIS 51 OK 72 100 75 96 3.9-7.7 2086/1.8=67, 2089/4.0=58...(5) HB3 GLN 64 - HB3 HIS 51 far 12 98 13 - 4.7-12.6 QG GLU 53 - HB3 HIS 351 far 7 100 8 - 3.3-65.4 HB2 LEU 68 - HB3 HIS 51 far 0 95 0 - 6.1-13.7 HB2 GLU 60 - HB3 HIS 351 far 0 73 0 - 7.1-80.0 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 7.2-14.0 QB GLU 67 - HB3 HIS 51 far 0 63 0 - 8.6-15.2 QG GLU 90 - HB3 HIS 51 far 0 97 0 - 8.9-15.1 QB GLU 85 - HB3 HIS 351 far 0 65 0 - 9.3-61.0 HB3 GLN 64 - HB3 HIS 351 far 0 98 0 - 9.4-86.3 QG GLU 90 - HB3 HIS 351 far 0 97 0 - 9.6-60.3 QB GLU 67 - HB3 HIS 351 far 0 63 0 - 9.7-63.2 HB2 LEU 68 - HB3 HIS 351 far 0 95 0 - 9.9-80.1 Violated in 16 structures by 0.78 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 13 assignments used, quality = 0.00: QB GLU 54 - HB3 HIS 351 far 15 99 15 - 2.1-60.4 QB GLU 54 - HB3 HIS 51 far 5 99 5 - 3.9-11.1 HB3 PRO 97 - HB3 HIS 51 far 2 98 3 - 4.8-12.4 HG LEU 68 - HB3 HIS 51 far 2 93 3 - 4.8-13.8 HG3 GLN 101 - HB3 HIS 51 far 2 65 3 - 5.7-16.2 HB2 GLU 113 - HB3 HIS 351 far 0 98 0 - 6.7-78.5 HB2 GLU 41 - HB3 HIS 51 far 0 68 0 - 6.9-22.9 HB3 GLU 60 - HB3 HIS 351 far 0 81 0 - 7.1-81.1 QG PRO 38 - HB3 HIS 51 far 0 83 0 - 7.5-24.4 HB3 GLU 60 - HB3 HIS 51 far 0 81 0 - 7.7-14.3 QB GLU 99 - HB3 HIS 351 far 0 83 0 - 8.6-53.2 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 9.1-15.7 HB3 PRO 97 - HB3 HIS 351 far 0 98 0 - 9.4-77.1 Violated in 19 structures by 2.10 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 91 - HB3 HIS 351 far 2 92 3 - 4.7-82.7 HG2 GLN 91 - HB3 HIS 51 far 2 92 3 - 6.8-11.2 QB ARG 66 - HB3 HIS 351 far 0 99 0 - 7.2-60.7 HG LEU 96 - HB3 HIS 51 far 0 81 0 - 7.2-11.4 HG LEU 96 - HB3 HIS 351 far 0 81 0 - 8.2-80.2 Violated in 19 structures by 2.35 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 8 assignments used, quality = 0.93: QB ALA 95 + HB3 HIS 51 OK 93 97 95 100 2.6-6.3 8174=95, 1718/3.0=84...(8) QB ALA 95 - HB3 HIS 351 far 5 97 5 - 4.6-54.6 QG ARG 48 - HB3 HIS 351 far 2 100 3 - 1.5-59.7 QB ALA 43 - HB3 HIS 51 far 2 95 3 - 2.0-15.3 QG ARG 46 - HB3 HIS 51 far 2 71 3 - 2.9-13.3 HG LEU 45 - HB3 HIS 51 far 0 99 0 - 7.3-17.1 QG ARG 48 - HB3 HIS 51 far 0 100 0 - 8.1-11.4 QG ARG 46 - HB3 HIS 351 far 0 71 0 - 9.3-56.2 Violated in 4 structures by 0.27 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 14 assignments used, quality = 0.00: QG GLU 54 - HB2 HIS 351 far 16 93 18 - 3.3-59.9 QG GLU 54 - HB2 HIS 51 far 5 93 5 - 2.1-12.1 QG GLU 125 - HB2 HIS 351 far 3 68 5 - 2.1-46.6 HG2 PRO 58 - HB2 HIS 351 far 2 89 3 - 5.0-73.6 HG2 PRO 40 - HB2 HIS 51 far 0 97 0 - 5.9-23.7 HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 6.0-11.6 HB2 PRO 38 - HB2 HIS 51 far 0 97 0 - 6.7-27.0 HB VAL 119 - HB2 HIS 351 far 0 99 0 - 7.7-71.7 HG3 GLU 114 - HB2 HIS 351 far 0 99 0 - 7.7-73.2 HG2 PRO 58 - HB2 HIS 51 far 0 89 0 - 8.1-15.6 HG2 PRO 97 - HB2 HIS 51 far 0 99 0 - 8.3-12.8 HB2 LEU 89 - HB2 HIS 351 far 0 96 0 - 9.0-82.3 HB2 GLN 64 - HB2 HIS 351 far 0 100 0 - 9.4-85.4 HG2 PRO 97 - HB2 HIS 351 far 0 99 0 - 9.5-74.5 Violated in 16 structures by 2.09 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 16 assignments used, quality = 0.55: QG GLU 53 + HB2 HIS 51 OK 55 83 68 98 4.0-8.2 2086=62, 2043/1.8=60...(6) QG GLU 53 - HB2 HIS 351 far 6 83 8 - 4.2-63.9 HG3 PRO 40 - HB2 HIS 51 far 2 78 3 - 5.9-23.8 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 6.4-12.0 QB GLN 59 - HB2 HIS 351 far 0 76 0 - 6.4-55.2 HB2 LEU 68 - HB2 HIS 51 far 0 57 0 - 6.7-13.4 QB GLU 114 - HB2 HIS 351 far 0 85 0 - 7.2-52.3 QB GLN 59 - HB2 HIS 51 far 0 76 0 - 7.5-15.6 HB2 GLU 60 - HB2 HIS 351 far 0 99 0 - 7.7-78.4 HB2 LEU 68 - HB2 HIS 351 far 0 57 0 - 8.4-80.9 QB GLU 85 - HB2 HIS 351 far 0 97 0 - 8.5-61.1 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 8.9-14.4 QG GLU 90 - HB2 HIS 51 far 0 99 0 - 9.2-15.6 QG GLU 90 - HB2 HIS 351 far 0 99 0 - 9.2-61.0 HG2 PRO 109 - HB2 HIS 351 far 0 65 0 - 9.3-70.3 QB GLU 67 - HB2 HIS 51 far 0 97 0 - 9.9-15.2 Violated in 15 structures by 0.65 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 13 assignments used, quality = 0.00: QB GLU 54 - HB2 HIS 351 far 12 99 13 - 3.7-58.9 QB GLU 54 - HB2 HIS 51 far 5 99 5 - 2.3-11.4 HB2 GLU 113 - HB2 HIS 351 far 2 98 3 - 5.2-76.8 HB3 PRO 97 - HB2 HIS 51 far 2 98 3 - 6.1-12.3 HG LEU 68 - HB2 HIS 51 far 2 93 3 - 5.5-13.6 HB3 GLU 60 - HB2 HIS 351 far 2 81 3 - 6.0-79.4 QG PRO 38 - HB2 HIS 51 far 0 83 0 - 6.5-23.9 HG3 GLN 101 - HB2 HIS 51 far 0 65 0 - 6.8-16.2 HB2 GLU 41 - HB2 HIS 51 far 0 68 0 - 7.2-22.5 HB3 PRO 97 - HB2 HIS 351 far 0 98 0 - 8.5-75.5 QB GLU 99 - HB2 HIS 351 far 0 83 0 - 8.7-51.8 HB3 GLU 60 - HB2 HIS 51 far 0 81 0 - 9.1-14.7 HG LEU 68 - HB2 HIS 351 far 0 93 0 - 10.0-81.9 Violated in 20 structures by 2.05 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 1 out of 13 assignments used, quality = 0.20: HB3 GLU 53 + HB2 HIS 51 OK 20 95 23 96 4.8-8.6 2.5/2048=81, ~2043=60 HB3 GLU 53 - HB2 HIS 351 far 7 95 8 - 5.3-82.9 QB ARG 48 - HB2 HIS 351 far 2 100 3 - 1.9-59.2 HB2 LEU 62 - HB2 HIS 351 far 2 71 3 - 3.6-77.1 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 6.7-10.6 HB2 LEU 45 - HB2 HIS 51 far 0 78 0 - 7.7-16.3 HB3 GLU 41 - HB2 HIS 51 far 0 87 0 - 7.8-21.7 QB LEU 84 - HB2 HIS 351 far 0 78 0 - 8.3-58.7 HG3 PRO 109 - HB2 HIS 351 far 0 60 0 - 8.8-71.8 HG3 ARG 123 - HB2 HIS 351 far 0 71 0 - 9.3-68.8 HB2 LEU 45 - HB2 HIS 351 far 0 78 0 - 9.6-73.9 HB3 ARG 124 - HB2 HIS 351 far 0 81 0 - 9.8-61.8 HB2 LEU 62 - HB2 HIS 51 far 0 71 0 - 9.9-14.5 Violated in 19 structures by 1.96 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 10 assignments used, quality = 0.94: QB ALA 95 + HB2 HIS 51 OK 94 99 95 100 2.6-6.0 8174/1.8=99, 1718/3.0=91...(7) QB ALA 95 - HB2 HIS 351 far 5 99 5 - 3.6-53.2 QB ALA 43 - HB2 HIS 51 far 2 100 3 - 3.4-14.5 QG ARG 48 - HB2 HIS 351 far 2 96 3 - 2.8-60.4 QG ARG 66 - HB2 HIS 351 far 2 92 3 - 6.4-59.8 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 7.4-11.4 HG LEU 45 - HB2 HIS 51 far 0 98 0 - 8.2-16.7 QG ARG 66 - HB2 HIS 51 far 0 92 0 - 8.3-14.4 QB ALA 43 - HB2 HIS 351 far 0 100 0 - 9.4-44.8 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.9-16.0 Violated in 2 structures by 0.22 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 + HB3 HIS 51 OK 89 95 98 97 3.6-5.9 278/8174=67, 75/4.0=56...(5) QD PHE 50 - HB3 HIS 351 far 5 95 5 - 5.1-64.8 QE PHE 92 - HB3 HIS 351 far 2 96 3 - 4.9-58.7 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 7.2-11.4 HD2 HIS 51 - HB3 HIS 351 far 0 100 0 - 8.6-86.0 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 2 assignments used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 2.8-4.4 4.0=100 H TYR 52 - HB3 HIS 351 far 0 100 0 - 7.9-85.0 Violated in 5 structures by 0.04 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.3-3.9 4.0=95, 782/1.8=82...(8) H THR 56 - HB3 HIS 351 far 5 90 5 - 3.2-82.3 H ALA 63 - HB3 HIS 351 far 2 100 3 - 4.5-80.6 H ALA 117 - HB3 HIS 351 far 0 63 0 - 7.5-72.4 H HIS 51 - HB3 HIS 351 far 0 99 0 - 7.9-85.9 H THR 56 - HB3 HIS 51 far 0 90 0 - 8.1-10.3 H ALA 63 - HB3 HIS 51 far 0 100 0 - 8.6-13.4 H GLU 90 - HB3 HIS 351 far 0 92 0 - 9.9-83.0 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 + HB2 HIS 51 OK 87 95 98 94 4.3-5.6 75/782=57, 81/2041=53...(5) QD PHE 50 - HB2 HIS 351 far 5 95 5 - 4.3-65.4 QE PHE 92 - HB2 HIS 351 far 2 96 3 - 4.4-57.2 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 7.5-11.9 HD2 HIS 51 - HB2 HIS 351 far 0 100 0 - 8.1-86.8 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.4-3.9 782=98, 784/1.8=82...(8) H THR 56 - HB2 HIS 351 far 2 90 3 - 4.8-80.6 H ALA 63 - HB2 HIS 351 far 0 100 0 - 5.9-78.9 H ALA 117 - HB2 HIS 351 far 0 63 0 - 6.2-70.7 H HIS 51 - HB2 HIS 351 far 0 99 0 - 6.5-86.6 H THR 56 - HB2 HIS 51 far 0 90 0 - 7.5-10.3 H GLU 90 - HB2 HIS 351 far 0 92 0 - 10.0-83.7 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 2.8-4.5 4.0=100 H TYR 52 - HB2 HIS 351 far 0 99 0 - 7.3-83.3 Violated in 5 structures by 0.05 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.6-4.1 1713=100, 246/2.1=84...(10) QB ALA 95 - QB TYR 352 far 7 100 8 - 3.1-34.1 QB ALA 43 - QB TYR 52 far 0 100 0 - 6.5-15.2 QG ARG 48 - QB TYR 352 far 0 100 0 - 6.6-37.6 QG ARG 66 - QB TYR 52 far 0 76 0 - 6.9-11.7 QG ARG 48 - QB TYR 52 far 0 100 0 - 8.5-11.3 QG ARG 66 - QB TYR 352 far 0 76 0 - 9.1-43.1 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.0-4.7 1749=100, 252/2.1=96...(14) QD2 LEU 96 - QB TYR 352 far 12 100 13 - 2.8-33.0 Violated in 5 structures by 0.07 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 3 out of 21 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 2.7-5.2 3426/2.1=76, ~241=71...(16) HA GLU 54 + QB TYR 52 OK 56 85 68 98 4.9-7.1 2184/2.1=68, 2183/229=64...(10) HD3 PRO 58 + QB TYR 52 OK 28 100 30 95 2.7-8.6 2161/2.1=77, 2160/229=52...(6) HA GLU 54 - QB TYR 352 far 13 85 15 - 3.7-61.2 HD2 PRO 97 - QB TYR 352 far 10 99 10 - 3.2-60.2 HD3 PRO 98 - QB TYR 352 far 2 76 3 - 4.6-58.3 HD3 PRO 98 - QB TYR 52 far 2 76 3 - 5.6-9.4 HD3 PRO 58 - QB TYR 352 far 0 100 0 - 6.3-58.5 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.4-9.7 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 6.6-60.7 HA GLU 113 - QB TYR 352 far 0 93 0 - 6.7-59.4 HD2 PRO 126 - QB TYR 352 far 0 97 0 - 7.9-47.9 HA GLU 113 - QB TYR 52 far 0 93 0 - 7.9-17.8 QA GLY 128 - QB TYR 352 far 0 68 0 - 8.1-27.2 HA ARG 66 - QB TYR 52 far 0 96 0 - 8.1-15.0 HA VAL 104 - QB TYR 52 far 0 92 0 - 8.7-13.1 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 8.7-20.4 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.7-11.7 HA ARG 48 - QB TYR 352 far 0 78 0 - 9.2-55.4 HA VAL 104 - QB TYR 352 far 0 92 0 - 9.4-56.7 HD3 PRO 112 - QB TYR 352 far 0 99 0 - 9.7-59.9 Violated in 1 structures by 0.02 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 18 assignments used, quality = 0.76: QB ALA 63 + HA GLN 64 OK 59 62 100 94 3.7-3.9 911/3.0=50, 4.9=36...(12) QB ALA 117 + HA GLU 114 OK 41 59 100 70 2.6-3.8 1296/577=50...(5) HB3 LEU 68 - HA GLN 64 poor 10 50 20 - 2.7-8.4 QG ARG 108 - HA GLU 414 far 2 65 3 - 4.4-57.0 QB ALA 117 - HA GLU 414 far 1 59 3 - 3.9-45.4 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 5.4-8.9 QB ALA 63 - HA GLN 364 far 0 62 0 - 5.7-48.6 QB ALA 63 - HA GLU 114 far 0 60 0 - 6.7-26.1 QB ALA 63 - HA TYR 352 far 0 95 0 - 6.8-51.9 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.4-9.7 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 7.4-80.1 QB ALA 63 - HA GLU 414 far 0 60 0 - 7.5-45.4 QG ARG 108 - HA GLU 114 far 0 65 0 - 7.6-10.7 QB ALA 117 - HA TYR 52 far 0 93 0 - 8.4-18.8 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.6-11.0 HB3 LEU 68 - HA TYR 52 far 0 81 0 - 8.7-13.7 QB ALA 117 - HA TYR 352 far 0 93 0 - 9.2-42.4 HG3 ARG 70 - HA GLU 114 far 0 65 0 - 9.3-38.4 Violated in 2 structures by 0.01 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 10 98 10 - 4.0-44.8 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 10 100 10 - 2.6-43.1 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 50 + QB TYR 52 OK 94 97 98 100 1.9-6.0 60/2.1=99, 262=84...(8) QE PHE 50 - QB TYR 352 far 7 97 8 - 2.2-43.9 Violated in 1 structures by 0.08 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.5 3.2=100 H TYR 52 - QB TYR 352 far 5 100 5 - 4.3-62.6 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 2 out of 5 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.2-4.0 4.0=100 H GLU 54 + QB TYR 52 OK 70 93 85 89 3.5-6.4 ~2184=42, 61/2.1=40...(8) H GLU 54 - QB TYR 352 far 12 93 13 - 5.3-63.4 H GLU 53 - QB TYR 352 far 2 100 3 - 5.0-64.5 H ARG 44 - QB TYR 52 far 0 68 0 - 9.7-17.7 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 2 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.0-5.0 2.2/41=100, 229/2.5=91...(10) QE TYR 52 - HA TYR 352 far 7 100 8 - 3.8-60.3 Violated in 4 structures by 0.02 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 1.7-3.2 3.7=100 QD TYR 52 - HA TYR 352 far 2 92 3 - 5.0-62.2 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 4 out of 13 assignments used, quality = 0.99: QD PHE 50 + HA TYR 52 OK 95 97 100 98 3.8-5.8 278/8166=71, 2.2/2071=62...(5) QE PHE 92 + HA TYR 52 OK 67 93 85 84 2.6-7.6 160/8166=55, 109/2068=47...(6) HD2 HIS 51 + HA TYR 52 OK 41 100 48 87 4.2-7.8 2089/2084=57, 67/4.7=53...(4) QD PHE 50 + HA GLN 64 OK 29 64 45 99 4.8-8.0 275/3.0=71, 80/3.0=64...(6) QD PHE 50 - HA TYR 352 far 2 97 3 - 4.5-60.8 QE PHE 92 - HA TYR 352 far 2 93 3 - 4.6-59.5 QE PHE 92 - HA GLU 114 far 1 59 3 - 5.9-20.1 QE PHE 92 - HA GLU 414 far 0 59 0 - 6.5-57.1 QD PHE 50 - HA GLU 414 far 0 63 0 - 6.9-51.4 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 7.3-13.6 HD2 HIS 51 - HA TYR 352 far 0 100 0 - 8.1-81.5 HD2 HIS 51 - HA GLN 364 far 0 70 0 - 8.3-82.7 QE PHE 92 - HA GLN 64 far 0 61 0 - 9.0-11.3 Violated in 1 structures by 0.04 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.96: QE PHE 50 + HA TYR 52 OK 94 100 95 99 1.8-6.1 60/41=71, 262/2.5=67...(9) QE PHE 50 + HA GLN 64 OK 34 69 53 95 4.3-10.0 264/3.0=64, 265/3.0=46...(7) QE PHE 50 - HA TYR 352 far 5 100 5 - 4.9-62.7 QE PHE 50 - HA GLU 414 far 0 67 0 - 5.8-53.4 Violated in 2 structures by 0.05 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 H TYR 52 - HA TYR 352 far 0 100 0 - 7.0-83.8 H GLN 71 - HA GLN 64 far 0 68 0 - 8.3-9.7 H TYR 52 - HA GLU 414 far 0 67 0 - 8.3-73.2 H TYR 52 - HA GLN 64 far 0 69 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.3 799=94, 150/41=33...(6) H GLU 54 - HA TYR 52 far 7 93 8 - 3.7-6.4 H GLU 53 - HA TYR 352 far 2 100 3 - 4.3-84.9 H GLU 54 - HA TYR 352 far 2 93 3 - 3.8-83.1 H GLU 54 - HA GLN 364 far 0 61 0 - 8.1-78.4 H GLU 53 - HA GLN 64 far 0 70 0 - 8.8-12.0 H GLU 53 - HA GLN 364 far 0 70 0 - 9.9-80.4 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 11 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.6-3.9 1624=98, 1294/3.0=79...(10) QG2 THR 56 + HA GLU 53 OK 47 65 78 93 3.3-6.3 ~2101=33, ~2120=32...(16) QG2 THR 56 - HA GLU 353 far 5 65 8 - 4.9-55.1 QB ALA 116 - HA ALA 417 far 5 96 5 - 5.3-46.7 QB ALA 116 - HA GLU 353 far 0 98 0 - 6.9-49.4 QB ALA 116 - HA GLU 53 far 0 98 0 - 8.1-15.1 QG2 THR 56 - HA ALA 117 far 0 62 0 - 8.4-19.8 QG2 THR 56 - HA ALA 417 far 0 62 0 - 8.6-45.8 HG3 GLN 91 - HA GLU 353 far 0 76 0 - 8.8-79.6 HG3 GLN 91 - HA ALA 417 far 0 72 0 - 9.2-66.6 HG3 GLN 91 - HA GLU 53 far 0 76 0 - 9.7-16.3 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 9 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 53 - QG GLU 353 far 5 100 5 - 4.0-67.2 QB ARG 48 - QG GLU 353 far 0 97 0 - 5.4-38.7 HB ILE 100 - QG GLU 53 far 0 81 0 - 7.5-13.8 HB ILE 100 - QG GLU 353 far 0 81 0 - 7.9-60.4 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 8.9-18.5 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 9.5-53.9 QB ARG 48 - QG GLU 53 far 0 97 0 - 10.0-14.1 HB3 ARG 124 - QG GLU 53 far 0 100 0 - 10.0-21.9 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 55 + QG GLU 53 OK 97 99 98 100 2.2-5.1 1710=98, 1709/2.5=63...(13) QB ALA 55 - QG GLU 353 far 5 99 5 - 3.7-38.5 QB ALA 102 - QG GLU 353 far 0 99 0 - 5.3-31.1 QB ALA 42 - QG GLU 53 far 0 100 0 - 7.6-18.8 Violated in 13 structures by 0.34 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.91: QG2 THR 56 + QG GLU 53 OK 91 99 93 100 1.7-6.1 2081/2.5=60, 1766=50...(22) QG2 THR 56 - QG GLU 353 far 10 99 10 - 2.2-37.8 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 6.0-62.5 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.1-13.4 HG3 GLN 91 - QG GLU 353 far 0 96 0 - 8.5-61.5 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.7-13.2 Violated in 3 structures by 0.22 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 9 assignments used, quality = 0.00: HB3 LEU 96 - QG GLU 353 far 5 100 5 - 5.0-63.8 QG2 ILE 100 - QG GLU 353 far 4 87 5 - 6.2-32.8 QG1 VAL 88 - QG GLU 353 far 2 97 3 - 6.5-36.3 QD1 LEU 93 - QG GLU 353 far 2 89 3 - 6.3-36.2 QG2 ILE 100 - QG GLU 53 far 0 87 0 - 6.9-11.4 HB3 LEU 96 - QG GLU 53 far 0 100 0 - 8.1-11.6 QG1 VAL 88 - QG GLU 53 far 0 97 0 - 8.2-12.3 QD1 LEU 118 - QG GLU 353 far 0 93 0 - 9.0-29.0 QD1 LEU 93 - QG GLU 53 far 0 89 0 - 9.1-14.2 Violated in 19 structures by 2.21 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 9 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 10 76 13 - 3.9-13.3 QG GLU 53 - HB3 GLU 353 far 5 100 5 - 4.0-67.2 HB2 GLU 60 - HB3 GLU 53 far 1 57 3 - 4.0-10.8 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 5.6-12.7 HB3 GLN 64 - HB3 GLU 353 far 0 92 0 - 6.4-82.3 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 6.4-83.4 QG GLU 90 - HB3 GLU 353 far 0 90 0 - 7.9-56.3 QB GLN 71 - HG2 ARG 78 far 0 66 0 - 8.5-16.7 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 8 assignments used, quality = 0.91: QG2 THR 56 + HB3 GLU 53 OK 91 93 98 100 1.6-5.0 2078/2.5=70, 2082/1.8=60...(16) QG2 THR 56 - HB3 GLU 353 far 2 93 3 - 3.8-54.8 HB3 LEU 62 - HB3 GLU 353 far 2 89 3 - 4.6-82.6 HG3 GLN 91 - HB3 GLU 353 far 0 87 0 - 8.0-80.0 HB3 LEU 62 - HB3 GLU 53 far 0 89 0 - 8.9-14.6 HG3 GLN 91 - HB3 GLU 53 far 0 87 0 - 9.1-15.9 HB3 LEU 62 - HG2 ARG 78 far 0 63 0 - 9.9-20.7 Violated in 8 structures by 0.18 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 2 out of 9 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 91 93 98 100 1.8-5.5 2081/1.8=78, 2078/2.5=72...(16) ?HB3 LEU 73 + QB ARG 70 OK 22 71 100 31 3.5-5.5 1905/2.5=11, 998/2098=11...(6) QG2 THR 56 - HB2 GLU 353 far 2 93 3 - 4.7-56.1 HB3 LEU 62 - HB2 GLU 353 far 2 89 3 - 4.4-84.2 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 6.3-11.9 HG3 GLN 91 - HB2 GLU 353 far 0 87 0 - 8.3-81.2 HB3 LEU 62 - HB2 GLU 53 far 0 89 0 - 8.5-14.6 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 8.6-13.4 HG3 GLN 91 - HB2 GLU 53 far 0 87 0 - 9.6-16.7 Violated in 2 structures by 0.02 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 9 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QB ARG 70 poor 12 43 85 33 3.5-5.5 213/2.5=15, 997/2098=8...(5) HB3 ARG 78 - QB ARG 70 far 0 72 0 - 5.2-11.8 QB ALA 63 - HB2 GLU 353 far 0 100 0 - 5.8-54.7 QG ARG 108 - QB ARG 70 far 0 72 0 - 6.1-32.0 HB2 LEU 96 - HB2 GLU 353 far 0 100 0 - 6.2-84.1 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 6.5-11.3 QB ALA 63 - QB ARG 70 far 0 86 0 - 6.5-9.1 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.1-13.5 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 8 assignments used, quality = 0.93: HA TYR 52 + QG GLU 53 OK 93 100 98 96 3.0-5.5 2073/801=62, 41/2088=55...(9) HA TYR 52 - QG GLU 353 far 7 100 8 - 4.3-66.1 HD2 PRO 58 - QG GLU 353 far 2 98 3 - 5.6-59.8 HA GLN 64 - QG GLU 353 far 0 83 0 - 6.1-62.0 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 6.3-9.9 HA ALA 63 - QG GLU 353 far 0 100 0 - 7.0-63.9 HA GLN 64 - QG GLU 53 far 0 83 0 - 7.7-13.0 HA ALA 63 - QG GLU 53 far 0 100 0 - 9.2-14.1 Violated in 5 structures by 0.27 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 14 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 2.9-6.2 4.5/1710=72...(16) HD2 PRO 97 - QG GLU 53 poor 18 99 25 75 5.3-10.2 3426/2088=50...(5) HA GLU 54 - QG GLU 353 far 10 100 10 - 1.9-63.0 HD3 PRO 98 - QG GLU 353 far 7 98 8 - 5.4-59.9 HD2 PRO 97 - QG GLU 353 far 2 99 3 - 2.0-61.9 HD3 PRO 58 - QG GLU 353 far 2 97 3 - 4.2-60.3 HD3 PRO 58 - QG GLU 53 far 2 97 3 - 6.4-10.1 QA GLY 128 - QG GLU 53 far 2 96 3 - 5.8-24.6 HD2 PRO 40 - QG GLU 53 far 0 85 0 - 6.7-25.8 HA ARG 48 - QG GLU 353 far 0 99 0 - 6.8-57.9 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 7.3-14.5 HA ARG 66 - QG GLU 53 far 0 68 0 - 8.4-16.5 QA GLY 128 - QG GLU 353 far 0 96 0 - 9.1-29.2 HA ARG 66 - QG GLU 353 far 0 68 0 - 9.8-60.2 Violated in 18 structures by 0.52 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.85: HB2 HIS 51 + QG GLU 53 OK 85 100 85 100 4.0-8.2 1.8/2043=90, 2048=83...(6) HB2 HIS 51 - QG GLU 353 far 10 100 10 - 4.2-63.9 Violated in 10 structures by 0.34 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + QG GLU 53 OK 97 99 98 100 3.8-6.0 2.2/2088=88, 235/1710=75...(12) QE TYR 52 - QG GLU 353 far 10 99 10 - 2.2-44.7 Violated in 10 structures by 0.29 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.2-5.5 41/2084=70, 2.2/2087=60...(14) QD TYR 52 - QG GLU 353 far 7 99 8 - 2.9-46.3 Violated in 4 structures by 0.17 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.47: HD2 HIS 51 + QG GLU 53 OK 47 100 50 94 2.2-8.1 67/3.3=59, 4.2/258=45...(6) QD PHE 50 - QG GLU 53 poor 19 93 20 - 4.9-8.0 HD2 HIS 51 - QG GLU 353 far 2 100 3 - 5.0-63.1 QE PHE 92 - QG GLU 53 far 2 97 3 - 4.9-10.4 QD PHE 50 - QG GLU 353 far 2 93 3 - 3.7-44.4 QE PHE 92 - QG GLU 353 far 0 97 0 - 5.7-43.9 Violated in 9 structures by 0.90 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 5 assignments used, quality = 0.53: QE PHE 50 + QG GLU 53 OK 53 76 83 85 3.4-8.6 797/801=47, 60/2088=28...(6) QE PHE 50 - QG GLU 353 far 6 76 8 - 3.0-46.2 QD PHE 47 - QG GLU 353 far 2 73 3 - 5.8-40.3 HE21 GLN 105 - QG GLU 353 far 0 97 0 - 8.3-61.2 QD PHE 47 - QG GLU 53 far 0 73 0 - 9.0-12.8 Violated in 12 structures by 0.54 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 6 assignments used, quality = 0.97: H THR 56 + QG GLU 53 OK 94 95 100 100 1.6-4.7 814=91, 3.6/1710=61...(13) H HIS 51 + QG GLU 53 OK 45 100 53 87 4.4-7.8 784/2043=44, 320/2089=42...(5) H THR 56 - QG GLU 353 far 7 95 8 - 5.1-65.3 H HIS 51 - QG GLU 353 far 5 100 5 - 3.8-63.0 H ALA 63 - QG GLU 353 far 2 100 3 - 5.2-63.8 H ALA 63 - QG GLU 53 far 0 100 0 - 7.3-11.8 Violated in 3 structures by 0.05 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.77: HE1 HIS 51 + QG GLU 53 OK 77 100 78 100 2.0-8.8 258=90, 259/2.5=84...(9) HE1 HIS 51 - QG GLU 353 far 7 100 8 - 2.3-65.9 H GLN 64 - QG GLU 353 far 2 68 3 - 4.4-64.2 H GLN 64 - QG GLU 53 far 2 68 3 - 6.3-11.4 H LEU 93 - QG GLU 353 far 0 81 0 - 8.1-63.2 Violated in 3 structures by 0.50 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 2 out of 5 assignments used, quality = 1.00: H GLU 53 + QG GLU 53 OK 98 100 100 98 1.8-4.1 801=62, 3.0/96=43...(13) H GLU 54 + QG GLU 53 OK 92 97 100 95 1.6-4.6 718/3.3=46, 4.5=44...(12) H GLU 53 - QG GLU 353 far 8 100 8 - 4.3-66.9 H GLU 54 - QG GLU 353 far 7 97 8 - 3.2-65.2 H ARG 44 - QG GLU 53 far 0 76 0 - 9.4-19.2 Violated in 2 structures by 0.01 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 6 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.0-4.5 816=85, 2096/1.8=73...(11) H HIS 51 - HB3 GLU 53 far 5 97 5 - 4.6-9.1 H THR 56 - HB3 GLU 353 far 4 85 5 - 4.8-85.5 H ALA 63 - HB3 GLU 353 far 2 99 3 - 4.0-84.0 H ALA 63 - HB3 GLU 53 far 0 99 0 - 6.4-12.7 H HIS 51 - HB3 GLU 353 far 0 97 0 - 6.7-81.8 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 4 assignments used, quality = 1.00: H GLU 53 + HB3 GLU 53 OK 98 99 100 98 2.1-3.9 3.8=88, 801/2.5=53...(8) H GLU 54 + HB3 GLU 53 OK 83 89 100 94 2.2-4.7 718/3.0=52, 4.7=47...(8) H GLU 54 - HB3 GLU 353 far 7 89 8 - 4.4-85.5 H GLU 53 - HB3 GLU 353 far 0 99 0 - 6.3-86.4 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 8 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 1.7-4.7 814/2.5=82, 816/1.8=79...(11) H HIS 51 - HB2 GLU 53 far 5 100 5 - 6.3-8.8 H ALA 63 - HB2 GLU 353 far 2 100 3 - 4.5-85.6 H HIS 51 - HB2 GLU 353 far 2 100 3 - 6.2-82.9 H THR 56 - HB2 GLU 353 far 2 99 3 - 5.6-87.1 H ALA 63 - HB2 GLU 53 far 0 100 0 - 6.5-12.4 H ALA 63 - QB ARG 70 far 0 86 0 - 8.3-11.2 H GLU 90 - QB ARG 70 far 0 58 0 - 9.8-13.4 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 5 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 96 99 100 96 2.1-4.0 3.8=82, 801/2.5=51...(8) H GLU 54 + HB2 GLU 53 OK 81 89 100 91 2.6-4.5 718/3.0=50, 4.7=43...(9) H GLU 54 - HB2 GLU 353 far 4 89 5 - 4.7-87.1 H GLU 53 - HB2 GLU 353 far 0 99 0 - 6.5-87.5 H ARG 44 - QB ARG 70 far 0 46 0 - 9.0-12.1 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 70 74 98 97 2.8-4.9 2610/2.5=57, 997/2.5=52...(11) H GLN 71 + QB ARG 70 OK 52 53 100 98 2.0-3.0 4.0=84, 285/2.5=40...(13) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.3-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.1-2.5 718=87, 4.5/96=26...(10) H GLU 54 - HA GLU 353 far 11 89 13 - 2.1-86.1 H GLU 53 - HA GLU 353 far 0 99 0 - 5.1-85.9 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 6 assignments used, quality = 0.92: HB3 GLU 53 + HB THR 56 OK 92 97 95 100 2.0-6.6 2081/2.1=80, ~2078=53...(19) HB3 GLU 53 - HB THR 356 far 5 97 5 - 5.8-87.0 QB ARG 48 - HB THR 356 far 2 85 3 - 4.0-54.0 HB ILE 100 - HB THR 56 far 0 95 0 - 8.1-16.1 HG2 ARG 123 - HB THR 356 far 0 83 0 - 8.7-74.3 HG2 ARG 123 - HB THR 56 far 0 83 0 - 8.9-22.8 Violated in 2 structures by 0.10 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 11 assignments used, quality = 0.90: HB3 GLU 60 + HB THR 56 OK 78 98 80 100 2.2-6.3 2233/2.1=74, 3.0/2104=57...(20) HB2 GLU 53 + HB THR 56 OK 53 78 68 100 1.7-6.5 1.8/2101=62, ~2081=48...(17) QB GLU 54 - HB THR 356 far 6 78 8 - 1.6-64.5 HG LEU 93 - HB THR 356 far 2 100 3 - 4.7-83.6 HB3 GLU 60 - HB THR 356 far 2 98 3 - 4.8-86.0 QB GLU 54 - HB THR 56 far 2 78 3 - 5.4-8.0 HB2 GLU 53 - HB THR 356 far 0 78 0 - 6.9-88.6 HB3 PRO 98 - HB THR 356 far 0 99 0 - 8.3-81.6 QB ARG 123 - HB THR 56 far 0 78 0 - 9.0-18.8 QB ARG 123 - HB THR 356 far 0 78 0 - 9.6-54.2 HB2 GLU 113 - HB THR 56 far 0 81 0 - 9.9-24.2 Violated in 4 structures by 0.04 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 9 assignments used, quality = 0.97: QG GLU 53 + HB THR 56 OK 92 100 93 100 1.5-6.1 2078/2.1=72, 2.5/2101=54...(23) HB2 GLU 60 + HB THR 56 OK 65 78 83 100 2.1-6.5 2236/2.1=58, 3.0/2104=56...(21) QG GLU 53 - HB THR 356 far 5 100 5 - 3.9-66.6 HB3 GLN 64 - HB THR 56 far 5 99 5 - 5.2-9.5 HB2 GLU 60 - HB THR 356 far 2 78 3 - 3.8-85.0 QG GLU 90 - HB THR 356 far 0 99 0 - 7.1-55.6 HB3 GLN 64 - HB THR 356 far 0 99 0 - 7.2-81.8 QB GLU 67 - HB THR 56 far 0 68 0 - 9.4-13.8 QB GLU 67 - HB THR 356 far 0 68 0 - 9.5-59.0 Violated in 1 structures by 0.03 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLU 60 + HB THR 56 OK 85 100 85 100 2.9-6.2 2231/2.1=79, ~1765=57...(18) HG2 GLU 60 - HB THR 356 far 2 100 3 - 4.6-87.1 HB2 PRO 58 - HB THR 356 far 0 92 0 - 6.0-81.3 HB2 PRO 98 - HB THR 356 far 0 98 0 - 7.6-79.8 HB2 PRO 58 - HB THR 56 far 0 92 0 - 7.7-10.1 QG GLN 105 - HB THR 356 far 0 99 0 - 7.8-63.3 Violated in 15 structures by 0.71 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.95: HG3 GLU 60 + HB THR 56 OK 95 95 100 100 1.9-5.3 1765/2.1=83, ~2231=58...(18) HG3 GLU 60 - HB THR 356 far 2 95 3 - 4.3-88.0 HB2 PRO 58 - HB THR 356 far 0 68 0 - 6.0-81.3 HB2 PRO 58 - HB THR 56 far 0 68 0 - 7.7-10.1 QG GLU 99 - HB THR 356 far 0 60 0 - 7.9-58.8 QG GLU 99 - HB THR 56 far 0 60 0 - 8.7-17.1 HG2 GLN 101 - HB THR 356 far 0 99 0 - 8.8-83.7 Violated in 5 structures by 0.11 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.7-4.2 1707/3.0=76, 8150/3.0=68...(13) QB ALA 55 - HA THR 356 far 5 100 5 - 4.0-58.6 QB ALA 102 - HA THR 356 far 2 97 3 - 4.5-50.4 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 9 assignments used, quality = 0.97: QG GLU 53 + HA THR 56 OK 87 100 88 100 3.5-6.6 2078/3.2=71, 814/3.0=70...(23) HB2 GLU 60 + HA THR 56 OK 76 78 98 100 1.8-5.0 2236/3.2=57, 3.0/2108=56...(17) QG GLU 53 - HA THR 356 far 2 100 3 - 5.7-64.7 HB3 GLN 64 - HA THR 356 far 2 99 3 - 5.4-79.6 HB2 GLU 60 - HA THR 356 far 2 78 3 - 5.7-87.2 QG GLU 90 - HA THR 356 far 0 99 0 - 6.3-53.6 HB3 GLN 64 - HA THR 56 far 0 99 0 - 7.1-11.1 HB2 LEU 68 - HA THR 356 far 0 92 0 - 8.8-73.1 QB GLU 67 - HA THR 356 far 0 68 0 - 10.0-57.1 Violated in 1 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 1.7-4.7 2229/3.2=83, 2105/110=63...(20) HG3 GLU 60 - HA THR 356 far 0 100 0 - 6.7-86.0 HG2 GLN 101 - HA THR 356 far 0 71 0 - 7.8-85.3 QG GLU 99 - HA THR 356 far 0 97 0 - 8.1-60.9 QG GLU 99 - HA THR 56 far 0 97 0 - 9.0-17.3 HG2 GLU 67 - HA THR 356 far 0 71 0 - 9.4-76.3 Violated in 1 structures by 0.00 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 11 assignments used, quality = 0.98: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 1.5-5.4 2233/3.2=79, 3.0/2108=68...(19) HB2 GLU 53 + HA THR 56 OK 61 87 70 100 3.7-7.3 2096/3.0=62, ~2081=56...(21) QB GLU 54 - HA THR 356 far 5 68 8 - 3.9-66.5 HG LEU 93 - HA THR 356 far 5 100 5 - 3.4-81.3 QB GLU 54 - HA THR 56 far 0 68 0 - 6.6-7.5 HB3 GLU 60 - HA THR 356 far 0 95 0 - 6.7-87.4 HB3 PRO 98 - HA THR 356 far 0 100 0 - 6.8-83.9 HB2 GLU 53 - HA THR 356 far 0 87 0 - 7.2-86.5 QB ARG 123 - HA THR 356 far 0 87 0 - 8.0-56.2 QB ARG 123 - HA THR 56 far 0 87 0 - 8.3-19.5 HB VAL 104 - HA THR 56 far 0 68 0 - 9.6-20.1 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 5 assignments used, quality = 0.00: HG2 GLN 91 - HA THR 356 far 2 100 3 - 5.6-75.5 HG2 ARG 123 - HA THR 356 far 0 89 0 - 7.1-76.6 HG2 ARG 123 - HA THR 56 far 0 89 0 - 8.2-23.5 QB ARG 66 - HA THR 356 far 0 78 0 - 9.8-58.0 QB ARG 66 - HA THR 56 far 0 78 0 - 9.9-14.6 Violated in 20 structures by 5.55 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 10 assignments used, quality = 0.00: HA GLU 54 - HA THR 56 far 17 97 18 - 6.1-6.9 HA ARG 48 - HA THR 356 far 2 99 3 - 4.7-73.1 HA GLU 54 - HA THR 356 far 2 97 3 - 5.4-86.8 HD3 PRO 58 - HA THR 356 far 2 68 3 - 5.1-83.9 HD3 PRO 58 - HA THR 56 far 2 68 3 - 6.0-7.4 QA GLY 128 - HA THR 56 far 0 100 0 - 7.4-29.3 HD3 PRO 98 - HA THR 356 far 0 99 0 - 7.6-83.3 HD2 PRO 97 - HA THR 356 far 0 76 0 - 7.9-85.6 HD2 PRO 97 - HA THR 56 far 0 76 0 - 8.1-13.4 HD2 PRO 126 - HA THR 56 far 0 85 0 - 9.6-28.5 Violated in 19 structures by 0.92 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 61 - QB ALA 355 far 7 100 8 - 3.5-28.4 QB ALA 61 - QB ALA 55 far 2 100 3 - 2.9-7.5 HG LEU 96 - QB ALA 355 far 0 83 0 - 6.1-55.8 HG LEU 96 - QB ALA 55 far 0 83 0 - 8.2-13.1 HB2 ARG 124 - QB ALA 55 far 0 100 0 - 8.6-23.5 HB3 ARG 103 - QB ALA 55 far 0 78 0 - 9.5-17.9 HB3 ARG 103 - QB ALA 355 far 0 78 0 - 9.9-50.2 Violated in 19 structures by 2.45 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 13 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.7-5.0 4.5=100 HA GLU 54 - QB ALA 355 far 10 100 10 - 1.8-57.1 HD2 PRO 97 - QB ALA 355 far 7 95 8 - 5.3-56.1 QA GLY 128 - QB ALA 55 far 5 99 5 - 2.6-24.9 HA ARG 48 - QB ALA 355 far 2 100 3 - 5.6-45.7 HD3 PRO 58 - QB ALA 355 far 2 90 3 - 2.5-54.6 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 6.2-54.2 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 6.8-8.3 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 7.2-10.9 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 7.4-23.8 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 7.5-14.8 HD2 PRO 40 - QB ALA 55 far 0 93 0 - 8.9-27.9 QA GLY 128 - QB ALA 355 far 0 99 0 - 9.9-25.0 Violated in 20 structures by 0.32 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.77: QG2 THR 56 + HA ALA 55 OK 77 85 93 98 4.7-6.0 818/3.6=59, 812/3.0=59...(8) QG2 THR 56 - HA ALA 355 far 4 85 5 - 1.7-54.0 HG3 GLN 91 - HA ALA 355 far 0 76 0 - 6.8-76.5 Violated in 20 structures by 1.24 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 10 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.9-4.6 808/3.0=79, 2.5/2117=66...(6) HB3 GLU 60 - HA ALA 55 far 10 97 10 - 5.3-9.8 QB GLU 54 - HA ALA 355 far 7 100 8 - 3.8-68.4 HB3 GLU 60 - HA ALA 355 far 2 97 3 - 3.7-86.6 HG LEU 93 - HA ALA 355 far 2 87 3 - 5.7-80.8 HB3 PRO 97 - HA ALA 355 far 2 83 3 - 5.1-86.7 HB3 PRO 98 - HA ALA 355 far 2 68 3 - 2.7-86.7 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 7.1-14.0 HB2 ARG 103 - HA ALA 55 far 0 85 0 - 9.4-20.5 HB2 ARG 103 - HA ALA 355 far 0 85 0 - 9.5-82.3 Violated in 4 structures by 0.03 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 11 assignments used, quality = 0.00: HB3 GLU 125 - HA ALA 55 far 7 95 8 - 5.6-24.2 QB ALA 61 - HA ALA 55 far 6 60 10 - 5.1-8.7 QB ALA 61 - HA ALA 355 far 5 60 8 - 4.1-52.2 HB3 GLN 101 - HA ALA 355 far 3 63 5 - 5.4-83.6 HB2 LEU 93 - HA ALA 355 far 2 99 3 - 3.5-78.1 HG LEU 122 - HA ALA 355 far 0 96 0 - 7.7-78.9 HG LEU 122 - HA ALA 55 far 0 96 0 - 8.6-19.9 HB2 ARG 124 - HA ALA 55 far 0 71 0 - 9.4-27.9 HG LEU 118 - HA ALA 55 far 0 96 0 - 9.6-22.3 HB3 ARG 103 - HA ALA 355 far 0 99 0 - 9.8-81.3 HB3 ARG 103 - HA ALA 55 far 0 99 0 - 9.8-21.0 Violated in 19 structures by 1.78 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 11 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.5-4.8 2.5/2115=74, 813/3.6=57...(10) HA GLU 54 - HA ALA 355 far 5 100 5 - 2.6-87.6 HD3 PRO 98 - HA ALA 355 far 5 100 5 - 5.5-86.0 QA GLY 128 - HA ALA 55 far 5 99 5 - 4.9-29.5 HD2 PRO 97 - HA ALA 355 far 5 95 5 - 4.9-85.1 HD3 PRO 58 - HA ALA 355 far 2 90 3 - 4.9-86.5 HD3 PRO 58 - HA ALA 55 far 2 90 3 - 5.9-9.0 HD2 PRO 126 - HA ALA 55 far 0 98 0 - 7.3-28.4 HA ARG 48 - HA ALA 355 far 0 100 0 - 7.8-72.5 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 7.8-12.4 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 8.6-17.6 Violated in 2 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 2 out of 8 assignments used, quality = 0.94: HE21 GLN 64 + HB THR 56 OK 84 99 85 100 2.8-5.8 919/2.1=61, 1.7/184=54...(12) H GLY 57 + HB THR 56 OK 62 63 100 100 3.1-4.4 4.4=80, 3.6/110=78...(12) HE21 GLN 64 - HB THR 356 far 2 99 3 - 4.8-84.9 H GLY 57 - HB THR 356 far 0 63 0 - 6.1-85.1 HE21 GLN 59 - HB THR 356 far 0 68 0 - 6.7-78.7 HE21 GLN 101 - HB THR 356 far 0 76 0 - 6.7-85.1 HE21 GLN 59 - HB THR 56 far 0 68 0 - 7.7-11.9 H PHE 47 - HB THR 356 far 0 99 0 - 8.9-72.0 Violated in 0 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.1-3.6 3.0/110=82, 4.1=80...(13) H ALA 63 - HB THR 356 far 2 99 3 - 4.1-84.1 H THR 56 - HB THR 356 far 2 87 3 - 4.3-87.1 H ALA 63 - HB THR 56 far 0 99 0 - 5.5-9.3 H HIS 51 - HB THR 56 far 0 98 0 - 5.9-10.8 H HIS 51 - HB THR 356 far 0 98 0 - 6.8-81.0 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 6 assignments used, quality = 0.76: H GLU 53 + HB THR 56 OK 76 83 95 97 1.8-6.7 3.8/2101=61, 4.7/44=44...(12) H GLN 59 - HB THR 356 far 2 78 3 - 3.7-81.7 H GLN 59 - HB THR 56 far 2 78 3 - 5.9-8.9 H GLU 53 - HB THR 356 far 0 83 0 - 6.7-85.7 H GLY 127 - HB THR 56 far 0 78 0 - 8.7-30.6 H GLN 101 - HB THR 356 far 0 60 0 - 9.9-81.8 Violated in 2 structures by 0.09 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 2 out of 10 assignments used, quality = 0.85: H GLY 57 + HA THR 56 OK 81 81 100 100 2.9-3.5 3.6=100 HE21 GLN 64 + HA THR 56 OK 25 92 30 91 3.9-7.3 919/111=38, 2118/110=31...(11) HE21 GLN 64 - HA THR 356 far 2 92 3 - 2.4-82.8 H ALA 95 - HA THR 356 far 2 76 3 - 4.2-79.2 HE21 GLN 59 - HA THR 356 far 0 85 0 - 5.6-81.1 H GLY 57 - HA THR 356 far 0 81 0 - 6.2-87.4 HE21 GLN 59 - HA THR 56 far 0 85 0 - 6.3-10.7 HE21 GLN 101 - HA THR 356 far 0 90 0 - 7.3-82.9 H PHE 47 - HA THR 356 far 0 95 0 - 9.4-69.8 H ALA 95 - HA THR 56 far 0 76 0 - 9.9-15.3 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 7 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.8-2.9 3.0=100 H HIS 51 - HA THR 356 far 2 100 3 - 4.6-78.9 H ALA 63 - HA THR 56 far 0 99 0 - 5.6-10.2 H THR 56 - HA THR 356 far 0 100 0 - 6.1-88.0 H HIS 51 - HA THR 56 far 0 100 0 - 6.4-12.3 H ALA 63 - HA THR 356 far 0 99 0 - 6.5-82.0 H GLU 90 - HA THR 356 far 0 65 0 - 8.6-75.4 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.79: H GLY 57 + HA ALA 55 OK 79 81 100 97 3.2-5.0 8151/2.1=81, 4.3/2114=59...(6) H ALA 95 - HA ALA 355 far 11 85 13 - 4.6-78.7 HE21 GLN 101 - HA ALA 355 far 3 68 5 - 4.9-82.5 H GLY 57 - HA ALA 355 far 2 81 3 - 4.4-87.6 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 8.1-12.5 HE21 GLN 59 - HA ALA 355 far 0 76 0 - 8.7-83.6 Violated in 1 structures by 0.03 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.5 3.6=100 H THR 56 - HA ALA 355 far 5 100 5 - 4.6-87.4 H HIS 51 - HA ALA 355 far 2 96 3 - 4.7-78.3 H HIS 51 - HA ALA 55 far 0 96 0 - 7.7-13.2 H ALA 63 - HA ALA 355 far 0 92 0 - 8.4-81.2 H ALA 63 - HA ALA 55 far 0 92 0 - 9.7-13.4 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 4 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 3.0=100 H ALA 55 - HA ALA 355 far 2 99 3 - 5.4-88.1 H ASP 120 - HA ALA 55 far 0 90 0 - 6.7-19.9 H ASP 120 - HA ALA 355 far 0 90 0 - 7.6-81.2 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 2 out of 10 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 OK 21 100 28 76 2.9-7.4 846/3.7=39, 843/3.7=31...(4) HE21 GLN 101 - HA3 GLY 357 far 10 100 10 - 3.1-79.4 H ALA 95 - HA3 GLY 357 far 5 100 5 - 4.2-75.6 H LEU 122 - HA3 GLY 357 far 0 60 0 - 6.5-75.9 H ALA 95 - HA3 GLY 57 far 0 100 0 - 7.2-14.0 H LEU 122 - HA3 GLY 57 far 0 60 0 - 7.2-17.9 H GLY 57 - HA3 GLY 357 far 0 100 0 - 7.3-84.6 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 7.7-16.1 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 9.9-81.6 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 2 out of 11 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 OK 20 100 28 74 3.9-7.6 846/3.7=37, 843/3.7=29...(5) HE21 GLN 101 - HA2 GLY 357 far 5 100 5 - 2.6-80.0 H ALA 95 - HA2 GLY 357 far 5 98 5 - 4.5-76.2 HE21 GLN 64 - HA2 GLY 357 far 0 60 0 - 6.6-79.5 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 6.8-9.4 H GLY 57 - HA2 GLY 357 far 0 99 0 - 7.1-85.1 H LEU 122 - HA2 GLY 357 far 0 78 0 - 7.5-75.7 H LEU 122 - HA2 GLY 57 far 0 78 0 - 8.0-19.3 H ALA 95 - HA2 GLY 57 far 0 98 0 - 8.4-13.3 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 8.8-14.6 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 3 out of 7 assignments used, quality = 0.77: H GLN 59 + HA2 GLY 57 OK 58 60 100 97 3.3-4.8 2130/1.8=75, 832/3.7=48...(7) H GLU 54 + HA2 GLY 57 OK 29 73 53 76 5.0-7.7 ~2185=42, 159/3.0=31...(4) H GLU 53 + HA2 GLY 57 OK 23 95 65 38 2.7-7.5 159/3.0=27, 2130/1.8=15 H GLU 53 - HA2 GLY 357 far 0 95 0 - 6.8-80.4 H GLU 54 - HA2 GLY 357 far 0 73 0 - 7.7-83.6 H GLN 59 - HA2 GLY 357 far 0 60 0 - 8.3-84.4 H GLY 127 - HA2 GLY 57 far 0 60 0 - 8.5-30.4 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 7 assignments used, quality = 0.55: H GLN 59 + HA3 GLY 57 OK 55 60 100 92 3.0-4.9 170=55, 832/3.7=42...(6) H GLU 54 - HA3 GLY 57 poor 17 73 23 - 4.8-7.8 H GLU 53 - HA3 GLY 57 poor 11 95 33 34 2.5-7.5 159/3.0=23, 2129/1.8=14 H GLU 53 - HA3 GLY 357 far 2 95 3 - 5.5-79.9 H GLU 54 - HA3 GLY 357 far 0 73 0 - 6.3-83.1 H GLN 59 - HA3 GLY 357 far 0 60 0 - 8.0-83.9 H GLY 127 - HA3 GLY 57 far 0 60 0 - 8.0-29.0 Violated in 4 structures by 0.03 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.86: QG2 VAL 119 + HB2 PRO 58 OK 86 99 88 100 2.0-11.0 2140/1.8=77, 1760/3.0=60...(22) QG2 VAL 119 - HB2 PRO 358 far 17 99 18 - 1.8-48.6 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.1-10.6 Violated in 5 structures by 0.97 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.80: QB ALA 116 + HB2 PRO 58 OK 80 100 80 100 1.6-15.4 2138/1.8=87, 2.1/8259=69...(23) QB ALA 116 - HB2 PRO 358 poor 20 100 20 - 1.8-50.4 Violated in 4 structures by 1.33 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.85: QG1 VAL 119 + HB2 PRO 58 OK 85 100 85 100 2.4-11.6 2.1/2131=86, 2139/1.8=80...(23) QG1 VAL 119 - HB2 PRO 358 far 17 100 18 - 2.7-48.7 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 6.2-11.8 Violated in 3 structures by 0.92 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 20 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HA GLU 113 + HB2 PRO 58 OK 32 87 48 77 4.6-21.3 3842/2132=49...(4) HD2 PRO 97 - HB2 PRO 58 far 7 100 8 - 5.3-11.3 HA GLU 54 - HB2 PRO 58 far 2 92 3 - 5.1-10.6 HA GLU 113 - HB2 PRO 358 far 2 87 3 - 5.7-79.1 HA3 GLY 94 - HB2 PRO 358 far 0 63 0 - 6.6-74.0 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 6.6-81.1 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 7.0-15.7 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 7.0-79.7 HA2 GLY 110 - HB2 PRO 58 far 0 100 0 - 7.1-26.2 HD3 PRO 58 - HB2 PRO 358 far 0 100 0 - 7.6-81.5 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 7.6-15.0 HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 7.8-80.8 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 8.3-23.0 QA GLY 128 - HB2 PRO 58 far 0 78 0 - 8.6-23.7 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 8.8-15.7 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 8.9-83.1 HA ARG 48 - HB2 PRO 58 far 0 87 0 - 9.2-19.4 HD3 PRO 112 - HB2 PRO 358 far 0 97 0 - 9.3-73.4 HA ARG 66 - HB2 PRO 58 far 0 90 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 8 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-4.0 3.0=100 HA TYR 52 - HB2 PRO 58 far 3 100 3 - 5.1-9.5 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 6.7-12.4 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 6.7-78.6 HD2 PRO 58 - HB2 PRO 358 far 0 97 0 - 7.2-80.9 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.3-22.6 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 8.1-77.3 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 9.9-75.5 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 11 assignments used, quality = 0.80: HA ALA 116 + HB2 PRO 58 OK 80 100 80 100 1.2-17.0 8252/1.8=89, 2.1/2132=76...(24) HA ALA 115 - HB2 PRO 58 far 12 96 13 - 4.1-19.5 HA ALA 116 - HB2 PRO 358 lone 0 100 20 0 1.4-79.7 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 6.0-77.5 QA GLY 106 - HB2 PRO 358 far 0 65 0 - 6.3-58.6 HD2 PRO 98 - HB2 PRO 358 far 0 65 0 - 6.9-82.6 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.1-12.3 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 8.2-73.8 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 8.9-16.1 QA GLY 106 - HB2 PRO 58 far 0 65 0 - 9.4-16.7 HA LEU 65 - HB2 PRO 58 far 0 99 0 - 9.4-13.1 Violated in 4 structures by 1.54 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 10 assignments used, quality = 0.00: HA GLU 99 - HB2 PRO 358 far 2 98 3 - 4.5-77.5 HA ARG 103 - HB2 PRO 358 far 2 78 3 - 5.0-77.0 HA ALA 102 - HB2 PRO 358 far 2 63 3 - 2.8-80.5 HA PRO 98 - HB2 PRO 358 far 0 100 0 - 7.2-81.9 HA PHE 50 - HB2 PRO 58 far 0 85 0 - 7.7-14.4 HD2 PRO 112 - HB2 PRO 58 far 0 65 0 - 8.8-23.9 HD2 PRO 112 - HB2 PRO 358 far 0 65 0 - 9.3-74.1 HA ARG 103 - HB2 PRO 58 far 0 78 0 - 9.8-15.0 HA PRO 98 - HB2 PRO 58 far 0 100 0 - 9.9-16.8 HA ALA 102 - HB2 PRO 58 far 0 63 0 - 9.9-16.3 Violated in 20 structures by 4.45 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.79: QB ALA 116 + HB3 PRO 58 OK 79 99 80 100 1.5-16.8 2.1/8252=66, 2132/1.8=59...(23) QB ALA 116 - HB3 PRO 358 poor 20 99 20 - 1.6-50.5 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 5.6-50.8 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.8-8.9 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 9.9-14.2 Violated in 6 structures by 1.48 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.83: QG1 VAL 119 + HB3 PRO 58 OK 83 98 85 100 2.4-12.8 2.1/2140=81, 2133/1.8=67...(23) QG1 VAL 119 - HB3 PRO 358 far 17 98 18 - 2.8-48.9 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 6.4-12.8 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 9.0-45.4 Violated in 3 structures by 1.03 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.84: QG2 VAL 119 + HB3 PRO 58 OK 84 99 85 100 1.4-12.2 2131/1.8=74, 2.1/2139=64...(23) QG2 VAL 119 - HB3 PRO 358 far 17 99 18 - 1.9-48.7 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.0-11.5 Violated in 4 structures by 1.09 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 18 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 97 + HB3 PRO 58 OK 27 100 35 77 3.5-11.4 3423/2173=27...(12) HA GLU 113 - HB3 PRO 358 far 7 87 8 - 4.8-79.7 HA2 GLY 110 - HB3 PRO 58 far 2 100 3 - 5.6-27.3 HA GLU 54 - HB3 PRO 58 far 2 92 3 - 5.6-10.2 HA GLU 113 - HB3 PRO 58 far 2 87 3 - 4.4-22.9 HD3 PRO 98 - HB3 PRO 358 far 2 85 3 - 5.2-81.3 HA3 GLY 94 - HB3 PRO 358 far 0 63 0 - 6.7-74.7 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 6.7-24.4 HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 6.8-81.4 HD3 PRO 58 - HB3 PRO 358 far 0 100 0 - 7.0-81.6 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 7.4-16.5 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 8.0-79.9 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 8.4-17.0 HD3 PRO 112 - HB3 PRO 358 far 0 97 0 - 8.7-74.0 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 8.9-83.8 QA GLY 128 - HB3 PRO 58 far 0 78 0 - 9.2-23.8 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HA TYR 52 - HB3 PRO 58 far 7 100 8 - 4.2-9.1 HD2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.4-81.0 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 6.8-24.3 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 7.1-78.7 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 7.9-11.9 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 8.2-77.9 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 8.4-76.1 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 16 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-4.0 3.0=100 QB GLN 59 + HD2 PRO 58 OK 30 63 50 97 3.9-6.2 3.3/832=63, 3.9/846=38...(8) HB2 GLN 101 - HD2 PRO 358 far 7 71 10 - 3.6-78.5 QB GLN 105 - HD2 PRO 358 far 5 95 5 - 4.4-60.4 HG3 GLN 101 - HD2 PRO 358 far 5 60 8 - 3.2-80.9 HG3 PRO 98 - HD2 PRO 358 far 4 83 5 - 3.6-82.3 HG3 PRO 97 - HD2 PRO 58 far 2 87 3 - 4.9-12.2 HG3 PRO 97 - HD2 PRO 358 far 2 87 3 - 5.0-82.8 HG2 PRO 109 - HD2 PRO 58 far 2 73 3 - 4.2-21.7 HB3 PRO 58 - HD2 PRO 358 far 0 99 0 - 6.4-81.0 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 7.7-22.3 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 8.4-15.1 QG PRO 126 - HD2 PRO 58 far 0 93 0 - 8.7-23.5 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 8.7-20.4 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 9.4-75.5 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 17 99 18 - 4.4-9.3 HG2 GLN 101 - HD2 PRO 358 far 7 73 10 - 4.0-80.2 QG GLN 105 - HD2 PRO 358 far 2 100 3 - 3.0-58.5 HB2 PRO 98 - HD2 PRO 358 far 2 100 3 - 4.4-82.7 HB2 PRO 58 - HD2 PRO 358 far 0 100 0 - 7.2-80.9 HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 8.4-79.7 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.84: QG2 VAL 119 + HD2 PRO 58 OK 84 99 85 100 1.8-12.3 1760=98, 2156/1.8=86...(15) QG2 VAL 119 - HD2 PRO 358 far 17 99 18 - 2.7-50.7 HG LEU 65 - HD2 PRO 58 far 0 100 0 - 9.5-12.7 Violated in 3 structures by 0.98 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 17 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 98 - HD2 PRO 358 far 4 85 5 - 3.5-83.6 HD2 PRO 97 - HD2 PRO 58 far 2 100 3 - 4.0-10.0 HA GLU 54 - HD2 PRO 58 far 2 92 3 - 4.4-7.2 HA3 GLY 94 - HD2 PRO 358 far 2 63 3 - 4.5-73.7 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 5.2-80.5 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 6.2-82.0 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.0-20.5 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 8.0-78.5 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 8.1-82.8 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 8.3-15.7 HD3 PRO 112 - HD2 PRO 58 far 0 97 0 - 8.6-22.6 QA GLY 128 - HD2 PRO 58 far 0 78 0 - 8.7-26.2 HD3 PRO 58 - HD2 PRO 358 far 0 100 0 - 8.8-84.0 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 9.1-16.8 HA2 GLY 110 - HD2 PRO 58 far 0 100 0 - 9.5-26.1 HD2 PRO 126 - HD2 PRO 58 far 0 99 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 10 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 2.0-3.1 3.7=97, 831/832=21...(4) HA GLU 53 - HD2 PRO 58 far 2 98 3 - 4.7-9.5 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 5.3-78.4 HA THR 56 - HD2 PRO 358 far 0 60 0 - 5.3-83.4 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 5.8-18.0 HA THR 56 - HD2 PRO 58 far 0 60 0 - 6.6-7.5 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 6.9-80.0 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.0-8.5 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 7.7-80.2 HA2 GLY 57 - HD2 PRO 358 far 0 90 0 - 9.6-83.7 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.2-3.3 3.7=100 HA PRO 126 - HD2 PRO 58 far 0 99 0 - 8.8-26.6 HA3 GLY 57 - HD2 PRO 358 far 0 99 0 - 9.1-83.9 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 - HD2 PRO 358 far 0 100 0 - 7.6-80.0 HA GLU 125 - HD2 PRO 58 far 0 87 0 - 9.9-22.6 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 7 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 2 100 3 - 4.1-9.0 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 6.1-77.6 HD2 PRO 58 - HD3 PRO 358 far 0 100 0 - 8.8-84.0 HA ALA 63 - HD3 PRO 58 far 0 100 0 - 9.1-12.8 HA GLU 114 - HD3 PRO 358 far 0 98 0 - 9.8-80.7 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 9.9-22.8 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 3 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.0-3.4 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 0 99 0 - 8.2-84.4 HA PRO 126 - HD3 PRO 58 far 0 99 0 - 9.3-25.1 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 3 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 - HD3 PRO 358 far 0 100 0 - 7.2-80.6 HA GLU 125 - HD3 PRO 58 far 0 87 0 - 9.3-21.9 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 2 out of 18 assignments used, quality = 0.98: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-4.0 3.0=100 QB GLN 59 + HD3 PRO 58 OK 44 76 63 94 3.9-6.1 3.3/834=43, ~832=28...(11) HB2 GLN 101 - HD3 PRO 358 far 3 57 5 - 2.4-79.1 QB GLN 105 - HD3 PRO 358 far 2 99 3 - 4.4-61.0 HG3 PRO 97 - HD3 PRO 58 far 2 95 3 - 4.1-12.6 HG3 PRO 97 - HD3 PRO 358 far 2 95 3 - 4.3-83.5 HG3 PRO 98 - HD3 PRO 358 far 2 92 3 - 4.2-82.8 HG2 PRO 109 - HD3 PRO 58 far 2 85 3 - 4.9-20.6 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 6.6-21.6 HB3 PRO 58 - HD3 PRO 358 far 0 96 0 - 7.0-81.6 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 7.5-19.2 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 7.9-15.1 QG PRO 126 - HD3 PRO 58 far 0 85 0 - 8.2-22.2 QB GLU 114 - HD3 PRO 58 far 0 65 0 - 8.7-20.4 HG3 PRO 98 - HD3 PRO 58 far 0 92 0 - 9.4-18.6 QB GLN 105 - HD3 PRO 58 far 0 99 0 - 9.7-15.3 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 9.7-76.1 HG2 PRO 109 - HD3 PRO 358 far 0 85 0 - 9.9-79.1 Violated in 11 structures by 0.09 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 2 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HD3 PRO 58 OK 54 99 55 98 2.1-15.3 2.1/2156=50, ~1760=35...(17) HG2 PRO 97 - HD3 PRO 58 far 12 83 15 - 4.1-12.6 HB VAL 119 - HD3 PRO 358 far 7 99 8 - 4.1-81.3 HG2 PRO 97 - HD3 PRO 358 far 2 83 3 - 3.4-83.4 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.5-9.3 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 5.8-62.6 HG2 PRO 58 - HD3 PRO 358 far 0 100 0 - 7.8-83.2 HB2 LEU 89 - HD3 PRO 358 far 0 100 0 - 9.2-72.5 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 8 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 15 99 15 - 3.9-8.7 HG2 GLN 101 - HD3 PRO 358 far 6 73 8 - 3.0-80.8 QG GLN 105 - HD3 PRO 358 far 5 100 5 - 4.3-59.1 HB2 PRO 98 - HD3 PRO 358 far 2 100 3 - 5.2-83.1 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 7.2-14.3 HB2 PRO 58 - HD3 PRO 358 far 0 100 0 - 7.6-81.5 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 7.8-80.2 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 4 assignments used, quality = 0.84: QG2 VAL 119 + HD3 PRO 58 OK 84 99 85 100 2.1-11.0 1760/1.8=78, 1758=64...(20) QG2 VAL 119 - HD3 PRO 358 far 17 99 18 - 2.8-51.2 HG LEU 65 - HD3 PRO 58 far 0 100 0 - 9.6-13.1 HG LEU 65 - HD3 PRO 358 far 0 100 0 - 9.7-72.1 Violated in 5 structures by 1.11 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 22 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HD2 PRO 40 - HG2 PRO 340 far 3 58 5 - 4.2-74.1 HD2 PRO 97 - HG2 PRO 58 far 2 100 3 - 3.4-11.7 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 4.7-72.8 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 5.3-82.7 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.9-9.0 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 5.9-77.8 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.1-21.9 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 6.4-79.6 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 6.7-81.2 HD3 PRO 112 - HG2 PRO 58 far 0 97 0 - 7.2-23.5 HD3 PRO 98 - HG2 PRO 58 far 0 85 0 - 7.4-17.1 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 7.5-25.4 HD3 PRO 58 - HG2 PRO 358 far 0 100 0 - 7.8-83.2 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 7.9-16.4 HA2 GLY 110 - HG2 PRO 58 far 0 100 0 - 8.1-26.7 HA LYS 80 - HG2 PRO 40 far 0 66 0 - 8.5-27.4 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 8.7-16.4 HA ARG 48 - HG2 PRO 340 far 0 85 0 - 8.9-71.0 HD2 PRO 126 - HG2 PRO 58 far 0 99 0 - 9.1-25.1 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 9.4-81.9 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 10 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 5.2-10.1 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 7.2-15.8 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 7.3-79.4 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 7.9-82.6 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 7.9-13.6 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.0-22.5 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 8.0-76.1 HA ALA 63 - HG2 PRO 358 far 0 100 0 - 9.7-74.3 HA TYR 52 - HG2 PRO 40 far 0 99 0 - 9.9-24.0 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG2 PRO 358 far 0 99 0 - 6.5-79.1 HA GLU 125 - HG2 PRO 58 far 0 95 0 - 9.1-23.9 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 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 2.4-5.1 230/3.0=85, 2.2/2161=84...(17) QE TYR 52 - HD3 PRO 358 far 2 96 3 - 4.0-62.3 Violated in 1 structures by 0.07 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.56: QD TYR 52 + HD3 PRO 58 OK 56 90 63 100 3.0-6.6 2.2/2160=65, 42/3.6=65...(17) QD TYR 52 - HD3 PRO 358 far 2 90 3 - 5.6-60.2 Violated in 15 structures by 1.15 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.74: HE22 GLN 59 + HD3 PRO 58 OK 74 81 93 100 1.9-6.5 ~846=63, 164/834=60...(11) H LEU 96 - HD3 PRO 358 far 10 100 10 - 4.7-76.8 QD PHE 92 - HD3 PRO 358 far 7 89 8 - 3.4-57.8 QD PHE 92 - HD3 PRO 58 far 7 89 8 - 6.2-8.4 H LEU 96 - HD3 PRO 58 far 3 100 3 - 4.5-12.2 HE22 GLN 59 - HD3 PRO 358 far 0 81 0 - 9.0-82.6 Violated in 10 structures by 0.30 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 11 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 3.7-4.9 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 96 99 98 100 1.9-5.0 1.7/2162=78, 846/1.8=77...(15) HE21 GLN 101 - HD3 PRO 358 far 10 100 10 - 3.4-78.4 H ALA 95 - HD3 PRO 358 far 7 96 8 - 4.8-74.6 H LEU 122 - HD3 PRO 58 far 6 85 8 - 6.0-16.0 HE21 GLN 101 - HD3 PRO 58 far 2 100 3 - 6.1-14.0 H GLY 57 - HD3 PRO 358 far 2 97 3 - 6.5-83.5 H ALA 95 - HD3 PRO 58 far 2 96 3 - 5.9-13.6 H LEU 122 - HD3 PRO 358 far 2 85 3 - 5.1-76.0 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.6-10.7 HE21 GLN 64 - HD3 PRO 358 far 0 68 0 - 8.8-77.9 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 7 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-3.9 834=89, 832/1.8=87...(15) H GLN 101 - HD3 PRO 358 far 5 97 5 - 5.2-81.7 H GLN 101 - HD3 PRO 58 far 0 97 0 - 6.6-14.2 H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.8-18.5 H ALA 116 - HD3 PRO 358 far 0 100 0 - 6.8-80.4 H GLY 127 - HD3 PRO 58 far 0 89 0 - 8.1-27.3 H LEU 89 - HD3 PRO 358 far 0 100 0 - 9.2-72.9 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 3 out of 16 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 99 1.9-5.2 866/2.3=57, ~846=56...(9) HZ PHE 92 + HG3 PRO 58 OK 82 87 95 100 3.5-9.0 170/2.3=84, 168/2.3=84...(9) QD PHE 92 + HG3 PRO 58 OK 25 99 25 99 5.7-7.7 ~156=61, 3487/8116=54...(9) QD PHE 92 - HG3 PRO 358 far 10 99 10 - 2.2-56.4 HZ PHE 92 - HG3 PRO 358 far 9 87 10 - 5.1-79.0 HE22 GLN 107 - HG3 PRO 358 far 2 97 3 - 6.0-78.0 H LEU 96 - HG3 PRO 58 far 2 71 3 - 3.1-12.6 H LEU 96 - HG3 PRO 358 far 2 71 3 - 6.4-75.2 HZ PHE 92 - HG2 PRO 398 far 0 53 0 - 7.1-80.3 HE22 GLN 107 - HG2 PRO 398 far 0 63 0 - 7.6-78.7 HE22 GLN 59 - HG2 PRO 398 far 0 68 0 - 8.1-82.6 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.3-10.1 QD PHE 92 - HG2 PRO 398 far 0 65 0 - 8.3-57.7 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 8.6-17.5 HE22 GLN 59 - HG3 PRO 358 far 0 100 0 - 8.7-81.8 H PHE 50 - HG3 PRO 58 far 0 92 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 12 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 99 100 100 100 1.7-3.7 836/1.8=95, 832/2.3=81...(6) H ALA 116 + HG3 PRO 58 OK 51 97 53 100 4.9-18.7 ~2138=41, ~8252=41...(17) H ALA 116 - HG3 PRO 358 far 12 97 13 - 4.2-78.9 H GLN 101 - HG3 PRO 358 far 0 100 0 - 5.9-80.1 H GLN 59 - HG2 PRO 398 far 0 67 0 - 6.2-82.3 H GLN 101 - HG2 PRO 398 far 0 68 0 - 6.2-81.8 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.2-8.2 H GLN 101 - HG3 PRO 58 far 0 100 0 - 6.8-13.3 H LEU 89 - HG3 PRO 358 far 0 95 0 - 8.7-71.4 H GLY 127 - HG3 PRO 58 far 0 100 0 - 8.9-26.5 H GLN 59 - HG3 PRO 358 far 0 100 0 - 9.1-81.3 H GLY 127 - HG2 PRO 398 far 0 67 0 - 9.4-69.2 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 8 assignments used, quality = 0.00: H GLU 54 - HG2 PRO 398 far 3 67 5 - 3.6-81.7 H GLU 54 - HG2 PRO 98 far 3 67 5 - 5.9-16.2 H GLU 53 - HG2 PRO 398 far 1 55 3 - 6.1-78.3 H GLU 53 - HG3 PRO 58 far 0 89 0 - 6.8-10.0 H GLU 54 - HG3 PRO 58 far 0 99 0 - 8.5-11.5 H GLU 53 - HG3 PRO 358 far 0 89 0 - 9.5-77.2 H GLU 53 - HG2 PRO 98 far 0 55 0 - 9.5-15.6 H GLU 54 - HG3 PRO 358 far 0 99 0 - 9.5-80.3 Violated in 19 structures by 2.58 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + HB2 PRO 58 OK 95 97 98 100 3.5-5.5 46/2.3=97, 230=92...(18) QE TYR 52 - HB2 PRO 358 far 0 97 0 - 7.2-62.0 Violated in 2 structures by 0.01 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 9 assignments used, quality = 1.00: HE22 GLN 59 + HB2 PRO 58 OK 95 98 98 99 2.9-5.7 856/2132=52, 164/3.9=38...(16) HZ PHE 92 + HB2 PRO 58 OK 90 95 95 100 1.6-10.9 168=94, 170/1.8=86...(18) QD PHE 92 + HB2 PRO 58 OK 78 95 83 100 4.0-8.6 2.2/156=73, 3.8/168=61...(16) HZ PHE 92 - HB2 PRO 358 far 7 95 8 - 3.6-80.4 QD PHE 92 - HB2 PRO 358 far 5 95 5 - 4.9-57.6 HE22 GLN 59 - HB2 PRO 358 far 0 98 0 - 6.3-79.5 H PHE 50 - HB2 PRO 58 far 0 97 0 - 8.4-15.0 HE22 GLN 107 - HB2 PRO 358 far 0 100 0 - 8.4-75.6 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 8.6-18.5 Violated in 1 structures by 0.02 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.92: QE PHE 92 + HB2 PRO 58 OK 92 97 95 100 2.0-9.3 156=96, 2.2/168=96...(25) QE PHE 92 - HB2 PRO 358 far 10 97 10 - 3.5-59.7 HD2 HIS 51 - HB2 PRO 358 far 0 76 0 - 7.2-73.8 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 7.8-15.7 Violated in 1 structures by 0.33 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 4 assignments used, quality = 0.85: H VAL 119 + HB2 PRO 58 OK 85 100 85 100 4.2-16.1 1312/2133=78...(9) H VAL 119 - HB2 PRO 358 far 17 100 18 - 4.8-76.4 H GLN 91 - HB2 PRO 58 far 0 85 0 - 9.4-12.6 H GLN 91 - HB2 PRO 358 far 0 85 0 - 9.9-70.7 Violated in 7 structures by 1.48 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 7 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.6-4.0 3.9=100 H ALA 116 + HB2 PRO 58 OK 77 93 83 100 3.1-19.2 2.9/2132=79, 3.0/8259=77...(21) H ALA 116 - HB2 PRO 358 far 16 93 18 - 3.3-79.9 H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.4-13.1 H GLN 59 - HB2 PRO 358 far 0 100 0 - 7.5-81.6 H GLN 101 - HB2 PRO 358 far 0 100 0 - 7.6-81.4 H LEU 89 - HB2 PRO 58 far 0 90 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.0-6.3 230/1.8=92, 46/2.3=92...(22) QE TYR 52 - HB3 PRO 358 far 2 92 3 - 6.5-62.6 Violated in 3 structures by 0.08 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 11 assignments used, quality = 1.00: QD PHE 92 + HB3 PRO 58 OK 91 99 93 100 3.5-9.5 3.8/170=55, 152=54...(22) HZ PHE 92 + HB3 PRO 58 OK 83 87 95 100 1.4-11.4 170=80, 168/1.8=78...(22) HE22 GLN 59 + HB3 PRO 58 OK 82 100 83 100 3.3-6.0 856/2138=58, 1.7/848=50...(16) QD PHE 92 - HB3 PRO 358 far 10 99 10 - 4.0-58.2 HZ PHE 92 - HB3 PRO 358 far 4 87 5 - 2.3-81.0 H LEU 96 - HB3 PRO 58 far 0 71 0 - 5.9-11.3 HE22 GLN 59 - HB3 PRO 358 far 0 100 0 - 6.4-79.6 H LEU 96 - HB3 PRO 358 far 0 71 0 - 7.6-77.2 HE22 GLN 107 - HB3 PRO 358 far 0 97 0 - 8.3-75.8 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.2-19.2 H PHE 50 - HB3 PRO 58 far 0 92 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.94: QE PHE 92 + HB3 PRO 58 OK 94 99 95 100 1.8-10.0 156/1.8=95, 2.2/170=90...(25) QE PHE 92 - HB3 PRO 358 far 10 99 10 - 2.4-60.2 HD2 HIS 51 - HB3 PRO 358 far 0 87 0 - 7.5-74.5 HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 7.8-16.5 Violated in 1 structures by 0.34 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 8 assignments used, quality = 0.99: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.6-4.3 3.9=100 H ALA 116 + HB3 PRO 58 OK 80 100 80 100 3.5-20.6 2.9/2138=74, 3.0/8252=72...(22) H ALA 116 - HB3 PRO 358 far 17 100 18 - 3.5-80.1 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.8-13.1 H GLN 59 - HB3 PRO 358 far 0 96 0 - 7.1-81.8 H GLN 101 - HB3 PRO 358 far 0 100 0 - 8.5-82.1 H LEU 89 - HB3 PRO 358 far 0 99 0 - 9.1-73.4 H LEU 89 - HB3 PRO 58 far 0 99 0 - 9.7-15.1 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 11 assignments used, quality = 0.00: H ARG 44 - HG2 PRO 40 far 12 100 13 - 3.4-8.5 H GLU 53 - HG2 PRO 58 far 0 79 0 - 6.4-10.0 H ARG 44 - HG2 PRO 340 far 0 100 0 - 6.8-72.7 H ALA 55 - HG2 PRO 358 far 0 64 0 - 7.8-82.3 H GLU 54 - HG2 PRO 358 far 0 96 0 - 8.2-80.4 H GLU 54 - HG2 PRO 58 far 0 96 0 - 8.5-11.2 H GLU 53 - HG2 PRO 358 far 0 79 0 - 8.6-77.3 H ALA 55 - HG2 PRO 58 far 0 64 0 - 8.6-10.7 H GLU 53 - HG2 PRO 40 far 0 81 0 - 9.1-26.0 H GLU 54 - HG2 PRO 40 far 0 97 0 - 9.2-29.9 H ALA 55 - HG2 PRO 40 far 0 65 0 - 9.9-30.6 Violated in 20 structures by 1.66 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 8 assignments used, quality = 0.99: H GLN 59 + HG2 PRO 58 OK 97 98 100 99 1.8-4.5 832/2.3=80, 834/2.3=75...(10) H ALA 116 + HG2 PRO 58 OK 65 97 68 100 4.5-19.5 ~2138=41, ~8252=41...(18) H ALA 116 - HG2 PRO 358 far 15 97 15 - 4.5-79.0 H GLN 101 - HG2 PRO 358 far 0 99 0 - 6.1-80.1 H GLN 101 - HG2 PRO 58 far 0 99 0 - 6.6-14.4 H GLN 59 - HG2 PRO 358 far 0 98 0 - 8.0-81.5 H GLY 127 - HG2 PRO 58 far 0 98 0 - 8.7-28.0 H LEU 68 - HG2 PRO 40 far 0 90 0 - 9.5-15.5 Violated in 1 structures by 0.02 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + HG2 PRO 58 OK 94 96 98 100 3.4-6.6 230/2.3=96, 46/3.8=86...(13) QE TYR 52 - HG2 PRO 358 far 2 96 3 - 5.3-61.0 Violated in 4 structures by 0.11 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 52 + HD2 PRO 58 OK 90 92 98 100 1.6-4.4 2160/1.8=87, 230/3.0=86...(12) QE TYR 52 - HD2 PRO 358 far 2 92 3 - 4.0-61.7 Violated in 1 structures by 0.11 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.6-4.0 832=78, 836/2.3=74...(11) H GLN 101 - HD2 PRO 358 far 2 92 3 - 4.9-81.0 H ALA 116 - HD2 PRO 358 far 0 99 0 - 6.3-79.8 H ALA 116 - HD2 PRO 58 far 0 99 0 - 6.4-18.4 H GLN 101 - HD2 PRO 58 far 0 92 0 - 7.0-12.4 H GLY 127 - HD2 PRO 58 far 0 78 0 - 9.3-28.8 H GLN 59 - HD2 PRO 358 far 0 78 0 - 9.8-82.3 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 9 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 85 87 100 98 4.3-4.6 721/2.9=83, 3.3/2085=43...(10) HA ALA 55 + HA GLU 54 OK 62 63 100 98 4.5-4.8 2117=56, 3.6/813=53...(10) HA GLU 53 - HA GLU 354 far 13 87 15 - 3.4-83.6 HA ALA 55 - HA GLU 354 far 3 63 5 - 2.6-87.6 HA THR 56 - HA GLU 354 far 2 100 3 - 5.4-86.8 HA THR 56 - HA GLU 54 far 0 100 0 - 6.1-6.9 HA ALA 117 - HA GLU 354 far 0 97 0 - 8.5-77.6 HA GLU 60 - HA GLU 354 far 0 63 0 - 9.7-83.5 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HA GLU 54 OK 96 100 98 99 1.9-4.9 2190/3.4=48, 2.2/2184=48...(18) QE TYR 52 - HA GLU 354 far 7 100 8 - 4.5-64.9 Violated in 4 structures by 0.13 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 52 + HA GLU 54 OK 97 100 98 100 3.0-5.2 2.2/2183=90, 2191/3.4=55...(20) QD TYR 52 - HA GLU 354 far 15 100 15 - 2.4-62.9 Violated in 9 structures by 0.15 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 9 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 3.2-4.6 825/3.4=65, 826/4.5=64...(12) HE21 GLN 101 - HA GLU 354 far 12 100 13 - 3.0-81.5 H GLY 57 - HA GLU 354 far 7 100 8 - 5.8-86.4 H ALA 95 - HA GLU 354 far 2 100 3 - 6.1-77.6 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 7.1-14.1 H LEU 122 - HA GLU 354 far 0 63 0 - 7.6-74.8 H LEU 122 - HA GLU 54 far 0 63 0 - 7.6-16.9 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.0-11.5 H ALA 95 - HA GLU 54 far 0 100 0 - 9.8-14.3 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 5 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.7-4.7 813=99, 154/3.6=75...(8) H THR 56 - HA GLU 354 far 10 99 10 - 3.8-86.2 H HIS 51 - HA GLU 354 far 2 90 3 - 4.0-77.1 H HIS 51 - HA GLU 54 far 0 90 0 - 6.8-11.9 H ALA 63 - HA GLU 354 far 0 85 0 - 8.9-80.0 Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 3 out of 6 assignments used, quality = 1.00: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.9 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.2-3.6 3.6=100 H GLU 53 + HA GLU 54 OK 46 83 63 89 4.4-5.5 4.7/2184=31, 3.0/2182=27...(10) H GLU 54 - HA GLU 354 far 10 98 10 - 3.6-85.0 H ALA 55 - HA GLU 354 far 5 63 8 - 3.3-86.8 H GLU 53 - HA GLU 354 far 4 83 5 - 1.6-81.8 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 2 out of 22 assignments used, quality = 0.99: HA GLU 54 + QG GLU 54 OK 98 100 100 98 2.1-3.3 101=90, 2.9/1344=39...(7) HA2 GLY 110 + HG3 GLU 114 OK 22 94 33 72 2.7-6.3 3.6/3863=27...(8) HD2 PRO 97 - QG GLU 54 poor 19 95 20 - 3.3-10.8 HD3 PRO 98 - QG GLU 54 far 17 100 18 - 3.2-15.1 HD2 PRO 97 - QG GLU 354 far 12 95 13 - 3.5-64.3 HD3 PRO 98 - QG GLU 354 far 10 100 10 - 3.3-62.4 HA GLU 54 - QG GLU 354 far 5 100 5 - 2.2-65.3 QA GLY 128 - QG GLU 54 far 2 99 3 - 4.6-23.4 QA GLY 128 - HG3 GLU 114 far 2 98 3 - 4.3-26.0 HA2 GLY 110 - HG3 GLU 414 far 2 94 3 - 4.4-74.8 HD3 PRO 112 - HG3 GLU 414 far 2 69 3 - 4.3-72.6 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 4.7-9.0 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 4.9-36.2 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.5-9.3 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 5.8-62.6 HA GLU 81 - HG3 GLU 414 far 0 99 0 - 5.9-72.0 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 6.6-23.4 HD2 PRO 40 - QG GLU 54 far 0 93 0 - 7.3-30.9 HA ARG 48 - QG GLU 354 far 0 100 0 - 8.4-53.9 HA ARG 48 - HG3 GLU 414 far 0 99 0 - 9.2-66.8 QA GLY 128 - QG GLU 354 far 0 99 0 - 9.4-31.0 HD2 PRO 126 - QG GLU 354 far 0 98 0 - 9.8-52.1 Violated in 6 structures by 0.02 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 22 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 54 far 14 96 15 - 1.9-12.1 HB2 GLU 113 - HG3 GLU 114 poor 13 98 60 22 2.8-6.5 4.3/3864=14, 4.0/3866=7 QB GLU 54 - QG GLU 354 far 5 100 5 - 1.9-47.4 HB3 PRO 97 - QG GLU 354 far 5 96 5 - 3.7-62.9 HB2 GLU 81 - HG3 GLU 114 far 2 97 3 - 3.8-36.8 HB2 GLU 81 - HG3 GLU 414 far 0 97 0 - 4.4-72.8 QB GLU 99 - QG GLU 354 far 0 76 0 - 4.6-41.1 QB GLU 99 - QG GLU 54 far 0 76 0 - 4.7-12.1 QG PRO 38 - QG GLU 54 far 0 76 0 - 5.6-28.4 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 7.0-66.1 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 7.4-77.3 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 7.7-59.0 HG LEU 93 - QG GLU 354 far 0 68 0 - 7.7-61.4 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 7.8-23.7 HG LEU 68 - QG GLU 354 far 0 89 0 - 7.8-54.5 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.2-11.3 QB GLU 99 - HG3 GLU 114 far 0 74 0 - 8.4-22.5 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 8.9-36.8 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 8.9-16.3 QB GLN 82 - HG3 GLU 414 far 0 71 0 - 9.6-48.3 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 9.6-75.5 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.65: QE TYR 52 + QG GLU 54 OK 65 100 68 96 3.3-6.6 2.2/2191=59, 2183/3.4=56...(8) QE TYR 52 - QG GLU 354 far 5 100 5 - 2.5-46.7 Violated in 19 structures by 1.38 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.47: QD TYR 52 + QG GLU 54 OK 47 90 53 99 2.3-6.7 2.2/2190=82, 2184/3.4=48...(9) QD TYR 52 - QG GLU 354 poor 18 90 20 - 3.6-46.1 Violated in 18 structures by 1.62 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 92 96 100 97 1.7-4.0 1344=82, 2.9/101=60...(6) H ALA 55 + QG GLU 54 OK 68 71 100 97 1.9-4.2 809=65, 3.6/101=50...(7) H GLU 54 - QG GLU 354 far 10 96 10 - 3.0-65.9 H GLU 53 - QG GLU 54 far 9 76 13 - 4.4-7.2 H ALA 55 - QG GLU 354 far 5 71 8 - 3.4-67.5 H GLU 53 - QG GLU 354 far 4 76 5 - 3.0-63.0 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + QB GLU 54 OK 97 99 98 100 2.5-6.3 2190/2.1=92, 2183/2.5=92...(10) QE TYR 52 - QB GLU 354 lone 0 99 23 1 2.1-46.9 Violated in 5 structures by 0.14 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.0-2.9 3.3=100 H ALA 55 + QB GLU 54 OK 68 71 100 96 2.5-3.6 4.0=78, 809/2.1=50...(6) H GLU 54 - QB GLU 354 far 17 96 18 - 2.5-64.9 H GLU 53 - QB GLU 354 far 11 76 15 - 1.7-62.0 H ALA 55 - QB GLU 354 far 7 71 10 - 2.2-66.5 H GLU 53 - QB GLU 54 far 4 76 5 - 4.4-6.4 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 6 assignments used, quality = 0.97: QD2 LEU 62 + HA GLN 59 OK 97 100 98 100 4.1-5.8 2.1/2196=88...(21) QD2 LEU 62 - HA GLN 359 far 2 100 3 - 4.7-47.7 QD1 LEU 73 - HA ARG 346 far 0 54 0 - 6.8-47.4 HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.3-8.5 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 8.9-14.4 HB3 ARG 44 - HA ARG 346 far 0 57 0 - 9.3-78.3 Violated in 17 structures by 0.60 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 62 + HA GLN 59 OK 94 99 95 100 1.6-7.7 8308/2.9=61, 2.1/2195=56...(23) QD1 LEU 62 - HA GLN 359 far 2 99 3 - 4.1-49.9 Violated in 1 structures by 0.22 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 13 assignments used, quality = 0.48: QB ALA 116 + HA GLN 59 OK 48 60 80 99 1.7-19.5 2205/2203=49...(16) QB ALA 116 - HA GLN 359 poor 12 60 20 - 1.9-50.1 QG2 THR 56 - HA GLN 59 far 5 99 5 - 4.8-8.1 QG2 THR 56 - HA GLN 359 far 2 99 3 - 3.9-50.8 HG3 GLN 91 - HA ARG 346 far 1 58 3 - 5.2-75.1 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 5.7-14.0 QG2 THR 56 - HA ARG 46 far 0 56 0 - 6.5-17.1 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 7.2-14.8 QG2 THR 56 - HA ARG 346 far 0 56 0 - 8.6-42.2 HG3 GLN 91 - HA GLN 359 far 0 100 0 - 9.4-72.6 HB2 LEU 73 - HA ARG 346 far 0 43 0 - 9.8-80.0 QB ALA 116 - HA ARG 346 far 0 28 0 - 9.9-36.4 Violated in 4 structures by 1.63 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 2 out of 20 assignments used, quality = 0.93: HB2 LEU 62 + HA GLN 59 OK 86 99 88 100 2.6-8.0 883/877=57, 3.1/2196=53...(17) HB2 LEU 45 + HA ARG 46 OK 52 57 95 96 4.2-5.6 665/2.9=56, ~667=38...(10) QB ARG 48 - HA ARG 46 lone 4 37 85 13 4.4-7.9 665/2.9=9, 685/2215=4 HB2 LEU 62 - HA GLN 359 far 2 99 3 - 2.4-78.6 HG3 PRO 109 - HA GLN 59 far 2 97 3 - 3.9-24.9 QB ARG 48 - HA ARG 346 far 1 37 3 - 4.4-61.2 HG LEU 89 - HA GLN 359 far 0 63 0 - 5.9-72.9 QB ARG 48 - HA GLN 59 far 0 76 0 - 6.7-18.5 HB2 ARG 108 - HA GLN 59 far 0 100 0 - 7.9-28.2 QD LYS 80 - HA ARG 346 far 0 44 0 - 8.2-64.9 QD LYS 80 - HA GLN 59 far 0 87 0 - 8.4-20.9 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 8.5-17.4 QB LEU 84 - HA GLN 59 far 0 100 0 - 8.6-12.3 QB LEU 84 - HA ARG 346 far 0 57 0 - 9.1-56.3 HB2 LEU 86 - HA ARG 346 far 0 57 0 - 9.4-78.2 HG3 ARG 103 - HA GLN 359 far 0 90 0 - 9.7-75.0 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 9.7-77.8 QE MET 83 - HA ARG 346 far 0 49 0 - 9.7-51.0 HG LEU 89 - HA GLN 59 far 0 63 0 - 9.8-15.6 HB2 LEU 86 - HA GLN 359 far 0 100 0 - 9.9-66.9 Violated in 6 structures by 0.10 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 2 out of 10 assignments used, quality = 0.67: QD ARG 46 + HA ARG 46 OK 57 57 100 100 1.7-4.0 4.4=100 HB2 PHE 47 + HA ARG 46 OK 23 36 78 83 4.6-6.3 ~662=38, ~658=33...(7) HB2 PHE 50 - HA GLN 59 far 2 97 3 - 2.0-14.0 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 6.6-10.8 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 6.7-71.5 HB2 PHE 50 - HA ARG 346 far 0 53 0 - 7.6-76.0 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 8.2-14.7 HB2 PHE 47 - HA ARG 346 far 0 36 0 - 8.4-77.3 QD ARG 103 - HA GLN 359 far 0 100 0 - 9.1-55.2 HA LEU 73 - HA ARG 346 far 0 49 0 - 9.7-81.4 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 90 - QB GLN 359 far 3 68 5 - 3.2-33.1 HG2 GLU 113 - QB GLN 59 far 2 83 3 - 4.4-25.0 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 5.3-57.1 QB GLU 90 - QB GLN 59 far 0 68 0 - 6.8-15.5 QG GLN 107 - QB GLN 359 far 0 99 0 - 8.7-42.6 QG GLN 107 - QB GLN 59 far 0 99 0 - 8.9-19.1 HG2 GLU 81 - QB GLN 59 far 0 63 0 - 9.3-22.8 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 21 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 7 92 8 - 3.7-7.6 QB GLN 105 - HG2 GLN 359 far 2 90 3 - 4.4-59.5 QG GLU 90 - HG2 GLN 359 far 2 60 3 - 3.6-48.3 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 4.4-24.3 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 5.9-24.5 HG3 PRO 98 - HG2 GLN 359 far 0 98 0 - 6.7-82.9 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 6.7-24.7 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 7.2-74.9 QB GLU 85 - HG2 GLN 359 far 0 96 0 - 7.4-50.6 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 7.7-58.6 QG GLU 90 - HG2 GLN 59 far 0 60 0 - 7.7-19.4 HB2 GLU 60 - HG2 GLN 359 far 0 92 0 - 7.7-81.3 QB GLU 67 - HG2 GLN 359 far 0 97 0 - 7.9-52.0 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 8.2-16.7 QB GLN 105 - HG2 GLN 59 far 0 90 0 - 8.2-19.1 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 8.5-82.1 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 9.0-23.8 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 9.4-77.6 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 9.5-14.0 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 9.7-76.8 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 20 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 14 92 15 - 3.6-7.6 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 4.8-49.6 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 5.0-23.2 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 5.5-23.6 QB GLN 105 - HG3 GLN 359 far 0 90 0 - 5.5-60.8 HG3 PRO 98 - HG3 GLN 359 far 0 98 0 - 6.5-82.0 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 6.7-23.8 QB GLU 85 - HG3 GLN 359 far 0 96 0 - 6.9-51.8 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 7.3-82.7 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 7.4-83.5 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 7.6-16.9 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 7.8-59.9 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 8.3-76.3 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 8.4-75.7 QB GLU 67 - HG3 GLN 359 far 0 97 0 - 8.4-53.1 QG GLU 90 - HG3 GLN 59 far 0 60 0 - 8.6-19.8 QB GLN 105 - HG3 GLN 59 far 0 90 0 - 9.2-18.2 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 9.4-79.1 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 9.9-22.8 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 16 assignments used, quality = 1.00: HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.7-4.2 1316=86, 2204/1.8=67...(12) QA GLY 106 - HG3 GLN 359 far 2 98 3 - 3.7-60.6 HA PRO 112 - HG3 GLN 59 far 2 85 3 - 3.6-22.4 HA LEU 89 - HG3 GLN 359 far 2 71 3 - 3.0-73.9 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 5.6-71.3 HA GLN 91 - HG3 GLN 59 far 0 98 0 - 6.0-18.6 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 6.1-19.5 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 6.3-22.5 HA GLN 105 - HG3 GLN 359 far 0 95 0 - 7.4-78.8 HA PRO 112 - HG3 GLN 359 far 0 85 0 - 7.5-76.8 QA GLY 127 - HG3 GLN 59 far 0 99 0 - 7.6-27.1 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 8.1-80.0 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 8.6-55.0 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 9.0-17.5 HA ARG 46 - HG3 GLN 359 far 0 83 0 - 9.6-65.1 HA GLN 59 - HG3 GLN 359 far 0 100 0 - 9.9-81.3 Violated in 10 structures by 0.11 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 19 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.1-4.2 129=87, 2203/1.8=76...(10) HA GLN 91 - HG2 GLN 359 far 5 100 5 - 4.4-69.9 HA PRO 112 - HG2 GLN 59 far 2 93 3 - 2.9-23.4 QA GLY 106 - HG2 GLN 359 far 2 93 3 - 3.5-60.4 HA PHE 92 - HG2 GLN 59 far 2 65 3 - 3.8-13.7 HA PHE 92 - HG2 GLN 359 far 2 65 3 - 4.4-74.2 HA LEU 89 - HG2 GLN 359 far 1 57 3 - 2.6-72.5 HA GLN 91 - HG2 GLN 59 far 0 100 0 - 5.2-18.4 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 5.3-27.9 HA GLN 105 - HG2 GLN 359 far 0 99 0 - 5.9-77.3 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 6.2-20.8 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 6.5-23.7 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 7.4-16.8 QA GLY 127 - HG2 GLN 59 far 0 100 0 - 8.2-28.6 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 8.2-75.4 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 8.4-55.9 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 8.8-79.5 HA GLN 105 - HG2 GLN 59 far 0 99 0 - 9.2-20.5 HA GLN 59 - HG2 GLN 359 far 0 97 0 - 9.5-79.9 Violated in 13 structures by 0.28 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.68: QB ALA 116 + HG3 GLN 59 OK 68 85 80 100 1.9-17.9 2206/1.8=74, 1622=60...(9) QG2 THR 56 - HG3 GLN 59 poor 18 89 20 - 4.3-9.3 QB ALA 116 - HG3 GLN 359 poor 17 85 20 - 2.6-51.4 QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 5.9-50.7 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 8.0-72.5 HG3 GLN 91 - HG3 GLN 59 far 0 95 0 - 8.9-17.4 Violated in 7 structures by 1.57 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.68: QB ALA 116 + HG2 GLN 59 OK 68 85 80 100 1.9-18.9 2205/1.8=78, 850/3.5=57...(7) QB ALA 116 - HG2 GLN 359 far 13 85 15 - 3.4-50.3 QG2 THR 56 - HG2 GLN 59 far 7 89 8 - 3.9-9.2 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 6.6-71.1 QG2 THR 56 - HG2 GLN 359 far 0 89 0 - 7.0-49.6 HG3 GLN 91 - HG2 GLN 59 far 0 95 0 - 8.3-18.2 Violated in 11 structures by 1.73 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.59: QD1 LEU 62 + HG3 GLN 59 OK 59 68 88 99 4.0-8.7 2208/1.8=75, 852/3.5=53...(8) QD1 LEU 62 - HG3 GLN 359 far 2 68 3 - 5.6-49.7 Violated in 13 structures by 0.72 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.61: QD1 LEU 62 + HG2 GLN 59 OK 61 68 90 100 3.1-8.0 2207/1.8=83, 852/3.5=57...(8) QD1 LEU 62 - HG2 GLN 359 far 5 68 8 - 4.9-48.5 Violated in 14 structures by 0.88 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 9 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.9 2.9=100 H ALA 116 + HA GLN 59 OK 39 96 43 97 4.0-24.4 2.9/2197=54, 978/2196=35...(19) H ALA 116 - HA GLN 359 far 7 96 8 - 4.2-79.6 H LEU 89 - HA GLN 359 far 0 93 0 - 6.1-73.1 H LEU 68 - HA ARG 346 far 0 43 0 - 6.5-74.0 H GLN 59 - HA GLN 359 far 0 100 0 - 7.5-81.3 H LEU 68 - HA ARG 46 far 0 43 0 - 8.5-12.8 H LEU 68 - HA GLN 359 far 0 85 0 - 9.5-70.7 H LEU 89 - HA GLN 59 far 0 93 0 - 9.9-13.3 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 6 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.3-3.6 3.6=100 H CYS 69 - HA ARG 346 far 1 47 3 - 5.2-74.8 H GLU 60 - HA GLN 359 far 0 99 0 - 6.3-82.7 H CYS 69 - HA ARG 46 far 0 47 0 - 8.7-13.6 H GLY 39 - HA ARG 46 far 0 56 0 - 9.6-16.7 H GLN 105 - HA GLN 359 far 0 100 0 - 9.6-80.4 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 10 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-3.0 3.3=100 H ALA 116 - QB GLN 359 far 2 99 3 - 4.7-60.1 H LEU 89 - QB GLN 359 far 0 99 0 - 4.9-53.2 H ALA 116 - QB GLN 59 far 0 99 0 - 5.1-22.3 H LEU 89 - QB GLN 59 far 0 99 0 - 7.5-13.9 H GLY 127 - QB GLN 59 far 0 97 0 - 8.0-28.6 H LEU 68 - QB GLN 359 far 0 95 0 - 8.3-51.2 H GLN 101 - QB GLN 359 far 0 100 0 - 8.3-60.9 H GLN 59 - QB GLN 359 far 0 97 0 - 8.6-62.3 H GLN 101 - QB GLN 59 far 0 100 0 - 8.9-16.2 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 5 assignments used, quality = 0.95: H GLU 60 + QB GLN 59 OK 95 100 100 95 1.9-3.5 4.0=66, 2220/2.5=35...(9) H GLN 105 - QB GLN 359 far 0 100 0 - 6.9-60.5 H GLU 60 - QB GLN 359 far 0 100 0 - 7.5-61.8 H CYS 69 - QB GLN 359 far 0 97 0 - 9.5-49.1 H GLN 105 - QB GLN 59 far 0 100 0 - 9.7-17.6 Violated in 1 structures by 0.02 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 2 out of 8 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.1-5.6 174/2212=85, 162/3.3=67...(8) H ALA 117 + QB GLN 59 OK 26 83 40 77 4.7-21.3 1659/8137=69...(3) H GLY 94 - QB GLN 359 far 10 100 10 - 3.2-53.7 H ALA 117 - QB GLN 359 far 6 83 8 - 3.3-59.6 H GLY 94 - QB GLN 59 far 2 100 3 - 3.2-15.6 H ALA 61 - QB GLN 359 far 2 98 3 - 6.1-60.1 H ARG 123 - QB GLN 59 far 2 73 3 - 6.5-18.6 H ARG 123 - QB GLN 359 far 0 73 0 - 8.7-55.3 Violated in 1 structures by 0.05 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 6 assignments used, quality = 0.97: H LEU 62 + QB GLN 59 OK 97 100 98 100 4.7-5.5 877/2.5=94, 175/2212=73...(10) H LEU 93 - QB GLN 359 far 7 98 8 - 2.6-54.6 H GLN 64 - QB GLN 359 far 2 100 3 - 4.3-55.8 H LEU 62 - QB GLN 359 far 2 100 3 - 4.1-58.4 H GLN 64 - QB GLN 59 far 2 100 3 - 6.1-8.3 H LEU 93 - QB GLN 59 far 2 98 3 - 3.2-14.0 Violated in 15 structures by 0.30 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.99: H LEU 62 + HA GLN 59 OK 97 100 98 100 3.3-5.4 877=97, 175/3.6=52...(13) H LEU 45 + HA ARG 46 OK 50 55 98 94 5.0-5.5 126/2.9=69, 684/2.5=64...(4) H LEU 62 - HA GLN 359 far 2 100 3 - 3.0-78.9 H GLN 64 - HA GLN 359 far 2 97 3 - 4.5-76.0 H LEU 93 - HA GLN 359 far 2 92 3 - 5.0-74.6 H LEU 93 - HA GLN 59 far 0 92 0 - 5.8-13.9 H GLN 64 - HA GLN 59 far 0 97 0 - 6.1-7.7 H LEU 93 - HA ARG 46 far 0 48 0 - 9.7-16.9 Violated in 4 structures by 0.07 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 2 out of 13 assignments used, quality = 0.89: H ALA 63 + HA GLN 59 OK 84 90 95 98 3.3-6.5 176/877=69, 905/2196=48...(7) H ALA 117 + HA GLN 59 OK 29 90 35 91 4.7-23.5 3.7/2197=64...(7) H ALA 117 - HA GLN 359 far 5 90 5 - 4.4-77.1 H GLU 90 - HA GLN 359 far 2 100 3 - 4.8-71.2 H ALA 63 - HA GLN 359 far 2 90 3 - 2.1-77.7 H HIS 51 - HA GLN 59 far 2 85 3 - 3.7-13.9 H THR 56 - HA GLN 359 far 2 63 3 - 5.4-83.5 H HIS 51 - HA GLN 359 far 0 85 0 - 6.6-74.2 H HIS 51 - HA ARG 46 far 0 43 0 - 7.7-11.1 H THR 56 - HA GLN 59 far 0 63 0 - 8.3-10.4 H HIS 51 - HA ARG 346 far 0 43 0 - 9.4-76.5 H GLU 90 - HA GLN 59 far 0 100 0 - 9.5-15.1 H GLU 90 - HA ARG 346 far 0 58 0 - 9.9-74.1 Violated in 6 structures by 0.17 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 9 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.5-4.1 3.5=100 QD PHE 92 - HG3 GLN 359 far 5 95 5 - 2.5-57.8 HZ PHE 92 - HG3 GLN 59 far 5 95 5 - 5.6-10.9 QD PHE 92 - HG3 GLN 59 far 2 95 3 - 5.9-10.9 HZ PHE 92 - HG3 GLN 359 far 2 95 3 - 5.9-80.6 HE22 GLN 107 - HG3 GLN 359 far 0 100 0 - 7.0-78.0 H PHE 50 - HG3 GLN 359 far 0 97 0 - 7.9-70.2 H PHE 50 - HG3 GLN 59 far 0 97 0 - 8.4-18.9 HE22 GLN 59 - HG3 GLN 359 far 0 98 0 - 9.8-82.0 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 11 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.0 3.5=100 HE21 GLN 101 - HG3 GLN 59 far 2 97 3 - 5.0-18.3 H GLY 57 - HG3 GLN 59 far 2 92 3 - 5.5-9.6 H ALA 95 - HG3 GLN 59 far 2 89 3 - 2.3-17.2 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 5.6-78.3 H ALA 95 - HG3 GLN 359 far 0 89 0 - 5.7-74.6 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 6.5-78.3 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 7.2-11.4 H LEU 122 - HG3 GLN 59 far 0 93 0 - 7.2-18.9 H GLY 57 - HG3 GLN 359 far 0 92 0 - 8.6-83.7 H LEU 122 - HG3 GLN 359 far 0 93 0 - 9.3-75.4 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 7 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.5-4.5 2223/1.8=71, 2.9/2203=63...(12) H ALA 116 - HG3 GLN 59 far 2 99 3 - 5.1-22.5 H ALA 116 - HG3 GLN 359 far 0 99 0 - 5.7-80.5 H LEU 89 - HG3 GLN 359 far 0 100 0 - 5.9-72.9 H GLN 101 - HG3 GLN 359 far 0 92 0 - 7.2-81.6 H GLN 101 - HG3 GLN 59 far 0 92 0 - 7.8-18.4 H GLY 127 - HG3 GLN 59 far 0 78 0 - 9.7-30.1 Violated in 7 structures by 0.14 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.85: H GLU 60 + HG3 GLN 59 OK 85 87 100 98 1.9-5.0 3.6/2203=64, 4.9=59...(6) H GLN 105 - HG3 GLN 359 far 0 85 0 - 7.2-81.2 H GLU 60 - HG3 GLN 359 far 0 87 0 - 9.7-82.5 H GLN 105 - HG3 GLN 59 far 0 85 0 - 9.9-18.4 Violated in 7 structures by 0.25 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 9 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 QD PHE 92 - HG2 GLN 359 far 5 95 5 - 1.9-56.6 QD PHE 92 - HG2 GLN 59 far 2 95 3 - 4.5-10.9 HZ PHE 92 - HG2 GLN 59 far 2 95 3 - 5.9-9.2 HZ PHE 92 - HG2 GLN 359 far 0 95 0 - 6.1-79.2 HE22 GLN 107 - HG2 GLN 359 far 0 100 0 - 7.2-79.0 H PHE 50 - HG2 GLN 359 far 0 97 0 - 8.8-68.8 H PHE 50 - HG2 GLN 59 far 0 97 0 - 8.9-18.7 HE22 GLN 59 - HG2 GLN 359 far 0 98 0 - 10.0-83.1 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 11 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-3.7 3.5=100 H GLY 57 - HG2 GLN 59 far 5 92 5 - 5.3-9.6 HE21 GLN 101 - HG2 GLN 59 far 2 97 3 - 4.6-18.3 H ALA 95 - HG2 GLN 59 far 2 89 3 - 1.9-16.9 H ALA 95 - HG2 GLN 359 far 2 89 3 - 4.8-73.2 HE21 GLN 64 - HG2 GLN 359 far 0 81 0 - 6.5-76.9 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 6.6-76.9 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 7.0-11.4 H LEU 122 - HG2 GLN 59 far 0 93 0 - 7.9-20.3 H LEU 122 - HG2 GLN 359 far 0 93 0 - 9.7-76.4 H GLY 57 - HG2 GLN 359 far 0 92 0 - 9.8-82.3 Violated in 1 structures by 0.01 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 1 out of 8 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.7-3.9 2219/1.8=75, 2.9/2204=62...(11) H ALA 116 - HG2 GLN 59 far 10 96 10 - 3.6-23.7 H LEU 89 - HG2 GLN 359 far 0 97 0 - 5.3-71.5 H ALA 116 - HG2 GLN 359 far 0 96 0 - 6.6-79.2 H GLN 101 - HG2 GLN 359 far 0 81 0 - 7.3-80.2 H GLN 101 - HG2 GLN 59 far 0 81 0 - 7.8-16.7 H LEU 89 - HG2 GLN 59 far 0 97 0 - 9.2-16.3 H GLY 127 - HG2 GLN 59 far 0 63 0 - 9.7-31.6 Violated in 2 structures by 0.01 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.71: H GLU 60 + HG2 GLN 59 OK 71 73 100 97 1.9-5.0 4.9=67, 3.6/2204=66...(5) H GLN 105 - HG2 GLN 359 far 0 71 0 - 6.1-79.7 H LEU 65 - HG2 GLN 359 far 0 68 0 - 8.1-73.1 H GLN 105 - HG2 GLN 59 far 0 71 0 - 8.8-19.1 H LEU 65 - HG2 GLN 59 far 0 68 0 - 9.4-12.1 Violated in 13 structures by 0.24 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.83: QB ALA 63 + HA GLU 60 OK 83 97 98 87 2.1-3.2 900/389=50, 2234/3.0=36...(8) QB ALA 63 - HA GLU 360 far 2 97 3 - 3.2-51.0 QG ARG 74 - HA GLU 67 far 1 54 3 - 3.9-9.7 QB ALA 63 - HA GLU 67 far 0 86 0 - 5.6-7.7 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 8.2-15.7 QB ALA 63 - HA GLU 367 far 0 86 0 - 9.8-45.8 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 19 assignments used, quality = 0.99: HA GLU 60 + HG3 GLU 60 OK 97 98 100 99 3.3-4.1 135/1.8=68, 1324=58...(14) HA THR 56 + HG3 GLU 60 OK 76 81 98 97 1.7-4.7 3.2/2229=44, 3.0/2105=36...(17) HA2 GLY 57 - HG3 GLU 60 poor 14 73 40 46 3.0-6.6 3.0/824=33, ~823=9...(4) HA ALA 117 - QG GLU 99 far 2 86 3 - 3.7-19.1 HA2 GLY 57 - QG GLU 399 far 2 60 3 - 4.0-61.4 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 5.2-9.1 HA GLU 53 - QG GLU 99 far 0 90 0 - 5.5-13.4 HA GLU 53 - QG GLU 399 far 0 90 0 - 5.8-58.0 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 5.9-15.4 HA THR 56 - HG3 GLU 360 far 0 81 0 - 6.7-86.0 HA GLU 53 - HG3 GLU 360 far 0 100 0 - 7.4-86.8 HA GLU 60 - QG GLU 399 far 0 86 0 - 7.8-58.0 HA THR 56 - QG GLU 399 far 0 67 0 - 8.1-60.9 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 8.1-82.7 HA3 GLY 39 - QG GLU 99 far 0 67 0 - 8.2-32.4 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 8.6-23.4 HA THR 56 - QG GLU 99 far 0 67 0 - 9.0-17.3 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 9.0-85.1 HA ALA 117 - QG GLU 399 far 0 86 0 - 9.1-60.9 Violated in 2 structures by 0.03 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 2 out of 10 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.5-4.0 135=91, 3.0/138=63...(14) HA THR 56 + HG2 GLU 60 OK 47 65 75 97 1.9-6.2 3.2/2231=42, 3.0/2104=39...(17) HA2 GLY 57 - HG2 GLU 60 far 15 87 18 - 3.3-7.7 HA GLU 53 - HG2 GLU 60 far 2 99 3 - 4.6-10.7 HA THR 56 - HG2 GLU 360 far 0 65 0 - 7.3-85.1 HA GLU 53 - HG2 GLU 360 far 0 99 0 - 8.1-85.9 HA GLU 67 - HG2 GLU 60 far 0 93 0 - 8.9-15.3 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 8.9-23.8 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 9.2-81.8 HA GLU 60 - HG2 GLU 360 far 0 100 0 - 9.9-84.2 Violated in 1 structures by 0.00 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 2 out of 11 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 56 + HB3 GLU 60 OK 50 65 80 95 1.5-5.4 3.2/2233=39, ~2465=23...(18) HA2 GLY 57 - HB3 GLU 60 poor 17 87 20 - 3.6-7.3 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 6.2-10.2 HA THR 56 - HB3 GLU 360 far 0 65 0 - 6.7-87.4 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 6.9-84.2 HA GLU 60 - HB3 GLU 360 far 0 100 0 - 7.1-85.2 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 7.9-15.0 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 8.4-84.9 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 9.3-77.0 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 9.8-21.3 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 10 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.6-3.8 1765=79, 2231/1.8=73...(20) QG2 THR 56 - HG3 GLU 360 far 2 97 3 - 5.0-55.7 QG2 THR 56 - QG GLU 399 far 0 85 0 - 5.4-31.7 HG3 GLN 91 - HG3 GLU 360 far 0 93 0 - 5.9-78.6 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 6.6-9.7 QG2 THR 56 - QG GLU 99 far 0 85 0 - 6.7-13.5 HB3 LEU 62 - QG GLU 399 far 0 67 0 - 8.9-54.6 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 9.1-82.9 HG3 GLN 91 - QG GLU 399 far 0 80 0 - 9.4-51.0 HB3 LEU 62 - QG GLU 99 far 0 67 0 - 10.0-18.6 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 7 assignments used, quality = 0.66: HG12 ILE 100 + QG GLU 99 OK 66 90 80 92 1.9-7.2 3492/4.7=34, 3477=30...(13) HG12 ILE 100 - QG GLU 399 poor 9 90 30 32 2.0-60.8 3.2/1613=6, 3477=6...(9) HB3 LEU 122 - QG GLU 399 far 8 83 10 - 3.4-57.9 HB3 LEU 122 - QG GLU 99 far 8 83 10 - 4.4-14.3 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 7.4-14.7 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 7.5-12.0 QG ARG 66 - HG3 GLU 360 far 0 97 0 - 8.1-60.8 Violated in 15 structures by 0.81 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.1-4.3 1765/1.8=77, 2.1/2104=62...(17) QG2 THR 56 - HG2 GLU 360 far 2 97 3 - 4.8-54.9 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.3-10.0 HG3 GLN 91 - HG2 GLU 360 far 0 93 0 - 7.3-77.6 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 9.8-82.0 Violated in 6 structures by 0.08 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 - HG2 GLU 60 far 0 97 0 - 6.1-12.5 HG12 ILE 100 - HG2 GLU 60 far 0 100 0 - 8.2-16.2 QG ARG 66 - HG2 GLU 360 far 0 97 0 - 9.0-60.0 Violated in 20 structures by 4.76 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.6-4.3 2236/1.8=74, 1765/3.0=59...(20) QG2 THR 56 - HB3 GLU 360 far 0 97 0 - 5.5-54.2 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 6.7-19.4 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 6.8-9.0 HG3 GLN 91 - HB3 GLU 360 far 0 93 0 - 7.2-76.6 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 8.3-81.0 HG3 GLN 91 - HB2 GLU 81 far 0 88 0 - 8.4-18.3 Violated in 3 structures by 0.07 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 10 assignments used, quality = 0.54: QB ALA 63 + HB3 GLU 60 OK 54 68 90 88 3.6-5.6 2225/3.0=50, 863/862=34...(7) QB ALA 63 - HB3 GLU 360 far 2 68 3 - 4.3-51.3 QG ARG 66 - HB2 GLU 81 far 0 85 0 - 5.2-13.2 QG ARG 74 - HB2 GLU 81 far 0 92 0 - 5.5-14.2 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 7.8-11.0 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 8.4-16.4 QG ARG 66 - HB3 GLU 360 far 0 90 0 - 8.9-59.1 HG12 ILE 100 - HB3 GLU 60 far 0 100 0 - 9.0-16.8 HG12 ILE 100 - HB3 GLU 360 far 0 100 0 - 9.4-82.1 Violated in 19 structures by 0.99 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 4 out of 15 assignments used, quality = 0.91: QG ARG 66 + QB GLU 67 OK 64 86 80 93 2.8-5.7 4.1/951=49, ~952=28...(11) QB ALA 63 + HB2 GLU 60 OK 55 68 85 94 4.1-5.0 2234/1.8=73, 2225/3.0=49...(8) QB ALA 63 + QB GLU 67 OK 29 64 73 62 3.4-6.1 2456/2.5=17, 953/951=16...(9) QB ALA 63 + HB3 GLN 64 OK 26 31 90 92 3.6-5.3 3.6/910=51, 2326/3.0=44...(9) QG ARG 74 - QB GLU 67 far 2 93 3 - 5.1-10.1 QB ALA 63 - HB2 GLU 360 far 2 68 3 - 5.0-50.5 QB ALA 63 - HB3 GLN 364 far 1 31 3 - 5.1-49.9 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.2-8.2 QB ALA 63 - QB GLU 367 far 0 64 0 - 7.0-31.3 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 7.7-11.1 QG ARG 66 - HB3 GLN 364 far 0 45 0 - 7.8-60.1 QG ARG 66 - HB2 GLU 360 far 0 90 0 - 9.2-58.2 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 9.6-15.8 QG ARG 66 - QB GLU 367 far 0 86 0 - 10.0-40.3 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 15 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.6-4.5 2233/1.8=75, 2231/138=61...(21) QG2 THR 56 - HB3 GLN 64 poor 16 52 30 - 3.6-8.4 QG2 THR 56 - HB2 GLU 360 far 2 97 3 - 5.0-53.4 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 6.0-9.5 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.1-9.0 HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 6.5-75.6 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.0-8.9 QG2 THR 56 - HB3 GLN 364 far 0 52 0 - 7.0-50.4 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.2-11.4 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 7.2-11.1 QG2 THR 56 - QB GLU 67 far 0 94 0 - 7.4-10.8 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 7.5-77.6 QG2 THR 56 - QB GLU 367 far 0 94 0 - 8.0-31.6 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 9.2-80.0 Violated in 9 structures by 0.24 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 8 assignments used, quality = 0.70: HE22 GLN 64 + HG3 GLU 60 OK 70 100 70 100 2.6-8.8 1.7/914=91, 923=81...(13) HZ PHE 92 - QG GLU 399 far 3 60 5 - 3.8-58.2 HZ PHE 92 - HG3 GLU 60 far 2 73 3 - 5.4-10.2 H PHE 50 - HG3 GLU 360 far 2 65 3 - 5.6-76.2 HZ PHE 92 - QG GLU 99 far 0 60 0 - 6.7-13.6 HE22 GLN 64 - HG3 GLU 360 far 0 100 0 - 8.3-84.0 HZ PHE 92 - HG3 GLU 360 far 0 73 0 - 9.0-81.5 HE22 GLN 64 - QG GLU 399 far 0 90 0 - 9.4-55.3 Violated in 9 structures by 0.85 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.72: HE21 GLN 64 + HG3 GLU 60 OK 72 100 73 100 2.1-8.7 914=93, 2242/1.8=80...(12) H LEU 122 - QG GLU 99 far 2 86 3 - 5.5-16.0 H LEU 122 - QG GLU 399 far 2 86 3 - 5.6-58.5 HE21 GLN 64 - HG3 GLU 360 far 0 100 0 - 7.0-84.4 H PHE 47 - HG3 GLU 360 far 0 100 0 - 8.9-71.3 HE21 GLN 64 - QG GLU 399 far 0 90 0 - 9.2-55.5 Violated in 8 structures by 0.83 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 8 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 1.6-4.6 2245/1.8=77, 862/3.0=76...(15) H GLU 60 - QG GLU 399 far 2 90 3 - 5.2-59.4 H GLN 105 - QG GLU 399 far 0 89 0 - 6.3-59.2 H GLN 105 - QG GLU 99 far 0 89 0 - 6.7-11.4 H GLU 60 - HG3 GLU 360 far 0 100 0 - 7.0-83.3 H GLY 39 - QG GLU 99 far 0 90 0 - 7.5-33.5 H GLU 60 - QG GLU 99 far 0 90 0 - 9.9-18.1 H GLN 105 - HG3 GLU 60 far 0 100 0 - 10.0-21.5 Violated in 8 structures by 0.12 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 6 assignments used, quality = 0.00: H ARG 123 - QG GLU 399 far 8 75 10 - 5.0-58.5 H ARG 123 - QG GLU 99 lone 0 75 33 0 4.0-14.6 H LEU 118 - QG GLU 99 far 0 83 0 - 6.7-17.6 H LEU 118 - QG GLU 399 far 0 83 0 - 8.5-60.6 H GLU 114 - QG GLU 99 far 0 87 0 - 9.3-20.9 H LEU 118 - HG3 GLU 60 far 0 96 0 - 9.7-22.5 Violated in 20 structures by 2.32 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 10 assignments used, quality = 0.93: H LEU 62 + HG3 GLU 60 OK 80 87 95 97 5.0-6.6 171/2239=64, 2244/1.8=57...(9) H ALA 102 + QG GLU 99 OK 53 69 93 83 4.0-6.5 2033/3.4=71, 458/4.7=28...(5) H GLN 64 + HG3 GLU 60 OK 25 65 50 76 4.4-8.5 6.5/2238=38, 6.5/2237=36...(6) H ALA 102 - QG GLU 399 poor 16 69 23 - 3.5-60.4 H LEU 62 - HG3 GLU 360 far 0 87 0 - 6.8-84.8 H LEU 62 - QG GLU 399 far 0 73 0 - 7.2-56.2 H LEU 45 - HG3 GLU 360 far 0 98 0 - 9.4-67.9 H GLN 64 - HG3 GLU 360 far 0 65 0 - 9.4-81.9 H ALA 102 - HG3 GLU 360 far 0 83 0 - 9.5-79.7 H LEU 62 - QG GLU 99 far 0 73 0 - 10.0-17.2 Violated in 12 structures by 0.18 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.72: HE21 GLN 64 + HG2 GLU 60 OK 72 100 73 100 1.8-8.2 914/1.8=86, ~923=57...(11) HE21 GLN 64 - HG2 GLU 360 far 0 100 0 - 5.9-83.5 H PHE 47 - HG2 GLU 360 far 0 100 0 - 9.1-70.4 Violated in 12 structures by 0.99 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 1 assignment used, quality = 0.00: H LEU 118 - HG2 GLU 60 far 0 96 0 - 9.3-23.6 Violated in 20 structures by 10.84 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 5 assignments used, quality = 0.74: H LEU 62 + HG2 GLU 60 OK 66 87 83 92 4.9-6.9 171/2245=67, 2241/1.8=42...(7) H GLN 64 + HG2 GLU 60 OK 23 65 60 60 3.4-8.4 6.5/2242=41, 2247/135=17...(4) H LEU 62 - HG2 GLU 360 far 0 87 0 - 8.0-83.9 H GLN 64 - HG2 GLU 360 far 0 65 0 - 8.5-81.0 H LEU 45 - HG2 GLU 360 far 0 98 0 - 8.8-67.0 Violated in 7 structures by 0.31 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 1.4-4.4 862/3.0=72, 2239/1.8=72...(14) H GLU 60 - HG2 GLU 360 far 0 97 0 - 7.9-82.4 H GLN 105 - HG2 GLU 60 far 0 97 0 - 9.2-22.9 H CYS 69 - HG2 GLU 60 far 0 100 0 - 9.7-16.0 Violated in 11 structures by 0.20 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-2.9 3.0=100 H CYS 69 + HA GLU 67 OK 73 89 100 82 3.6-4.8 959/3.6=48, 987/2.5=32...(4) H GLU 60 - HA GLU 360 far 0 100 0 - 7.1-82.9 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 11 assignments used, quality = 0.99: H LEU 62 + HA GLU 60 OK 95 99 98 99 2.8-4.9 177/3.6=70, 176/389=68...(9) H GLN 64 + HA GLU 60 OK 88 100 95 93 3.5-5.7 911/2225=76, 180/389=68...(4) HE1 HIS 51 - HA GLU 360 far 1 57 3 - 5.6-81.2 H GLN 64 - HA GLU 360 far 0 100 0 - 5.8-79.5 H LEU 93 - HA GLU 60 far 0 99 0 - 5.9-15.3 H LEU 93 - HA GLU 360 far 0 99 0 - 6.5-78.0 H GLN 64 - HA GLU 67 far 0 91 0 - 6.8-7.9 H LEU 62 - HA GLU 360 far 0 99 0 - 7.0-82.4 H LEU 62 - HA GLU 67 far 0 88 0 - 9.3-11.4 HE1 HIS 51 - HA GLU 60 far 0 57 0 - 9.5-17.0 HE1 HIS 51 - HA GLU 367 far 0 47 0 - 9.6-78.9 Violated in 7 structures by 0.08 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 9 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.4-3.6 3.6=100 H GLY 94 - HA GLU 360 far 0 100 0 - 5.4-77.1 H GLU 90 - HA GLU 360 far 0 76 0 - 6.6-74.5 H VAL 77 - HA GLU 67 far 0 85 0 - 7.0-12.6 H ALA 61 - HA GLU 360 far 0 85 0 - 7.1-84.2 H GLY 94 - HA GLU 60 far 0 100 0 - 7.2-16.4 H ALA 117 - HA GLU 60 far 0 97 0 - 8.3-25.0 H ALA 117 - HA GLU 360 far 0 97 0 - 8.8-76.7 H GLU 90 - HA GLU 60 far 0 76 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 9 assignments used, quality = 0.70: H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.2-4.3 2252/1.8=80, 4.4=65...(14) H ALA 61 - HB3 GLN 64 far 1 33 3 - 5.1-8.2 H ALA 61 - HB2 GLU 360 far 0 71 0 - 7.0-83.7 H LEU 118 - HB2 GLU 60 far 0 85 0 - 7.7-24.4 H GLU 114 - QB GLU 67 far 0 87 0 - 7.9-32.6 H ALA 61 - QB GLU 67 far 0 66 0 - 8.6-11.0 H ALA 61 - HB3 GLN 364 far 0 33 0 - 9.7-79.0 H GLU 114 - HB2 GLU 60 far 0 92 0 - 9.8-29.1 H ARG 123 - HB2 GLU 360 far 0 97 0 - 9.9-73.6 Violated in 11 structures by 0.14 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 2 out of 8 assignments used, quality = 0.90: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.1-3.5 862/1.8=64, 4.0=50...(16) H CYS 69 + QB GLU 67 OK 23 96 30 79 4.3-5.5 987=35, 959/4.0=34...(6) H GLU 60 - HB2 GLU 360 far 0 89 0 - 5.8-84.5 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.0-8.9 H GLU 60 - HB3 GLN 64 far 0 44 0 - 6.4-9.8 H GLU 60 - HB3 GLN 364 far 0 44 0 - 8.5-77.0 H GLU 60 - QB GLU 67 far 0 84 0 - 9.4-11.7 H GLU 60 - QB GLU 367 far 0 84 0 - 9.8-54.8 Violated in 3 structures by 0.02 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.1-3.5 862=94, 2250/1.8=60...(16) H GLU 60 - HB3 GLU 360 far 0 97 0 - 5.1-84.8 H GLN 105 - HB3 GLU 360 far 0 97 0 - 9.3-81.5 H GLN 105 - HB2 GLU 81 far 0 92 0 - 9.4-25.2 Violated in 6 structures by 0.03 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.69: H ALA 61 + HB3 GLU 60 OK 69 71 100 97 2.5-4.1 2249/1.8=67, 4.4=55...(10) H GLU 114 - HB2 GLU 81 far 2 86 3 - 4.3-35.9 H GLU 114 - HB2 GLU 381 far 0 86 0 - 5.6-73.2 H ALA 61 - HB3 GLU 360 far 0 71 0 - 5.8-84.7 H LEU 118 - HB3 GLU 60 far 0 85 0 - 9.4-22.7 Violated in 9 structures by 0.14 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 1 out of 7 assignments used, quality = 0.39: H GLN 71 + QB GLU 67 OK 39 91 50 84 3.6-6.8 2481/2.5=65, 2516/5.0=35...(5) H TYR 52 - HB3 GLN 64 far 0 34 0 - 6.6-11.4 H ARG 74 - QB GLU 67 far 0 53 0 - 7.0-10.1 H TYR 52 - HB2 GLU 60 far 0 73 0 - 8.4-12.4 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.2-12.1 H TYR 52 - HB2 GLU 360 far 0 73 0 - 9.4-79.8 H TYR 52 - QB GLU 67 far 0 69 0 - 10.0-14.8 Violated in 20 structures by 1.38 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 14 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.2-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 92 100 100 92 3.3-4.4 908/2349=46, 909/2330=45...(9) H LEU 93 - HA GLN 107 far 2 95 3 - 5.1-20.6 H LEU 62 - HA ALA 361 far 0 99 0 - 5.3-81.8 H LEU 93 - HA ARG 408 far 0 73 0 - 5.7-73.3 H LEU 93 - HA ARG 108 far 0 73 0 - 5.8-24.8 H LEU 62 - HA ARG 108 far 0 71 0 - 6.5-28.0 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 6.7-12.6 H GLN 64 - HA ALA 361 far 0 100 0 - 7.2-82.4 H LEU 93 - HA GLN 407 far 0 95 0 - 8.1-70.0 H LEU 93 - HA ALA 61 far 0 99 0 - 8.4-12.2 HE1 HIS 51 - HA ALA 361 far 0 57 0 - 8.7-84.1 H LEU 93 - HA ALA 361 far 0 99 0 - 9.6-81.2 H LEU 45 - HA ALA 361 far 0 89 0 - 9.8-68.4 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 7 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 99 4.8-5.4 172/3.0=85, 1671/2.1=84...(6) H GLN 105 - HA ARG 108 far 3 69 5 - 5.2-9.3 H GLU 60 - HA ALA 361 far 2 97 3 - 4.4-80.1 H GLN 105 - HA GLN 407 far 2 91 3 - 5.1-77.1 H GLN 105 - HA GLN 107 far 0 91 0 - 6.1-7.2 H GLN 105 - HA ARG 408 far 0 69 0 - 8.0-78.0 H CYS 69 - HA ALA 61 far 0 100 0 - 9.0-11.3 Violated in 20 structures by 0.67 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.91: QE PHE 50 + HA ALA 61 OK 91 96 95 100 1.9-5.6 71=96, 266/2.1=83...(7) QE PHE 50 - HA ARG 108 far 0 67 0 - 8.0-24.4 QE PHE 50 - HA ALA 361 far 0 96 0 - 9.0-62.3 Violated in 2 structures by 0.12 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 - HA ALA 61 far 0 57 0 - 6.2-13.2 QE PHE 47 - HA ALA 361 far 0 57 0 - 6.7-57.3 H GLU 67 - HA ALA 61 far 0 97 0 - 7.1-9.3 QE PHE 47 - HA ARG 108 far 0 36 0 - 9.4-28.2 Violated in 20 structures by 3.33 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 62 - QD2 LEU 362 far 0 100 0 - 6.0-23.3 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.6-2.8 2361=74, 2.1/2374=62...(34) QD2 LEU 93 - QD2 LEU 62 poor 18 63 50 58 3.3-6.0 4.4/1173=25, 149/147=21...(5) QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 6.0-24.9 QD1 LEU 65 - QD2 LEU 362 far 0 90 0 - 7.2-23.2 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 19 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 62 OK 100 100 100 100 1.4-2.5 8196=99, 2270/2.1=47...(33) QG2 ILE 100 - QD2 LEU 62 far 15 98 15 - 3.9-10.6 HB3 LEU 96 - QD2 LEU 62 far 12 97 13 - 3.7-8.3 QD1 LEU 93 - QD2 LEU 62 far 7 68 10 - 3.8-7.7 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 5.1-15.8 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 5.5-16.3 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 5.6-18.9 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 5.6-9.9 QG1 VAL 77 - QD2 LEU 62 far 0 99 0 - 6.5-15.9 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 6.7-24.0 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 6.9-21.0 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.0-9.3 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 7.2-18.3 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 7.4-22.4 QG2 VAL 77 - QD2 LEU 62 far 0 76 0 - 8.2-14.1 QG1 VAL 88 - QD2 LEU 362 far 0 100 0 - 8.4-24.0 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 9.5-18.1 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 9.5-50.9 Violated in 1 structures by 0.04 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD2 LEU 62 OK 79 97 85 97 2.1-16.7 1678=31, 1687/147=30...(23) QB ALA 115 - QD2 LEU 362 far 10 97 10 - 3.3-21.4 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 6.0-8.8 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 6.9-48.8 HG LEU 62 - QD2 LEU 362 far 0 100 0 - 8.1-49.7 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-3.2 3.1=100 QG2 THR 56 - QD2 LEU 62 far 2 98 3 - 4.7-8.4 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 4.7-8.1 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 4.8-26.7 HB3 LEU 62 - QD2 LEU 362 far 0 78 0 - 8.6-49.8 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 15 assignments used, quality = 0.98: QB ALA 61 + QD2 LEU 62 OK 87 100 88 100 2.1-5.3 8145/8215=51, 882/888=48...(22) HB3 PRO 112 + QD2 LEU 62 OK 80 95 85 100 1.6-22.4 1.8/8210=71, 3751=49...(33) HB3 PRO 112 - QD2 LEU 362 far 14 95 15 - 1.9-48.9 HB3 PRO 109 - QD2 LEU 62 far 5 98 5 - 4.3-22.0 HB3 GLU 113 - QD2 LEU 62 far 2 76 3 - 4.4-22.0 QB ALA 61 - QD2 LEU 362 far 0 100 0 - 5.1-26.4 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.3-8.9 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 5.6-48.0 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 6.4-15.4 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 7.2-43.1 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 8.6-12.3 HB3 ARG 103 - QD2 LEU 62 far 0 81 0 - 8.8-14.8 QB ARG 46 - QD2 LEU 362 far 0 60 0 - 9.0-24.5 HB3 ARG 103 - QD2 LEU 362 far 0 81 0 - 9.5-43.5 HB2 ARG 74 - QD2 LEU 62 far 0 68 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 2 out of 23 assignments used, quality = 0.92: HB2 PRO 112 + QD2 LEU 62 OK 85 100 85 100 1.4-21.9 3752=73, 3792/2.1=57...(34) HB3 PRO 58 + QD2 LEU 62 OK 48 71 75 90 3.3-10.2 8257/1618=38, 159/166=27...(11) HB2 PRO 112 - QD2 LEU 362 far 15 100 15 - 1.9-49.8 HG2 PRO 109 - QD2 LEU 62 far 5 99 5 - 4.9-20.3 QB GLN 105 - QD2 LEU 362 far 2 100 3 - 4.8-31.6 QB GLN 59 - QD2 LEU 362 far 2 97 3 - 4.5-30.8 QB GLN 59 - QD2 LEU 62 far 2 97 3 - 4.7-6.9 HB3 PRO 58 - QD2 LEU 362 far 2 71 3 - 4.7-47.8 HB2 GLU 60 - QD2 LEU 62 far 2 68 3 - 4.4-8.9 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 5.5-20.0 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.8-8.9 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 6.3-28.8 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.5-8.8 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 6.8-12.1 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 7.0-17.4 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 7.0-44.1 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 7.4-15.2 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 7.6-15.2 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 7.7-40.6 HG3 PRO 98 - QD2 LEU 362 far 0 100 0 - 8.1-45.9 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 8.6-50.1 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.1-47.1 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 9.3-29.4 Violated in 2 structures by 0.15 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 1 out of 9 assignments used, quality = 0.51: HG2 GLU 113 + QD2 LEU 62 OK 51 60 85 99 3.7-22.3 1.8/3834=69, ~3835=58...(10) HG2 GLN 59 - QD2 LEU 62 far 12 99 13 - 5.5-8.1 HG3 GLN 64 - QD2 LEU 62 far 10 96 10 - 5.5-9.3 HG2 GLU 113 - QD2 LEU 362 far 8 60 13 - 3.9-49.2 HG2 GLN 59 - QD2 LEU 362 far 5 99 5 - 4.2-46.4 HB3 CYS 69 - QD2 LEU 62 far 5 93 5 - 5.1-9.7 QB GLU 90 - QD2 LEU 62 far 2 76 3 - 4.8-8.3 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 6.8-27.9 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 7.7-48.3 Violated in 12 structures by 1.96 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 3 out of 8 assignments used, quality = 0.94: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 1.8-3.9 2.5/147=68, 154/166=48...(19) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 100 1.7-4.4 2.5/147=68, 1.8/3238=48...(18) HD2 ARG 66 + QD2 LEU 62 OK 31 97 38 86 3.5-7.8 ~8302=33, 1.8/8212=27...(15) HB2 CYS 49 - QD2 LEU 362 far 0 100 0 - 7.8-42.0 HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 8.4-15.8 HB2 PHE 92 - QD2 LEU 362 far 0 73 0 - 8.8-49.2 HD2 ARG 78 - QD2 LEU 62 far 0 92 0 - 8.8-17.3 HB2 CYS 49 - QD2 LEU 62 far 0 100 0 - 9.2-13.0 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 4 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 62 - QD1 LEU 362 far 0 100 0 - 6.0-23.3 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 7.0-9.6 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 17 assignments used, quality = 0.97: QG1 VAL 88 + QD1 LEU 62 OK 97 100 98 100 3.3-4.4 8196/2.1=88...(23) QD1 LEU 118 - QD1 LEU 62 poor 16 63 25 - 4.7-16.4 QD2 LEU 118 - QD1 LEU 62 far 12 97 13 - 3.6-16.2 HB3 LEU 96 - QD1 LEU 62 far 2 90 3 - 4.8-10.3 QG2 ILE 100 - QD1 LEU 62 lone 2 100 28 8 3.2-10.3 1673/2301=5, 1681/2272=2 QD1 ILE 100 - QD1 LEU 62 far 2 73 3 - 4.4-9.8 QD1 LEU 118 - QD1 LEU 362 far 2 63 3 - 5.1-20.7 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 5.6-22.8 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 5.9-20.1 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 6.2-24.2 QG1 VAL 88 - QD1 LEU 362 far 0 100 0 - 6.5-21.9 QG1 VAL 77 - QD1 LEU 62 far 0 100 0 - 7.6-17.4 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 8.2-48.7 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.3-11.0 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 8.7-16.0 QG2 VAL 77 - QD1 LEU 62 far 0 87 0 - 8.7-15.7 Violated in 9 structures by 0.19 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 1.9-3.1 3.1=100 QG2 THR 56 - QD1 LEU 362 far 2 98 3 - 3.7-25.8 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.1-7.8 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 5.6-10.4 HB3 LEU 62 - QD1 LEU 362 far 0 78 0 - 9.5-47.8 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 7 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 82 97 88 97 2.0-15.9 1678/2.1=40, 2.9/8310=37...(19) QB ALA 115 - QD1 LEU 362 far 14 97 15 - 3.1-23.2 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 4.9-46.3 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 6.9-11.2 HG LEU 62 - QD1 LEU 362 far 0 100 0 - 8.0-49.4 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 18 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-3.1 3.1=100 HG3 PRO 109 - QD1 LEU 62 far 5 90 5 - 1.8-20.5 HB2 ARG 108 - QD1 LEU 62 far 2 100 3 - 2.7-22.8 QB LEU 84 - QD1 LEU 62 far 2 98 3 - 5.0-8.1 HB3 GLU 53 - QD1 LEU 362 far 2 68 3 - 4.0-50.4 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 5.7-15.7 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 5.9-47.5 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 6.3-12.0 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 7.0-15.2 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 7.3-13.7 QE MET 83 - QD1 LEU 62 far 0 98 0 - 7.5-12.4 HG3 ARG 103 - QD1 LEU 362 far 0 81 0 - 7.7-44.6 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 8.2-13.1 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 8.3-23.6 HB2 ARG 108 - QD1 LEU 362 far 0 100 0 - 8.6-48.8 HB2 LEU 62 - QD1 LEU 362 far 0 96 0 - 9.6-49.0 HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 9.7-44.1 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 3 out of 14 assignments used, quality = 0.98: QB ALA 61 + QD1 LEU 62 OK 88 100 90 97 2.2-5.2 882/889=50, 1595/2.1=49...(13) HB3 PRO 112 + QD1 LEU 62 OK 80 95 85 100 3.2-21.1 3791=60, 1.8/3792=54...(30) HB3 GLU 113 + QD1 LEU 62 OK 26 76 35 98 3.5-23.0 3.0/3837=50, 3.0/3835=36...(16) HB3 PRO 112 - QD1 LEU 362 far 14 95 15 - 3.7-46.5 HB3 PRO 109 - QD1 LEU 62 far 10 98 10 - 3.1-22.6 HB3 GLU 113 - QD1 LEU 362 far 6 76 8 - 3.9-50.0 HG LEU 96 - QD1 LEU 62 far 4 81 5 - 4.7-9.3 QB ALA 61 - QD1 LEU 362 far 2 100 3 - 4.7-24.4 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 6.1-16.5 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 6.3-45.3 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 7.4-14.0 HB3 ARG 103 - QD1 LEU 362 far 0 81 0 - 7.7-45.6 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 8.0-51.1 HB2 ARG 74 - QD1 LEU 62 far 0 68 0 - 9.6-17.5 Violated in 4 structures by 0.02 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 23 assignments used, quality = 0.99: QB GLN 59 + QD1 LEU 62 OK 87 97 90 100 3.5-6.6 2.5/2196=54, 3.3/8308=47...(22) HB2 PRO 112 + QD1 LEU 62 OK 85 100 85 100 1.8-21.2 8210/2.1=71, 3792=63...(32) HB3 PRO 58 + QD1 LEU 62 OK 61 71 93 92 1.8-9.7 8257/1619=43...(11) HB2 PRO 112 - QD1 LEU 362 far 15 100 15 - 3.4-47.4 HB3 PRO 58 - QD1 LEU 362 far 4 71 5 - 2.9-49.9 HG2 PRO 109 - QD1 LEU 62 far 2 99 3 - 3.2-20.7 QB GLN 105 - QD1 LEU 362 far 2 100 3 - 4.7-33.5 QB GLN 59 - QD1 LEU 362 far 2 97 3 - 3.0-32.7 QB GLU 114 - QD1 LEU 62 far 2 93 3 - 5.0-20.6 HB2 GLU 60 - QD1 LEU 62 far 2 68 3 - 3.8-7.8 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 5.5-30.8 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 5.7-9.5 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 6.2-46.3 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 6.2-17.5 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 6.4-12.9 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 6.5-42.8 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.9-10.5 HG3 PRO 98 - QD1 LEU 362 far 0 100 0 - 7.3-48.0 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 7.8-52.3 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 8.0-15.5 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 8.1-27.2 QB PRO 75 - QD1 LEU 62 far 0 97 0 - 8.7-16.7 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.8-49.2 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 9 assignments used, quality = 0.91: HG2 GLN 59 + QD1 LEU 62 OK 71 87 83 99 3.1-8.0 3.8/2196=58, 835/8308=53...(8) HG2 GLU 113 + QD1 LEU 62 OK 68 85 80 100 2.2-22.8 1.8/3835=65, 2267/2.1=62...(10) HG2 GLU 113 - QD1 LEU 362 far 11 85 13 - 3.2-48.1 HG2 GLN 59 - QD1 LEU 362 far 4 87 5 - 4.9-48.5 HG3 GLN 64 - QD1 LEU 62 far 2 100 3 - 5.8-9.3 QB GLU 90 - QD1 LEU 362 far 2 95 3 - 5.4-25.7 QB GLU 90 - QD1 LEU 62 far 2 95 3 - 5.6-10.3 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 7.4-12.1 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 8.8-45.9 Violated in 11 structures by 0.31 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 6 assignments used, quality = 0.93: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 3.2-6.3 3238/2.1=69, ~147=67...(14) HD2 ARG 66 + QD1 LEU 62 OK 56 99 58 97 2.7-8.7 3.2/8302=88, ~8212=28...(10) HB2 PHE 92 - QD1 LEU 362 far 2 85 3 - 6.1-46.8 HE2 LYS 80 - QD1 LEU 62 far 0 100 0 - 8.0-16.6 HB2 CYS 49 - QD1 LEU 362 far 0 100 0 - 8.7-39.5 HD2 ARG 78 - QD1 LEU 62 far 0 83 0 - 9.4-18.5 Violated in 6 structures by 0.03 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 4 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 - 7.8-10.6 QD2 LEU 62 - HG LEU 362 far 0 100 0 - 8.1-49.7 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 3 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 - HG LEU 362 far 0 100 0 - 8.0-49.4 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 8 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 1.6-4.6 2361/2.1=90, 887/884=66...(17) QD2 LEU 89 - HG LEU 62 poor 15 65 23 - 4.0-10.4 QD1 LEU 87 - HG LEU 62 far 2 71 3 - 5.7-9.0 QD1 LEU 84 - HG LEU 62 far 2 71 3 - 5.9-11.4 QD2 LEU 89 - HG LEU 362 far 2 65 3 - 5.9-46.6 QD1 LEU 65 - HG LEU 362 far 0 97 0 - 9.3-47.1 HG LEU 73 - HG LEU 62 far 0 65 0 - 9.4-15.0 Violated in 1 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 ARG 108 - HG LEU 62 far 2 100 3 - 4.5-27.8 HG3 PRO 109 - HG LEU 62 far 2 96 3 - 4.4-26.5 QB LEU 84 - HG LEU 62 far 0 100 0 - 5.3-10.0 QD LYS 80 - HG LEU 62 far 0 85 0 - 5.5-17.6 HG LEU 89 - HG LEU 62 far 0 60 0 - 6.0-12.6 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 6.8-76.0 HG2 ARG 70 - HG LEU 62 far 0 90 0 - 7.8-15.8 HG LEU 89 - HG LEU 362 far 0 60 0 - 7.8-75.4 QE MET 83 - HG LEU 62 far 0 95 0 - 8.5-14.9 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 3 out of 9 assignments used, quality = 1.00: QB ALA 61 + HG LEU 62 OK 99 99 100 100 2.9-5.8 882/884=81, 1596/2.1=73...(13) HB3 PRO 112 + HG LEU 62 OK 65 78 83 100 2.6-27.5 ~8210=67, 3791/2.1=62...(31) QB ARG 66 + HG LEU 62 OK 25 71 38 95 3.6-7.9 8302/2.1=55...(13) HB3 PRO 112 - HG LEU 362 far 12 78 15 - 2.0-77.8 HB3 PRO 109 - HG LEU 62 far 3 100 3 - 5.2-27.8 HG LEU 96 - HG LEU 62 far 2 96 3 - 5.1-10.4 HB2 LYS 80 - HG LEU 62 far 0 95 0 - 6.2-19.1 QB ALA 61 - HG LEU 362 far 0 99 0 - 6.5-50.9 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 7.1-73.3 Violated in 2 structures by 0.02 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 6.5-74.1 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.5-11.9 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 4 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 7.0-10.9 QD2 LEU 62 - HB3 LEU 362 far 0 100 0 - 8.6-49.8 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 12 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 109 - HB3 LEU 62 far 2 100 3 - 3.6-28.3 QB LEU 84 - HB3 LEU 62 far 2 100 3 - 4.2-10.8 QD LYS 80 - HB3 LEU 62 far 2 98 3 - 4.5-19.7 HB2 ARG 108 - HB3 LEU 62 far 0 95 0 - 5.7-30.0 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 6.9-13.2 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 7.0-13.7 QE MET 83 - HB3 LEU 62 far 0 76 0 - 7.5-14.7 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 7.8-75.5 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 8.7-74.3 HG2 ARG 78 - HB3 LEU 62 far 0 87 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 6.2-73.7 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 7.3-11.9 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 8.6-76.5 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 8.8-19.1 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 19 assignments used, quality = 0.97: QG1 VAL 88 + HG LEU 62 OK 97 100 98 100 2.4-4.1 8196/2.1=98, 2270/2.1=87...(19) QG2 ILE 100 - HG LEU 62 far 15 98 15 - 4.9-13.9 HB3 LEU 96 - HG LEU 62 far 12 97 13 - 5.8-11.8 QD1 LEU 93 - HG LEU 62 far 5 68 8 - 4.9-10.5 QD2 LEU 118 - HG LEU 62 far 2 99 3 - 5.7-19.9 QD1 ILE 100 - HG LEU 62 far 2 60 3 - 5.5-12.4 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 6.6-20.4 QD1 LEU 93 - HG LEU 362 far 0 68 0 - 7.1-48.0 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 7.1-43.3 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 7.1-44.0 QG1 VAL 88 - HG LEU 362 far 0 100 0 - 8.1-48.0 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 8.5-46.5 QG1 VAL 77 - HG LEU 62 far 0 99 0 - 8.6-20.2 QG2 VAL 77 - HG LEU 62 far 0 76 0 - 8.6-18.1 QG2 ILE 100 - HG LEU 362 far 0 98 0 - 9.0-48.3 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.0-11.9 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 9.6-40.9 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 9.9-80.4 Violated in 1 structures by 0.09 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 3 out of 17 assignments used, quality = 0.97: HA PRO 112 + QD2 LEU 62 OK 81 96 85 100 1.5-21.4 2.3/8210=66, 3746=53...(30) HA PHE 92 + QD2 LEU 62 OK 67 71 98 98 3.3-5.0 3.7/147=42, 3.0/2317=38...(13) HA GLN 59 + QD2 LEU 62 OK 55 96 58 100 4.1-5.8 2196/2.1=54, 877/888=44...(21) HA PRO 112 - QD2 LEU 362 far 14 96 15 - 1.8-48.4 HA GLN 91 - QD2 LEU 62 far 2 100 3 - 5.0-8.1 HA GLN 59 - QD2 LEU 362 far 2 96 3 - 4.7-47.7 HB3 SER 111 - QD2 LEU 62 far 2 68 3 - 4.3-24.1 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 5.5-49.3 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 6.1-48.2 QA GLY 121 - QD2 LEU 362 far 0 98 0 - 6.7-23.9 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 6.7-16.5 QA GLY 106 - QD2 LEU 362 far 0 90 0 - 7.2-28.8 HB3 SER 79 - QD2 LEU 62 far 0 60 0 - 8.2-13.8 QA GLY 121 - QD2 LEU 62 far 0 98 0 - 8.4-15.6 QA GLY 106 - QD2 LEU 62 far 0 90 0 - 8.5-17.6 QA GLY 127 - QD2 LEU 62 far 0 100 0 - 9.6-20.3 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.8-12.4 Violated in 2 structures by 0.04 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 18 assignments used, quality = 0.98: HA GLN 59 + QD1 LEU 62 OK 91 96 95 100 1.6-7.7 2196=66, 2.9/8308=48...(23) HA PRO 112 + QD1 LEU 62 OK 81 96 85 100 1.9-20.6 2.3/3791=48, 3746/2.1=47...(25) HA PRO 112 - QD1 LEU 362 far 14 96 15 - 2.2-47.9 HA PHE 92 - QD1 LEU 62 far 11 71 15 - 3.5-7.4 HA GLN 59 - QD1 LEU 362 far 2 96 3 - 4.1-49.9 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 5.2-24.3 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 5.4-49.6 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 5.8-46.9 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 6.4-14.4 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 6.5-10.5 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 7.2-16.8 QA GLY 106 - QD1 LEU 362 far 0 90 0 - 7.2-30.7 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 7.2-25.8 QA GLY 106 - QD1 LEU 62 far 0 90 0 - 7.9-16.7 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 8.1-43.1 HA PHE 92 - QD1 LEU 362 far 0 71 0 - 8.4-46.7 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 9.0-19.2 HB3 SER 79 - QD1 LEU 62 far 0 60 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 2 out of 14 assignments used, quality = 0.98: HA GLN 59 + HG LEU 62 OK 91 96 95 100 3.1-6.9 2196/2.1=80, 877/884=76...(19) HA PRO 112 + HG LEU 62 OK 79 96 83 100 2.1-26.8 3746/2.1=74, 3745/2.1=71...(26) HA PHE 92 - HG LEU 62 poor 19 71 28 - 3.6-7.4 HB3 SER 111 - HG LEU 62 poor 17 68 25 - 5.2-30.6 HA PRO 112 - HG LEU 362 far 14 96 15 - 1.5-79.5 HB3 SER 111 - HG LEU 362 far 9 68 13 - 5.5-78.3 HA GLN 59 - HG LEU 362 far 2 96 3 - 3.6-78.9 HA GLN 91 - HG LEU 62 far 0 100 0 - 7.0-11.2 HA GLN 105 - HG LEU 362 far 0 99 0 - 8.1-79.4 HB3 SER 79 - HG LEU 62 far 0 60 0 - 8.9-18.6 QA GLY 121 - HG LEU 62 far 0 98 0 - 9.0-18.3 QA GLY 106 - HG LEU 362 far 0 90 0 - 9.3-55.9 HA GLN 105 - HG LEU 62 far 0 99 0 - 9.6-20.3 QA GLY 121 - HG LEU 362 far 0 98 0 - 9.8-50.2 Violated in 4 structures by 0.11 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 14 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.2-3.6 3.6=100 H HIS 51 - HA LEU 62 far 0 87 0 - 6.2-10.1 H HIS 51 - HA LEU 362 far 0 87 0 - 6.5-78.8 H THR 56 - HA LEU 362 far 0 65 0 - 6.9-81.2 H GLU 90 - HA LEU 62 far 0 100 0 - 7.5-10.1 H ALA 117 - HA LEU 62 far 0 89 0 - 8.2-23.7 H THR 56 - HA LEU 62 far 0 65 0 - 8.3-11.9 H HIS 51 - HA LEU 345 far 0 66 0 - 8.4-74.9 H GLU 90 - HA LEU 45 far 0 82 0 - 9.2-20.8 H THR 56 - HA LEU 345 far 0 47 0 - 9.3-68.8 H ALA 117 - HA LEU 362 far 0 89 0 - 9.4-71.9 H GLU 90 - HA LEU 362 far 0 100 0 - 9.4-76.0 H ALA 63 - HA LEU 362 far 0 92 0 - 9.4-80.1 H ALA 63 - HA LEU 345 far 0 71 0 - 9.7-67.1 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 5 assignments used, quality = 0.93: H LEU 65 + HA LEU 62 OK 84 85 100 99 2.9-4.0 203=57, 2315/147=48...(12) H ARG 66 + HA LEU 62 OK 58 63 100 93 2.1-5.0 4.6/203=30, 211=24...(17) HE ARG 44 - HA LEU 45 far 4 71 5 - 3.3-8.7 HE ARG 44 - HA LEU 345 far 0 71 0 - 7.5-78.6 H LEU 65 - HA LEU 345 far 0 64 0 - 8.9-70.6 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 8 assignments used, quality = 0.98: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.5-2.9 2.9=100 H GLN 64 + HA LEU 62 OK 72 97 98 76 3.2-4.6 180/3.6=49, 4.6/203=20...(10) H LEU 45 + HA LEU 45 OK 45 45 100 100 2.6-2.9 3.0=100 H LEU 93 - HA LEU 62 far 0 100 0 - 5.1-8.8 HE1 HIS 51 - HA LEU 362 far 0 85 0 - 6.9-82.1 H GLN 64 - HA LEU 345 far 0 78 0 - 7.6-70.2 HE1 HIS 51 - HA LEU 45 far 0 64 0 - 9.2-17.2 HE1 HIS 51 - HA LEU 62 far 0 85 0 - 9.8-14.4 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 9 assignments used, quality = 0.93: H ALA 116 + HB2 LEU 62 OK 80 97 83 100 4.2-25.8 2297/1.8=94, 978/3.1=77...(18) H GLN 59 + HB2 LEU 62 OK 63 68 93 100 4.2-8.5 838=68, 2.9/2198=54...(16) H ALA 116 - HB2 LEU 362 far 12 97 13 - 4.9-76.6 H GLN 59 - HB2 LEU 362 far 3 68 5 - 4.4-78.3 H LEU 89 - HB2 LEU 62 far 0 99 0 - 7.4-9.9 H LEU 68 - HB2 LEU 62 far 0 100 0 - 7.5-10.2 H LEU 89 - HB2 LEU 362 far 0 99 0 - 7.8-75.3 H GLN 101 - HB2 LEU 62 far 0 85 0 - 8.1-15.7 H SER 79 - HB2 LEU 62 far 0 71 0 - 9.1-19.4 Violated in 5 structures by 0.19 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 9 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 2.5-4.2 901=79, 899/1.8=76...(9) H HIS 51 - HB3 LEU 362 far 2 73 3 - 4.2-76.5 H ALA 117 - HB3 LEU 62 far 0 97 0 - 6.5-24.6 H GLU 90 - HB3 LEU 362 far 0 100 0 - 7.0-73.7 H GLU 90 - HB3 LEU 62 far 0 100 0 - 7.1-12.1 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.3-12.8 H ALA 117 - HB3 LEU 362 far 0 97 0 - 7.3-72.7 H HIS 51 - HB3 LEU 62 far 0 73 0 - 8.6-12.3 H ALA 63 - HB3 LEU 362 far 0 81 0 - 9.4-80.2 Violated in 1 structures by 0.01 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 1 out of 9 assignments used, quality = 0.70: H ALA 116 + HB3 LEU 62 OK 70 97 73 100 3.9-26.3 978/3.1=61, 2.9/8139=60...(18) H GLN 59 - HB3 LEU 62 poor 15 68 23 - 4.0-9.4 H ALA 116 - HB3 LEU 362 far 7 97 8 - 5.4-75.2 H GLN 59 - HB3 LEU 362 far 0 68 0 - 6.1-76.8 H LEU 89 - HB3 LEU 62 far 0 99 0 - 6.4-10.3 H LEU 68 - HB3 LEU 62 far 0 100 0 - 7.3-9.8 H SER 79 - HB3 LEU 62 far 0 71 0 - 7.8-18.9 H LEU 89 - HB3 LEU 362 far 0 99 0 - 8.0-75.7 H GLN 101 - HB3 LEU 62 far 0 85 0 - 9.2-16.7 Violated in 19 structures by 2.51 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.9-5.1 147/2.1=96, 186/884=77...(22) HE22 GLN 59 + HG LEU 62 OK 39 93 43 99 4.9-8.6 857/2.1=80, ~852=64...(8) HE22 GLN 59 - HG LEU 362 far 5 93 5 - 5.0-76.5 H LEU 96 - HG LEU 62 far 2 99 3 - 6.4-11.9 QD PHE 92 - HG LEU 362 far 0 97 0 - 8.6-60.1 HE22 GLN 107 - HG LEU 62 far 0 63 0 - 9.0-20.4 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 2 out of 10 assignments used, quality = 0.85: H ALA 63 + HG LEU 62 OK 81 81 100 100 3.3-5.4 176/884=79, 2296/3.0=77...(9) H ALA 117 + HG LEU 62 OK 21 97 25 87 4.9-22.7 1299/2.1=70, 533/982=23...(6) H HIS 51 - HG LEU 362 far 2 73 3 - 6.3-76.4 H ALA 117 - HG LEU 362 far 0 97 0 - 6.5-74.5 H GLU 90 - HG LEU 62 far 0 100 0 - 7.7-11.0 H HIS 51 - HG LEU 62 far 0 73 0 - 7.7-12.7 H GLY 94 - HG LEU 62 far 0 68 0 - 7.8-11.1 H GLU 90 - HG LEU 362 far 0 100 0 - 7.9-73.6 H GLY 94 - HG LEU 362 far 0 68 0 - 8.2-76.1 H ALA 63 - HG LEU 362 far 0 81 0 - 9.5-79.9 Violated in 7 structures by 0.08 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 1.6-4.5 884=85, 888/2.1=59...(18) H GLN 64 - HG LEU 62 far 7 97 8 - 4.6-7.5 H LEU 93 - HG LEU 62 far 0 100 0 - 5.7-9.0 HE1 HIS 51 - HG LEU 362 far 0 85 0 - 6.7-79.6 H LEU 93 - HG LEU 362 far 0 100 0 - 9.5-77.0 H LEU 62 - HG LEU 362 far 0 85 0 - 9.6-81.2 Violated in 10 structures by 0.18 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 12 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.8-5.3 147/2.1=88, 2.2/8307=81...(24) HE22 GLN 59 + QD1 LEU 62 OK 95 100 95 100 3.4-7.4 857=80, 856/8301=71...(14) HZ PHE 92 + QD1 LEU 62 OK 73 73 100 100 2.2-4.6 2.2/8307=81, ~166=55...(14) HE22 GLN 59 - QD1 LEU 362 far 5 100 5 - 3.8-47.9 QD PHE 92 - QD1 LEU 362 far 2 100 3 - 5.6-31.9 HE22 GLN 107 - QD1 LEU 62 far 2 90 3 - 5.9-16.3 H LEU 96 - QD1 LEU 62 far 0 85 0 - 6.0-9.8 H PHE 50 - QD1 LEU 362 far 0 81 0 - 7.1-42.0 HZ PHE 92 - QD1 LEU 362 far 0 73 0 - 7.5-50.0 H LEU 96 - QD1 LEU 362 far 0 85 0 - 8.2-47.7 HE22 GLN 107 - QD1 LEU 362 far 0 90 0 - 8.8-44.7 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.5-11.8 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 6 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 2.0-4.5 166/2.1=78, 1657/1619=77...(22) QD PHE 50 - QD1 LEU 62 far 5 100 5 - 5.2-8.0 QD PHE 50 - QD1 LEU 362 far 2 100 3 - 4.7-28.9 HD2 HIS 51 - QD1 LEU 362 far 2 99 3 - 4.1-45.4 QE PHE 92 - QD1 LEU 362 far 2 83 3 - 6.0-33.6 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 9.0-12.6 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 8 assignments used, quality = 0.96: H ALA 117 + QD1 LEU 62 OK 87 100 88 100 3.9-18.4 1294/1619=86, 1299=73...(12) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 3.0-4.7 2296/3.1=67, 905=64...(13) H ALA 117 - QD1 LEU 362 far 15 100 15 - 4.3-46.2 H GLU 90 - QD1 LEU 362 far 2 99 3 - 6.0-43.0 H GLY 94 - QD1 LEU 362 far 0 83 0 - 6.7-45.1 H GLY 94 - QD1 LEU 62 far 0 83 0 - 6.8-10.4 H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.5-9.8 H ALA 63 - QD1 LEU 362 far 0 65 0 - 9.4-48.3 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 7 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.6-3.9 889=93, 884/2.1=88...(21) H GLN 64 - QD1 LEU 62 far 15 100 15 - 4.8-6.7 H LEU 93 - QD1 LEU 62 far 12 100 13 - 4.6-8.7 HE1 HIS 51 - QD1 LEU 362 far 0 71 0 - 5.7-48.0 H LEU 93 - QD1 LEU 362 far 0 100 0 - 6.3-45.9 H LEU 62 - QD1 LEU 362 far 0 95 0 - 8.2-49.3 H GLN 64 - QD1 LEU 362 far 0 100 0 - 8.8-46.8 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.94: H ALA 116 + QD1 LEU 62 OK 83 97 85 100 1.8-19.7 2.9/1619=81, 978=80...(28) H GLN 59 + QD1 LEU 62 OK 65 68 95 100 3.0-7.6 2.9/2196=65, 840/1619=41...(22) H ALA 116 - QD1 LEU 362 far 15 97 15 - 2.2-48.3 H GLN 59 - QD1 LEU 362 far 3 68 5 - 4.8-49.7 H LEU 89 - QD1 LEU 62 far 0 99 0 - 6.4-7.9 H LEU 89 - QD1 LEU 362 far 0 99 0 - 6.7-44.7 H GLN 101 - QD1 LEU 62 far 0 85 0 - 7.2-13.0 H LEU 68 - QD1 LEU 62 far 0 100 0 - 7.2-10.3 H GLN 101 - QD1 LEU 362 far 0 85 0 - 9.1-50.1 H SER 79 - QD1 LEU 62 far 0 71 0 - 9.2-16.9 Violated in 1 structures by 0.01 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 2 out of 3 assignments used, quality = 0.91: H LEU 65 + QD1 LEU 62 OK 79 85 95 98 4.6-7.1 2315/2.1=91, 202/905=51...(4) H ARG 66 + QD1 LEU 62 OK 58 63 93 99 3.5-7.2 3.3/8302=92...(10) H LEU 65 - QD1 LEU 362 far 0 85 0 - 9.5-45.6 Violated in 10 structures by 0.15 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.74: H GLU 113 + QD1 LEU 62 OK 74 87 85 100 2.8-22.7 1274=87, 2.9/3837=81...(23) H GLU 113 - QD1 LEU 362 far 13 87 15 - 3.6-47.9 H VAL 88 - QD1 LEU 62 far 5 95 5 - 6.0-8.5 H GLY 110 - QD1 LEU 62 far 2 63 3 - 1.9-23.3 H GLY 110 - QD1 LEU 362 far 0 63 0 - 7.3-47.7 H VAL 88 - QD1 LEU 362 far 0 95 0 - 9.1-44.0 Violated in 4 structures by 1.38 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 11 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.6-3.2 147=100, 2.2/166=66...(33) HZ PHE 92 + QD2 LEU 62 OK 68 73 93 100 2.7-5.3 2.2/166=66, 3.8/147=47...(19) HE22 GLN 59 - QD2 LEU 62 far 5 100 5 - 4.9-7.6 HE22 GLN 59 - QD2 LEU 362 far 2 100 3 - 3.0-45.7 H LEU 96 - QD2 LEU 62 far 2 85 3 - 5.1-8.1 HE22 GLN 107 - QD2 LEU 62 far 0 90 0 - 6.2-16.3 H PHE 50 - QD2 LEU 362 far 0 81 0 - 7.1-44.5 H PHE 50 - QD2 LEU 62 far 0 81 0 - 7.4-9.8 QD PHE 92 - QD2 LEU 362 far 0 100 0 - 8.0-34.1 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 8.9-47.9 HE22 GLN 107 - QD2 LEU 362 far 0 90 0 - 9.9-42.5 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.96: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 2.1-4.0 166=93, 2.2/147=82...(31) QD PHE 50 + QD2 LEU 62 OK 37 97 40 96 4.7-6.5 281/2374=63, 284/2361=59...(5) HD2 HIS 51 - QD2 LEU 362 far 2 100 3 - 4.0-47.8 QD PHE 50 - QD2 LEU 362 far 2 97 3 - 5.7-31.1 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 8.0-12.3 QE PHE 92 - QD2 LEU 362 far 0 93 0 - 8.1-32.5 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 9 assignments used, quality = 0.97: QE PHE 47 + QD2 LEU 62 OK 95 100 95 100 4.3-13.6 319/2374=84...(13) H GLU 67 + QD2 LEU 62 OK 44 78 60 93 5.2-8.2 4.6/948=35, 4.0/8209=34...(11) QE PHE 47 - QD2 LEU 362 far 5 100 5 - 5.9-28.7 H ILE 100 - QD2 LEU 62 far 0 100 0 - 7.7-13.3 H ILE 100 - QD2 LEU 362 far 0 100 0 - 7.7-46.4 H ARG 103 - QD2 LEU 62 far 0 98 0 - 8.8-13.8 H ARG 103 - QD2 LEU 362 far 0 98 0 - 9.1-45.3 H TRP 72 - QD2 LEU 62 far 0 83 0 - 9.2-12.9 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 9.5-11.8 Violated in 8 structures by 0.21 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 2 out of 10 assignments used, quality = 0.86: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 3.8-4.9 904=76, 3.6/147=68...(15) H ALA 117 + QD2 LEU 62 OK 26 97 28 99 4.4-17.6 1294/1618=74...(11) H GLU 90 - QD2 LEU 62 far 7 100 8 - 5.3-7.4 H HIS 51 - QD2 LEU 362 far 2 73 3 - 4.8-47.8 H GLY 94 - QD2 LEU 62 far 2 68 3 - 5.5-8.0 H ALA 117 - QD2 LEU 362 far 0 97 0 - 6.5-44.0 H HIS 51 - QD2 LEU 62 far 0 73 0 - 7.1-9.5 H GLU 90 - QD2 LEU 362 far 0 100 0 - 8.2-45.5 H GLY 94 - QD2 LEU 362 far 0 68 0 - 8.7-47.6 H ALA 63 - QD2 LEU 362 far 0 81 0 - 9.2-50.7 Violated in 10 structures by 0.11 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 3 out of 6 assignments used, quality = 0.93: H GLN 91 + QD2 LEU 62 OK 69 99 70 100 4.4-6.9 1159/8196=84...(10) H ALA 115 + QD2 LEU 62 OK 68 81 85 100 3.5-20.8 2.9/1678=81, 1288/2.1=68...(14) H VAL 119 + QD2 LEU 62 OK 27 76 38 95 5.3-16.2 4.0/3950=71...(6) H ALA 115 - QD2 LEU 362 far 12 81 15 - 5.2-46.1 H VAL 119 - QD2 LEU 362 far 0 76 0 - 6.7-43.2 H GLN 91 - QD2 LEU 362 far 0 99 0 - 9.2-45.4 Violated in 4 structures by 0.13 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 2 out of 8 assignments used, quality = 0.92: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 1.7-4.4 888=85, 884/2.1=70...(29) H LEU 93 + QD2 LEU 62 OK 45 100 48 95 3.4-6.2 1173=42, 4.3/147=40...(12) H GLN 64 - QD2 LEU 62 far 15 97 15 - 4.4-6.4 HE1 HIS 51 - QD2 LEU 362 far 2 85 3 - 3.8-50.5 H GLN 64 - QD2 LEU 362 far 0 97 0 - 8.6-49.2 H LEU 93 - QD2 LEU 362 far 0 100 0 - 8.8-48.3 H LEU 62 - QD2 LEU 362 far 0 85 0 - 9.3-50.6 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 9.6-12.5 Violated in 6 structures by 0.07 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 3 out of 10 assignments used, quality = 0.98: H ALA 116 + QD2 LEU 62 OK 85 97 88 100 2.1-19.1 2.9/8208=79, 978/2.1=69...(26) H LEU 89 + QD2 LEU 62 OK 81 99 83 100 4.3-6.0 4.1/8196=66, 3.0/3177=57...(14) H GLN 59 + QD2 LEU 62 OK 37 68 55 100 4.7-6.5 2.9/2195=56, ~2196=42...(19) H ALA 116 - QD2 LEU 362 far 12 97 13 - 4.3-46.1 H GLN 59 - QD2 LEU 362 far 0 68 0 - 6.0-47.5 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.3-9.1 H GLN 101 - QD2 LEU 62 far 0 85 0 - 6.4-11.8 H SER 79 - QD2 LEU 62 far 0 71 0 - 8.5-15.4 H LEU 89 - QD2 LEU 362 far 0 99 0 - 8.9-47.1 H GLN 101 - QD2 LEU 362 far 0 85 0 - 9.7-48.0 Violated in 3 structures by 0.09 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 4.2-5.8 938=70, 2400/2361=64...(13) H LEU 65 - QD2 LEU 362 far 0 95 0 - 9.6-48.0 Violated in 12 structures by 0.28 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.95: H GLU 113 + QD2 LEU 62 OK 81 96 85 100 2.6-22.6 1275=87, 3.7/8210=75...(24) H VAL 88 + QD2 LEU 62 OK 76 85 90 99 4.2-6.6 4.0/8196=77, 4.0/3148=44...(17) H GLU 113 - QD2 LEU 362 far 14 96 15 - 3.7-49.1 H GLY 110 - QD2 LEU 62 far 2 78 3 - 4.6-23.1 H GLY 110 - QD2 LEU 362 far 0 78 0 - 7.5-45.5 Violated in 3 structures by 0.22 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 2.1-5.2 1172=82, 2401/2361=61...(20) H PHE 92 - QD2 LEU 362 far 0 98 0 - 9.8-47.2 Violated in 7 structures by 0.08 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 9 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H HIS 51 - HA ALA 363 far 0 99 0 - 6.3-78.1 H ALA 117 - HA ALA 63 far 0 65 0 - 8.1-27.7 H GLU 90 - HA ALA 363 far 0 93 0 - 8.1-75.1 H ALA 63 - HA ALA 363 far 0 100 0 - 8.3-80.0 H THR 56 - HA ALA 363 far 0 89 0 - 8.4-80.9 H ALA 117 - HA ALA 363 far 0 65 0 - 9.2-71.7 H HIS 51 - HA ALA 63 far 0 99 0 - 9.2-12.9 H THR 56 - HA ALA 63 far 0 89 0 - 9.6-12.9 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 = 0.93: H ARG 66 + HA ALA 63 OK 93 98 98 97 3.4-5.1 213=62, 208/3.6=39...(9) Violated in 11 structures by 0.16 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 2 out of 5 assignments used, quality = 0.95: H LEU 62 + HA ALA 63 OK 79 95 90 93 4.9-5.5 876=69, 176/3.0=69...(5) H GLN 64 + HA ALA 63 OK 78 78 100 100 3.3-3.6 3.6=100 H GLN 64 - HA ALA 363 far 0 78 0 - 7.0-80.0 H LEU 93 - HA ALA 63 far 0 65 0 - 9.0-13.6 H LEU 62 - HA ALA 363 far 0 95 0 - 9.3-79.7 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 9 assignments used, quality = 0.87: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.7-4.3 2326=66, 907/911=50...(11) HB3 ASP 120 + QB ALA 117 OK 23 36 65 98 3.8-6.9 3899/2.1=74, ~1492=50...(7) HG2 GLN 64 - QB ALA 363 far 2 85 3 - 3.8-50.6 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 5.8-49.4 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 7.9-20.3 HA ARG 44 - QB ALA 363 far 0 96 0 - 8.6-40.3 HD3 ARG 78 - QB ALA 63 far 0 65 0 - 8.8-18.8 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 9.5-43.1 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 9.7-23.5 Violated in 5 structures by 0.04 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 19 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-3.0 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 far 8 83 10 - 3.2-12.0 HG2 GLN 64 - QB GLU 67 far 7 68 10 - 4.3-7.4 HG2 GLN 71 - QB GLU 67 far 7 53 13 - 1.8-7.5 HG2 GLN 64 - HB2 GLU 60 far 4 56 8 - 4.5-8.5 HA ARG 44 - QB GLN 71 far 0 87 0 - 5.2-10.0 QB PRO 40 - QB GLN 371 far 0 83 0 - 6.2-34.6 QB PRO 40 - QB GLU 67 far 0 61 0 - 6.4-11.7 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 6.6-21.8 HA ARG 44 - QB GLU 67 far 0 64 0 - 7.6-12.3 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.0-12.1 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 8.2-77.0 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 8.6-60.8 HA ARG 44 - QB GLN 371 far 0 87 0 - 8.6-54.7 QB PRO 40 - HB3 GLN 64 far 0 96 0 - 8.7-16.5 HG2 GLN 64 - HB2 GLU 360 far 0 56 0 - 9.4-79.2 HA ARG 44 - HB3 GLN 364 far 0 98 0 - 9.9-73.3 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 67 - HB2 GLN 64 far 13 76 18 - 3.5-6.9 HB2 LEU 68 - HB2 GLN 64 far 9 87 10 - 3.8-7.9 QG GLU 53 - HB2 GLN 364 far 2 99 3 - 3.8-62.3 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.6-10.1 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 5.7-12.1 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 7.2-58.9 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 8.1-30.4 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 8.2-75.6 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.3-11.9 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 8.5-59.6 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.3-14.8 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 9.9-73.7 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 44 - HG3 GLN 364 far 0 100 0 - 7.2-73.7 QB PRO 40 - HG3 GLN 64 far 0 99 0 - 8.9-17.6 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.3-12.5 HG2 GLN 64 - HG3 GLN 364 far 0 100 0 - 9.6-83.2 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.91: QB ALA 63 + HG2 GLN 64 OK 91 92 100 100 2.7-4.3 911/907=69, 2321=61...(11) QG ARG 66 - HG2 GLN 64 poor 16 65 25 - 4.6-8.8 QB ALA 63 - HG2 GLN 364 far 2 92 3 - 3.8-50.6 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 5.7-60.9 Violated in 6 structures by 0.02 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 - HG2 GLN 64 far 0 89 0 - 7.9-13.3 QD2 LEU 87 - HG2 GLN 364 far 0 89 0 - 9.3-46.4 Violated in 20 structures by 6.18 A. 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 - 7.3-11.8 Violated in 20 structures by 5.40 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 7 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 2.3-5.3 2349/1.8=92, 2330/3.0=70...(9) HB THR 56 - HG2 GLN 64 far 10 99 10 - 5.3-8.6 HB THR 56 - HG2 GLN 364 far 0 99 0 - 6.3-82.7 HA ALA 55 - HG2 GLN 364 far 0 85 0 - 6.8-79.8 HA ALA 55 - HG2 GLN 64 far 0 85 0 - 7.9-13.4 HA3 GLY 110 - HG2 GLN 64 far 0 87 0 - 8.2-35.8 HA ALA 61 - HG2 GLN 364 far 0 87 0 - 8.5-82.6 Violated in 7 structures by 0.13 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 7 assignments used, quality = 0.73: HA ALA 61 + HB2 GLN 64 OK 73 95 78 99 3.2-6.2 2349/2334=71...(9) HB THR 56 - HB2 GLN 64 far 0 95 0 - 6.0-9.6 HB THR 56 - HB2 GLN 364 far 0 95 0 - 7.0-80.4 HA ALA 55 - HB2 GLN 364 far 0 73 0 - 7.8-77.5 HA ALA 55 - HB2 GLN 64 far 0 73 0 - 9.0-15.5 HA ALA 61 - HB2 GLN 364 far 0 95 0 - 9.2-80.3 HA3 GLY 110 - HB2 GLN 64 far 0 76 0 - 9.8-36.3 Violated in 19 structures by 1.08 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 26 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 + QB GLU 67 OK 49 68 93 78 2.1-5.1 2453/2.5=32, 1340=31...(8) HA ALA 63 - QB GLU 67 poor 10 49 48 44 3.5-6.5 214/3.3=16, ~2456=8...(8) HA PHE 50 - HB3 GLN 64 far 2 83 3 - 3.2-9.5 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 5.6-10.1 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.7-6.6 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 5.8-34.8 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 5.8-9.4 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.8-8.8 HA ARG 74 - QB GLU 67 far 0 62 0 - 6.5-10.4 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 6.7-9.9 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 6.8-79.3 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.0-8.1 HD2 PRO 112 - QB GLN 71 far 0 83 0 - 7.2-37.6 HA PHE 50 - QB GLU 67 far 0 49 0 - 7.6-11.9 HA ALA 102 - HB2 GLU 360 far 0 51 0 - 7.8-80.8 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 7.9-79.1 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.0-11.0 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 8.3-14.3 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 8.7-75.2 HA TYR 52 - HB2 GLU 360 far 0 40 0 - 8.8-80.9 HA PHE 50 - QB GLN 71 far 0 70 0 - 9.1-13.5 HA ALA 63 - QB GLU 367 far 0 49 0 - 9.6-57.0 HD2 PRO 112 - HB3 GLN 64 far 0 96 0 - 9.6-32.6 HA ALA 63 - QB GLN 71 far 0 70 0 - 9.7-13.2 HA TYR 52 - QB GLU 67 far 0 49 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 3 out of 20 assignments used, quality = 0.82: HA ALA 61 + HB3 GLN 64 OK 60 95 65 98 2.9-6.0 2330/1.8=65...(9) HB THR 56 + HB2 GLU 60 OK 38 49 78 100 2.1-6.5 2104/3.0=48, 2105/3.0=46...(21) HA ALA 61 + HB2 GLU 60 OK 28 49 63 91 3.8-5.6 ~2252=38, 3.0/891=35...(9) HB THR 56 - HB3 GLN 64 far 2 95 3 - 5.2-9.5 HB THR 56 - HB2 GLU 360 far 1 49 3 - 3.8-85.0 HA ALA 55 - HB2 GLU 360 far 1 34 3 - 3.9-86.4 HA ALA 55 - HB2 GLU 60 far 1 34 3 - 5.2-9.0 HB2 SER 111 - QB GLU 67 far 0 66 0 - 5.8-36.0 HA ALA 61 - HB2 GLU 360 far 0 49 0 - 6.3-81.4 HA ALA 55 - HB3 GLN 364 far 0 73 0 - 6.6-78.9 HB2 SER 111 - QB GLN 71 far 0 89 0 - 6.9-38.5 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.1-10.2 HB THR 56 - HB3 GLN 364 far 0 95 0 - 7.2-81.8 HA3 GLY 110 - QB GLU 67 far 0 44 0 - 8.6-36.5 HA ALA 55 - HB3 GLN 64 far 0 73 0 - 8.7-14.8 HA3 GLY 110 - HB2 GLU 60 far 0 36 0 - 8.8-32.2 HB THR 56 - QB GLU 67 far 0 60 0 - 9.4-13.8 HB THR 56 - QB GLU 367 far 0 60 0 - 9.5-59.0 HA3 GLY 110 - QB GLN 71 far 0 63 0 - 9.6-39.2 HA ARG 123 - HB2 GLU 60 far 0 36 0 - 9.9-24.2 Violated in 10 structures by 0.16 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 6.1-57.9 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 6.5-30.3 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 6.9-77.9 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 8.4-12.4 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 8.7-12.6 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 9.6-83.2 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 9.7-74.7 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 5 assignments used, quality = 0.99: HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.2-2.9 3.0=76, 1.8/2335=65...(10) QG GLU 54 - HG3 GLN 364 far 0 85 0 - 4.4-59.0 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 4.5-8.7 QG GLU 54 - HG3 GLN 64 far 0 85 0 - 8.4-13.6 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 9.8-14.1 Violated in 4 structures by 0.05 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 9 assignments used, quality = 0.98: HB3 GLN 64 + HG3 GLN 64 OK 98 100 100 99 2.2-3.0 3.0=75, 1.8/2334=64...(13) QG GLU 53 - HG3 GLN 364 far 2 99 3 - 3.4-63.3 QG GLU 53 - HG3 GLN 64 far 2 99 3 - 3.9-11.1 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 4.2-9.9 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.4-8.7 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.6-8.1 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 8.3-58.5 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 8.4-62.1 HB2 GLU 60 - HG3 GLN 364 far 0 85 0 - 9.7-78.0 Violated in 14 structures by 0.13 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-4.1 3.5=100 H PHE 50 - HG2 GLN 64 far 2 85 3 - 5.1-11.2 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 8.2-14.0 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 8.7-84.5 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-4.1 3.5=100 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.6-83.7 H PHE 47 - HG2 GLN 64 far 0 99 0 - 8.9-15.2 H PHE 47 - HG2 GLN 364 far 0 99 0 - 9.0-73.7 Violated in 5 structures by 0.05 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 9 89 10 - 5.7-14.2 QE PHE 47 - HG2 GLN 364 far 0 89 0 - 7.7-58.9 Violated in 20 structures by 3.03 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 2 out of 7 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.3-3.6 907=100, 908/1.8=70...(15) H LEU 62 + HG2 GLN 64 OK 28 95 35 84 4.1-7.3 3.6/2329=32, 176/895=29...(8) HE1 HIS 51 - HG2 GLN 64 far 2 71 3 - 4.2-13.6 H LEU 45 - HG2 GLN 364 far 0 78 0 - 7.5-70.2 H GLN 64 - HG2 GLN 364 far 0 100 0 - 7.7-83.0 H LEU 62 - HG2 GLN 364 far 0 95 0 - 8.0-79.6 HE1 HIS 51 - HG2 GLN 364 far 0 71 0 - 9.9-85.0 Violated in 1 structures by 0.01 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 1.8-4.9 939=90, 2352/1.8=84...(12) HE ARG 44 - HG2 GLN 364 far 2 99 3 - 5.7-70.2 H LEU 65 - HG2 GLN 364 far 0 100 0 - 9.5-82.9 Violated in 6 structures by 0.06 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 11 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 90 91 100 99 2.3-3.7 3.9=76, 225/275=55...(7) H TRP 72 - QB GLU 67 far 2 68 3 - 5.1-8.5 QE PHE 47 - QB GLU 67 far 0 46 0 - 5.4-15.0 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 5.8-12.5 QE PHE 47 - HB3 GLN 364 far 0 78 0 - 5.9-59.9 QE PHE 47 - QB GLN 71 far 0 65 0 - 5.9-13.1 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 6.4-54.1 QE PHE 47 - QB GLN 371 far 0 65 0 - 6.4-36.0 QE PHE 47 - QB GLU 367 far 0 46 0 - 6.5-41.1 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 7.7-10.2 QE PHE 47 - HB2 GLU 60 far 0 37 0 - 9.9-15.8 Violated in 5 structures by 0.03 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HB2 GLN 64 poor 18 78 23 - 4.6-12.1 QE PHE 47 - HB2 GLN 364 far 4 78 5 - 5.6-60.7 Violated in 20 structures by 2.44 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.5-3.7 909=100, 910/1.8=83...(14) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.4-7.9 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 6.0-15.7 H LEU 45 - HB2 GLN 364 far 0 78 0 - 7.1-72.1 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.1-14.7 HE1 HIS 51 - HB2 GLN 364 far 0 71 0 - 9.3-82.6 H LEU 45 - HB2 GLN 64 far 0 78 0 - 9.6-16.1 Violated in 2 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.0-4.3 931=97, 2348/1.8=73...(6) HE ARG 44 - HB2 GLN 364 far 0 100 0 - 6.1-72.1 HE ARG 44 - HB2 GLN 64 far 0 100 0 - 9.9-19.1 Violated in 1 structures by 0.01 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 13 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 - HA TYR 52 far 6 62 10 - 4.8-7.6 H LEU 62 - HA TYR 352 far 2 62 3 - 3.3-81.3 HE1 HIS 51 - HA TYR 52 far 1 43 3 - 4.9-9.1 H GLN 64 - HA TYR 52 far 0 70 0 - 6.6-9.5 H LEU 62 - HA GLN 64 far 0 95 0 - 6.7-7.5 H LEU 93 - HA TYR 52 far 0 71 0 - 7.1-10.4 H GLN 64 - HA TYR 352 far 0 70 0 - 7.5-82.8 HE1 HIS 51 - HA GLN 64 far 0 71 0 - 7.8-16.1 H LEU 93 - HA TYR 352 far 0 71 0 - 8.5-81.8 HE1 HIS 51 - HA TYR 352 far 0 43 0 - 8.6-84.6 HE1 HIS 51 - HA GLN 364 far 0 71 0 - 8.7-82.3 H LEU 45 - HA GLN 364 far 0 78 0 - 8.8-70.3 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.3-3.6 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 6.0-9.9 HE ARG 44 - HA GLN 364 far 0 99 0 - 6.5-70.3 H LEU 65 - HA TYR 352 far 0 70 0 - 8.6-81.4 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 22 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-3.6 910=100, 909/1.8=83...(18) H GLN 64 + QB GLU 67 OK 24 67 55 65 4.2-6.5 ~2453=22, 3.0/1340=21...(9) H LEU 62 - HB2 GLU 60 poor 10 49 20 - 4.0-6.3 H GLN 64 - HB2 GLU 60 far 3 56 5 - 4.7-7.3 HE1 HIS 51 - HB2 GLU 360 far 1 33 3 - 4.5-80.8 H LEU 93 - HB2 GLU 360 far 0 56 0 - 5.4-77.5 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.5-7.8 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 6.0-15.1 H LEU 45 - QB GLN 71 far 0 65 0 - 6.4-12.5 H LEU 62 - QB GLU 67 far 0 60 0 - 7.3-9.5 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 7.9-17.3 H LEU 62 - HB2 GLU 360 far 0 49 0 - 7.9-81.8 H LEU 93 - HB2 GLU 60 far 0 56 0 - 7.9-16.1 H LEU 45 - QB GLN 371 far 0 65 0 - 8.0-56.5 H LEU 45 - HB3 GLN 364 far 0 78 0 - 8.0-71.3 HE1 HIS 51 - QB GLU 367 far 0 41 0 - 8.1-61.0 H GLN 64 - HB2 GLU 360 far 0 56 0 - 8.3-79.0 H LEU 62 - HB3 GLN 364 far 0 95 0 - 8.8-78.7 H LEU 45 - QB GLU 67 far 0 46 0 - 9.4-13.7 H GLN 64 - HB3 GLN 364 far 0 100 0 - 9.4-82.1 H LEU 93 - HB3 GLN 64 far 0 100 0 - 9.8-14.9 HE1 HIS 51 - QB GLU 67 far 0 41 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 2 out of 8 assignments used, quality = 0.99: H LEU 65 + HB3 GLN 64 OK 99 100 100 99 2.2-4.1 931/1.8=72, 932=67...(11) H LEU 65 + QB GLU 67 OK 20 67 50 61 4.3-6.5 2478/2.5=28, 3.6/1340=18...(8) HE ARG 44 - QB GLN 71 far 0 91 0 - 6.3-11.4 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.3-9.1 HE ARG 44 - QB GLU 367 far 0 68 0 - 7.2-51.0 HE ARG 44 - HB3 GLN 364 far 0 100 0 - 7.5-71.3 H LEU 65 - QB GLN 71 far 0 90 0 - 9.1-11.9 HE ARG 44 - QB GLU 67 far 0 68 0 - 9.2-15.4 Violated in 9 structures by 0.11 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.81: HA ALA 61 + HG3 GLN 64 OK 81 95 90 95 1.8-5.5 2329/1.8=55...(8) HB THR 56 - HG3 GLN 364 far 2 95 3 - 5.2-81.5 HB THR 56 - HG3 GLN 64 far 0 95 0 - 5.4-8.8 HA ALA 55 - HG3 GLN 64 far 0 73 0 - 7.0-14.2 HA ALA 55 - HG3 GLN 364 far 0 73 0 - 7.7-78.6 HA ALA 61 - HG3 GLN 364 far 0 95 0 - 7.8-81.4 HA3 GLY 110 - HG3 GLN 64 far 0 76 0 - 9.3-35.0 Violated in 13 structures by 0.51 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.6-4.1 908=100, 907/1.8=77...(13) H LEU 62 - HG3 GLN 64 far 15 99 15 - 4.4-8.0 H LEU 45 - HG3 GLN 364 far 0 90 0 - 5.9-71.7 H GLN 64 - HG3 GLN 364 far 0 100 0 - 8.5-81.7 H LEU 45 - HG3 GLN 64 far 0 90 0 - 8.9-17.8 H LEU 62 - HG3 GLN 364 far 0 99 0 - 9.3-78.3 H LEU 93 - HG3 GLN 64 far 0 99 0 - 9.6-15.1 Violated in 6 structures by 0.07 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 1.8-5.3 931/2334=75, 939/1.8=72...(7) HE ARG 44 - HG3 GLN 364 far 3 100 3 - 5.0-71.7 Violated in 7 structures by 0.28 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.1-4.1 3.5=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 6.4-11.4 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 8.4-83.3 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 8.8-13.3 H PHE 50 - HG3 GLN 364 far 0 85 0 - 9.7-80.0 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 3 assignments used, quality = 0.00: QE PHE 47 - HG3 GLN 64 far 9 63 15 - 5.0-12.9 QE PHE 47 - HG3 GLN 364 far 0 63 0 - 7.6-60.3 HZ2 TRP 72 - HG3 GLN 364 far 0 73 0 - 10.0-74.9 Violated in 20 structures by 3.12 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 3 out of 12 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 100 3.7-5.7 3.0/943=71, 3.6/954=47...(22) HA LEU 62 + HB3 LEU 65 OK 95 97 100 99 2.1-4.7 203/933=43, 2356/1.8=40...(16) HD3 PRO 112 + HB3 LEU 65 OK 22 93 25 96 4.7-32.7 2.3/3787=68, 2.3/3779=37...(14) HA LEU 84 - HB3 LEU 65 far 8 60 13 - 5.1-10.1 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 6.2-77.0 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 6.4-27.7 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 7.8-12.1 HA2 GLY 110 - HB3 LEU 65 far 0 65 0 - 7.9-34.1 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 8.1-17.1 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 8.1-74.7 HD2 PRO 97 - HB3 LEU 65 far 0 68 0 - 8.9-15.0 HD3 PRO 58 - HB3 LEU 365 far 0 76 0 - 9.9-73.6 Violated in 1 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 10 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 98 100 100 99 1.6-5.4 147/2366=44, 203/930=42...(16) HA ARG 66 + HB2 LEU 65 OK 86 89 100 97 4.0-5.5 ~943=46, 2355/1.8=33...(17) HD3 PRO 112 - HB2 LEU 65 far 8 76 10 - 4.9-32.0 HA LEU 84 - HB2 LEU 65 far 6 83 8 - 5.5-9.9 HA GLU 113 - HB2 LEU 65 far 2 92 3 - 5.4-27.6 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 6.6-77.7 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 6.6-12.6 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 6.9-75.4 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 7.9-12.6 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 8.6-18.1 Violated in 3 structures by 0.03 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.5-9.1 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.6-8.8 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.0-10.7 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 8.9-49.5 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 9.3-48.3 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 18 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HB2 GLU 53 - QD1 LEU 365 far 2 63 3 - 2.6-52.2 HB2 GLU 53 - QD1 LEU 65 far 2 63 3 - 4.3-11.6 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.8-7.8 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 5.8-10.3 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 5.9-21.9 QB ARG 46 - QD1 LEU 365 far 0 81 0 - 6.5-26.7 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 7.0-14.3 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 7.2-45.4 HB3 GLU 125 - QD1 LEU 365 far 0 97 0 - 7.3-36.3 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 7.5-11.2 QB ARG 123 - QD1 LEU 365 far 0 63 0 - 8.8-22.9 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 8.8-19.0 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.0-14.7 HG LEU 122 - QD1 LEU 365 far 0 97 0 - 9.0-38.7 HB VAL 104 - QD1 LEU 365 far 0 83 0 - 9.3-44.6 HG LEU 118 - QD1 LEU 365 far 0 97 0 - 9.3-40.4 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 10.0-50.1 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 10 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.9-4.1 2.5/281=77, 2014=70...(15) HB2 PHE 47 + QD2 LEU 65 OK 61 89 70 98 2.2-8.1 2.4/2404=70, 3.0/2379=47...(10) HB2 PHE 47 - QD2 LEU 365 far 4 89 5 - 4.1-46.1 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 5.5-10.2 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 5.5-10.6 HD2 ARG 108 - QD2 LEU 65 far 0 92 0 - 6.1-26.3 HB2 PHE 50 - QD2 LEU 365 far 0 100 0 - 7.0-49.9 QD ARG 46 - QD2 LEU 365 far 0 100 0 - 7.1-26.2 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 7.9-11.8 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 9.7-11.6 Violated in 1 structures by 0.01 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.89: HB3 PHE 92 + QD2 LEU 65 OK 72 76 95 100 1.8-6.1 2.5/2402=69, 3.0/3229=58...(19) HB2 PHE 92 + QD2 LEU 65 OK 61 63 98 100 2.5-5.6 2.5/2402=69, 3.0/3229=58...(18) HD2 ARG 66 - QD2 LEU 65 far 7 92 8 - 3.4-8.2 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 5.7-8.3 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 7.9-46.3 Violated in 2 structures by 0.04 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-2.8 2261=74, 2374/2.1=68...(36) QD1 LEU 73 - QD1 LEU 65 far 5 95 5 - 4.8-7.8 QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 7.2-23.2 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 5 90 5 - 3.3-7.0 QD2 LEU 87 - QD1 LEU 65 far 2 90 3 - 4.1-7.6 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 5.7-12.7 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 5.9-18.6 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 65 OK 25 92 40 69 1.7-7.8 179/3.0=18, 2373/2.1=15...(14) QD2 LEU 45 - HG LEU 365 far 0 71 0 - 5.9-41.5 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 5.9-8.9 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 6.8-11.6 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 9 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 100 1.4-4.7 2365/1.8=74, 8282/3.1=59...(16) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.1-11.4 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 6.7-13.2 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.5-11.0 QG2 ILE 100 - HB3 LEU 65 far 0 85 0 - 7.7-15.7 QG1 VAL 77 - HB3 LEU 65 far 0 90 0 - 8.4-18.2 QD2 LEU 118 - HB3 LEU 65 far 0 100 0 - 8.9-21.9 QD1 LEU 118 - HB3 LEU 65 far 0 95 0 - 9.6-22.9 Violated in 5 structures by 0.13 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 10 assignments used, quality = 0.86: QG1 VAL 88 + HB2 LEU 65 OK 86 87 100 99 1.6-4.1 2364/1.8=75, 8282/3.1=58...(12) HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 6.6-12.8 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.4-11.0 QG2 ILE 100 - HB2 LEU 65 far 0 71 0 - 7.6-15.5 QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 8.6-48.5 QD2 LEU 118 - HB2 LEU 65 far 0 97 0 - 8.6-21.8 QG1 VAL 77 - HB2 LEU 65 far 0 78 0 - 9.0-17.6 QD1 LEU 118 - HB2 LEU 365 far 0 99 0 - 9.4-40.3 QD1 LEU 118 - HB2 LEU 65 far 0 99 0 - 9.9-22.7 Violated in 2 structures by 0.05 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 2.6-5.0 2374/3.1=84, 8281/3.1=80...(15) QD1 LEU 73 - HB2 LEU 65 far 17 100 18 - 4.8-8.5 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 8.0-15.6 Violated in 3 structures by 0.05 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 2.5-4.8 8281/3.1=81, 2366/1.8=80...(18) QD1 LEU 73 + HB3 LEU 65 OK 40 100 58 70 5.1-9.1 3115/179=27, 948/943=20...(7) HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 9.0-14.6 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 3 out of 21 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.5-2.8 147/2361=50, 2.9/887=45...(27) HA ARG 66 + QD1 LEU 65 OK 38 97 40 98 2.2-6.0 3.4/8283=30...(24) HD3 PRO 112 + QD1 LEU 65 OK 30 89 35 97 3.0-24.5 3.0/3793=48, 3.6/3744=45...(15) HA GLU 113 - QD1 LEU 65 far 7 98 8 - 4.4-20.7 HD3 PRO 112 - QD1 LEU 365 far 2 89 3 - 3.9-47.8 HA LEU 84 - QD1 LEU 65 far 2 68 3 - 4.9-8.3 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.5-45.9 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 5.9-10.6 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 6.2-44.9 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 6.3-8.9 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 6.8-26.0 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 7.1-9.6 HA LYS 80 - QD1 LEU 65 far 0 100 0 - 7.8-15.0 HA VAL 104 - QD1 LEU 65 far 0 99 0 - 8.5-16.4 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 8.6-46.5 HA2 GLY 110 - QD1 LEU 365 far 0 57 0 - 8.9-43.6 HA LEU 62 - QD1 LEU 365 far 0 99 0 - 9.1-49.1 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.2-13.7 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 9.2-50.6 HA LEU 45 - QD1 LEU 365 far 0 68 0 - 9.3-41.4 HA VAL 104 - QD1 LEU 365 far 0 99 0 - 9.8-43.4 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 2 out of 15 assignments used, quality = 0.98: HA LEU 62 + QD2 LEU 65 OK 94 95 100 99 3.0-4.9 147/2374=54, 2368/2.1=45...(19) HA ARG 66 + QD2 LEU 65 OK 70 99 73 98 4.0-5.9 3.0/947=51, ~943=28...(18) HD3 PRO 112 - QD2 LEU 65 far 7 96 8 - 4.9-25.7 HA3 GLY 94 - QD2 LEU 65 far 2 99 3 - 5.0-8.6 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 5.6-10.6 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 6.2-45.7 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 6.8-21.2 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 7.7-42.9 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 7.9-43.9 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.3-11.2 HA2 GLY 110 - QD2 LEU 65 far 0 71 0 - 8.8-26.8 HD2 PRO 126 - QD2 LEU 365 far 0 63 0 - 8.8-33.0 HA LYS 80 - QD2 LEU 65 far 0 100 0 - 9.6-16.2 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 9.6-44.5 HA VAL 104 - QD2 LEU 65 far 0 100 0 - 9.9-17.3 Violated in 2 structures by 0.02 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.1-3.7 2.5/281=76, 2011=70...(14) HB2 CYS 69 + QD2 LEU 65 OK 29 96 53 58 4.1-6.3 2547/303=32, 312/319=27...(4) HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.6-10.8 HB3 PHE 50 - QD2 LEU 365 far 0 100 0 - 8.4-49.7 HD3 ARG 44 - QD2 LEU 365 far 0 100 0 - 8.6-42.3 HB3 ASP 37 - QD2 LEU 65 far 0 68 0 - 9.5-21.2 Violated in 1 structures by 0.02 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 1.9-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 5.1-6.9 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.1-8.5 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 7.1-10.4 HB3 LEU 62 - QD2 LEU 365 far 0 95 0 - 9.5-45.2 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 2 out of 7 assignments used, quality = 0.97: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 + QD2 LEU 65 OK 23 81 38 76 2.1-6.2 2530/2404=23...(11) QD2 LEU 87 - QD2 LEU 65 poor 14 97 28 54 3.3-6.5 2.1/2373=14, 3090/319=9...(12) QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 6.8-13.4 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.4-16.9 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 9.3-24.4 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 2 out of 9 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 OK 21 97 38 58 2.6-5.4 8274/291=10, 179/3.1=9...(15) QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.6-8.7 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 5.6-8.1 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 6.0-18.0 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 6.1-9.3 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 7.9-24.2 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 9.9-23.6 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 5 assignments used, quality = 0.97: QD2 LEU 62 + QD2 LEU 65 OK 97 100 98 100 2.8-5.0 2361/2.1=69, 2375/2.1=49...(23) QD1 LEU 73 - QD2 LEU 65 far 2 99 3 - 5.3-6.8 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.1-11.5 QD2 LEU 62 - QD2 LEU 365 far 0 100 0 - 8.9-21.5 Violated in 15 structures by 0.27 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 3.4-5.3 8281/2.1=82, 2374/2.1=81...(15) QD1 LEU 73 - HG LEU 65 far 7 100 8 - 5.5-8.8 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 8.8-14.1 QD2 LEU 62 - HG LEU 365 far 0 98 0 - 9.9-46.3 Violated in 6 structures by 0.18 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.6-12.0 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.7-12.0 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 8.0-13.1 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 9 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 93 - HG LEU 65 far 2 81 3 - 6.2-10.9 HB2 GLU 53 - HG LEU 365 far 2 78 3 - 3.6-80.7 HB2 GLU 53 - HG LEU 65 far 2 78 3 - 5.6-14.2 QB ARG 46 - HG LEU 365 far 2 65 3 - 5.5-54.0 QB ARG 70 - HG LEU 65 far 0 65 0 - 6.8-10.3 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.3-11.0 HB VAL 104 - HG LEU 65 far 0 93 0 - 8.7-18.9 HB3 GLU 125 - HG LEU 365 far 0 90 0 - 9.8-61.7 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 = 0.93: QD1 LEU 68 + HA LEU 65 OK 93 97 98 98 1.6-3.1 2485=95, 2.1/166=29...(9) Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.88: HA PHE 47 + QD2 LEU 65 OK 88 100 95 92 3.2-9.6 101/2404=69, 5.6/319=43...(6) HA PHE 47 - QD2 LEU 365 far 5 100 5 - 5.7-47.0 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 7.9-11.0 HA3 GLY 57 - QD2 LEU 365 far 0 99 0 - 8.1-43.8 HA PRO 126 - QD2 LEU 365 far 0 99 0 - 9.2-29.9 Violated in 16 structures by 0.72 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 11 assignments used, quality = 1.00: HA ARG 66 + HG LEU 65 OK 99 99 100 100 3.1-6.6 ~947=54, ~943=51...(17) HA LEU 62 + HG LEU 65 OK 94 95 100 100 2.0-4.6 4.0/2375=69, 2368/2.1=57...(15) HD3 PRO 112 - HG LEU 65 far 17 96 18 - 4.5-30.6 HA GLU 113 - HG LEU 65 far 2 100 3 - 6.6-25.8 HD3 PRO 112 - HG LEU 365 far 2 96 3 - 6.6-75.6 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 7.4-11.8 HD2 PRO 97 - HG LEU 65 far 0 73 0 - 7.9-14.0 HA GLU 113 - HG LEU 365 far 0 100 0 - 8.6-73.3 HD3 PRO 58 - HG LEU 65 far 0 81 0 - 9.6-13.1 HA2 GLY 110 - HG LEU 65 far 0 71 0 - 9.7-32.7 HD3 PRO 58 - HG LEU 365 far 0 81 0 - 9.7-72.1 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 6 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 95 100 95 100 1.6-14.4 315=97, 2.2/302=84...(24) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 4.4-6.0 954=87, 210/943=70...(10) QE PHE 47 - HB3 LEU 365 far 5 100 5 - 2.7-57.8 HH2 TRP 72 - HB3 LEU 65 far 2 73 3 - 5.2-10.2 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 7.6-12.0 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.0-12.5 Violated in 1 structures by 0.05 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 - 8.0-15.7 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 5 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 98 99 100 99 4.4-6.4 954/1.8=82, 210/4.3=73...(10) QE PHE 47 + HB2 LEU 65 OK 91 96 95 100 1.5-14.6 315/1.8=93, 319/3.1=84...(22) QE PHE 47 - HB2 LEU 365 far 5 96 5 - 3.9-57.0 HH2 TRP 72 - HB2 LEU 65 far 4 89 5 - 5.1-11.2 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.0-12.6 Violated in 1 structures by 0.02 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 2.0-3.6 3.9=100 HE ARG 44 - HB2 LEU 65 far 0 98 0 - 7.2-16.1 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.23: QD PHE 92 + HA LEU 65 OK 23 81 30 96 5.6-8.1 2402/793=77, 2395/4.1=76 H LEU 96 - HA LEU 65 far 2 100 3 - 6.2-12.4 Violated in 20 structures by 1.90 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 47 + HA LEU 65 OK 93 98 95 100 1.5-11.1 102=74, 2404/793=71...(13) QD PHE 47 - HA LEU 365 far 5 98 5 - 3.0-57.9 Violated in 1 structures by 0.36 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 5 assignments used, quality = 0.99: QE PHE 47 + HA LEU 65 OK 95 100 95 100 1.5-12.7 2.2/2386=75, 315/3.0=75...(13) H GLU 67 + HA LEU 65 OK 75 83 98 93 3.8-5.2 210/3.6=63, 954/3.0=49...(11) QE PHE 47 - HA LEU 365 far 5 100 5 - 2.3-59.5 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 7.6-12.6 H TRP 72 - HA LEU 65 far 0 78 0 - 8.1-10.4 Violated in 1 structures by 0.01 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 2.6-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.4-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 6.6-14.7 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 97 99 100 98 4.0-5.9 4.6/930=75, 208/4.3=51...(8) H LEU 62 + HB2 LEU 65 OK 77 90 85 100 3.9-8.1 887/3.1=72, 888/2366=60...(16) H LEU 93 - HB2 LEU 65 far 5 100 5 - 5.4-8.7 HE1 HIS 51 - HB2 LEU 365 far 0 78 0 - 8.4-83.4 Violated in 3 structures by 0.05 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 2 out of 6 assignments used, quality = 0.99: H GLN 64 + HB3 LEU 65 OK 97 99 100 98 4.5-6.2 4.6/933=71, 208/943=55...(7) H LEU 62 + HB3 LEU 65 OK 79 90 88 100 4.5-7.5 887/3.1=71, 886/2364=60...(14) H LEU 93 - HB3 LEU 65 far 5 100 5 - 5.2-8.8 HE1 HIS 51 - HB3 LEU 365 far 2 78 3 - 6.7-83.0 HE1 HIS 51 - HB3 LEU 65 far 0 78 0 - 8.7-14.7 H LEU 45 - HB3 LEU 65 far 0 71 0 - 9.9-15.0 Violated in 8 structures by 0.07 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 5 assignments used, quality = 0.98: QE PHE 47 + HG LEU 65 OK 95 100 95 100 1.3-12.1 319/2.1=99, 315/3.0=88...(20) H GLU 67 + HG LEU 65 OK 65 83 80 98 4.9-7.2 954/3.0=61, 210/4.8=59...(10) QE PHE 47 - HG LEU 365 far 5 100 5 - 1.7-59.0 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 8.5-13.3 H TRP 72 - HG LEU 65 far 0 78 0 - 8.9-12.8 Violated in 1 structures by 0.08 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 3 out of 5 assignments used, quality = 0.99: H GLN 64 + HG LEU 65 OK 95 99 98 99 3.6-6.9 4.6/2393=68, 208/4.8=48...(10) H LEU 62 + HG LEU 65 OK 74 90 83 100 4.3-7.0 887/2.1=83, 4.3/2375=68...(15) H LEU 93 + HG LEU 65 OK 22 100 28 80 4.3-8.6 1173/2375=60...(3) HE1 HIS 51 - HG LEU 365 far 0 78 0 - 8.4-81.4 HE1 HIS 51 - HG LEU 65 far 0 78 0 - 8.5-12.7 Violated in 6 structures by 0.10 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.5-4.6 2400/2.1=77, 2408/2.1=74...(17) HE ARG 44 - HG LEU 65 far 0 95 0 - 9.5-16.1 Violated in 8 structures by 0.10 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 19 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.8-3.7 3230=95, 3.7/8289=43...(22) HA PRO 112 + QD1 LEU 65 OK 58 98 60 99 3.5-21.8 3744=77, 2.3/3793=41...(16) HA GLN 91 - QD1 LEU 65 far 15 85 18 - 3.5-6.1 HA PRO 112 - QD1 LEU 365 far 7 98 8 - 4.1-45.8 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 5.5-24.4 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 5.8-46.7 QA GLY 121 - QD1 LEU 365 far 0 96 0 - 8.1-21.7 HA ILE 100 - QD1 LEU 365 far 0 78 0 - 8.1-42.9 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.2-11.5 HA GLN 105 - QD1 LEU 365 far 0 92 0 - 8.4-45.6 HA ARG 46 - QD1 LEU 365 far 0 99 0 - 8.5-42.7 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 8.6-17.4 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 9.1-13.3 QA GLY 127 - QD1 LEU 365 far 0 81 0 - 9.1-18.6 HA ILE 100 - QD1 LEU 65 far 0 78 0 - 9.3-14.1 QA GLY 121 - QD1 LEU 65 far 0 96 0 - 9.6-16.2 HA GLN 71 - QD1 LEU 65 far 0 97 0 - 9.6-13.1 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 10.0-48.1 HB3 SER 79 - QD1 LEU 65 far 0 99 0 - 10.0-15.9 Violated in 2 structures by 0.02 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.92: QD PHE 92 + QD1 LEU 65 OK 92 92 100 100 1.7-3.9 2402/2.1=54, 3.7/3230=47...(24) H LEU 96 - QD1 LEU 65 far 15 100 15 - 3.7-7.5 HE22 GLN 59 - QD1 LEU 365 far 2 85 3 - 4.9-43.2 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.5-10.1 QD PHE 92 - QD1 LEU 365 far 0 92 0 - 9.4-31.9 H LEU 96 - QD1 LEU 365 far 0 100 0 - 9.6-49.7 Violated in 2 structures by 0.02 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.0-4.4 284=100, 281/2.1=80...(17) QE PHE 92 + QD1 LEU 65 OK 68 76 90 100 2.7-5.4 2.2/8289=78, 164=43...(17) HD2 HIS 51 - QD1 LEU 65 far 2 97 3 - 4.9-10.3 HD2 HIS 51 - QD1 LEU 365 far 0 97 0 - 5.4-50.3 QD PHE 50 - QD1 LEU 365 far 0 100 0 - 7.2-33.3 QE PHE 92 - QD1 LEU 365 far 0 76 0 - 8.9-30.3 Violated in 4 structures by 0.05 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 2 out of 7 assignments used, quality = 0.96: QE PHE 47 + QD1 LEU 65 OK 95 100 95 100 1.7-11.2 319/2.1=81, 2.2/2398=67...(26) H GLU 67 + QD1 LEU 65 OK 25 83 33 92 4.1-6.6 954/3.1=37, 4.1/8283=28...(12) QE PHE 47 - QD1 LEU 365 far 5 100 5 - 3.2-30.9 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 7.6-10.6 H ILE 100 - QD1 LEU 365 far 0 99 0 - 8.5-43.9 H TRP 72 - QD1 LEU 65 far 0 78 0 - 8.6-11.3 H ILE 100 - QD1 LEU 65 far 0 99 0 - 9.1-13.4 Violated in 1 structures by 0.12 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.93: QD PHE 47 + QD1 LEU 65 OK 93 98 95 100 2.7-10.2 2404/2.1=84, 2.2/2397=59...(18) QD PHE 47 - QD1 LEU 365 far 5 98 5 - 4.4-29.5 HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.6-16.1 HE21 GLN 105 - QD1 LEU 365 far 0 100 0 - 9.7-46.3 Violated in 16 structures by 0.95 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 8 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 96 99 100 97 2.3-5.6 80/284=49, 4.6/936=48...(10) H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.6-4.9 887=71, 882/1598=62...(23) H LEU 93 + QD1 LEU 65 OK 90 100 90 100 4.0-5.9 3.6/3230=68, 4.3/8289=58...(13) HE1 HIS 51 - QD1 LEU 365 far 2 78 3 - 5.6-52.8 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 7.0-11.3 H LEU 62 - QD1 LEU 365 far 0 90 0 - 7.6-48.1 H GLN 64 - QD1 LEU 365 far 0 99 0 - 9.3-50.8 H LEU 45 - QD1 LEU 65 far 0 71 0 - 9.5-13.5 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 1.6-4.1 936=88, 2408/2.1=68...(16) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 8.7-14.0 Violated in 3 structures by 0.02 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 1.8-3.6 1170=84, 3.0/3230=74...(22) Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.92: QD PHE 92 + QD2 LEU 65 OK 92 92 100 100 2.6-4.7 2395/2.1=85, 147/2374=52...(21) H LEU 96 - QD2 LEU 65 poor 20 100 20 - 1.9-7.3 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 6.8-41.2 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 7.1-12.2 Violated in 9 structures by 0.09 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.7-2.7 281=100, 284/2.1=77...(18) QE PHE 92 + QD2 LEU 65 OK 25 76 33 99 4.2-6.5 2.2/2402=62, ~8289=47...(16) HD2 HIS 51 - QD2 LEU 65 far 2 97 3 - 4.6-8.4 HD2 HIS 51 - QD2 LEU 365 far 2 97 3 - 4.8-52.2 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 6.6-34.9 QE PHE 92 - QD2 LEU 365 far 0 76 0 - 9.9-28.5 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 3 assignments used, quality = 0.93: QD PHE 47 + QD2 LEU 65 OK 93 98 95 100 2.0-8.6 303=91, 2.2/319=68...(22) QD PHE 47 - QD2 LEU 365 far 5 98 5 - 2.0-31.2 HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 8.3-17.3 Violated in 2 structures by 0.30 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.95: QE PHE 47 + QD2 LEU 65 OK 95 100 95 100 1.6-10.1 319=100, 2.2/2404=70...(30) H GLU 67 - QD2 LEU 65 far 14 83 18 - 4.7-6.4 QE PHE 47 - QD2 LEU 365 far 5 100 5 - 1.7-32.6 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 6.5-10.2 H ILE 100 - QD2 LEU 65 far 0 99 0 - 8.2-13.3 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.7-10.1 H ILE 100 - QD2 LEU 365 far 0 99 0 - 9.8-41.9 Violated in 1 structures by 0.34 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 3 out of 9 assignments used, quality = 1.00: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 3.2-6.0 4.5/281=80, 3.6/2035=70...(7) H ALA 63 + QD2 LEU 65 OK 82 95 88 100 4.6-7.0 906/2.1=82, 202/937=72...(7) H GLU 90 + QD2 LEU 65 OK 82 99 88 94 4.8-7.2 403/1153=70, 402/319=55...(4) H HIS 51 - QD2 LEU 365 far 0 90 0 - 7.9-52.1 H THR 56 - QD2 LEU 365 far 0 71 0 - 7.9-47.4 H THR 56 - QD2 LEU 65 far 0 71 0 - 8.2-10.8 H ALA 63 - QD2 LEU 365 far 0 95 0 - 9.3-46.3 H ALA 117 - QD2 LEU 365 far 0 85 0 - 9.5-39.5 H ALA 117 - QD2 LEU 65 far 0 85 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 3 out of 7 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 99 100 100 99 3.2-6.4 4.6/937=65, 80/281=63...(10) H LEU 93 + QD2 LEU 65 OK 97 100 98 100 4.1-6.3 3.6/3229=72, 421/1171=70...(10) H LEU 62 + QD2 LEU 65 OK 93 98 95 100 4.1-6.7 887/2.1=86, 888/2374=77...(20) HE1 HIS 51 - QD2 LEU 365 far 0 60 0 - 6.8-50.8 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 6.9-9.9 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.3-10.9 H LEU 62 - QD2 LEU 365 far 0 98 0 - 9.7-46.1 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 3 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.7-4.4 937=88, 2400/2.1=75...(17) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 7.8-12.5 HE ARG 44 - QD2 LEU 365 far 0 95 0 - 8.8-42.1 Violated in 6 structures by 0.06 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 1.9-4.2 1171=99, 2401/2.1=95...(21) 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 5 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 7 92 8 - 4.0-14.2 HG2 GLN 91 - QG ARG 66 far 4 83 5 - 3.5-9.6 HB3 PRO 109 - QG ARG 66 far 0 63 0 - 6.5-30.4 HG LEU 96 - QG ARG 66 far 0 90 0 - 9.3-14.9 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 = 0.95: QG2 VAL 88 + QG ARG 66 OK 95 100 95 100 2.5-4.7 3144=98, 2425/2.1=82...(19) QG1 VAL 119 - QG ARG 66 far 0 78 0 - 6.9-19.6 Violated in 9 structures by 0.32 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 12 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 1.9-5.1 3147/2.1=98, 2.1/3144=93...(22) QD2 LEU 86 - QG ARG 66 far 5 92 5 - 5.7-10.7 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 6.8-13.3 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 6.9-14.6 QD2 LEU 86 - QG ARG 366 far 0 92 0 - 7.7-27.2 QG2 ILE 100 - QG ARG 66 far 0 100 0 - 7.8-16.9 QD1 LEU 118 - QG ARG 66 far 0 65 0 - 8.0-23.3 QD2 LEU 118 - QG ARG 66 far 0 97 0 - 8.3-22.7 HB3 LEU 96 - QG ARG 66 far 0 92 0 - 8.6-15.5 QG1 VAL 88 - QG ARG 366 far 0 100 0 - 9.0-33.4 QD1 ILE 100 - QG ARG 66 far 0 71 0 - 9.4-14.6 Violated in 2 structures by 0.07 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + QG ARG 66 OK 100 100 100 100 2.4-5.5 8282/2412=67, 8283=60...(17) QD1 LEU 87 + QG ARG 66 OK 78 96 95 86 2.0-6.6 ~8226=39, 2431/3.4=34...(9) QD1 LEU 84 + QG ARG 66 OK 74 96 90 86 2.9-7.9 3027/4.3=60, 2431/3.4=30...(6) ?HB3 LEU 73 - QG ARG 66 far 10 96 10 - 6.2-9.2 QD2 LEU 89 - QG ARG 66 far 7 93 8 - 6.4-10.5 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 6.8-32.1 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 7.7-28.3 QD2 LEU 45 - QG ARG 66 far 0 78 0 - 8.3-13.9 QD1 LEU 65 - QG ARG 366 far 0 100 0 - 8.5-32.6 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 5 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 10 97 10 - 4.8-9.2 HB3 PHE 47 - QG ARG 66 far 2 99 3 - 3.5-13.8 HD2 ARG 78 - QG ARG 66 far 0 78 0 - 6.7-16.0 HB3 PHE 47 - QG ARG 366 far 0 99 0 - 8.1-51.9 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 7 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 2 97 3 - 5.0-15.8 HA CYS 69 - QG ARG 66 far 2 73 3 - 5.7-8.6 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 6.1-9.7 HD2 ARG 78 - QG ARG 66 far 0 60 0 - 6.7-16.0 HB2 CYS 49 - QG ARG 66 far 0 97 0 - 7.0-14.7 HB2 CYS 49 - QG ARG 366 far 0 97 0 - 8.2-56.2 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 3 out of 11 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.4-3.4 3.4=100 HA LEU 62 + QG ARG 66 OK 56 78 95 75 2.2-5.3 211/942=27, 185/2.1=17...(10) HD3 PRO 112 + QG ARG 66 OK 38 100 55 69 3.3-32.3 8234/3144=30...(12) HA GLU 113 - QG ARG 66 poor 12 100 43 28 1.8-28.5 3845/2412=21, 1290/2.5=5 HA LYS 80 - QG ARG 66 far 9 95 10 - 4.7-14.5 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 6.1-58.6 HA GLU 113 - QG ARG 366 far 0 100 0 - 6.2-56.5 HA2 GLY 110 - QG ARG 66 far 0 90 0 - 6.6-34.1 HD3 PRO 58 - QG ARG 66 far 0 96 0 - 9.3-13.6 HD3 PRO 58 - QG ARG 366 far 0 96 0 - 9.8-55.2 HD2 PRO 97 - QG ARG 66 far 0 92 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 11 assignments used, quality = 0.98: HA ALA 63 + QG ARG 66 OK 96 100 98 98 1.6-4.9 2422/2.5=76, 2319/942=70...(7) HA GLN 64 + QG ARG 66 OK 48 76 85 74 3.4-6.8 214/4.1=37, 213/942=29...(6) HA GLU 114 - QG ARG 66 far 10 97 10 - 5.8-29.1 HA GLU 85 - QG ARG 66 far 9 73 13 - 4.3-10.3 HA TYR 52 - QG ARG 66 far 0 100 0 - 8.0-11.4 HA GLN 64 - QG ARG 366 far 0 76 0 - 8.6-58.7 HD2 PRO 58 - QG ARG 366 far 0 99 0 - 8.6-54.7 HA TYR 52 - QG ARG 366 far 0 100 0 - 8.9-61.8 HD2 PRO 58 - QG ARG 66 far 0 99 0 - 9.4-13.4 HA GLU 114 - QG ARG 366 far 0 97 0 - 9.7-52.8 HA GLU 85 - QG ARG 366 far 0 73 0 - 9.8-57.5 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 6 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 HB2 LYS 80 - HD3 ARG 66 far 7 92 8 - 3.8-18.0 HG2 GLN 91 - HD3 ARG 66 far 2 83 3 - 4.6-12.5 QB ARG 66 - HD2 ARG 78 far 0 70 0 - 6.0-14.9 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 7.2-10.6 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 8.1-33.5 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 13 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HD2 ARG 78 far 10 68 15 - 4.6-12.1 HG2 LYS 80 - HD3 ARG 66 far 2 60 3 - 5.2-20.3 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 5.7-13.9 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 5.9-12.6 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 6.0-12.7 QG ARG 66 - HD2 ARG 78 far 0 71 0 - 6.7-16.0 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 7.7-19.5 QG ARG 48 - HD3 ARG 66 far 0 71 0 - 7.7-15.6 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 8.8-13.5 HG2 LYS 80 - HD2 ARG 378 far 0 35 0 - 9.0-64.8 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 2 out of 14 assignments used, quality = 0.92: HA ALA 63 + HD3 ARG 66 OK 89 100 93 96 1.9-6.8 2422/1.8=81...(6) HA GLN 64 + HD3 ARG 66 OK 23 87 45 59 4.6-8.8 214/2434=26, 2418/2.5=23...(5) HA ARG 74 - HD2 ARG 78 poor 9 34 28 - 4.0-11.7 HA GLU 85 - HD3 ARG 66 far 5 60 8 - 5.7-13.5 HA GLU 114 - HD3 ARG 66 far 2 92 3 - 6.3-32.3 HA ARG 74 - HD3 ARG 66 far 1 57 3 - 5.8-13.0 HA TYR 52 - HD3 ARG 66 far 0 100 0 - 7.0-14.5 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 7.1-16.2 HD2 PRO 58 - HD3 ARG 366 far 0 97 0 - 8.0-73.8 HA ALA 63 - HD2 ARG 78 far 0 71 0 - 8.2-20.5 HA GLN 64 - HD3 ARG 366 far 0 87 0 - 8.4-76.4 HD2 PRO 58 - HD3 ARG 66 far 0 97 0 - 9.0-15.6 HA GLU 114 - HD2 ARG 78 far 0 60 0 - 9.7-41.7 HA GLU 114 - HD3 ARG 366 far 0 92 0 - 9.8-71.5 Violated in 1 structures by 0.07 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 14 assignments used, quality = 0.89: HA ALA 63 + HD2 ARG 66 OK 89 100 95 94 2.0-7.2 2421/1.8=62, 2319/940=53...(6) HA GLN 64 - HD2 ARG 66 poor 20 87 23 - 4.1-8.1 HA ARG 74 - HD2 ARG 78 poor 9 32 28 - 4.0-11.7 HA GLU 85 - HD2 ARG 66 far 2 60 3 - 6.3-13.9 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 6.4-12.1 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 6.6-33.5 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 7.1-16.2 HA TYR 52 - HD2 ARG 66 far 0 100 0 - 7.4-14.9 HA ALA 63 - HD2 ARG 78 far 0 68 0 - 8.2-20.5 HA GLN 64 - HD2 ARG 366 far 0 87 0 - 8.9-77.9 HA GLU 114 - HD2 ARG 366 far 0 92 0 - 9.2-70.2 HD2 PRO 58 - HD2 ARG 366 far 0 97 0 - 9.5-72.6 HD2 PRO 58 - HD2 ARG 66 far 0 97 0 - 9.5-15.8 HA GLU 114 - HD2 ARG 78 far 0 57 0 - 9.7-41.7 Violated in 1 structures by 0.12 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-3.1 3.2=100 HB2 LYS 80 - HD2 ARG 66 poor 18 92 20 - 3.5-17.3 HG2 GLN 91 - HD2 ARG 66 far 2 83 3 - 4.4-12.8 QB ARG 66 - HD2 ARG 78 far 0 68 0 - 6.0-14.9 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 7.2-10.6 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 8.5-34.7 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 13 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 10 66 15 - 4.6-12.1 HG2 LYS 80 - HD2 ARG 66 far 3 60 5 - 3.8-19.5 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 5.9-12.6 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 6.6-13.1 QG ARG 66 - HD2 ARG 78 far 0 68 0 - 6.7-16.0 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 7.3-13.0 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 7.7-19.5 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.6-13.5 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 8.8-15.8 HG2 LYS 80 - HD2 ARG 378 far 0 34 0 - 9.0-64.8 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.90: QG2 VAL 88 + QB ARG 66 OK 90 100 90 100 1.8-5.4 2.1/3147=82, 3144/2.1=75...(22) ?HB3 LEU 73 - QB ARG 66 far 7 99 8 - 5.0-8.0 QG1 VAL 119 - QB ARG 66 far 0 78 0 - 7.3-20.1 Violated in 9 structures by 0.36 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 12 assignments used, quality = 0.95: QG1 VAL 88 + QB ARG 66 OK 95 100 95 100 2.2-4.5 3147=100, 2.1/2425=72...(27) ?HB3 LEU 73 - QB ARG 66 far 7 100 8 - 5.0-8.0 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 5.4-9.6 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 6.5-13.4 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.1-12.4 QG2 ILE 100 - QB ARG 66 far 0 100 0 - 7.4-17.1 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 7.7-22.8 QD1 LEU 118 - QB ARG 66 far 0 65 0 - 8.2-23.5 QD2 LEU 86 - QB ARG 366 far 0 92 0 - 8.3-26.7 HB3 LEU 96 - QB ARG 66 far 0 92 0 - 9.0-15.4 QG1 VAL 88 - QB ARG 366 far 0 100 0 - 9.4-32.3 QD1 LEU 118 - QB ARG 366 far 0 65 0 - 9.4-24.1 Violated in 6 structures by 0.10 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 99 100 100 99 2.4-5.9 8282/3147=69...(20) QD1 LEU 87 + QB ARG 66 OK 73 96 93 83 2.7-5.8 ~8226=33, 2431/2.5=31...(9) QD1 LEU 84 + QB ARG 66 OK 68 96 88 81 1.9-7.5 3027/3.3=51, 2431/2.5=28...(9) QD2 LEU 89 - QB ARG 66 far 5 93 5 - 5.6-10.6 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 7.7-31.7 QD2 LEU 45 - QB ARG 66 far 0 78 0 - 9.0-14.1 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 9.0-28.4 QD1 LEU 65 - QB ARG 366 far 0 100 0 - 9.6-32.2 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 5 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 HB3 PHE 47 - QB ARG 66 far 2 99 3 - 3.4-14.4 HB3 PHE 92 - QB ARG 66 far 2 97 3 - 4.9-9.4 HD2 ARG 78 - QB ARG 66 far 0 78 0 - 6.0-14.9 HB3 PHE 47 - QB ARG 366 far 0 99 0 - 8.8-51.3 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.82: QG2 VAL 88 + HA ARG 66 OK 82 100 83 100 1.9-5.0 2425/2.5=52, 944/3.0=45...(25) ?HB3 LEU 73 - HA ARG 66 far 5 99 5 - 4.6-7.4 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 4.9-46.9 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 5.3-25.5 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.4-8.8 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 6.4-46.1 QG1 VAL 119 - HA ARG 66 far 0 78 0 - 9.3-22.2 Violated in 9 structures by 0.42 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 2 out of 21 assignments used, quality = 0.98: QG1 VAL 88 + HA ARG 66 OK 97 100 98 100 2.3-4.7 2.1/2429=86, 3147/2.5=83...(30) QG1 VAL 88 + HA GLU 113 OK 27 58 55 85 4.8-23.2 2270/8304=27...(12) ?HB3 LEU 73 - HA ARG 66 poor 13 100 23 60 4.6-7.4 8275/2541=37...(3) QD2 LEU 86 - HA ARG 66 far 7 92 8 - 4.9-10.0 QG1 VAL 88 - HA GLU 413 far 4 58 8 - 4.5-46.8 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 6.2-44.1 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 6.2-15.1 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.7-10.1 QG1 VAL 77 - HA GLU 113 far 0 58 0 - 7.0-35.3 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.0-9.0 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 7.2-14.3 QG2 VAL 77 - HA GLU 113 far 0 43 0 - 7.6-35.2 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 7.6-29.1 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 7.8-14.6 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.3-16.1 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 8.5-44.8 QG2 ILE 100 - HA ARG 66 far 0 100 0 - 8.6-18.8 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 8.7-19.5 HB3 LEU 96 - HA GLU 413 far 0 48 0 - 9.4-78.9 QD1 LEU 118 - HA ARG 66 far 0 65 0 - 9.4-25.9 QD2 LEU 118 - HA ARG 66 far 0 97 0 - 9.7-24.9 Violated in 5 structures by 0.05 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 3 out of 15 assignments used, quality = 0.98: QD1 LEU 87 + HA ARG 66 OK 84 96 93 95 1.5-7.0 2.1/8226=47, 8273=27...(23) QD1 LEU 84 + HA ARG 66 OK 75 96 88 89 2.0-8.2 3027/3.0=45, 2.3/8248=22...(14) QD1 LEU 65 + HA ARG 66 OK 47 100 48 99 2.2-6.0 8282/2430=33...(23) ?HB3 LEU 73 - HA ARG 66 far 17 96 18 - 4.6-7.4 QD1 LEU 65 - HA GLU 113 far 4 58 8 - 4.4-20.7 QD2 LEU 89 - HA GLU 113 far 1 49 3 - 2.1-22.8 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 5.5-45.9 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 6.0-10.9 QD2 LEU 89 - HA GLU 413 far 0 49 0 - 6.2-45.3 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 6.2-28.1 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 7.2-29.5 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 8.5-42.4 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 8.9-41.8 QD2 LEU 45 - HA ARG 366 far 0 78 0 - 9.5-44.4 QD2 LEU 45 - HA GLU 413 far 0 38 0 - 9.8-37.2 Violated in 1 structures by 0.01 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 5 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.7-4.4 4.1=100 QE PHE 47 + QG ARG 66 OK 75 87 90 96 3.2-15.4 316/3144=66, 209/942=34...(10) QE PHE 47 - QG ARG 366 far 4 87 5 - 6.0-38.5 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 7.3-11.4 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 - HD3 ARG 66 far 2 89 3 - 6.3-11.6 HE22 GLN 64 - HD3 ARG 366 far 2 89 3 - 6.8-80.7 Violated in 20 structures by 4.16 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 7 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 2.0-5.7 952/3.2=94, 949/1.8=93...(12) QE PHE 47 - HD3 ARG 66 far 8 63 13 - 4.4-18.6 HH2 TRP 72 - HD3 ARG 66 far 0 100 0 - 7.3-14.5 QE PHE 47 - HD3 ARG 366 far 0 63 0 - 7.9-53.8 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 8.0-19.8 H GLU 67 - HD2 ARG 78 far 0 67 0 - 8.6-17.9 QE PHE 47 - HD2 ARG 78 far 0 37 0 - 10.0-22.6 Violated in 1 structures by 0.01 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 - HD2 ARG 66 far 2 89 3 - 6.3-11.8 HE22 GLN 64 - HD2 ARG 366 far 0 89 0 - 7.8-81.9 Violated in 20 structures by 4.65 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 9 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 1.8-5.2 952/3.2=96, 949=89...(14) QE PHE 47 - HD2 ARG 66 far 13 76 18 - 2.8-19.2 HH2 TRP 72 - HD2 ARG 66 far 2 99 3 - 6.7-14.0 HZ2 TRP 72 - HD2 ARG 78 far 1 37 3 - 6.7-18.9 QE PHE 47 - HD2 ARG 366 far 0 76 0 - 8.0-55.2 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 8.0-19.8 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 8.4-14.5 H GLU 67 - HD2 ARG 78 far 0 67 0 - 8.6-17.9 QE PHE 47 - HD2 ARG 78 far 0 44 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 2 out of 5 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 1.6-3.6 952=98, 210/941=67...(12) QE PHE 47 + QB ARG 66 OK 28 76 43 86 3.7-16.1 316/2425=35, 209/941=27...(10) QE PHE 47 - QB ARG 366 far 0 76 0 - 5.8-38.0 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 7.3-10.7 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 9 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.3-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 67 76 90 98 2.6-16.5 316/2429=47, 311/2541=35...(18) QE PHE 47 - HA ARG 366 far 4 76 5 - 4.5-56.4 H GLU 67 - HA GLU 113 far 0 57 0 - 6.4-32.4 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 6.6-10.6 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 7.7-10.5 QE PHE 47 - HA GLU 113 far 0 37 0 - 8.0-24.9 QE PHE 47 - HA GLU 413 far 0 37 0 - 9.2-52.3 H GLU 67 - HA GLU 413 far 0 57 0 - 9.4-73.2 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 4 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.3-4.8 940/1.8=92, 942/2.5=90...(14) H GLU 81 - HD3 ARG 66 far 2 65 3 - 6.0-17.3 H GLU 81 - HD2 ARG 78 far 1 39 3 - 6.2-10.2 H ARG 66 - HD2 ARG 78 far 0 70 0 - 8.8-17.7 Violated in 5 structures by 0.05 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 3 57 5 - 3.1-9.6 H VAL 88 - HD2 ARG 78 far 0 34 0 - 9.6-16.5 Violated in 20 structures by 3.42 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.8-4.4 942/2.5=92, 941/3.2=91...(14) H GLU 81 - HD2 ARG 78 far 6 46 13 - 6.2-10.2 H GLU 81 - HD2 ARG 66 far 2 78 3 - 5.7-16.7 H ARG 66 - HD2 ARG 78 far 0 63 0 - 8.8-17.7 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 1.6-3.9 4.3=100 H GLU 81 - QG ARG 66 far 2 78 3 - 5.7-13.4 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.6-2.9 3.0=100 H ARG 66 - HA GLU 113 far 5 53 10 - 5.0-30.0 H ARG 66 - HA GLU 413 far 0 53 0 - 7.7-74.6 H GLU 81 - HA GLU 113 far 0 38 0 - 7.8-36.3 H GLU 81 - HA ARG 66 far 0 78 0 - 8.0-15.3 H GLU 81 - HA GLU 413 far 0 38 0 - 8.4-73.3 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 10 assignments used, quality = 0.91: H LEU 68 + HA ARG 66 OK 83 99 100 84 4.0-5.2 217/3.6=60, 975=20...(9) H ALA 116 + HA GLU 113 OK 48 48 100 99 3.3-4.3 565/567=55, 2.9/1623=47...(16) H LEU 89 - HA ARG 66 far 2 95 3 - 5.4-8.4 H LEU 89 - HA GLU 113 far 0 50 0 - 5.7-29.2 H SER 79 - HA GLU 113 far 0 41 0 - 7.7-40.7 H ALA 116 - HA ARG 66 far 0 92 0 - 7.7-30.1 H LEU 68 - HA GLU 113 far 0 55 0 - 8.3-31.4 H LEU 89 - HA GLU 413 far 0 50 0 - 8.5-74.1 H SER 79 - HA ARG 66 far 0 83 0 - 8.6-16.5 H ALA 116 - HA GLU 413 far 0 48 0 - 8.7-77.8 Violated in 1 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 2.0-2.9 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 5.8-13.3 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.40: H VAL 88 + QB ARG 66 OK 40 57 73 97 3.6-7.4 3167/3147=80...(7) Violated in 15 structures by 0.91 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 - 8.7-15.0 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 6 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 71 - HG3 GLU 67 far 2 85 3 - 4.0-9.2 HB3 GLN 64 - HG3 GLU 67 far 2 85 3 - 4.2-7.7 HB2 PRO 112 - HG3 GLU 67 far 0 73 0 - 8.0-34.8 QB GLN 59 - HG3 GLU 367 far 0 96 0 - 9.3-51.1 HB2 GLU 60 - HG3 GLU 67 far 0 100 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.7-5.0 2457/1.8=82, 281/268=61...(10) QD2 LEU 87 - HG3 GLU 67 far 2 71 3 - 5.9-10.3 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.8-10.4 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 = 0.79: HG2 GLN 71 + HG3 GLU 67 OK 79 99 80 99 3.8-7.9 3.5/270=70, 3.5/268=66...(8) HG2 GLN 64 - HG3 GLU 67 far 16 93 18 - 4.0-8.3 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.9-13.6 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.2-14.6 Violated in 14 structures by 0.74 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.89: HA GLN 64 + HG3 GLU 67 OK 89 100 98 91 1.8-5.5 2454/1.8=64, 2466/2.5=42...(8) HA ALA 63 - HG3 GLU 67 far 4 87 5 - 4.5-9.2 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 7.4-12.5 HD2 PRO 112 - HG3 GLU 67 far 0 93 0 - 7.9-38.7 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 8.6-12.7 Violated in 9 structures by 0.20 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.96: HA GLN 64 + HG2 GLU 67 OK 95 100 98 98 1.8-4.6 2453/1.8=76, 3.6/2478=43...(9) HA ALA 63 + HG2 GLU 67 OK 22 76 40 73 4.7-8.7 214/950=28, 2.1/2456=27...(8) HA PHE 50 - HG2 GLU 67 far 0 89 0 - 6.5-11.3 HD2 PRO 112 - HG2 GLU 67 far 0 98 0 - 7.2-37.2 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 9.2-13.3 HA ALA 63 - HG2 GLU 367 far 0 76 0 - 10.0-76.1 Violated in 1 structures by 0.01 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 2 out of 4 assignments used, quality = 0.64: HG2 GLN 64 + HG2 GLU 67 OK 50 93 65 83 4.3-6.8 3.6/2454=42, 939/2478=32...(6) HG2 GLN 71 + HG2 GLU 67 OK 27 99 28 99 4.4-7.9 2452/1.8=70, 3.5/2473=58...(10) HA ARG 44 - HG2 GLU 67 far 0 81 0 - 8.2-12.9 QB PRO 40 - HG2 GLU 67 far 0 73 0 - 8.3-14.2 Violated in 20 structures by 0.76 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.86: QG ARG 66 + HG2 GLU 67 OK 74 89 93 90 3.8-5.8 4.1/950=65, 2459/1.8=49...(5) QB ALA 63 + HG2 GLU 67 OK 49 71 78 88 4.2-7.6 4.9/2454=38...(10) QG ARG 74 - HG2 GLU 67 far 0 96 0 - 7.4-12.4 QB ALA 63 - HG2 GLU 367 far 0 71 0 - 7.6-47.3 Violated in 8 structures by 0.15 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 1.8-4.4 2451/1.8=78, 2.1/2458=68...(13) HG LEU 65 - HG2 GLU 67 far 12 100 13 - 5.7-9.4 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 6.5-10.1 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 1.9-5.5 2.1/2457=86, ~2451=65...(8) Violated in 2 structures by 0.03 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 2 out of 5 assignments used, quality = 0.79: QG ARG 66 + HG3 GLU 67 OK 69 89 85 92 4.1-6.9 4.1/2468=67, 2456/1.8=53...(5) QB ALA 63 + HG3 GLU 67 OK 30 71 50 85 4.0-8.2 4.9/2453=54, 2456/1.8=35...(7) QG ARG 74 - HG3 GLU 67 far 2 96 3 - 6.4-11.4 QB ALA 63 - HG3 GLU 367 far 0 71 0 - 9.0-46.1 Violated in 18 structures by 0.35 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 17 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 68 76 100 90 2.2-3.0 3.0=65, 1765/2465=19...(15) HG2 GLU 67 - HB3 GLN 64 poor 17 68 25 - 3.2-6.2 HB2 PRO 58 - HB2 GLU 360 far 2 82 3 - 2.8-82.2 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 4.9-10.3 QG GLN 105 - HB2 GLU 360 far 0 66 0 - 6.5-61.5 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.8-9.2 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 7.3-12.9 HG2 GLN 101 - HB2 GLU 360 far 0 98 0 - 7.6-83.8 HB2 PRO 98 - HB2 GLU 360 far 0 69 0 - 8.1-80.6 HG2 GLU 114 - QB GLU 67 far 0 92 0 - 8.5-34.5 HG2 GLU 76 - QB GLU 67 far 0 96 0 - 8.6-15.7 HG2 GLU 67 - HB2 GLU 60 far 0 98 0 - 8.8-13.3 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 8.9-84.6 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 9.4-18.3 HB2 PRO 58 - HB3 GLN 64 far 0 53 0 - 9.5-12.4 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 9.5-81.3 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 19 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 HB2 GLN 64 - QB GLU 67 far 4 71 5 - 3.5-6.9 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.2-7.7 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 4.5-81.0 QG GLU 54 - HB3 GLN 364 far 0 66 0 - 5.4-59.2 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 5.4-19.4 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.6-10.1 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.3-9.3 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 6.6-65.4 HG3 GLU 76 - QB GLU 67 far 0 68 0 - 7.8-16.2 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.3-11.1 HG3 GLU 114 - QB GLU 67 far 0 96 0 - 8.5-33.6 HB2 LEU 89 - HB2 GLU 360 far 0 95 0 - 9.1-75.4 QG GLU 54 - QB GLU 367 far 0 99 0 - 9.1-39.1 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 9.2-79.0 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 9.3-15.4 HG3 GLU 67 - HB2 GLU 60 far 0 97 0 - 9.5-14.5 HG2 PRO 40 - QB GLU 67 far 0 98 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 4 out of 15 assignments used, quality = 0.93: QG ARG 66 + QB GLU 67 OK 66 89 80 93 2.8-5.7 4.1/951=49, ~952=28...(11) QB ALA 63 + HB2 GLU 60 OK 53 66 85 95 4.1-5.0 2234/1.8=73, 2225/3.0=51...(8) QB ALA 63 + HB3 GLN 64 OK 34 41 90 91 3.6-5.3 911/910=49, 2326/3.0=44...(9) QB ALA 63 + QB GLU 67 OK 33 71 73 63 3.4-6.1 2456/2.5=17, 4.9/2466=16...(9) QG ARG 74 - QB GLU 67 far 2 96 3 - 5.1-10.1 QB ALA 63 - HB2 GLU 360 far 2 66 3 - 5.0-50.5 QB ALA 63 - HB3 GLN 364 far 1 41 3 - 5.1-49.9 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.2-8.2 QB ALA 63 - QB GLU 367 far 0 71 0 - 7.0-31.3 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 7.7-11.1 QG ARG 66 - HB3 GLN 364 far 0 54 0 - 7.8-60.1 QG ARG 66 - HB2 GLU 360 far 0 84 0 - 9.2-58.2 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 9.6-15.8 QG ARG 66 - QB GLU 367 far 0 89 0 - 10.0-40.3 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 2 out of 14 assignments used, quality = 0.92: QD2 LEU 68 + QB GLU 67 OK 84 99 85 99 2.3-5.7 2534/4.0=49, 2457/2.5=48...(15) QD2 LEU 68 + HB3 GLN 64 OK 49 66 90 83 1.8-6.3 ~2497=31, 2.1/2464=26...(9) HG LEU 65 - HB3 GLN 64 poor 18 68 40 67 3.6-8.1 2393/4.7=39, 283/276=20...(5) QG2 VAL 119 - HB2 GLU 60 far 2 95 3 - 3.5-17.3 QD2 LEU 87 - QB GLU 67 far 2 71 3 - 5.5-9.1 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.5-8.8 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 7.2-12.5 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 7.6-12.2 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.6-12.3 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 7.9-49.3 QD2 LEU 68 - HB2 GLU 360 far 0 96 0 - 8.9-45.0 QD2 LEU 87 - HB2 GLU 360 far 0 66 0 - 9.2-41.8 QG2 VAL 119 - HB3 GLN 64 far 0 65 0 - 9.6-18.4 Violated in 5 structures by 0.06 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 68 + QB GLU 67 OK 99 100 100 99 2.7-5.6 971/4.0=57, 2458/2.5=45...(13) QD1 LEU 68 + HB3 GLN 64 OK 63 67 98 97 1.7-5.0 2497/3.0=54, 2499/3.0=43...(10) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 7.1-10.9 QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 8.5-45.6 QD1 LEU 68 - HB3 GLN 364 far 0 67 0 - 9.4-51.0 Violated in 1 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 15 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.6-4.5 2233/1.8=75, 2229/3.0=59...(22) QG2 THR 56 - HB3 GLN 64 poor 18 60 30 - 3.6-8.4 QG2 THR 56 - HB2 GLU 360 far 2 90 3 - 5.0-53.4 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 6.0-9.5 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.1-9.0 HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 6.5-75.6 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.0-8.9 QG2 THR 56 - HB3 GLN 364 far 0 60 0 - 7.0-50.4 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.2-11.4 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 7.2-11.1 QG2 THR 56 - QB GLU 67 far 0 95 0 - 7.4-10.8 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 7.5-77.6 QG2 THR 56 - QB GLU 367 far 0 95 0 - 8.0-31.6 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 9.2-80.0 Violated in 9 structures by 0.24 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 21 assignments used, quality = 0.91: HA GLN 64 + QB GLU 67 OK 73 100 95 77 2.1-5.1 2453/2.5=33, 2454/2.5=28...(8) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-3.0 3.0=100 HA ALA 63 - QB GLU 67 poor 17 76 48 47 3.5-6.5 214/951=18, 2.1/2462=9...(9) HA PHE 50 - HB3 GLN 64 far 1 54 3 - 3.2-9.5 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 5.6-10.1 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.7-6.6 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 5.8-34.8 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 5.8-9.4 HA ARG 74 - QB GLU 67 far 0 99 0 - 6.5-10.4 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 6.7-9.9 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 6.8-79.3 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.0-8.1 HA PHE 50 - QB GLU 67 far 0 89 0 - 7.6-11.9 HA ALA 102 - HB2 GLU 360 far 0 95 0 - 7.8-80.8 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 7.9-79.1 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 8.3-14.3 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 8.7-75.2 HA TYR 52 - HB2 GLU 360 far 0 71 0 - 8.8-80.9 HA ALA 63 - QB GLU 367 far 0 76 0 - 9.6-57.0 HD2 PRO 112 - HB3 GLN 64 far 0 64 0 - 9.6-32.6 HA TYR 52 - QB GLU 67 far 0 76 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.95: HE22 GLN 71 + HG3 GLU 67 OK 95 100 95 100 2.6-6.5 268=100, 1.7/270=96...(9) Violated in 1 structures by 0.09 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.7-4.5 951/2.5=89, 950/1.8=86...(13) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 5.6-15.0 QE PHE 47 - HG3 GLU 367 far 0 81 0 - 6.3-60.6 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 9.6-13.0 Violated in 7 structures by 0.06 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.95: HE21 GLN 71 + HG3 GLU 67 OK 95 100 95 100 2.0-6.2 270=100, 1.7/268=84...(9) H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.1-14.0 Violated in 3 structures by 0.21 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.90: HE22 GLN 71 + HG2 GLU 67 OK 90 100 90 100 4.1-7.3 268/1.8=88, 1.7/2473=87...(9) Violated in 15 structures by 0.69 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 1.8-3.9 950=99, 951/2.5=86...(12) QE PHE 47 - HG2 GLU 67 far 2 65 3 - 5.2-14.6 QE PHE 47 - HG2 GLU 367 far 0 65 0 - 6.0-60.3 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.77: HE21 GLN 71 + HG2 GLU 67 OK 77 100 78 100 3.0-6.3 270/1.8=82, 1.7/2471=66...(9) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.7-14.8 Violated in 16 structures by 1.10 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 9 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.7-2.9 2.9=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 5.4-16.9 QE PHE 47 - HA GLU 367 far 0 65 0 - 6.3-58.1 QE PHE 47 - HA GLU 360 far 0 54 0 - 7.2-54.5 QE PHE 47 - HA GLU 60 far 0 54 0 - 7.9-16.9 H GLU 67 - HA GLU 60 far 0 88 0 - 8.3-10.3 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 9.1-12.3 HH2 TRP 72 - HA GLU 360 far 0 91 0 - 9.3-69.9 H GLU 67 - HA GLU 360 far 0 88 0 - 10.0-75.9 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.8-4.4 973/2.5=98, 3.6/191=85...(6) 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 1.8-3.3 973/2.5=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 3 assignments used, quality = 0.78: H LEU 65 + HG2 GLU 67 OK 78 90 98 89 3.9-6.5 3.6/2454=61, 939/2455=39...(7) HE ARG 44 - HG2 GLU 367 far 0 96 0 - 7.2-71.7 HE ARG 44 - HG2 GLU 67 far 0 96 0 - 9.2-17.5 Violated in 9 structures by 0.22 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 12 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.6 951=100, 950/2.5=47...(16) H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.9-6.2 QE PHE 47 - QB GLU 67 far 0 92 0 - 5.4-15.0 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 5.8-12.5 QE PHE 47 - HB3 GLN 364 far 0 57 0 - 5.9-59.9 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 6.4-54.1 QE PHE 47 - QB GLU 367 far 0 92 0 - 6.5-41.1 HH2 TRP 72 - HB2 GLU 360 far 0 89 0 - 9.7-69.4 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 9.8-12.5 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.9-11.8 QE PHE 47 - HB2 GLU 60 far 0 87 0 - 9.9-15.8 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 9.9-55.3 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 4 assignments used, quality = 0.81: H GLN 71 + HA GLU 67 OK 81 89 93 99 3.4-5.9 220=76, 2253/2.5=69...(8) H ARG 74 - HA GLU 67 far 2 71 3 - 5.6-9.2 H TYR 52 - HA GLU 60 far 0 49 0 - 8.7-12.4 H TYR 52 - HA GLU 360 far 0 49 0 - 9.8-80.2 Violated in 15 structures by 0.38 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.32: H GLN 71 + QB GLU 67 OK 32 78 50 81 3.6-6.8 2481/2.5=65, 2516/5.0=24...(5) H ARG 74 - QB GLU 67 far 0 83 0 - 7.0-10.1 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.2-12.1 Violated in 20 structures by 1.38 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 1 out of 8 assignments used, quality = 0.40: HB2 PHE 47 + QD2 LEU 68 OK 40 68 60 99 2.0-9.5 1.8/2508=43, 3.0/2487=39...(16) QD ARG 46 - QD2 LEU 68 far 12 99 13 - 3.6-8.8 HB2 PHE 50 - QD2 LEU 68 far 12 96 13 - 3.1-8.1 HB2 PHE 47 - QD2 LEU 368 far 2 68 3 - 3.7-48.6 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.2-9.2 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 6.3-28.5 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 7.1-51.4 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 8.0-11.2 Violated in 16 structures by 1.78 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 9 assignments used, quality = 0.98: HB2 PHE 50 + QD1 LEU 68 OK 87 100 88 100 1.4-6.5 2.5/279=81, 2013=63...(11) HB2 PHE 47 + QD1 LEU 68 OK 85 97 88 100 1.8-8.6 2483/2.1=66, 3.0/2486=61...(13) QD ARG 46 - QD1 LEU 68 far 7 98 8 - 2.9-8.5 HB2 PHE 47 - QD1 LEU 368 far 5 97 5 - 1.8-48.5 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 6.6-52.1 QD ARG 46 - QD1 LEU 368 far 0 98 0 - 6.7-28.4 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 8.1-11.7 HD3 PRO 97 - QD1 LEU 68 far 0 65 0 - 9.5-14.8 HD2 ARG 108 - QD1 LEU 68 far 0 99 0 - 9.9-28.6 Violated in 3 structures by 0.11 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.93: HA LEU 65 + QD1 LEU 68 OK 93 97 98 98 1.6-3.1 2378=94, 102/306=32...(9) HA GLN 59 - QD1 LEU 68 far 0 63 0 - 7.4-11.3 HA GLN 59 - QD1 LEU 368 far 0 63 0 - 8.0-43.1 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.91: HA PHE 47 + QD1 LEU 68 OK 91 99 93 99 2.0-9.1 1975=86, 2487/2.1=53...(10) HA PHE 47 - QD1 LEU 368 far 2 99 3 - 3.2-49.5 HA3 GLY 57 - QD1 LEU 368 far 0 100 0 - 8.1-43.7 HA3 GLY 57 - QD1 LEU 68 far 0 100 0 - 9.7-13.2 Violated in 8 structures by 0.47 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.87: HA PHE 47 + QD2 LEU 68 OK 87 100 88 100 2.6-9.3 1975/2.1=80, 3.0/2483=76...(10) HA PHE 47 - QD2 LEU 368 far 2 100 3 - 3.3-49.5 HA3 GLY 57 - QD2 LEU 368 far 0 97 0 - 9.9-43.0 HA VAL 77 - QD2 LEU 68 far 0 98 0 - 10.0-17.3 Violated in 13 structures by 0.89 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.79: HG2 GLN 71 + HA LEU 68 OK 79 99 100 80 2.0-5.4 271/2516=61, 2507/809=40 QB PRO 40 - HA LEU 68 far 4 78 5 - 4.5-12.4 HA ARG 44 - HA LEU 68 far 2 85 3 - 5.8-9.4 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.1-10.7 HA ARG 44 - HA LEU 368 far 0 85 0 - 9.2-75.3 Violated in 1 structures by 0.05 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 poor 11 99 25 44 4.4-8.1 317/2524=18, 305/2523=16...(5) Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 QG GLU 53 - HB3 LEU 368 far 0 85 0 - 7.3-59.1 QG GLU 53 - HB3 LEU 68 far 0 85 0 - 9.5-16.0 HG3 GLU 41 - HB3 LEU 68 far 0 76 0 - 9.5-16.5 HG3 MET 83 - HB3 LEU 68 far 0 78 0 - 9.7-14.4 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 - 9.0-17.0 QB GLU 54 - HB3 LEU 368 far 0 78 0 - 9.3-53.8 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 6 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 6.2-9.8 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.4-11.5 HB2 ARG 44 - HB2 LEU 368 far 0 92 0 - 7.6-72.3 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 2 99 3 - 5.6-8.1 ?HB3 LEU 73 - HA LEU 68 far 1 60 3 - 5.6-9.2 QB ALA 63 - HA LEU 68 far 0 65 0 - 7.4-9.8 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 7.7-12.2 HB2 ARG 44 - HA LEU 368 far 0 83 0 - 7.9-73.3 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 8.5-15.5 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 1 out of 8 assignments used, quality = 0.84: HB3 PHE 47 + QD1 LEU 68 OK 84 89 95 100 1.7-8.3 3.0/2486=86, 2508/2.1=82...(13) HB2 CYS 49 - QD1 LEU 68 poor 20 60 33 - 2.0-7.9 HD3 ARG 66 - QD1 LEU 68 far 7 93 8 - 5.2-8.4 HB3 PHE 92 - QD1 LEU 68 far 5 100 5 - 6.1-9.5 HB3 PHE 47 - QD1 LEU 368 far 4 89 5 - 3.1-47.9 HB2 CYS 49 - QD1 LEU 368 far 2 60 3 - 4.2-48.7 HD3 ARG 66 - QD1 LEU 368 far 0 93 0 - 8.4-45.2 HE2 LYS 80 - QD1 LEU 368 far 0 60 0 - 9.9-51.2 Violated in 7 structures by 0.43 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.92: HG2 GLN 64 + QD1 LEU 68 OK 92 99 95 98 3.1-6.6 1.8/2499=63, 3.5/929=46...(10) HG2 GLN 71 - QD1 LEU 68 poor 19 95 20 - 4.9-7.7 HA ARG 44 - QD1 LEU 68 far 12 93 13 - 1.5-9.1 QB PRO 40 - QD1 LEU 68 far 2 89 3 - 4.4-11.6 HA ARG 44 - QD1 LEU 368 far 0 93 0 - 7.5-46.0 HG2 GLN 64 - QD1 LEU 368 far 0 99 0 - 7.9-50.0 Violated in 3 structures by 0.16 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 2 out of 5 assignments used, quality = 0.99: HB3 PHE 50 + QD1 LEU 68 OK 97 100 98 100 1.9-5.4 2009=100, 2.5/279=97...(9) HB2 CYS 69 + QD1 LEU 68 OK 74 95 95 82 4.5-6.8 4.0/2515=65, 2547/306=41 HD3 ARG 44 - QD1 LEU 68 far 2 99 3 - 4.4-11.4 HB3 PHE 50 - QD1 LEU 368 far 0 100 0 - 7.8-52.1 HD3 ARG 44 - QD1 LEU 368 far 0 99 0 - 9.2-44.7 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 2 out of 6 assignments used, quality = 0.88: HG3 GLN 64 + QD1 LEU 68 OK 85 90 95 98 1.8-6.6 1.8/2497=80, 3.5/929=47...(8) HB3 CYS 69 + QD1 LEU 68 OK 21 97 25 85 5.1-7.0 4.0/2515=64, 2542/306=37 QB GLU 90 - QD1 LEU 68 far 2 65 3 - 6.1-10.0 HG3 GLN 64 - QD1 LEU 368 far 0 90 0 - 7.1-51.3 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 8.7-41.9 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 9.1-33.8 Violated in 4 structures by 0.05 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 5 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 368 far 2 85 3 - 4.9-33.7 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 5.6-10.9 HG3 GLU 41 - QD1 LEU 68 far 0 76 0 - 7.4-14.8 HG3 GLU 41 - QD1 LEU 368 far 0 76 0 - 9.6-39.2 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 8 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QB GLU 54 - QD1 LEU 368 far 0 78 0 - 6.2-29.4 HB2 GLU 113 - QD1 LEU 68 far 0 76 0 - 7.2-25.4 QB GLU 54 - QD1 LEU 68 far 0 78 0 - 7.3-14.0 HB2 GLU 41 - QD1 LEU 68 far 0 96 0 - 8.0-14.9 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 8.1-44.5 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 8.9-15.7 QG PRO 126 - QD1 LEU 368 far 0 63 0 - 9.5-17.5 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 12 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.1 3.1=100 QB ALA 63 - QD1 LEU 68 far 3 65 5 - 4.6-7.0 HB2 ARG 44 - QD1 LEU 68 far 2 83 3 - 3.2-11.1 QB ALA 63 - QD1 LEU 368 far 0 65 0 - 6.3-22.4 HB2 ARG 44 - QD1 LEU 368 far 0 83 0 - 6.6-44.4 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 6.8-9.7 QG ARG 108 - QD1 LEU 68 far 0 99 0 - 8.8-26.1 HB2 LEU 96 - QD1 LEU 68 far 0 78 0 - 8.8-13.2 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 8.9-15.9 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 9.0-14.5 QB ALA 117 - QD1 LEU 68 far 0 100 0 - 9.6-20.3 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 7 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 ARG 44 - QD2 LEU 368 far 0 92 0 - 5.3-44.4 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 5.6-11.9 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.8-9.3 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 8.1-15.2 QG ARG 108 - QD2 LEU 68 far 0 97 0 - 9.8-28.4 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 12 assignments used, quality = 0.21: QB ALA 43 + QD2 LEU 68 OK 21 87 28 86 2.5-7.8 1633=56, 2.1/1582=44...(4) QG ARG 66 - QD2 LEU 68 far 15 100 15 - 3.9-7.4 QG ARG 48 - QD2 LEU 368 far 2 65 3 - 3.4-32.6 HG LEU 45 - QD2 LEU 368 far 0 73 0 - 5.0-42.9 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 5.1-13.3 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.2-10.1 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 5.8-10.2 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 7.3-24.4 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.8-11.2 QG ARG 66 - QD2 LEU 368 far 0 100 0 - 8.6-30.2 QB ALA 43 - QD2 LEU 368 far 0 87 0 - 8.7-20.2 Violated in 19 structures by 2.67 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 46 - QD2 LEU 68 poor 10 71 35 39 2.1-7.0 1627/1633=26...(3) HB2 LEU 65 - QD2 LEU 68 far 5 100 5 - 4.0-7.1 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 4.7-6.8 QB ARG 46 - QD2 LEU 368 far 0 71 0 - 5.7-30.6 HB2 GLU 53 - QD2 LEU 368 far 0 73 0 - 8.5-49.3 HB2 GLU 53 - QD2 LEU 68 far 0 73 0 - 8.6-14.1 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.0-12.8 Violated in 19 structures by 1.28 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 2 out of 11 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 31 68 80 57 1.8-6.3 ~2497=19, ~2499=15...(7) QB GLN 71 - QD2 LEU 68 far 12 68 18 - 3.1-7.3 QG GLU 53 - QD2 LEU 368 far 0 93 0 - 7.0-33.1 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 7.2-12.2 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 8.2-12.7 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 8.4-33.2 HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 8.4-14.0 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 8.8-15.0 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 8.9-39.3 HB VAL 77 - QD2 LEU 68 far 0 71 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.92: HG2 GLN 71 + QD2 LEU 68 OK 83 100 88 95 3.1-6.1 2488/809=56, 3.5/281=52...(6) HG2 GLN 64 + QD2 LEU 68 OK 51 78 73 90 3.4-8.0 2497/2.1=53, ~2499=38...(7) HA ARG 44 - QD2 LEU 68 far 8 60 13 - 3.6-9.6 HA ARG 44 - QD2 LEU 368 far 0 60 0 - 6.8-46.1 Violated in 11 structures by 0.22 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 10 assignments used, quality = 0.47: HB3 PHE 47 + QD2 LEU 68 OK 47 65 73 100 1.8-9.0 1.8/2483=97, 2.4/2530=68...(16) HB2 CYS 49 - QD2 LEU 68 far 11 85 13 - 2.2-9.2 HD2 ARG 66 - QD2 LEU 68 far 5 65 8 - 5.3-10.1 HB3 PHE 47 - QD2 LEU 368 far 3 65 5 - 5.0-48.0 HB2 CYS 49 - QD2 LEU 368 far 2 85 3 - 3.9-48.7 HD3 ARG 66 - QD2 LEU 68 far 2 73 3 - 5.9-10.1 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 6.3-11.9 HD2 ARG 66 - QD2 LEU 368 far 0 65 0 - 8.6-46.0 HD3 ARG 66 - QD2 LEU 368 far 0 73 0 - 8.7-44.7 HE2 LYS 80 - QD2 LEU 368 far 0 85 0 - 10.0-51.9 Violated in 14 structures by 1.07 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.77: H PHE 50 + QD1 LEU 68 OK 77 83 95 98 2.3-5.6 778=69, 4.5/279=60...(6) QD PHE 92 - QD1 LEU 68 far 2 100 3 - 5.7-8.6 H PHE 50 - QD1 LEU 368 far 2 83 3 - 5.1-51.2 H LEU 96 - QD1 LEU 68 far 0 83 0 - 6.3-11.8 HZ PHE 92 - QD1 LEU 68 far 0 76 0 - 9.0-12.3 Violated in 14 structures by 0.48 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.92: QD PHE 50 + QD1 LEU 68 OK 92 100 93 100 1.8-5.2 279=100, 2.2/269=61...(11) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 5.4-10.1 QD PHE 50 - QD1 LEU 368 far 0 100 0 - 6.2-35.1 HD2 HIS 51 - QD1 LEU 368 far 0 87 0 - 7.3-52.7 Violated in 3 structures by 0.08 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.89: QE PHE 50 + QD1 LEU 68 OK 72 83 88 100 2.3-6.6 2.2/279=84, 269=79...(10) QD PHE 47 + QD1 LEU 68 OK 62 65 95 100 1.8-8.4 306=51, 3.7/2486=50...(18) QD PHE 47 - QD1 LEU 368 far 3 65 5 - 3.4-33.3 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 7.6-33.9 Violated in 1 structures by 0.13 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.94: H PHE 47 + QD1 LEU 68 OK 75 99 78 99 2.5-6.7 3.0/2486=80, 675/2496=51...(6) HE21 GLN 64 + QD1 LEU 68 OK 75 99 78 98 3.9-7.1 3.5/2497=57, 1.7/929=57...(8) H PHE 47 - QD1 LEU 368 far 2 99 3 - 5.0-47.2 HE21 GLN 64 - QD1 LEU 368 far 0 99 0 - 7.5-49.4 Violated in 11 structures by 0.21 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 6 assignments used, quality = 0.93: H GLN 64 + QD1 LEU 68 OK 93 97 98 98 4.0-5.8 907/2497=71...(7) H LEU 62 - QD1 LEU 68 poor 19 100 23 84 6.6-8.1 879/2497=52, 78/269=51...(4) H LEU 45 - QD1 LEU 68 far 5 99 5 - 4.0-10.1 H LEU 45 - QD1 LEU 368 far 0 99 0 - 7.3-44.3 H LEU 93 - QD1 LEU 68 far 0 92 0 - 8.3-10.6 H GLN 64 - QD1 LEU 368 far 0 97 0 - 9.6-48.7 Violated in 2 structures by 0.03 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.5-3.5 971=93, 2534/2.1=81...(11) H LEU 89 - QD1 LEU 68 far 0 85 0 - 7.2-10.8 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 4 assignments used, quality = 0.97: H CYS 69 + QD1 LEU 68 OK 97 98 100 99 3.3-4.7 959/971=59, 3.6/195=58...(10) H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.5-11.2 H GLU 60 - QD1 LEU 368 far 0 85 0 - 9.1-44.6 H GLY 39 - QD1 LEU 68 far 0 85 0 - 9.5-16.3 Violated in 15 structures by 0.20 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.90: H GLN 71 + HA LEU 68 OK 90 100 100 90 3.5-5.2 271/2488=57, 220/4.8=44...(5) Violated in 10 structures by 0.20 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 47 + HB2 LEU 68 OK 95 100 95 100 1.7-10.3 301=99, 2523/1.8=82...(15) QD PHE 47 - HB2 LEU 368 far 5 100 5 - 1.9-59.1 Violated in 1 structures by 0.27 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 5 assignments used, quality = 0.96: QE PHE 47 + HB2 LEU 68 OK 93 97 95 100 1.9-11.0 2.2/301=97, 2524/1.8=80...(12) H GLU 67 + HB2 LEU 68 OK 53 60 100 88 3.8-6.2 217/4.0=48, 2531/3.1=33...(7) H TRP 72 - HB2 LEU 68 far 14 95 15 - 5.0-8.1 QE PHE 47 - HB2 LEU 368 far 5 97 5 - 2.4-58.9 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 7.3-11.4 Violated in 3 structures by 0.06 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 - 7.8-12.5 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 1 assignment used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.4-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 47 + HB3 LEU 68 OK 95 100 95 100 1.5-10.7 301/1.8=96, 306/3.1=79...(14) QD PHE 47 - HB3 LEU 368 far 5 100 5 - 2.0-60.5 Violated in 1 structures by 0.33 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.86: QE PHE 47 + HB3 LEU 68 OK 86 90 95 100 2.5-12.1 2.2/2523=84, ~301=77...(13) H TRP 72 - HB3 LEU 68 far 15 99 15 - 4.0-7.8 QE PHE 47 - HB3 LEU 368 far 5 90 5 - 2.2-60.2 HZ2 TRP 72 - HB3 LEU 68 far 2 96 3 - 5.8-11.2 Violated in 2 structures by 0.35 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.1-3.6 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 7.8-12.6 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.3-4.0 4.2=100 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 9 assignments used, quality = 0.96: H GLU 67 + HG LEU 68 OK 85 99 88 98 3.4-6.9 217/2528=83, 956/2.1=63...(8) QE PHE 47 + HG LEU 68 OK 70 83 85 100 3.3-11.8 ~306=75, ~2530=65...(13) HH2 TRP 72 - HG LEU 68 far 5 96 5 - 5.6-12.0 QE PHE 47 - HG LEU 368 far 4 83 5 - 4.5-59.8 HH2 TRP 72 - QG PRO 38 far 2 97 3 - 6.4-17.1 HZ2 TRP 72 - QG PRO 38 far 2 76 3 - 6.1-19.3 HZ2 TRP 72 - HG LEU 68 far 2 74 3 - 6.7-13.0 H ILE 100 - QG PRO 38 far 2 68 3 - 5.9-33.5 QE PHE 47 - QG PRO 38 far 0 85 0 - 7.2-16.0 Violated in 6 structures by 0.10 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 1.7-4.3 2534/2.1=75, 971/2.1=66...(11) H LEU 89 - HG LEU 68 far 0 71 0 - 9.2-14.3 Violated in 5 structures by 0.07 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 5 assignments used, quality = 0.97: H GLY 39 + QG PRO 38 OK 84 85 100 99 1.7-3.0 640/2.0=67, 3.6/3=62...(12) H CYS 69 + HG LEU 68 OK 84 97 93 93 2.1-5.3 2515/2.1=66, 959/2528=43...(6) H GLY 39 - QG PRO 338 far 0 85 0 - 5.7-59.3 H GLY 39 - HG LEU 68 far 0 83 0 - 9.7-18.3 H CYS 69 - QG PRO 38 far 0 98 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 47 + QD2 LEU 68 OK 95 100 95 100 1.6-8.8 2.4/2483=91, 306/2.1=90...(19) QD PHE 47 - QD2 LEU 368 far 5 100 5 - 4.1-33.4 Violated in 4 structures by 0.23 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 2 out of 5 assignments used, quality = 0.94: QE PHE 47 + QD2 LEU 68 OK 85 100 85 100 2.1-9.0 2.2/2530=71, 4.4/2483=59...(20) H GLU 67 + QD2 LEU 68 OK 63 76 85 98 2.1-6.1 4.6/2534=51, 956=45...(12) H TRP 72 - QD2 LEU 68 far 8 85 10 - 4.4-8.1 QE PHE 47 - QD2 LEU 368 far 5 100 5 - 4.2-34.0 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 6.3-11.5 Violated in 7 structures by 0.17 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: H ARG 46 - QD2 LEU 68 far 16 89 18 - 4.6-9.2 H LEU 87 - QD2 LEU 68 far 0 98 0 - 6.2-11.4 H ARG 46 - QD2 LEU 368 far 0 89 0 - 6.5-45.3 Violated in 19 structures by 2.35 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.64: H PHE 47 + QD2 LEU 68 OK 52 90 58 100 2.9-7.7 4.0/2505=78, 3.0/2487=74...(10) HE21 GLN 64 + QD2 LEU 68 OK 25 87 33 87 4.4-8.8 920/2.1=59, ~929=49...(4) H PHE 47 - QD2 LEU 368 far 2 90 3 - 5.5-47.2 H ALA 95 - QD2 LEU 68 far 0 83 0 - 7.9-12.8 H GLY 57 - QD2 LEU 368 far 0 87 0 - 9.0-45.0 HE21 GLN 64 - QD2 LEU 368 far 0 87 0 - 9.4-48.7 Violated in 14 structures by 0.48 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 1.6-4.1 2.9/809=75, 970=67...(14) H LEU 89 - QD2 LEU 68 far 0 73 0 - 7.5-12.0 Violated in 2 structures by 0.03 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.90: H CYS 69 + QD2 LEU 68 OK 82 83 100 99 1.6-4.9 3.6/809=63, 2515/2.1=60...(11) H LEU 65 + QD2 LEU 68 OK 43 83 60 87 3.7-6.1 ~2485=34, ~2378=34...(12) HE ARG 44 - QD2 LEU 68 far 0 73 0 - 5.7-13.4 HE ARG 44 - QD2 LEU 368 far 0 73 0 - 7.5-44.4 Violated in 13 structures by 0.32 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.86: HB2 TRP 72 + HA CYS 69 OK 74 81 93 99 2.4-6.4 1.8/2553=71, 122/123=58...(7) HB2 PHE 47 + HA CYS 69 OK 46 65 78 91 2.3-13.2 ~200=38, ~2547=34...(7) HB2 PHE 47 - HA CYS 369 far 0 65 0 - 6.7-76.8 Violated in 5 structures by 0.07 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 - HA CYS 69 far 9 63 15 - 3.1-7.7 Violated in 19 structures by 2.08 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 5 assignments used, quality = 0.99: H TRP 72 + HA CYS 69 OK 94 95 100 100 2.9-4.0 247=94, 228/2553=48...(9) QE PHE 47 + HA CYS 69 OK 87 97 90 100 2.5-13.1 311/3.0=68, 91/3.0=62...(14) HZ2 TRP 72 - HA CYS 69 far 7 99 8 - 5.4-7.9 QE PHE 47 - HA CYS 369 far 5 97 5 - 2.6-56.3 H GLU 67 - HA CYS 69 far 0 60 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.98: H LEU 73 + HA CYS 69 OK 91 99 98 95 3.1-5.7 315/247=61, 4.0/2555=56...(6) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.2-3.6 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 8.1-17.4 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 3 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 - 7.4-9.4 H GLY 39 - HA CYS 69 far 0 83 0 - 9.4-18.5 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 11 assignments used, quality = 0.91: HA ARG 66 + HB3 CYS 69 OK 91 99 98 94 2.7-6.0 2546/1.8=72, 8158/986=34...(10) HD3 PRO 112 - HB3 CYS 69 far 18 100 18 - 4.3-37.7 HA LYS 80 - HB3 CYS 69 far 2 90 3 - 5.6-11.5 HA LEU 62 - HB3 CYS 69 far 2 71 3 - 5.5-10.8 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 6.7-11.4 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 7.2-10.0 HD3 PRO 112 - HB3 CYS 369 far 0 100 0 - 7.4-70.8 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 7.8-76.3 HA3 GLY 94 - HB3 CYS 69 far 0 87 0 - 8.0-15.5 HA GLU 113 - HB3 CYS 69 far 0 99 0 - 8.6-32.2 HA2 GLY 110 - HB3 CYS 69 far 0 95 0 - 9.9-38.6 Violated in 10 structures by 0.28 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.87: QD PHE 47 + HB3 CYS 69 OK 87 92 95 100 3.3-13.2 2.2/311=88, 2547/1.8=81...(13) QD PHE 47 - HB3 CYS 369 far 5 92 5 - 4.9-56.8 Violated in 5 structures by 0.54 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.99: H ARG 70 + HB3 CYS 69 OK 99 100 100 100 2.5-4.2 4.7=94, 194/986=68...(9) H GLU 41 - HB3 CYS 69 far 0 99 0 - 8.9-18.8 H ALA 115 - HB3 CYS 69 far 0 97 0 - 9.3-33.1 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.6 986=99, 984/1.8=85...(9) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 10 assignments used, quality = 0.97: HA ARG 66 + HB2 CYS 69 OK 97 99 100 98 2.8-5.6 2541/1.8=86...(12) HD3 PRO 112 - HB2 CYS 69 far 18 100 18 - 3.5-36.3 HA ARG 48 - HB2 CYS 69 poor 13 63 20 - 5.9-10.7 HA LEU 62 - HB2 CYS 69 far 4 71 5 - 6.2-9.7 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 6.6-77.6 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 6.7-13.1 HA GLU 113 - HB2 CYS 69 far 0 99 0 - 7.3-30.7 HA3 GLY 94 - HB2 CYS 69 far 0 87 0 - 7.4-15.2 HD3 PRO 112 - HB2 CYS 369 far 0 100 0 - 7.8-69.8 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 8.0-12.8 Violated in 5 structures by 0.11 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 47 + HB2 CYS 69 OK 94 99 95 100 2.7-11.9 2542/1.8=76, ~311=70...(15) QD PHE 47 - HB2 CYS 369 far 5 99 5 - 3.4-58.0 Violated in 2 structures by 0.35 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 5 assignments used, quality = 0.98: QE PHE 47 + HB3 CYS 69 OK 84 89 95 100 1.8-14.7 311=83, 2.2/2542=65...(11) HH2 TRP 72 + HB3 CYS 69 OK 76 96 88 90 3.5-7.7 2.5/188=58, ~213=42...(7) HZ2 TRP 72 + HB3 CYS 69 OK 48 81 78 77 4.1-7.0 188=55, ~200=25...(5) H GLU 67 - HB3 CYS 69 far 15 100 15 - 5.0-7.4 QE PHE 47 - HB3 CYS 369 far 4 89 5 - 3.8-58.1 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 4 out of 5 assignments used, quality = 0.99: QE PHE 47 + HB2 CYS 69 OK 84 89 95 100 2.3-13.3 311/1.8=83, 2.2/2547=69...(14) HH2 TRP 72 + HB2 CYS 69 OK 77 96 85 95 3.1-9.2 ~188=61, ~213=43, 200=41...(9) HZ2 TRP 72 + HB2 CYS 69 OK 46 81 63 91 3.7-8.0 188/1.8=76, 2.5/200=35...(9) H GLU 67 + HB2 CYS 69 OK 32 100 38 86 4.5-7.2 3.6/2546=56, 195/4.7=40...(6) QE PHE 47 - HB2 CYS 369 far 4 89 5 - 2.4-57.1 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.4-4.3 4.7=84, 2544/1.8=72...(11) H LEU 73 + HB2 CYS 69 OK 32 63 68 75 4.3-7.3 4.0/8276=57, 2539/3.0=22...(4) H GLU 41 - HB2 CYS 69 far 0 100 0 - 8.0-17.2 H ALA 115 - HB2 CYS 69 far 0 89 0 - 8.5-31.7 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.5 984=96, 986/1.8=85...(10) H GLY 39 - HB2 CYS 69 far 0 97 0 - 8.8-17.5 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 2 assignments used, quality = 0.92: HB3 TRP 72 + HA CYS 69 OK 92 97 95 100 2.7-6.2 2637=85, 228/247=69...(8) HD3 ARG 78 - HA CYS 69 far 0 100 0 - 9.3-17.3 Violated in 5 structures by 0.28 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.95: ?HB3 LEU 73 + HA CYS 69 OK 89 99 100 90 3.2-6.2 992/3.6=58, 2557/3.0=57 QG2 VAL 88 + HA CYS 69 OK 51 100 53 98 2.3-10.0 8235/3.0=66, 2561/3.0=46...(10) Violated in 4 structures by 0.10 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.60: ?HB3 LEU 73 + HA CYS 69 OK 60 100 60 100 3.2-6.2 8275/3.0=87, 8276/3.0=86...(8) QG1 VAL 88 - HA CYS 69 far 3 68 5 - 4.6-8.8 Violated in 18 structures by 1.30 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 5 assignments used, quality = 0.97: ?HB3 LEU 73 + HA CYS 69 OK 72 96 100 75 3.2-6.2 990/3.6=27, 2636/2638=19...(7) QD1 LEU 87 + HA CYS 69 OK 71 81 100 88 1.6-5.5 216/213=38, 209/123=34...(10) QD1 LEU 84 + HA CYS 69 OK 63 81 85 92 2.9-7.0 8323/3.0=65, 8321/3.6=46...(8) QD1 LEU 65 - HA CYS 69 far 7 99 8 - 5.2-8.8 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 7.2-13.3 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 = 0.92: ?HB3 LEU 73 + HB3 CYS 69 OK 80 99 100 81 2.4-5.0 2561/1.8=44, 2554/3.0=43 QG2 VAL 88 + HB3 CYS 69 OK 59 100 60 98 1.6-8.1 2429/2541=50, 316/311=48...(10) Violated in 3 structures by 0.03 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 CYS 69 OK 100 100 100 100 2.4-5.0 8276/1.8=99, 2555/3.0=89...(5) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 8.0-14.2 Violated in 7 structures by 0.14 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 84 + HB3 CYS 69 OK 91 100 98 93 2.0-4.9 8323/986=62...(8) QD1 LEU 87 + HB3 CYS 69 OK 86 100 100 86 1.6-3.3 2563/1.8=30, 318/311=22...(10) ?HB3 LEU 73 + HB3 CYS 69 OK 53 95 100 55 2.4-5.0 990/2544=25, 2556/3.0=24 QD1 LEU 65 - HB3 CYS 69 far 15 97 15 - 4.2-8.5 QD2 LEU 89 - HB3 CYS 69 far 2 99 3 - 5.3-11.2 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.2-12.9 QD2 LEU 45 - HB3 CYS 369 far 0 93 0 - 9.0-45.6 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.80: QG2 VAL 88 + HB2 CYS 69 OK 59 100 63 95 2.5-8.1 2429/2546=45...(9) ?HB3 LEU 73 + HB2 CYS 69 OK 52 99 63 84 2.8-6.3 2557/1.8=54, 2554/3.0=42 Violated in 10 structures by 0.33 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 CYS 69 OK 100 100 100 100 2.4-5.0 8276/1.8=99, 2555/3.0=90...(6) QG1 VAL 88 - HB3 CYS 69 far 12 68 18 - 3.4-7.8 QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 8.0-14.2 Violated in 7 structures by 0.14 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 3 out of 7 assignments used, quality = 0.99: QD1 LEU 84 + HB2 CYS 69 OK 88 100 93 95 2.3-6.4 8323/984=59, 8321/4.7=40...(10) QD1 LEU 87 + HB2 CYS 69 OK 84 100 100 85 1.6-4.2 2560/1.8=29, 205/200=25...(12) ?HB3 LEU 73 + HB2 CYS 69 OK 47 95 88 56 2.8-6.3 990/4.7=25, 2556/3.0=24 QD1 LEU 65 - HB2 CYS 69 poor 19 97 20 - 3.9-7.6 QD2 LEU 89 - HB2 CYS 69 far 2 99 3 - 5.7-11.4 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 7.7-11.8 QD2 LEU 45 - HB2 CYS 369 far 0 93 0 - 7.9-44.3 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 4 assignments used, quality = 0.76: ?HB3 LEU 73 + HB2 CYS 69 OK 67 100 68 100 2.8-6.3 8275/1.8=99, 2555/3.0=90...(9) QG1 VAL 88 + HB2 CYS 69 OK 26 68 45 84 3.2-7.3 2.1/2561=41, ~2557=23...(9) QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 8.4-13.4 QD1 LEU 118 - HB2 CYS 69 far 0 100 0 - 10.0-25.9 Violated in 16 structures by 0.63 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 1.9-4.4 5.1=100 HD3 PRO 109 - HD3 ARG 70 far 0 76 0 - 8.7-38.1 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 6 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.8 3.0=100 ?HB3 LEU 73 - HD3 ARG 70 poor 12 59 20 - 3.0-6.4 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 5.5-12.0 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.7-10.4 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.0-12.0 QG ARG 108 - HD3 ARG 70 far 0 100 0 - 7.1-37.4 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 84 + HD3 ARG 70 OK 87 100 88 100 2.2-6.5 2574/3.0=81, 2570/1.8=61...(14) ?HB3 LEU 73 + HD3 ARG 70 OK 70 95 80 92 3.0-6.4 2572/3.0=44, 2573/3.2=41...(9) QD1 LEU 87 - HD3 ARG 70 poor 6 100 25 26 3.0-9.1 990/2597=10, 957/2602=10...(5) QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 7.4-12.5 Violated in 12 structures by 0.27 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 10 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.6-3.0 3.0=100 QE MET 83 - HD3 ARG 70 far 9 63 15 - 3.2-8.4 ?HB3 LEU 73 - HD3 ARG 70 poor 6 29 20 - 3.0-6.4 QB LEU 84 - HD3 ARG 70 far 2 97 3 - 4.2-9.8 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 5.3-11.0 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 7.6-13.1 HG3 PRO 109 - HD3 ARG 70 far 0 100 0 - 8.1-37.0 HB2 LEU 62 - HD3 ARG 70 far 0 99 0 - 8.8-15.9 HB2 ARG 108 - HD3 ARG 70 far 0 87 0 - 9.0-39.9 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 2 out of 5 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.0-3.2 3.2=100 QG PRO 75 + HD3 ARG 70 OK 61 100 65 94 1.8-7.7 2576/1.8=28, 2.2/2590=23...(20) QB GLU 76 - HD3 ARG 70 lone 4 99 25 17 2.1-11.0 ~1009=8, 2685/2590=4...(4) QB GLN 82 - HD3 ARG 70 far 0 90 0 - 8.2-12.6 HB2 PRO 109 - HD3 ARG 70 far 0 99 0 - 8.5-37.7 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 2 out of 5 assignments used, quality = 0.81: QD1 LEU 84 + HD2 ARG 70 OK 74 100 75 99 2.5-7.3 2574/3.0=78...(12) ?HB3 LEU 73 + HD2 ARG 70 OK 24 95 28 93 2.0-6.9 2572/3.0=43, 2573/3.2=40...(7) QD1 LEU 87 - HD2 ARG 70 far 15 100 15 - 3.6-8.6 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 6.9-12.5 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 9.9-15.9 Violated in 17 structures by 0.69 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 70 far 7 58 13 - 2.0-6.9 HB3 ARG 78 - HD2 ARG 70 far 2 100 3 - 4.1-13.2 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.6-10.3 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 7.0-11.5 QG ARG 108 - HD2 ARG 70 far 0 100 0 - 8.0-37.4 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 2 out of 5 assignments used, quality = 0.96: QD1 LEU 84 + HG3 ARG 70 OK 85 89 95 100 1.8-5.2 2574/1.8=83, 2996/3.9=56...(14) ?HB3 LEU 73 + HG3 ARG 70 OK 74 82 98 92 3.3-5.3 2573/2.5=39, 2567/3.0=31...(11) QD1 LEU 87 - HG3 ARG 70 poor 18 89 20 - 4.9-8.1 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 6.2-11.9 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 8.1-15.2 Violated in 5 structures by 0.09 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 2 out of 13 assignments used, quality = 0.98: QD1 LEU 84 + QB ARG 70 OK 92 100 93 100 1.9-5.4 2996/2.5=79...(13) ?HB3 LEU 73 + QB ARG 70 OK 81 95 95 89 3.5-5.5 2572/2.5=41, 2567/3.2=30...(10) QD1 LEU 87 - QB ARG 70 poor 9 100 40 22 3.6-6.4 990/3.2=16, 277/4.0=3 QD1 LEU 65 - HB2 GLU 353 far 2 82 3 - 2.6-52.2 QD1 LEU 65 - HB2 GLU 53 far 2 82 3 - 4.3-11.6 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 6.3-9.4 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 7.2-13.1 QD1 LEU 87 - HB2 GLU 353 far 0 86 0 - 7.2-47.8 QD2 LEU 45 - HB2 GLU 353 far 0 77 0 - 9.0-41.8 QD2 LEU 45 - QB ARG 70 far 0 93 0 - 9.2-13.8 QD2 LEU 45 - QB ARG 370 far 0 93 0 - 9.2-31.8 QD2 LEU 45 - HB2 GLU 53 far 0 77 0 - 9.4-18.7 QD2 LEU 89 - HB2 GLU 353 far 0 85 0 - 9.6-51.3 Violated in 6 structures by 0.12 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.36: QD1 LEU 84 + HG2 ARG 70 OK 36 77 50 94 1.9-6.0 2996/3.9=47, 2572/1.8=34...(10) ?HB3 LEU 73 - HG2 ARG 70 far 10 70 15 - 4.0-6.7 QD1 LEU 87 - HG2 ARG 70 far 2 77 3 - 4.2-8.6 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 6.2-11.9 QD2 LEU 89 - HG2 ARG 70 far 0 76 0 - 8.5-16.1 Violated in 19 structures by 1.44 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 ARG 78 - HG2 ARG 70 far 2 77 3 - 3.6-12.0 HB3 LYS 80 - HG2 ARG 70 far 1 46 3 - 2.9-10.3 QG ARG 108 - HG2 ARG 70 far 0 77 0 - 6.5-37.8 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 7.3-9.8 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-3.4 3.2=100 QG PRO 75 + HD2 ARG 70 OK 60 100 65 92 2.4-8.0 2569/1.8=25, 2.2/2592=24...(20) QB GLU 76 - HD2 ARG 70 far 17 99 18 - 3.5-10.6 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.6-13.9 Violated in 1 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 9 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.3-2.9 3.0=100 ?HB3 LEU 73 - HD2 ARG 70 far 4 29 13 - 2.0-6.9 QB LEU 84 - HD2 ARG 70 far 2 97 3 - 4.2-10.2 QE MET 83 - HD2 ARG 70 far 2 63 3 - 1.8-9.4 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 5.7-11.7 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 6.2-13.9 HG3 PRO 109 - HD2 ARG 70 far 0 100 0 - 9.7-38.4 HB2 LEU 62 - HD2 ARG 70 far 0 99 0 - 9.8-15.9 HB2 ARG 108 - HD2 ARG 70 far 0 87 0 - 9.8-39.9 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.8-4.8 5.1=96, 1193/3.0=88...(17) HD3 PRO 109 - HD2 ARG 70 far 0 76 0 - 9.7-38.9 Violated in 0 structures by 0.00 A. Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A): 1 out of 9 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 70 poor 17 51 33 - 3.0-7.2 ?HB3 LEU 73 - HG3 ARG 70 poor 12 23 53 - 3.3-5.3 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 4.9-8.5 QD LYS 80 - HG3 ARG 70 far 0 89 0 - 5.0-10.1 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 6.5-11.5 HG3 PRO 109 - HG3 ARG 70 far 0 90 0 - 7.6-39.9 HB2 ARG 108 - HG3 ARG 70 far 0 73 0 - 7.9-40.8 HB2 LEU 62 - HG3 ARG 70 far 0 88 0 - 8.5-15.1 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 6 assignments used, quality = 0.95: 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 64 90 75 95 1.6-8.2 2.2/2682=34, 2.2/2678=33...(18) QB GLU 76 - HG3 ARG 70 poor 12 89 48 28 3.3-10.1 3.1/1009=15, 2685/2682=6...(5) HB2 PRO 109 - HG3 ARG 70 far 0 89 0 - 7.7-38.9 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 7.9-11.6 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 8.3-14.1 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 15 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.3 2.5=93, 1193/2.5=25...(14) QE MET 83 - QB ARG 70 poor 13 63 20 - 3.1-7.8 ?HB3 LEU 73 - QB ARG 70 poor 8 29 28 - 3.5-5.5 HB2 LEU 62 - HB2 GLU 353 far 2 85 3 - 3.6-83.8 QB LEU 84 - QB ARG 70 far 0 97 0 - 4.4-8.1 QD LYS 80 - QB ARG 70 far 0 100 0 - 4.6-9.9 HB2 ARG 108 - QB ARG 70 far 0 87 0 - 5.7-34.1 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 7.2-20.0 HB2 LEU 62 - HB2 GLU 53 far 0 85 0 - 7.3-13.9 HG3 PRO 109 - QB ARG 70 far 0 100 0 - 7.4-33.6 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 7.7-12.2 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 7.8-12.3 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 8.7-75.1 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.3-12.9 QB LEU 84 - HB2 GLU 353 far 0 82 0 - 9.6-60.5 Violated in 2 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 2 out of 9 assignments used, quality = 0.81: QG2 THR 56 + HB2 GLU 53 OK 75 77 98 100 1.8-5.5 2081/1.8=77, 2078/2.5=70...(16) ?HB3 LEU 73 + QB ARG 70 OK 26 88 98 30 3.5-5.5 1905/2.5=11, 998/995=8...(6) QG2 THR 56 - HB2 GLU 353 far 2 77 3 - 4.7-56.1 HB3 LEU 62 - HB2 GLU 353 far 2 72 3 - 4.4-84.2 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 6.3-11.9 HG3 GLN 91 - HB2 GLU 353 far 0 70 0 - 8.3-81.2 HB3 LEU 62 - HB2 GLU 53 far 0 72 0 - 8.5-14.6 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 8.6-13.4 HG3 GLN 91 - HB2 GLU 53 far 0 70 0 - 9.6-16.7 Violated in 2 structures by 0.03 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 2.0-3.2 3.2=100 HD3 PRO 75 + QB ARG 70 OK 78 97 80 100 2.0-6.7 2688/2.5=55, 1010=41...(24) QD ARG 74 - QB ARG 70 poor 18 65 28 - 1.9-7.4 HD3 ARG 108 - QB ARG 70 far 0 76 0 - 6.5-36.8 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 10 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.4 3.2=100 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 5.6-11.9 HA LEU 73 - QB ARG 70 far 0 100 0 - 5.8-7.1 HB2 PHE 50 - HB2 GLU 353 far 0 46 0 - 6.3-80.1 QD ARG 46 - QB ARG 70 far 0 73 0 - 6.3-12.6 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 6.4-83.0 QD ARG 46 - HB2 GLU 53 far 0 58 0 - 7.4-19.0 QD ARG 46 - QB ARG 370 far 0 73 0 - 7.5-42.1 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 8.3-12.2 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 8.5-13.2 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 4 assignments used, quality = 0.87: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.6-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 53 76 70 98 2.8-8.5 2678/1.8=41, 2688/3.9=39...(18) QD ARG 74 - HG2 ARG 70 poor 13 54 25 - 1.9-8.1 HD3 ARG 108 - HG2 ARG 70 far 0 42 0 - 7.8-42.4 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.3-2.9 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.1-8.9 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 7.4-16.1 HB2 PHE 50 - HG2 ARG 70 far 0 50 0 - 9.2-17.2 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 4 assignments used, quality = 0.96: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-2.8 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 75 89 85 99 1.9-7.1 2678=41, 1.8/2682=39...(21) QD ARG 74 - HG3 ARG 70 poor 9 65 43 32 1.9-7.3 5.1/2604=22, 2675/2682=6...(5) HD3 ARG 108 - HG3 ARG 70 far 0 51 0 - 6.5-43.4 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 4 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 5.6-7.5 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 8.0-16.4 QD ARG 46 - HG3 ARG 370 far 0 60 0 - 9.7-61.6 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.0-3.2 3.9=100 HD3 PRO 109 - HG3 ARG 70 far 0 73 0 - 7.6-40.0 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 7 assignments used, quality = 0.96: HD2 PRO 75 + HD3 ARG 70 OK 92 100 93 100 1.9-6.7 2682/3.0=57, 2592/1.8=56...(20) HA GLN 71 + HD3 ARG 70 OK 54 89 63 97 2.1-7.3 ~274=53, 3.0/273=47...(8) HB3 SER 111 - HD3 ARG 70 far 7 100 8 - 2.9-41.0 HA PRO 112 - HD3 ARG 70 far 0 90 0 - 6.7-36.9 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 6.7-14.0 HA GLN 91 - HD3 ARG 70 far 0 68 0 - 7.7-18.1 HA GLN 105 - HD3 ARG 70 far 0 78 0 - 9.1-32.6 Violated in 2 structures by 0.04 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 67 + HD3 ARG 70 OK 89 100 90 99 2.2-7.1 2593/1.8=85, 2.9/2602=57...(7) HA GLU 76 - HD3 ARG 70 poor 19 83 23 - 1.9-11.0 Violated in 6 structures by 0.35 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 6 assignments used, quality = 0.90: HD2 PRO 75 + HD2 ARG 70 OK 82 100 83 100 2.8-7.5 2682/3.0=51...(20) HA GLN 71 + HD2 ARG 70 OK 46 81 60 94 2.3-6.9 3.0/274=54, ~276=37...(8) HB3 SER 111 - HD2 ARG 70 far 5 99 5 - 4.7-41.0 HB3 SER 79 - HD2 ARG 70 far 2 100 3 - 5.9-14.1 HA PRO 112 - HD2 ARG 70 far 0 83 0 - 6.6-37.9 HA GLN 105 - HD2 ARG 70 far 0 68 0 - 9.1-32.6 Violated in 5 structures by 0.06 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.91: HA GLU 67 + HD2 ARG 70 OK 91 100 93 98 1.9-6.3 2591/1.8=70, 2.9/2601=55...(7) HA GLU 76 - HD2 ARG 70 far 4 73 5 - 3.1-12.6 HA LEU 86 - HD2 ARG 70 far 0 65 0 - 9.8-16.2 Violated in 4 structures by 0.26 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.91: HD2 PRO 75 + HG3 ARG 70 OK 84 89 95 100 1.5-7.1 2682=72, 1.8/2678=61...(22) HA GLN 71 + HG3 ARG 70 OK 43 56 83 94 3.3-6.5 ~285=50, ~276=46...(8) HB3 SER 111 - HG3 ARG 70 far 6 84 8 - 3.6-42.5 HB3 SER 79 - HG3 ARG 70 far 2 87 3 - 4.0-11.9 HA PRO 112 - HG3 ARG 70 far 0 58 0 - 6.1-39.6 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 = 0.86: HA GLU 67 + HG3 ARG 70 OK 86 89 98 100 2.3-6.0 2593/3.0=77, 2591/3.0=72...(8) HA GLU 76 - HG3 ARG 70 poor 10 60 43 41 3.8-11.8 3.0/1009=30, 252/2580=7...(4) Violated in 6 structures by 0.15 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 2 out of 3 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.0-5.2 2607/3.0=79, 989/3.2=70...(18) H LEU 73 + HD3 ARG 70 OK 38 60 70 91 3.9-7.0 4.6/2605=51, 319/5.1=31...(8) H ALA 115 - HD3 ARG 70 far 0 90 0 - 8.1-37.3 Violated in 2 structures by 0.01 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 - HD3 ARG 70 poor 17 68 25 - 5.9-10.7 H LEU 65 - HD3 ARG 70 far 0 81 0 - 8.2-12.9 HE ARG 44 - HD3 ARG 70 far 0 89 0 - 9.7-17.5 Violated in 20 structures by 2.50 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.8-5.2 2607/3.0=71, 989/3.2=67...(17) H LEU 73 + HD2 ARG 70 OK 41 76 60 90 4.0-7.2 4.6/2606=44, 319/5.1=35...(8) H ALA 115 - HD2 ARG 70 far 0 78 0 - 9.4-37.3 Violated in 1 structures by 0.00 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 poor 15 68 23 - 5.2-10.6 H LEU 65 - HD2 ARG 70 far 0 81 0 - 7.5-12.6 HE ARG 44 - HD2 ARG 70 far 0 89 0 - 8.2-16.4 Violated in 19 structures by 1.95 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 5 assignments used, quality = 0.54: H GLU 67 + HD2 ARG 70 OK 54 100 55 99 3.1-8.8 2.9/2593=73, 2602/1.8=71...(8) QE PHE 47 - HD2 ARG 70 far 5 90 5 - 6.0-18.4 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 6.7-13.2 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 7.6-13.2 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 7.9-55.7 Violated in 14 structures by 1.11 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.55: H GLU 67 + HD3 ARG 70 OK 55 100 55 100 4.5-9.3 2601/1.8=87, 2.9/2591=76...(8) QE PHE 47 - HD3 ARG 70 far 5 90 5 - 5.8-18.9 QE PHE 47 - HD3 ARG 370 far 0 90 0 - 7.9-54.6 HH2 TRP 72 - HD3 ARG 70 far 0 95 0 - 7.9-12.5 HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 8.5-12.8 Violated in 16 structures by 1.50 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.95: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.9-4.6 4.6=100 H LEU 73 + HG3 ARG 70 OK 44 49 100 92 3.8-5.6 4.6/2604=45, 319/3.9=35...(10) H ALA 115 - HG3 ARG 70 far 0 77 0 - 8.2-38.8 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 = 0.85: H ARG 74 + HG3 ARG 70 OK 85 87 98 100 2.4-6.0 3659/1.8=83, 2610/3.9=72...(17) Violated in 1 structures by 0.10 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.96: H ARG 74 + HD3 ARG 70 OK 96 99 98 100 2.0-5.9 997/3.0=72, 3659/3.0=71...(12) Violated in 7 structures by 0.27 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.97: H ARG 74 + HD2 ARG 70 OK 97 100 98 100 2.3-6.4 2605/1.8=80, 3659/3.0=79...(13) Violated in 16 structures by 0.59 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 1.9-4.7 3.2/2581=88, 4.6=81...(13) H ALA 115 - HG2 ARG 70 far 0 70 0 - 7.6-38.4 Violated in 13 structures by 0.22 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.74: H ARG 74 + HG2 ARG 70 OK 74 78 95 100 3.9-6.9 997/1.8=78, 314/1193=73...(10) Violated in 6 structures by 0.21 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.6-2.8 3.0=100 H ALA 115 - HA ARG 70 far 0 96 0 - 9.5-36.6 H GLU 41 - HA ARG 70 far 0 100 0 - 9.7-20.8 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 1.5-3.7 314=100, 289/319=43...(17) 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 5 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 10 81 13 - 1.8-7.5 HB2 LEU 68 - HG2 GLN 71 far 4 83 5 - 3.5-7.1 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.0-12.1 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 8.3-12.6 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 9 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 2.2-3.0 3.0=98, 2334/1.8=45...(13) HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 7.5-29.1 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 8.2-77.0 QB GLU 90 - HB3 GLN 364 far 0 74 0 - 8.6-58.8 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 8.8-75.1 HG2 GLU 113 - QB GLN 71 far 0 96 0 - 8.8-34.1 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 8.9-13.0 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 5.0-13.5 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 6.6-11.0 QB PRO 40 - HG3 GLN 371 far 0 76 0 - 8.7-51.8 QB PRO 40 - QG GLN 82 far 0 75 0 - 9.3-22.7 HG2 GLN 64 - HG3 GLN 71 far 0 95 0 - 9.9-13.5 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 8 63 13 - 5.0-8.6 ?HB3 LEU 73 - HG2 GLN 71 far 1 54 3 - 5.9-7.7 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 9.0-11.6 Violated in 20 structures by 1.53 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 0 63 0 - 6.0-9.3 QG ARG 74 - QG GLN 82 far 0 62 0 - 6.6-11.8 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 9.4-12.6 Violated in 20 structures by 2.33 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 6 80 8 - 3.9-11.4 QD1 LEU 93 - QG GLN 82 far 0 96 0 - 6.9-15.8 QG1 VAL 77 - HG3 GLN 71 far 0 81 0 - 7.7-14.0 QG1 VAL 88 - HG3 GLN 71 far 0 89 0 - 8.5-12.6 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 8.7-11.9 QD2 LEU 118 - QG GLN 82 far 0 98 0 - 10.0-27.0 Violated in 20 structures by 3.05 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 - HG2 GLN 71 lone 2 100 38 4 5.9-7.7 232/2622=4 QG1 VAL 88 - HG2 GLN 71 far 0 78 0 - 7.8-11.2 QG1 VAL 77 - HG2 GLN 71 far 0 68 0 - 8.3-14.2 Violated in 20 structures by 1.58 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 5 assignments used, quality = 0.00: HA PRO 75 - QG GLN 82 far 5 99 5 - 3.8-11.8 HA PRO 75 - HG3 GLN 71 far 0 99 0 - 7.7-12.6 HA PRO 75 - QG GLN 382 far 0 99 0 - 8.4-52.5 HA ARG 108 - QG GLN 82 far 0 65 0 - 9.2-35.6 HA GLN 107 - QG GLN 82 far 0 91 0 - 9.3-31.9 Violated in 20 structures by 3.51 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 2.1-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 2.3-4.6 2341/2.5=88, 2626/1.8=83...(5) QE PHE 47 - HG2 GLN 71 far 5 90 5 - 5.6-14.0 QE PHE 47 - HG2 GLN 371 far 2 90 3 - 5.6-54.8 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 8.4-11.2 Violated in 1 structures by 0.02 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.4 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.9-11.4 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.1-13.8 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.6-2.4 271=97, 272/1.8=73...(11) 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 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.98: H TRP 72 + HG3 GLN 71 OK 98 99 100 99 2.7-5.1 2341/2.5=85, 2622/1.8=73...(4) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.5-14.1 QE PHE 47 - HG3 GLN 371 far 0 90 0 - 7.1-53.9 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 8.1-11.7 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 8.3-11.8 Violated in 12 structures by 0.19 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 6 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.3-3.9 3.5=100 H GLN 82 + QG GLN 82 OK 60 65 100 93 1.9-3.8 4.2=71, 3.0/305=41...(7) H GLU 85 - QG GLN 82 far 7 100 8 - 4.2-6.8 H ALA 43 - HG3 GLN 71 far 2 87 3 - 5.0-11.6 H GLN 82 - QG GLN 382 far 0 65 0 - 7.2-54.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.4-13.8 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 1.9-3.6 272=87, 271/1.8=76...(8) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.1-9.5 H ARG 74 - QG GLN 82 far 0 65 0 - 7.8-11.3 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 2.2-2.9 3.2=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 6.6-11.4 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.2-12.1 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.2-3.5 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 7.0-10.2 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 7.4-10.8 QE PHE 47 - HA GLN 71 far 0 97 0 - 8.1-16.7 QE PHE 47 - HA GLN 371 far 0 97 0 - 8.1-53.3 H TRP 72 - HA GLN 82 far 0 52 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.84: H TRP 72 + QB GLN 71 OK 84 85 100 98 2.3-3.7 3.9=76, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 5 63 8 - 4.9-6.2 H GLU 67 - QB GLN 71 far 0 76 0 - 5.1-9.5 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 5.8-12.5 QE PHE 47 - HB3 GLN 364 far 0 90 0 - 5.9-59.9 QE PHE 47 - QB GLN 71 far 0 100 0 - 5.9-13.1 QE PHE 47 - QB GLN 371 far 0 100 0 - 6.4-36.0 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 7.7-10.2 Violated in 5 structures by 0.03 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 10 assignments used, quality = 0.95: QB ALA 43 + HB3 TRP 72 OK 95 100 95 100 1.8-10.4 1632/3.0=77, 223/3.9=62...(15) ?HB3 LEU 73 - HB3 TRP 72 poor 20 46 43 - 4.9-6.6 QG ARG 74 - HB3 TRP 72 far 3 63 5 - 5.4-9.1 QG ARG 48 - HB3 TRP 72 far 2 100 3 - 4.4-11.0 QB ALA 43 - HB3 TRP 372 far 2 100 3 - 5.0-45.7 HG LEU 45 - HB3 TRP 372 far 0 100 0 - 6.1-78.5 QG ARG 48 - HB3 TRP 372 far 0 100 0 - 7.2-58.1 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 8.0-14.1 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.7-11.9 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 9.8-15.7 Violated in 3 structures by 0.45 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.98: HG LEU 73 + HB3 TRP 72 OK 89 100 93 96 3.2-6.5 1936/2641=70...(8) ?HB3 LEU 73 + HB3 TRP 72 OK 83 98 100 85 4.9-6.6 2636/1.8=51, 754/2641=45...(6) QD1 LEU 45 - HB3 TRP 72 far 7 57 13 - 6.4-10.9 QD1 LEU 45 - HB3 TRP 372 far 1 57 3 - 6.1-50.5 Violated in 5 structures by 0.06 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 11 assignments used, quality = 0.93: QB ALA 43 + HB2 TRP 72 OK 93 97 95 100 1.8-10.8 2633/1.8=90, 1632/3.0=87...(11) ?HB3 LEU 73 - HB2 TRP 72 poor 14 46 30 - 4.9-6.7 QG ARG 48 - HB2 TRP 72 far 2 100 3 - 5.6-11.4 HG LEU 45 - HB2 TRP 372 far 2 100 3 - 6.2-77.1 QB ALA 43 - HB2 TRP 372 far 2 97 3 - 5.9-44.5 QG ARG 46 - HB2 TRP 72 far 2 63 3 - 5.8-14.4 QG ARG 46 - HB2 TRP 372 far 2 63 3 - 5.8-59.2 QG ARG 48 - HB2 TRP 372 far 0 100 0 - 6.4-56.7 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.3-15.1 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.4-12.3 QB ALA 95 - HB2 TRP 72 far 0 99 0 - 9.6-15.1 Violated in 1 structures by 0.41 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.95: ?HB3 LEU 73 + HB2 TRP 72 OK 81 97 98 85 4.9-6.7 2634/1.8=47, 754/2646=44...(5) HG LEU 73 + HB2 TRP 72 OK 72 99 75 97 3.2-7.5 1936/2646=70...(8) Violated in 6 structures by 0.15 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.94: HA CYS 69 + HB3 TRP 72 OK 94 97 98 100 2.7-6.2 2553=94, 2638/1.8=76...(8) Violated in 4 structures by 0.24 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.88: HA CYS 69 + HB2 TRP 72 OK 88 90 98 100 2.4-6.4 2637/1.8=82, 123/122=70...(7) Violated in 12 structures by 0.41 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 2.6-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.1-3.7 228=99, 229/1.8=87...(12) QE PHE 47 - HB3 TRP 72 far 2 89 3 - 5.0-13.8 QE PHE 47 - HB3 TRP 372 far 0 89 0 - 5.7-53.7 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.4 Violated in 1 structures by 0.01 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.98: H LEU 73 + HB3 TRP 72 OK 98 99 100 100 3.1-4.4 750=87, 2646/1.8=74...(9) H CYS 49 - HB3 TRP 72 far 0 63 0 - 8.4-12.1 H ARG 78 - HB3 TRP 72 far 0 65 0 - 8.9-15.4 H CYS 49 - HB3 TRP 372 far 0 63 0 - 9.1-78.0 Violated in 4 structures by 0.07 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.93: H ARG 74 + HB3 TRP 72 OK 85 95 90 100 5.4-7.5 2647/1.8=82, 993=81...(6) H GLN 71 + HB3 TRP 72 OK 53 60 100 88 4.2-6.1 4.6/228=73, ~2925=39...(4) Violated in 6 structures by 0.12 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.56: H ARG 44 + HB3 TRP 72 OK 56 63 93 96 2.9-13.1 3.6/2633=83, 647/3.9=45...(10) H ARG 44 - HB3 TRP 372 far 2 63 3 - 5.8-74.8 H ARG 48 - HB3 TRP 72 far 2 63 3 - 6.3-13.1 H ARG 48 - HB3 TRP 372 far 0 63 0 - 8.0-77.9 Violated in 4 structures by 0.60 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 2.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 4 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...(8) QE PHE 47 - HB2 TRP 372 far 2 89 3 - 5.3-52.2 QE PHE 47 - HB2 TRP 72 far 2 89 3 - 5.4-13.5 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.4 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 4 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.6-4.6 4.5=91, 2641/1.8=80...(9) H CYS 49 - HB2 TRP 372 far 0 63 0 - 8.1-76.4 H ARG 78 - HB2 TRP 72 far 0 65 0 - 8.1-16.6 H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.2-13.0 Violated in 11 structures by 0.05 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 3 assignments used, quality = 0.58: H ARG 74 + HB2 TRP 72 OK 58 98 60 99 5.0-7.8 291/229=75, 289/2646=74...(5) H ARG 48 - HB2 TRP 72 far 0 60 0 - 6.9-11.9 H ARG 48 - HB2 TRP 372 far 0 60 0 - 7.2-76.3 Violated in 19 structures by 1.30 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 2 out of 10 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 1.6-4.2 8123/2.9=85...(21) HB3 ARG 74 + HA LEU 73 OK 35 71 90 55 4.2-6.2 996/3.6=25, ~2669=22...(7) HG2 ARG 78 - HA LEU 73 far 10 100 10 - 4.6-13.7 HB2 LEU 86 - HA LEU 73 far 2 99 3 - 5.9-8.9 QB LEU 84 - HA LEU 73 far 2 89 3 - 6.2-8.2 HB3 GLU 41 - HA LEU 73 far 2 76 3 - 5.5-24.1 HG2 ARG 70 - HA LEU 73 far 2 63 3 - 6.1-8.9 HB2 ARG 108 - HA LEU 73 far 0 98 0 - 6.9-40.0 QB ARG 48 - HA LEU 373 far 0 97 0 - 8.6-59.6 QB ARG 48 - HA LEU 73 far 0 97 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-3.0 753/3.0=91, 1900/2.9=90...(11) QD2 LEU 87 + HA LEU 73 OK 55 65 93 91 3.4-5.9 3134/1783=44...(14) QD2 LEU 68 - HA LEU 73 far 0 100 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.70: QD1 LEU 86 + HA LEU 73 OK 70 92 78 98 3.9-6.4 3061=92, 3068/1783=64...(6) Violated in 20 structures by 1.21 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.4-3.0 3.0=100 HD2 PRO 112 - HB3 ARG 74 far 0 100 0 - 6.6-47.2 HA PHE 50 - HB3 GLU 41 far 0 93 0 - 9.5-17.6 HA GLN 64 - HB3 GLU 341 far 0 76 0 - 10.0-65.3 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 11 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 9 86 10 - 4.1-40.0 HD2 PRO 112 - HB2 ARG 74 far 2 100 3 - 5.0-46.3 HD2 PRO 112 - HB3 GLU 113 far 2 75 3 - 5.0-6.1 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 5.5-76.6 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 5.6-75.2 HA PHE 50 - HB3 GLU 413 far 0 71 0 - 6.5-72.2 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 7.4-14.3 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 7.6-31.9 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 8.9-74.0 HA ARG 74 - HB3 GLU 113 far 0 75 0 - 9.6-41.7 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 3 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 1.7-4.3 4.3=93, 1265/2.1=89...(7) HD2 PRO 112 - QD ARG 74 far 0 100 0 - 6.2-40.7 HA GLN 64 - QD ARG 74 far 0 87 0 - 7.5-14.9 Violated in 3 structures by 0.01 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 7 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.1-3.2 3.4=100 HD2 PRO 112 - QG ARG 74 far 2 100 3 - 4.8-39.8 HA GLN 64 - HG LEU 345 far 0 46 0 - 6.5-69.2 HA PHE 50 - HG LEU 345 far 0 60 0 - 8.5-73.5 HA PHE 50 - HG LEU 45 far 0 60 0 - 8.5-13.5 HA GLN 64 - HG LEU 45 far 0 46 0 - 8.5-19.2 HA GLN 64 - QG ARG 74 far 0 87 0 - 8.9-14.2 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 3 assignments used, quality = 0.38: HA ARG 70 + QG ARG 74 OK 38 57 85 78 1.9-6.6 3.6/286=47, 2610/4.2=31...(4) HD2 PRO 109 - QG ARG 74 far 2 92 3 - 5.8-36.5 HA MET 83 - QG ARG 74 far 0 90 0 - 6.2-9.8 Violated in 13 structures by 0.64 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 6 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 + QG ARG 74 OK 24 85 35 81 2.0-5.1 3.8/1265=33, 4.8=25...(8) HD2 ARG 44 - HG LEU 45 far 0 51 0 - 4.9-9.5 HD2 ARG 44 - HG LEU 345 far 0 51 0 - 6.8-75.2 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.4-17.2 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 9.7-56.0 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 8 assignments used, quality = 0.00: HG2 GLU 41 - QG ARG 74 far 2 99 3 - 6.0-21.6 HG2 GLU 41 - HG LEU 45 far 1 57 3 - 5.9-11.4 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 6.5-12.6 QB GLN 107 - QG ARG 74 far 0 71 0 - 7.2-31.7 HB VAL 88 - QG ARG 74 far 0 100 0 - 7.9-17.1 HB2 LEU 87 - HG LEU 45 far 0 60 0 - 8.0-15.9 HB2 LEU 87 - HG LEU 345 far 0 60 0 - 8.3-71.6 QG GLU 125 - HG LEU 345 far 0 43 0 - 8.8-33.3 Violated in 20 structures by 2.77 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 - QD ARG 74 far 0 95 0 - 7.0-12.2 QB GLN 107 - QD ARG 74 far 0 92 0 - 7.2-32.5 HG2 GLU 41 - QD ARG 74 far 0 100 0 - 8.0-21.1 HB VAL 88 - QD ARG 74 far 0 98 0 - 9.4-17.2 Violated in 20 structures by 4.74 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 ?HB3 LEU 73 - QD ARG 74 far 3 50 5 - 4.3-6.4 QG ARG 66 - QD ARG 74 far 0 100 0 - 4.8-12.0 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.0-12.3 QB ALA 43 - QD ARG 374 far 0 78 0 - 9.1-28.7 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 15 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 - QG ARG 74 poor 19 63 30 - 2.3-7.1 HB3 GLU 41 - HG LEU 45 far 4 58 8 - 3.3-9.1 HG LEU 84 - QG ARG 74 far 2 89 3 - 2.9-10.3 QB ARG 48 - HG LEU 45 far 2 44 5 - 4.1-7.5 HG LEU 87 - QG ARG 74 far 0 99 0 - 5.4-11.4 QB ARG 48 - HG LEU 345 far 0 44 0 - 6.0-57.1 HG3 PRO 112 - QG ARG 74 far 0 83 0 - 6.5-38.5 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 8.3-21.2 QB ARG 48 - QG ARG 374 far 0 85 0 - 8.5-40.8 HG LEU 86 - QG ARG 74 far 0 100 0 - 8.6-12.7 HG LEU 87 - HG LEU 345 far 0 58 0 - 8.8-72.0 HB3 GLU 41 - HG LEU 345 far 0 58 0 - 9.0-75.2 HG LEU 86 - HG LEU 45 far 0 59 0 - 9.4-18.2 HG LEU 87 - HG LEU 45 far 0 58 0 - 9.8-15.1 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 9 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 4 60 8 - 2.9-6.9 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 6.3-14.0 HB3 PRO 112 - QG ARG 74 far 0 93 0 - 6.4-36.7 HB3 GLU 113 - QG ARG 74 far 0 100 0 - 8.3-38.0 QB ARG 46 - HG LEU 345 far 0 60 0 - 8.3-56.7 QB ALA 61 - HG LEU 345 far 0 29 0 - 8.6-38.1 HB2 LEU 65 - QG ARG 74 far 0 73 0 - 8.8-15.7 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 1.9-3.4 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 69 73 100 94 1.8-5.1 1.8/2684=53, 4.8=47...(9) HD2 ARG 70 - HB3 ARG 74 far 12 68 18 - 4.4-9.3 HD2 ARG 44 - HB3 GLU 41 poor 5 74 28 24 3.6-10.7 ~650=19, 705/1343=6 HD3 PRO 75 - HB3 GLU 41 far 0 63 0 - 7.1-22.6 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 2 out of 11 assignments used, quality = 0.98: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.2 3.2=100 HD3 PRO 75 + HB2 ARG 74 OK 55 60 100 91 3.0-5.1 4.8=54, ~2684=52...(7) HA LEU 73 - HB2 ARG 74 poor 10 63 55 30 3.9-6.4 ~2669=14, 2648/1.8=9...(5) HD2 ARG 70 - HB2 ARG 74 poor 8 81 25 38 3.1-9.2 2606/4.0=25, 2592/4.8=16 QD ARG 74 - HB3 GLU 81 far 0 79 0 - 6.7-14.8 HD2 ARG 70 - HB3 GLU 113 far 0 54 0 - 7.0-37.4 HA LEU 73 - HB3 GLU 81 far 0 48 0 - 7.1-13.0 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 7.3-13.4 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 9.1-16.8 QD ARG 74 - HB3 GLU 113 far 0 68 0 - 9.5-38.4 HD3 PRO 75 - HB3 GLU 113 far 0 38 0 - 9.7-39.2 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 113 far 11 75 15 - 3.4-29.8 ?HB3 LEU 73 - HB2 ARG 74 far 3 50 5 - 3.5-6.2 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 5.6-56.0 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 6.1-14.0 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.1-15.3 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 6.3-14.0 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 7.0-45.8 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 7.3-12.4 QG ARG 74 - HB3 GLU 113 far 0 75 0 - 8.3-38.0 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 11 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 5 54 10 - 3.3-9.1 QB ALA 43 - HB3 GLU 341 far 2 68 3 - 3.2-44.8 ?HB3 LEU 73 - HB3 ARG 74 far 1 50 3 - 4.5-6.4 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 4.8-6.7 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.0-14.8 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 8.1-12.4 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 8.3-21.2 HG LEU 45 - HB3 GLU 341 far 0 54 0 - 9.0-75.2 QB ALA 95 - HB3 GLU 41 far 0 61 0 - 9.7-16.7 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 5 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 - 5.7-14.8 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.8-10.0 HB3 PRO 112 - HB3 ARG 74 far 0 93 0 - 8.9-43.8 QB ARG 46 - HB3 ARG 74 far 0 100 0 - 9.5-17.9 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 23 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 lone 2 63 33 10 3.2-7.3 996/4.0=5, 1641/4.8=4 HG3 PRO 112 - HB3 GLU 113 far 1 56 3 - 4.0-7.0 QE MET 83 - HB3 GLU 81 far 1 48 3 - 3.6-8.4 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 4.6-39.3 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.7-9.7 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 4.7-76.8 QB ARG 48 - HB3 GLU 413 far 0 57 0 - 4.9-48.1 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 5.2-10.4 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 5.7-14.8 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 6.8-76.0 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 7.1-36.4 HG3 PRO 112 - HB2 ARG 74 far 0 83 0 - 7.6-45.0 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 7.8-12.1 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 7.9-12.3 QE MET 83 - HB3 GLU 113 far 0 40 0 - 8.6-33.0 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 8.7-13.0 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 8.9-71.9 HG LEU 87 - HB3 GLU 113 far 0 73 0 - 9.2-34.1 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 9.3-69.0 QE MET 83 - HB3 GLU 413 far 0 40 0 - 9.3-38.4 HG LEU 86 - HB3 GLU 113 far 0 75 0 - 9.4-35.4 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 - QD ARG 74 far 0 73 0 - 8.2-12.4 Violated in 20 structures by 5.94 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.66: H LEU 73 + QD ARG 74 OK 56 89 98 65 3.5-5.6 289/5.1=54, 2707/2675=11...(5) H ARG 78 + QD ARG 74 OK 23 87 33 83 2.9-11.1 2673/2.1=64, 2672/3.2=32...(5) H ARG 108 - QD ARG 74 far 2 99 3 - 5.1-37.7 Violated in 5 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 - 5.3-8.8 Violated in 20 structures by 3.68 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.54: H TRP 72 + HA ARG 74 OK 54 93 78 75 4.8-7.4 291/3.0=70, 237/1265=15 H GLU 67 - HA ARG 74 far 0 63 0 - 7.5-11.6 QE PHE 47 - HA ARG 74 far 0 98 0 - 8.7-19.5 QE PHE 47 - HA ARG 374 far 0 98 0 - 9.3-54.4 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.6-10.9 Violated in 20 structures by 1.12 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.39: H ARG 78 + HB3 ARG 74 OK 39 97 50 81 4.0-10.1 2673/2.5=53, 296/1012=30...(7) H LEU 84 - HB3 ARG 74 far 0 97 0 - 6.3-9.4 H ARG 108 - HB3 ARG 74 far 0 83 0 - 7.1-43.1 Violated in 20 structures by 2.48 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.25: H ARG 78 + QG ARG 74 OK 25 100 30 83 4.4-10.4 2672/2.5=71, 301/4.8=26...(4) H ARG 108 - QG ARG 74 far 2 97 3 - 5.6-36.6 H LEU 84 - QG ARG 74 far 2 83 3 - 3.8-9.4 H CYS 49 - HG LEU 45 far 0 60 0 - 6.3-9.3 H CYS 49 - HG LEU 345 far 0 60 0 - 6.9-75.7 Violated in 20 structures by 2.72 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 3 assignments used, quality = 0.00: H SER 111 - QG ARG 74 far 3 68 5 - 3.2-39.4 H GLN 107 - QG ARG 74 far 0 87 0 - 8.0-34.8 HE21 GLN 107 - QG ARG 74 far 0 99 0 - 9.7-32.6 Violated in 18 structures by 10.15 A. Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 3 out of 4 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 58 83 73 96 1.9-6.7 3.0/2682=31, 1.8/2592=28...(18) QD ARG 74 + HD2 PRO 75 OK 43 97 48 93 1.9-5.9 3.2/2684=46, 2653/3.8=35...(13) HD2 ARG 44 - HD2 PRO 75 far 0 100 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 3 out of 5 assignments used, quality = 0.84: HG3 ARG 70 + HA PRO 75 OK 61 96 68 94 4.1-9.7 2682/3.6=41, 2678/3.6=40...(15) HB3 ARG 78 + HA PRO 75 OK 49 96 65 79 2.9-8.5 1645/1643=45...(4) ?HB3 LEU 73 + HA PRO 75 OK 22 57 68 57 4.7-7.7 1645/1643=23...(5) QG ARG 108 - HA PRO 75 far 5 96 5 - 4.0-38.5 QB ALA 63 - HA PRO 75 far 0 98 0 - 8.4-17.7 Violated in 8 structures by 0.35 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 2 out of 7 assignments used, quality = 0.85: HB3 ARG 74 + HD3 PRO 75 OK 73 76 100 96 1.8-5.1 2684/1.8=71, 4.8=47...(9) HG LEU 84 + HD3 PRO 75 OK 45 100 53 87 3.9-9.4 2.1/8315=57, ~3006=46...(6) HG LEU 87 - HD3 PRO 75 far 0 96 0 - 5.9-11.5 HB3 GLU 41 - HD3 PRO 75 far 0 71 0 - 7.1-22.6 HG3 PRO 112 - HD3 PRO 75 far 0 100 0 - 7.2-41.8 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 7.6-11.7 HG3 PRO 112 - HD3 PRO 375 far 0 100 0 - 8.3-70.1 Violated in 13 structures by 0.39 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 6 assignments used, quality = 0.95: HG3 ARG 70 + HD3 PRO 75 OK 92 100 93 100 1.9-7.1 2682/1.8=57, 3.9/2688=54...(22) ?HB3 LEU 73 + HD3 PRO 75 OK 35 58 95 63 1.6-5.0 2682/1.8=26, 997/2704=18...(7) HB3 ARG 78 - HD3 PRO 75 far 10 100 10 - 2.0-10.7 QG ARG 108 - HD3 PRO 75 far 7 100 8 - 2.8-37.6 QB ALA 63 - HD3 PRO 75 far 0 87 0 - 7.7-15.5 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 7.8-14.1 Violated in 3 structures by 0.10 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.98: HB2 LEU 73 + HD3 PRO 75 OK 94 95 100 100 1.9-5.2 1.8/2681=73, ~3264=69...(11) ?HB3 LEU 73 + HD3 PRO 75 OK 69 91 100 77 1.6-5.0 998/2704=39, 752/2703=35...(7) Violated in 1 structures by 0.03 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 84 + HD3 PRO 75 OK 87 100 88 100 1.6-6.3 3006/1.8=84, 8315=68...(15) ?HB3 LEU 73 + HD3 PRO 75 OK 84 95 95 93 1.6-5.0 2683/1.8=47, 2697/2.9=36...(12) QD1 LEU 87 - HD3 PRO 75 poor 20 100 20 - 3.7-8.3 QD2 LEU 89 - HD3 PRO 75 far 0 99 0 - 7.0-14.4 QD1 LEU 65 - HD3 PRO 75 far 0 98 0 - 8.3-13.7 Violated in 2 structures by 0.04 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.96: ?HB3 LEU 73 + HD3 PRO 75 OK 96 100 100 96 1.6-5.0 999/2704=86, 753/2703=42...(10) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 7.5-11.9 QD1 LEU 118 - HD3 PRO 75 far 0 100 0 - 8.2-31.2 QD2 LEU 118 - HD3 PRO 75 far 0 87 0 - 8.7-30.2 QD1 LEU 93 - HD3 PRO 75 far 0 100 0 - 9.2-17.8 Violated in 2 structures by 0.11 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.95: HG3 ARG 70 + HD2 PRO 75 OK 92 100 93 100 1.5-7.1 2678/1.8=55, 2594=54...(22) ?HB3 LEU 73 + HD2 PRO 75 OK 34 58 98 60 1.5-5.2 2678/1.8=26, 997/2706=18...(6) HB3 ARG 78 - HD2 PRO 75 far 7 100 8 - 3.5-10.0 QG ARG 108 - HD2 PRO 75 far 5 100 5 - 4.2-38.8 QB ALA 63 - HD2 PRO 75 far 0 87 0 - 7.9-15.2 HB3 LEU 68 - HD2 PRO 75 far 0 90 0 - 8.6-13.7 Violated in 1 structures by 0.10 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 2 out of 5 assignments used, quality = 0.98: ?HB3 LEU 73 + HD2 PRO 75 OK 89 96 98 95 1.5-5.2 2680/1.8=47, 2697/2.9=38...(11) QD1 LEU 84 + HD2 PRO 75 OK 79 93 85 100 1.6-5.7 3006=93, 8315/1.8=61...(13) QD1 LEU 87 - HD2 PRO 75 far 14 93 15 - 3.2-8.7 QD2 LEU 89 - HD2 PRO 75 far 0 90 0 - 8.2-15.0 QD1 LEU 65 - HD2 PRO 75 far 0 100 0 - 9.1-13.3 Violated in 1 structures by 0.01 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.73: HB3 ARG 74 + HD2 PRO 75 OK 73 76 100 96 1.6-4.8 4.8=51, 2677/1.8=47...(10) HG LEU 84 - HD2 PRO 75 far 15 100 15 - 3.2-8.1 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 5.5-10.6 HB3 GLU 41 - HD2 PRO 75 far 0 71 0 - 6.7-22.0 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 7.2-13.3 HG3 PRO 112 - HD2 PRO 75 far 0 100 0 - 7.6-42.8 HG3 PRO 112 - HD2 PRO 375 far 0 100 0 - 9.2-69.7 Violated in 16 structures by 0.54 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 7 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 68 89 78 99 2.0-6.4 2.5/2687=50, 2.5/2682=35...(22) QB GLU 76 + HD2 PRO 75 OK 58 100 65 90 3.9-6.9 3.1/310=41, 3.9/304=27...(10) HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 6.3-13.6 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 6.4-10.9 HB2 PRO 109 - HD2 PRO 75 far 0 100 0 - 8.3-39.9 HB2 GLU 113 - HD2 PRO 75 far 0 81 0 - 8.6-41.7 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 8 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 HG3 PRO 40 - HD2 PRO 75 far 2 87 3 - 4.8-23.3 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 5.9-11.4 HG2 PRO 109 - HD2 PRO 75 far 0 95 0 - 7.3-39.4 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 7.9-12.5 QB GLU 114 - HD2 PRO 75 far 0 81 0 - 8.3-36.9 HB2 PRO 112 - HD2 PRO 75 far 0 100 0 - 8.4-41.0 QB GLN 105 - HD2 PRO 75 far 0 100 0 - 9.3-30.3 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.95: HA ARG 70 + HD2 PRO 75 OK 95 100 95 100 1.6-5.9 2688/1.8=77...(15) HD3 PRO 109 - HD2 PRO 75 far 0 83 0 - 7.4-40.9 Violated in 5 structures by 0.16 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.91: HA ARG 70 + HD3 PRO 75 OK 91 99 93 100 1.5-6.6 2687/1.8=74...(16) HD3 PRO 109 - HD3 PRO 75 far 0 71 0 - 6.2-39.6 Violated in 6 structures by 0.37 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 7 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 11 76 15 - 3.5-7.7 HB3 SER 79 - HD3 PRO 75 far 5 100 5 - 3.1-10.5 HB3 SER 111 - HD3 PRO 75 far 0 99 0 - 6.3-42.5 HA PRO 112 - HD3 PRO 75 far 0 78 0 - 7.1-39.6 HA GLN 105 - HD3 PRO 75 far 0 63 0 - 9.4-32.4 HA ARG 46 - HD3 PRO 375 far 0 81 0 - 9.4-83.6 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 4 assignments used, quality = 0.00: HA ARG 108 - HD3 PRO 75 far 5 98 5 - 3.8-40.9 HA3 GLY 110 - HD3 PRO 75 far 2 68 3 - 3.8-43.9 HB2 SER 111 - HD3 PRO 75 far 0 100 0 - 5.8-44.0 HA GLN 107 - HD3 PRO 75 far 0 81 0 - 6.0-36.7 Violated in 19 structures by 7.85 A. Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 111 - HD2 PRO 75 far 2 100 3 - 5.0-45.1 HA ARG 108 - HD2 PRO 75 far 2 98 3 - 4.1-42.3 HA3 GLY 110 - HD2 PRO 75 far 2 68 3 - 4.9-45.2 HA GLN 107 - HD2 PRO 75 far 0 81 0 - 7.8-38.0 Violated in 20 structures by 8.40 A. 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 10 100 10 - 1.9-11.1 QB ARG 66 - HA PRO 75 far 2 99 3 - 4.9-13.3 Violated in 19 structures by 2.79 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 2 out of 7 assignments used, quality = 0.59: HB3 ARG 74 + HA PRO 75 OK 47 99 65 73 3.9-5.5 2684/3.6=35, 1012/3.5=29...(5) HG LEU 84 + HA PRO 75 OK 23 95 33 74 3.9-11.8 2.1/3007=56, ~2697=18...(5) HG LEU 87 - HA PRO 75 far 0 100 0 - 7.8-13.3 HG LEU 86 - HA PRO 75 far 0 100 0 - 8.0-13.9 HG3 PRO 112 - HA PRO 375 far 0 90 0 - 8.3-70.9 HG3 PRO 112 - HA PRO 75 far 0 90 0 - 8.6-43.8 HB3 GLU 41 - HA PRO 75 far 0 97 0 - 9.3-24.9 Violated in 20 structures by 0.86 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.58: QG2 VAL 77 + HA PRO 75 OK 58 95 75 82 3.8-6.8 1741/3.5=45, 1735/3.6=31...(6) ?HB3 LEU 73 - HA PRO 75 lone 8 100 53 15 4.7-7.7 2681/3.6=15 QG1 VAL 77 - HA PRO 75 far 5 100 5 - 4.7-7.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.1-11.6 QG1 VAL 88 - HA PRO 75 far 0 99 0 - 8.5-14.5 QQG VAL 104 - HA PRO 75 far 0 65 0 - 9.0-23.1 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 9.2-45.2 Violated in 14 structures by 0.62 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.92: QD1 LEU 84 + HA PRO 75 OK 78 98 80 100 2.9-8.5 3007=97, 3006/3.6=68...(11) ?HB3 LEU 73 + HA PRO 75 OK 63 96 70 94 4.7-7.7 2683/3.6=45, 2680/3.6=43...(10) QD1 LEU 87 - HA PRO 75 far 5 98 5 - 5.3-10.8 QD2 LEU 89 - HA PRO 75 far 0 97 0 - 8.8-17.4 QD1 LEU 65 - HA PRO 75 far 0 100 0 - 9.9-16.4 Violated in 4 structures by 0.35 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.31: HB2 LYS 80 + QB PRO 75 OK 31 100 58 54 1.8-10.9 3.3/2879=26...(4) QB ARG 66 - QB PRO 75 lone 1 99 23 4 2.5-12.1 2427/2697=4 HB3 PRO 109 - QB PRO 75 far 0 89 0 - 8.0-35.6 QB ALA 61 - QB PRO 75 far 0 73 0 - 9.7-17.3 Violated in 17 structures by 2.14 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.91: QD1 LEU 84 + QB PRO 75 OK 78 98 80 99 1.7-7.5 3007/2.2=71, 3006/2.9=68...(10) ?HB3 LEU 73 + QB PRO 75 OK 60 96 73 87 3.8-6.9 2683/2.9=44, 2680/2.9=42...(6) QD1 LEU 87 - QB PRO 75 lone 0 98 23 1 3.4-9.2 QD2 LEU 89 - QB PRO 75 far 0 97 0 - 7.2-15.2 QD1 LEU 65 - QB PRO 75 far 0 100 0 - 7.4-14.5 QD2 LEU 45 - QB PRO 75 far 0 85 0 - 9.8-15.8 Violated in 4 structures by 0.34 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 5 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 - QG PRO 75 far 2 78 3 - 5.6-32.5 HA GLN 107 - HG LEU 93 far 2 73 3 - 4.1-17.8 HA GLN 107 - HG LEU 393 far 0 73 0 - 7.1-72.6 HA ARG 123 - HG LEU 393 far 0 71 0 - 8.5-67.8 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 2 out of 20 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 OK 29 58 60 83 2.1-13.3 3.0/1217=30, ~3295=29...(7) HA PRO 112 - HG LEU 93 far 13 73 18 - 2.9-23.1 HA GLN 71 - QG PRO 75 far 11 76 15 - 2.6-8.6 HB3 SER 79 - QG PRO 75 far 7 100 8 - 2.7-10.2 HA PHE 92 - HG LEU 93 far 5 94 5 - 5.2-7.2 HB3 SER 111 - HG LEU 93 far 2 95 3 - 4.2-25.6 HA PRO 112 - HG LEU 393 far 2 73 3 - 4.1-78.1 HA GLN 105 - HG LEU 393 far 1 58 3 - 2.7-78.2 HA ILE 100 - HG LEU 93 far 0 94 0 - 5.7-13.9 HB3 SER 111 - QG PRO 75 far 0 99 0 - 5.7-37.7 HA PRO 112 - QG PRO 75 far 0 78 0 - 6.0-35.0 QA GLY 121 - HG LEU 393 far 0 66 0 - 6.7-48.8 HA GLN 105 - QG PRO 75 far 0 63 0 - 7.1-28.9 HB3 SER 111 - HG LEU 393 far 0 95 0 - 7.4-78.9 HA ILE 100 - HG LEU 393 far 0 94 0 - 8.0-74.9 HA PRO 112 - QG PRO 375 far 0 78 0 - 9.2-50.5 HA ARG 46 - QG PRO 375 far 0 81 0 - 9.2-64.2 HB3 SER 111 - QG PRO 375 far 0 99 0 - 9.5-51.7 HA PHE 92 - HG LEU 393 far 0 94 0 - 9.5-78.8 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.98: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-3.5 2.9=100 HD3 ARG 70 + QB PRO 75 OK 38 71 55 99 3.5-8.9 ~2592=32, ~2576=29...(19) QD ARG 74 - QB PRO 75 poor 20 99 20 - 2.9-7.5 HD2 ARG 44 - QB PRO 75 far 0 99 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 3 out of 4 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 59 83 73 99 1.8-7.7 1.8/2576=35, 2569=31...(22) QD ARG 74 + QG PRO 75 OK 21 97 25 87 3.5-7.0 ~2684=37, ~2677=23...(11) HD2 ARG 44 - QG PRO 75 far 0 100 0 - 8.2-15.9 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 2 assignments used, quality = 0.97: H LEU 73 + HD3 PRO 75 OK 97 100 98 100 2.0-4.9 2707/1.8=86, 289/2704=75...(9) H ARG 108 - HD3 PRO 75 far 4 76 5 - 3.7-38.3 Violated in 3 structures by 0.21 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 1.5-3.7 2706/1.8=76, 4.8=62...(16) Violated in 1 structures by 0.01 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 2.7-5.6 310/1.8=93, 2719/2.2=86...(11) Violated in 4 structures by 0.04 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 1.1-3.6 313=78, 2704/1.8=76...(15) Violated in 1 structures by 0.03 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.96: H LEU 73 + HD2 PRO 75 OK 96 100 98 98 2.2-5.4 2703/1.8=73, 289/2706=70...(8) H ARG 108 - HD2 PRO 75 far 4 76 5 - 4.7-39.7 Violated in 5 structures by 0.23 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.82: H ARG 78 + HA PRO 75 OK 66 83 88 91 2.7-5.9 1738/2694=47, 296/3.5=46...(6) H LEU 84 + HA PRO 75 OK 46 100 58 81 3.9-10.8 3025/3007=58...(4) Violated in 6 structures by 0.24 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 2.2-3.5 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 9 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 1.8-4.4 3294/2.1=61, 765/3.0=58...(12) H LEU 62 - HG LEU 393 far 0 85 0 - 5.6-80.6 H GLN 64 - HG LEU 393 far 0 95 0 - 7.4-78.4 H GLN 64 - QG PRO 75 far 0 99 0 - 8.3-16.4 HE1 HIS 51 - QG PRO 375 far 0 78 0 - 8.4-57.2 H LEU 62 - HG LEU 93 far 0 85 0 - 8.7-13.3 H LEU 45 - QG PRO 75 far 0 71 0 - 8.9-15.5 HE1 HIS 51 - HG LEU 393 far 0 73 0 - 9.0-80.0 H LEU 62 - QG PRO 75 far 0 90 0 - 9.9-18.7 Violated in 8 structures by 0.11 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 2.0-4.5 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): 4 out of 13 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 1.9-3.2 3.2=70, 3467/1.8=31...(18) QQG VAL 104 + HG13 ILE 100 OK 28 92 48 63 3.0-5.9 2.3/3480=25...(11) QD1 LEU 122 + HG13 ILE 100 OK 21 87 68 35 1.7-10.5 4005/424=13, 4013/1.8=9...(7) QD2 LEU 122 - HG13 ILE 100 lone 6 85 40 18 2.7-11.6 ~4013=5, 425/424=3...(7) QD1 ILE 100 - HG13 ILE 400 far 5 99 5 - 2.8-51.4 QG2 ILE 100 - HG13 ILE 400 far 5 95 5 - 3.8-50.5 QD2 LEU 118 - HG13 ILE 100 far 5 63 8 - 3.2-12.1 QQG VAL 104 - HG13 ILE 400 far 5 92 5 - 3.7-33.1 QD1 LEU 122 - HG13 ILE 400 far 4 87 5 - 3.1-48.5 QD2 LEU 122 - HG13 ILE 400 far 2 85 3 - 4.0-46.8 QG1 VAL 88 - HG13 ILE 100 far 0 83 0 - 7.2-14.8 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 8.8-48.0 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 7 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 15 99 15 - 3.5-11.9 HG12 ILE 100 - QD1 ILE 400 far 5 100 5 - 3.5-50.7 HB3 LEU 122 - QD1 ILE 400 far 2 99 3 - 3.9-46.9 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 8.6-12.8 QG ARG 66 - QD1 ILE 100 far 0 90 0 - 9.4-14.6 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 9.4-21.0 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 3 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG13 ILE 100 - QD1 ILE 400 far 5 99 5 - 2.8-51.4 HG3 LYS 80 - QD1 ILE 100 far 0 100 0 - 10.0-24.3 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 5 assignments used, quality = 0.00: QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 6.1-10.3 QD1 LEU 65 - QD1 ILE 400 far 0 98 0 - 7.3-18.9 QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 7.5-12.3 QD2 LEU 89 - QD1 ILE 400 far 0 71 0 - 8.8-18.6 QD1 LEU 84 - QD1 ILE 100 far 0 76 0 - 9.6-16.3 Violated in 20 structures by 4.93 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 1 out of 16 assignments used, quality = 0.47: QB GLU 99 + QD1 ILE 100 OK 47 85 63 90 1.9-6.2 ~2230=27, 3474/2.1=26...(15) HB3 PRO 58 - QD1 ILE 100 poor 17 97 23 79 2.2-8.7 2.3/8116=48...(12) HB2 GLN 101 - QD1 ILE 100 far 17 99 18 - 3.4-6.9 HG3 GLN 101 - QD1 ILE 100 far 17 96 18 - 2.7-8.1 QB GLU 99 - QD1 ILE 400 poor 7 85 28 29 1.8-34.3 ~3477=5, ~3475=4...(11) HB2 GLN 101 - QD1 ILE 400 far 5 99 5 - 3.0-47.2 HG3 GLN 101 - QD1 ILE 400 far 5 96 5 - 4.2-49.3 HB3 PRO 58 - QD1 ILE 400 far 2 97 3 - 3.7-49.2 QB GLN 105 - QD1 ILE 400 far 1 57 3 - 3.2-32.5 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 5.6-9.5 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 6.0-13.3 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 6.5-13.6 QG PRO 38 - QD1 ILE 100 far 0 85 0 - 7.8-27.7 HB2 GLU 125 - QD1 ILE 400 far 0 99 0 - 9.0-45.6 HB3 PRO 38 - QD1 ILE 100 far 0 92 0 - 9.3-29.2 QG PRO 126 - QD1 ILE 400 far 0 100 0 - 9.5-27.8 Violated in 12 structures by 1.02 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 13 assignments used, quality = 0.95: HG2 PRO 97 + QD1 ILE 100 OK 92 97 95 100 1.8-4.2 2.3/2728=52, 2.3/2727=34...(32) HB VAL 119 + QD1 ILE 100 OK 36 73 68 73 1.6-12.0 3.0/2730=36, ~1610=27...(7) HG2 PRO 97 - QD1 ILE 400 poor 7 97 28 24 1.8-50.6 2.3/2727=5, 3385=4...(10) HB VAL 119 - QD1 ILE 400 far 2 73 3 - 3.5-50.3 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.5-12.3 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 6.5-11.4 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 6.5-16.1 HB VAL 88 - QD1 ILE 100 far 0 60 0 - 8.0-16.0 QB GLN 107 - QD1 ILE 400 far 0 100 0 - 8.2-33.5 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 9.1-29.6 HB2 PRO 126 - QD1 ILE 400 far 0 87 0 - 9.1-42.0 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 9.6-17.2 HB2 PRO 38 - QD1 ILE 100 far 0 65 0 - 9.7-30.4 Violated in 1 structures by 0.04 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.90: HB2 PRO 97 + QD1 ILE 100 OK 90 97 93 100 1.8-5.7 3.0/2728=68, 2.3/2726=62...(29) HB2 PRO 97 - QD1 ILE 400 poor 13 97 33 42 1.8-51.4 3395/2.1=8, 3458/3.2=7...(13) HB3 PHE 50 - QD1 ILE 100 far 0 78 0 - 8.7-14.2 Violated in 6 structures by 0.21 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 2 out of 7 assignments used, quality = 0.98: HD3 PRO 97 + QD1 ILE 100 OK 97 100 98 100 1.7-4.4 2.3/2726=43...(32) QD ARG 103 + QD1 ILE 100 OK 21 99 30 70 2.0-6.8 3551/2732=24...(17) HD3 PRO 97 - QD1 ILE 400 poor 20 100 20 - 3.3-48.9 QD ARG 103 - QD1 ILE 400 far 7 99 8 - 1.9-32.5 QD ARG 124 - QD1 ILE 100 far 2 89 3 - 4.7-13.3 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 7.9-26.1 HB2 PHE 50 - QD1 ILE 100 far 0 81 0 - 8.7-13.2 Violated in 9 structures by 0.14 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.57: QD ARG 123 + QD1 ILE 100 OK 57 100 68 84 1.9-12.9 4040/3485=30...(10) QD ARG 123 - QD1 ILE 400 far 5 100 5 - 2.9-33.0 Violated in 11 structures by 1.99 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.69: HA VAL 119 + QD1 ILE 100 OK 69 92 83 92 2.0-11.6 3948/3472=40, ~1610=35...(11) HA VAL 119 - QD1 ILE 400 far 5 92 5 - 5.8-50.0 Violated in 6 structures by 0.64 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 16 assignments used, quality = 0.96: HD2 PRO 97 + QD1 ILE 100 OK 95 100 95 100 2.0-5.0 1.8/2728=65, 3375/2.1=51...(33) HD3 PRO 58 + QD1 ILE 100 OK 24 100 28 88 3.9-8.8 2.3/8116=61...(9) HA GLU 54 - QD1 ILE 100 poor 19 92 35 60 1.8-10.3 2183/3485=38...(5) HD3 PRO 98 - QD1 ILE 100 poor 15 85 35 51 3.9-7.4 3.8/2727=31, 245/5.0=9...(8) HD3 PRO 98 - QD1 ILE 400 far 15 85 18 - 2.4-51.4 HD2 PRO 97 - QD1 ILE 400 poor 7 100 28 24 3.0-48.7 3.0/2727=6, 3412=4...(9) HA GLU 54 - QD1 ILE 400 far 5 92 5 - 4.4-50.6 HA VAL 104 - QD1 ILE 100 far 4 85 5 - 3.2-7.6 HD3 PRO 58 - QD1 ILE 400 far 2 100 3 - 2.0-51.6 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 5.3-50.3 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 5.9-16.1 HA3 GLY 94 - QD1 ILE 400 far 0 63 0 - 6.5-43.3 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 7.6-24.4 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 7.7-13.9 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 8.0-11.8 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.3-16.1 Violated in 14 structures by 0.32 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.98: HA ILE 100 + QD1 ILE 100 OK 98 99 100 100 1.9-4.1 424/2.1=60, 1617/3.0=59...(23) HA ILE 100 - QD1 ILE 400 far 12 99 13 - 3.4-51.8 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 6.3-10.3 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 8.0-44.1 HA GLU 90 - QD1 ILE 100 far 0 85 0 - 9.3-14.0 Violated in 8 structures by 0.17 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.0-4.2 3.9=93, 2732/2.1=76...(21) HA ILE 100 - HG13 ILE 400 far 7 93 8 - 4.7-82.0 Violated in 2 structures by 0.03 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 2.4-4.4 1005=97, 1011/1.8=90...(9) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.8 3.1=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.5 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 6 assignments used, quality = 0.98: HG3 GLU 76 + HA GLU 76 OK 98 100 100 98 2.6-3.9 1.8/2744=69, 2747=63...(7) HG3 GLU 85 - HA GLU 76 far 2 60 3 - 4.3-17.0 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 5.5-23.2 HG3 GLU 114 - HA GLU 76 far 0 87 0 - 5.8-45.6 HG2 GLU 41 - HA GLU 76 far 0 63 0 - 7.6-24.8 QB GLN 107 - HA GLU 76 far 0 97 0 - 9.2-36.6 Violated in 19 structures by 0.24 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 99 2.4-3.8 2748=88, 1.8/2743=75...(8) HG2 GLU 114 - HA GLU 76 far 2 100 3 - 4.6-46.7 HG2 GLU 85 - HA GLU 76 far 2 100 3 - 4.6-16.3 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 6.4-14.8 HG2 GLU 67 - HA GLU 76 far 0 85 0 - 8.6-18.3 Violated in 17 structures by 0.17 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 7 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 40 - QB GLU 76 far 4 81 5 - 3.9-22.7 HG3 GLU 114 - QB GLU 76 far 2 87 3 - 4.7-39.9 HG3 GLU 85 - QB GLU 76 far 0 60 0 - 4.9-16.1 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 6.2-21.9 QB GLN 107 - QB GLU 76 far 0 97 0 - 9.1-31.1 HB2 LEU 89 - QB GLU 76 far 0 78 0 - 9.7-19.1 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 5 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.5 2.5=100 HG2 GLU 114 - QB GLU 76 far 2 100 3 - 4.8-40.2 HG2 GLU 81 - QB GLU 76 far 0 73 0 - 5.6-14.8 HG2 GLU 85 - QB GLU 76 far 0 100 0 - 5.6-15.8 HG2 GLU 67 - QB GLU 76 far 0 85 0 - 8.6-17.3 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 10 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.6-3.9 2743=100, 2744/1.8=86...(7) HA LEU 118 - QG GLU 125 far 6 81 8 - 5.3-14.4 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 6.2-20.5 HA ARG 103 - QG GLU 425 far 0 71 0 - 6.4-55.3 HA ARG 103 - QG GLU 125 far 0 71 0 - 6.9-18.5 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 6.9-15.8 HA LEU 86 - HG3 GLU 76 far 0 99 0 - 7.0-18.7 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 8.1-24.7 HA LEU 118 - QG GLU 425 far 0 81 0 - 9.6-56.2 HA GLU 60 - QG GLU 125 far 0 50 0 - 9.7-23.0 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 4 assignments used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.4-3.8 2744=99, 2743/1.8=79...(8) HA3 GLY 39 - HG2 GLU 76 far 0 93 0 - 6.5-25.8 HA GLU 67 - HG2 GLU 76 far 0 92 0 - 8.3-15.3 HA LEU 86 - HG2 GLU 76 far 0 99 0 - 8.7-18.1 Violated in 15 structures by 0.06 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 12 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 QG GLN 105 - QG GLU 125 far 0 80 0 - 4.7-17.7 QG GLN 105 - QG GLU 425 far 0 80 0 - 5.0-33.1 HG2 GLU 85 - HG3 GLU 76 far 0 100 0 - 5.5-18.7 HG2 GLU 114 - HG3 GLU 76 far 0 100 0 - 5.9-44.8 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 6.1-55.8 HG2 GLU 60 - QG GLU 125 far 0 74 0 - 7.2-22.7 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 7.8-20.3 HG2 GLN 101 - QG GLU 425 far 0 64 0 - 8.4-51.5 HG2 GLU 81 - HG3 GLU 76 far 0 73 0 - 8.7-17.5 HG2 GLU 114 - QG GLU 125 far 0 82 0 - 9.8-22.2 HB2 PRO 58 - QG GLU 125 far 0 83 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 6 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 2 81 3 - 2.4-26.4 HG3 GLU 114 - HG2 GLU 76 far 0 87 0 - 5.0-46.0 HG3 GLU 85 - HG2 GLU 76 far 0 60 0 - 5.8-18.5 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 6.4-26.0 HB2 LEU 89 - HG2 GLU 76 far 0 78 0 - 9.7-21.0 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 19 assignments used, quality = 1.00: QG2 VAL 77 + HG3 GLU 76 OK 99 100 100 100 1.9-4.5 8159=66, 1731/2.5=61...(10) QG1 VAL 77 + HG3 GLU 76 OK 90 93 98 99 1.9-4.8 2779/1.8=79, 2.1/8159=52...(8) QD2 LEU 122 - QG GLU 125 far 5 60 8 - 3.1-9.4 QD1 LEU 122 - QG GLU 125 far 3 62 5 - 4.5-10.2 QD2 LEU 86 - HG3 GLU 76 far 2 100 3 - 2.9-15.2 ?HB3 LEU 73 - HG3 GLU 76 far 2 100 3 - 4.8-12.3 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.5-12.3 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 5.8-31.4 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 5.8-13.4 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 6.2-29.4 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.6-12.1 QQG VAL 104 - QG GLU 425 far 0 68 0 - 7.1-12.1 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 7.1-13.2 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 7.7-27.7 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 7.9-27.0 QG1 VAL 88 - QG GLU 425 far 0 66 0 - 7.9-21.8 QG1 VAL 88 - HG3 GLU 76 far 0 87 0 - 8.8-15.8 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 9.1-29.6 QD2 LEU 86 - QG GLU 425 far 0 83 0 - 9.3-15.3 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 6 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 97 100 98 99 1.7-4.9 2.1/2779=66, 8159/1.8=62...(10) QG1 VAL 77 + HG2 GLU 76 OK 92 93 100 99 2.1-4.0 2779=79, 8200/1.8=39...(9) QD2 LEU 86 - HG2 GLU 76 far 5 100 5 - 4.4-14.7 QG1 VAL 88 - HG2 GLU 76 far 0 87 0 - 9.0-15.6 QQG VAL 104 - HG2 GLU 76 far 0 89 0 - 9.7-27.1 Violated in 1 structures by 0.01 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 6 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 1.9-4.2 1015/1.8=90, 3.6/2743=79...(6) H ARG 123 - QG GLU 125 far 9 62 15 - 4.8-8.9 H GLY 94 - QG GLU 425 far 2 78 3 - 4.5-45.1 H ARG 123 - QG GLU 425 far 0 62 0 - 6.5-58.6 H ALA 117 - QG GLU 125 far 0 54 0 - 7.3-17.7 H ALA 61 - QG GLU 125 far 0 81 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 1.9-3.9 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 3.1-3.6 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 3 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.2-4.2 1024=100, 1738/2.1=70...(8) H LEU 84 - HB VAL 77 far 0 83 0 - 5.5-12.0 H ARG 108 - HB VAL 77 far 0 97 0 - 7.9-42.2 Violated in 2 structures by 0.02 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 2 out of 12 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.0-4.8 147/8196=86, 142/2.1=85...(21) HZ PHE 92 + QG1 VAL 88 OK 30 62 55 88 3.7-7.6 182/8193=42...(9) H LEU 96 - QG1 VAL 88 poor 19 91 28 76 5.0-9.0 4.5/8193=71, 424/2769=14 HE22 GLN 59 - QG1 VAL 388 far 2 99 3 - 5.0-44.0 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.0-10.4 HE22 GLN 107 - QG1 VAL 88 far 0 82 0 - 7.0-18.9 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.2-9.4 QD PHE 92 - QG1 VAL 77 far 0 100 0 - 8.3-18.9 HE22 GLN 107 - QG1 VAL 77 far 0 83 0 - 8.3-31.2 H PHE 50 - QG1 VAL 388 far 0 70 0 - 9.0-45.8 QD PHE 92 - QG1 VAL 388 far 0 100 0 - 9.8-32.7 HE22 GLN 107 - QG1 VAL 388 far 0 82 0 - 9.9-40.9 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 3 assignments used, quality = 0.74: QD PHE 47 + QG1 VAL 88 OK 74 84 88 100 4.5-12.1 8237/2.1=96, ~316=62...(11) QD PHE 47 - QG1 VAL 388 far 4 84 5 - 5.6-28.6 QD PHE 47 - QG1 VAL 77 far 0 85 0 - 8.1-19.4 Violated in 18 structures by 1.12 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 13 assignments used, quality = 0.97: QE PHE 47 + QG1 VAL 88 OK 94 99 95 100 2.7-13.6 2.2/8203=87, 316/2.1=86...(22) H GLU 67 + QG1 VAL 88 OK 55 93 60 99 4.7-6.6 952/3147=70, 210/2767=62...(11) QE PHE 47 - QG1 VAL 388 far 5 99 5 - 4.4-30.0 HZ2 TRP 72 - QG1 VAL 77 far 5 98 5 - 5.1-14.6 H TRP 72 - QG1 VAL 77 far 3 63 5 - 5.2-13.2 HH2 TRP 72 - QG1 VAL 88 far 2 73 3 - 6.0-8.2 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 6.7-15.1 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 7.6-9.3 QE PHE 47 - QG1 VAL 77 far 0 100 0 - 7.8-20.4 H TRP 72 - QG1 VAL 88 far 0 62 0 - 8.0-10.5 H ILE 100 - QG1 VAL 88 far 0 95 0 - 8.6-15.0 H ARG 103 - QG1 VAL 88 far 0 88 0 - 8.9-16.2 H GLU 67 - QG1 VAL 77 far 0 93 0 - 9.4-14.8 Violated in 1 structures by 0.03 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 2.0-3.9 1737/2.1=83, 4.0=81...(13) H GLY 94 - QG1 VAL 88 far 4 88 5 - 2.3-7.8 H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.2-7.8 H ALA 61 - QG1 VAL 388 far 0 100 0 - 9.4-49.2 H VAL 77 - QG1 VAL 88 far 0 96 0 - 9.5-14.1 Violated in 1 structures by 0.01 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 11 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.3-4.4 1738/2.1=81, 4.3=77...(12) H LEU 84 - QG1 VAL 77 far 5 100 5 - 5.0-11.2 H ARG 108 - QG1 VAL 77 far 2 63 3 - 5.3-34.0 H ARG 108 - QG1 VAL 88 far 2 62 3 - 5.3-23.2 H LEU 84 - QG1 VAL 88 far 0 100 0 - 5.8-8.7 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.5-10.6 H GLY 106 - QG1 VAL 88 far 0 77 0 - 8.6-19.8 H GLY 106 - QG1 VAL 388 far 0 77 0 - 9.0-43.8 H ARG 108 - QG1 VAL 388 far 0 62 0 - 9.0-42.7 H ARG 78 - QG1 VAL 88 far 0 86 0 - 9.2-14.2 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.9-44.0 Violated in 19 structures by 0.30 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 9 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.5-4.1 4.1=93, 3159/2.1=62...(16) H ALA 116 - QG1 VAL 88 poor 18 65 35 81 4.3-21.7 978/2270=27...(9) H SER 79 - QG1 VAL 77 far 17 99 18 - 4.3-7.4 H LEU 89 - QG1 VAL 77 far 2 71 3 - 5.2-17.4 H LEU 68 - QG1 VAL 88 far 0 82 0 - 5.6-7.7 H ALA 116 - QG1 VAL 388 far 0 65 0 - 5.7-44.4 H ALA 116 - QG1 VAL 77 far 0 65 0 - 7.3-33.3 H SER 79 - QG1 VAL 88 far 0 98 0 - 7.4-14.0 H LEU 89 - QG1 VAL 388 far 0 70 0 - 9.9-48.7 Violated in 6 structures by 0.05 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 3 assignments used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 1.9-6.0 1035/1729=89...(10) H LEU 89 - QG2 VAL 77 far 0 71 0 - 7.7-15.0 H ALA 116 - QG2 VAL 77 far 0 65 0 - 8.5-33.3 Violated in 9 structures by 0.19 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 2.0-4.5 945=92, 944/2.1=73...(24) H ARG 66 - QG1 VAL 77 far 0 97 0 - 8.6-15.9 Violated in 4 structures by 0.06 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 1.9-3.8 4.0=80, 3161/2.1=77...(21) H VAL 88 - QG1 VAL 77 far 0 97 0 - 5.7-15.8 Violated in 8 structures by 0.02 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.3-4.2 413/1159=71, 1169=70...(15) H PHE 92 - QG1 VAL 77 far 0 100 0 - 8.8-19.3 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 2 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 2.8-5.7 1741/2.1=87, 294/2763=77...(9) H GLU 76 - QG1 VAL 88 far 0 100 0 - 9.3-15.0 Violated in 8 structures by 0.14 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 2.8-2.9 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 3 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.0-3.6 3.6=100 H LEU 84 - HA VAL 77 far 2 100 3 - 4.6-12.0 H ARG 108 - HA VAL 77 far 0 63 0 - 7.9-43.7 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 2.4-3.9 1016=95, 1737/2.1=85...(10) Violated in 3 structures by 0.01 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.84: HG2 ARG 78 + HB VAL 77 OK 84 90 98 96 2.2-4.8 2.9/2776=47...(10) HB3 ARG 74 - HB VAL 77 poor 16 95 38 45 2.5-12.5 2672/1024=41, ~8198=6 QE MET 83 - HB VAL 77 far 12 97 13 - 3.2-10.0 QB LEU 84 - HB VAL 77 far 2 60 3 - 4.4-12.7 HB2 ARG 108 - HB VAL 77 far 0 81 0 - 5.4-45.5 HG LEU 87 - HB VAL 77 far 0 73 0 - 7.1-15.9 HB2 LEU 86 - HB VAL 77 far 0 83 0 - 7.3-16.6 HG LEU 86 - HB VAL 77 far 0 81 0 - 7.6-16.2 HB3 GLU 41 - HB VAL 77 far 0 97 0 - 9.1-27.3 Violated in 8 structures by 0.36 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.87: HB3 ARG 78 + HB VAL 77 OK 87 100 88 100 4.0-5.9 1729/2.1=89...(8) QG ARG 108 - HB VAL 77 far 10 100 10 - 3.4-41.8 ?HB3 LEU 73 - HB VAL 77 far 1 59 3 - 4.7-11.5 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 6.0-11.9 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 7.4-12.1 QB ALA 63 - HB VAL 77 far 0 68 0 - 7.5-18.8 QB ALA 117 - HB VAL 77 far 0 100 0 - 9.7-34.1 Violated in 18 structures by 0.82 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 - QG2 VAL 77 far 0 71 0 - 7.2-12.6 HB VAL 88 - QG2 VAL 77 far 0 60 0 - 8.8-16.2 Violated in 20 structures by 6.67 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 13 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 388 far 5 95 5 - 3.3-48.4 HB2 MET 83 - QG1 VAL 77 far 2 99 3 - 3.7-10.7 HG3 GLU 113 - QG1 VAL 77 far 2 96 3 - 4.2-38.1 HG3 GLU 113 - QG1 VAL 88 far 2 95 3 - 4.0-26.1 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 4.8-14.1 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 6.1-14.5 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 6.6-44.5 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 6.7-22.5 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 6.9-10.1 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 7.0-9.6 HG3 GLU 81 - QG1 VAL 388 far 0 98 0 - 7.4-46.9 HB VAL 77 - QG1 VAL 88 far 0 80 0 - 9.1-16.7 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 16 assignments used, quality = 0.79: HG2 GLU 76 + QG1 VAL 77 OK 79 85 100 93 2.1-4.0 ~8159=28, 2754=26...(10) HG2 GLU 114 - QG1 VAL 77 far 8 78 10 - 2.0-38.4 HG2 GLU 85 - QG1 VAL 77 far 4 78 5 - 2.4-15.6 HG2 GLU 85 - QG1 VAL 88 far 2 77 3 - 4.4-9.2 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 5.1-10.2 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 5.9-26.3 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.0-9.3 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 6.8-44.4 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 6.9-11.9 QG GLU 99 - QG1 VAL 388 far 0 57 0 - 7.3-27.6 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.0-10.5 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 8.1-45.6 HG2 GLU 76 - QG1 VAL 88 far 0 84 0 - 9.0-15.6 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 9.1-50.9 QG GLU 99 - QG1 VAL 88 far 0 57 0 - 9.2-15.2 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 9.4-45.0 Violated in 7 structures by 0.16 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.72: HG2 MET 83 + HB2 ARG 78 OK 72 97 75 99 1.9-13.6 2823/1.8=78, 1022/4.0=63...(8) HB2 CYS 69 - HB2 ARG 78 far 0 100 0 - 9.3-16.4 Violated in 10 structures by 1.52 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.5-4.1 3.9=100 QB PRO 40 - HB3 ARG 78 far 2 68 3 - 6.5-19.5 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 7.7-17.2 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 4 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 108 - HB3 ARG 78 far 0 100 0 - 6.4-42.6 HG LEU 89 - HB3 ARG 78 far 0 68 0 - 9.1-18.5 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 5 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.0-3.7 3.9=100 HE2 LYS 80 - HB3 ARG 78 far 8 78 10 - 5.9-9.4 HD3 ARG 66 - HB3 ARG 78 far 2 81 3 - 4.6-21.0 HD2 ARG 66 - HB3 ARG 78 far 1 57 3 - 5.9-21.6 HE2 LYS 80 - HB3 ARG 378 far 0 78 0 - 7.8-65.4 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.99: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 1.8-5.1 1730/1.8=78, 1729/2.9=76...(13) QG1 VAL 77 + HG3 ARG 78 OK 69 99 70 100 2.3-6.3 ~1730=56, ~2775=50...(14) QD2 LEU 86 - HG3 ARG 78 far 2 99 3 - 3.5-13.9 QG1 VAL 88 - HG3 ARG 78 far 0 97 0 - 9.0-15.8 Violated in 2 structures by 0.04 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.5-4.1 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 1 assignment used, quality = 0.00: HA PRO 40 - HG3 ARG 78 far 0 71 0 - 9.2-23.8 Violated in 20 structures by 10.34 A. 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 2.7-3.8 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 4 assignments used, quality = 0.00: HA HIS 51 - HB3 GLU 53 far 3 58 5 - 5.7-8.4 HA PRO 97 - HB3 GLU 353 far 0 56 0 - 6.2-81.6 HA PRO 97 - HB3 GLU 53 far 0 56 0 - 6.3-13.9 HA HIS 51 - HB3 GLU 353 far 0 58 0 - 6.4-82.9 Violated in 20 structures by 2.39 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 8 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 far 17 97 18 - 1.7-11.6 HB3 ARG 74 - HG3 ARG 78 far 17 95 18 - 4.0-13.1 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 4.9-18.6 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 5.6-12.1 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 6.4-16.7 HB2 ARG 108 - HG3 ARG 78 far 0 81 0 - 8.2-43.5 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 8.5-15.7 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.9-5.8 2776/2.9=86, 2775/1.8=84...(11) Violated in 5 structures by 0.13 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 6.3-21.4 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 8.8-19.1 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 4 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 6.0-12.2 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 7.7-65.3 HD2 ARG 66 - HD3 ARG 78 far 0 81 0 - 8.8-18.8 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 8 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 6.4-17.9 QB TYR 52 - HD3 ARG 66 far 0 70 0 - 6.5-14.2 QB TYR 52 - HD2 ARG 66 far 0 67 0 - 6.6-14.9 HD3 ARG 78 - HD3 ARG 66 far 0 68 0 - 7.5-19.4 HB3 TRP 72 - HD2 ARG 66 far 0 54 0 - 8.8-14.5 HD3 ARG 78 - HD2 ARG 66 far 0 65 0 - 8.8-18.8 HB3 TRP 72 - HD3 ARG 66 far 0 57 0 - 9.1-15.4 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 8 assignments used, quality = 0.96: 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 58 97 65 92 2.3-10.8 1642/1.8=70, 1645/3.9=34...(11) HB3 ARG 74 - HD3 ARG 78 poor 13 95 35 39 1.9-11.8 2672/1021=33, 4.0/993=5 QB LEU 84 - HD3 ARG 78 far 2 60 3 - 4.7-12.4 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 6.8-18.1 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 7.6-16.5 HB2 ARG 108 - HD3 ARG 78 far 0 81 0 - 7.9-41.2 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 8.2-15.1 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 4 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-3.9 3.9=100 HG LEU 89 - HD3 ARG 78 far 0 68 0 - 9.0-19.7 HB3 ARG 108 - HD3 ARG 78 far 0 100 0 - 9.0-42.4 Violated in 2 structures by 0.01 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 6.0-11.8 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 5 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.5-4.1 3.9=100 ?HB3 LEU 73 - HD3 ARG 78 far 1 58 3 - 5.4-12.3 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 5.6-12.5 QG ARG 108 - HD3 ARG 78 far 0 100 0 - 7.3-38.5 QB ALA 63 - HD3 ARG 78 far 0 89 0 - 8.8-18.8 Violated in 2 structures by 0.01 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 - 4.5-14.9 ?HB3 LEU 73 - HD3 ARG 78 far 5 91 5 - 5.4-12.3 Violated in 20 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 = 0.99: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 2.0-5.2 1730/3.0=74, 1729/3.9=74...(12) QG1 VAL 77 + HD3 ARG 78 OK 51 99 53 99 3.1-6.9 4.3/1021=52, ~1730=50...(11) QD2 LEU 86 - HD3 ARG 78 far 17 99 18 - 5.3-13.0 ?HB3 LEU 73 - HD3 ARG 78 far 15 100 15 - 5.4-12.3 Violated in 2 structures by 0.02 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 35 assignments used, quality = 0.87: HG3 MET 83 + HD2 ARG 78 OK 62 99 65 96 2.0-14.2 3.3/1642=74, 2953/3.9=46...(8) QB GLU 67 + HD2 ARG 66 OK 43 46 98 95 1.9-6.3 ~2434=42, ~952=41...(8) QB GLU 67 + HD3 ARG 66 OK 41 48 88 97 2.4-7.6 ~949=49, ~2436=42...(9) QB GLU 85 - HD2 ARG 78 far 4 81 5 - 4.7-13.7 HB2 LEU 68 - HD2 ARG 66 far 3 51 5 - 6.0-10.8 HB3 GLN 64 - HD3 ARG 66 far 2 70 3 - 6.4-9.7 HB3 GLN 64 - HD2 ARG 66 far 2 68 3 - 6.4-9.7 QB GLN 71 - HD2 ARG 66 far 2 68 3 - 6.5-12.8 QG GLU 90 - HD2 ARG 66 far 2 67 3 - 5.9-15.0 QB GLU 85 - HD3 ARG 66 far 1 50 3 - 6.4-13.9 QB GLU 85 - HD2 ARG 66 far 1 48 3 - 6.5-14.4 QB GLU 114 - HD3 ARG 66 far 1 34 3 - 6.3-30.3 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.9-11.0 QG GLU 53 - HD3 ARG 66 far 0 67 0 - 6.9-16.2 QG GLU 90 - HD3 ARG 66 far 0 70 0 - 7.2-15.2 QG GLU 53 - HD2 ARG 66 far 0 64 0 - 7.3-16.8 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 7.4-31.3 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 7.5-12.8 QB GLU 114 - HD2 ARG 78 far 0 57 0 - 7.8-38.7 QG GLU 90 - HD3 ARG 366 far 0 70 0 - 8.0-52.0 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 8.1-12.5 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 8.1-16.3 HB3 GLN 64 - HD3 ARG 366 far 0 70 0 - 8.2-77.9 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 8.4-12.1 QB GLU 85 - HD3 ARG 366 far 0 50 0 - 8.5-54.9 QB GLU 114 - HD2 ARG 366 far 0 32 0 - 8.6-51.2 QB GLU 67 - HD2 ARG 78 far 0 78 0 - 8.6-16.9 QG GLU 90 - HD2 ARG 366 far 0 67 0 - 8.7-53.4 HB3 GLN 64 - HD2 ARG 366 far 0 68 0 - 8.8-79.5 HG3 MET 83 - HD3 ARG 66 far 0 69 0 - 8.8-16.8 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 8.9-17.0 QG GLU 53 - HD3 ARG 366 far 0 67 0 - 8.9-62.6 QB GLU 114 - HD3 ARG 366 far 0 34 0 - 9.5-52.3 HB2 GLU 60 - HD3 ARG 366 far 0 55 0 - 9.6-77.7 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 9.7-55.9 Violated in 4 structures by 0.02 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 32 assignments used, quality = 0.96: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 60 97 68 93 1.9-10.9 1642=68, 1645/3.9=30...(12) QB LEU 84 - HD3 ARG 66 poor 13 35 38 - 3.3-10.0 HB3 ARG 74 - HD2 ARG 78 poor 8 95 25 34 3.2-11.7 2672/1020=30, 2797/1.8=5 QB LEU 84 - HD2 ARG 66 lone 4 34 65 19 2.9-10.6 ~2413=6, ~2427=6...(4) QB LEU 84 - HD2 ARG 78 far 2 60 3 - 4.3-12.5 HG LEU 87 - HD2 ARG 66 far 1 43 3 - 4.4-10.8 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 5.2-11.7 QE MET 83 - HD3 ARG 66 far 0 65 0 - 5.6-12.7 QE MET 83 - HD2 ARG 66 far 0 62 0 - 5.7-12.6 HG2 ARG 78 - HD3 ARG 66 far 0 58 0 - 5.8-19.2 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 6.1-18.8 HB2 ARG 108 - HD2 ARG 78 far 0 81 0 - 7.0-42.1 HG2 ARG 78 - HD2 ARG 66 far 0 56 0 - 7.1-18.7 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 7.4-15.1 QB ARG 48 - HD3 ARG 66 far 0 71 0 - 7.4-15.8 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 7.6-17.1 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 7.6-15.5 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 7.8-15.8 HB2 ARG 108 - HD2 ARG 66 far 0 48 0 - 7.9-34.9 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 7.9-69.2 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 8.1-15.0 HB3 GLU 53 - HD3 ARG 66 far 0 69 0 - 8.3-17.6 QB ARG 48 - HD2 ARG 66 far 0 68 0 - 8.4-15.8 HB2 ARG 108 - HD3 ARG 66 far 0 50 0 - 8.5-34.0 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 8.6-14.0 HB3 GLU 53 - HD2 ARG 66 far 0 66 0 - 8.8-18.3 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 9.0-70.8 HB3 GLU 53 - HD3 ARG 366 far 0 69 0 - 9.0-81.8 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 9.0-69.7 HB2 LEU 86 - HD2 ARG 66 far 0 50 0 - 9.4-15.5 HB2 LEU 86 - HD3 ARG 66 far 0 52 0 - 9.5-15.3 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 9 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 66 poor 15 51 30 - 3.2-18.5 HB3 LYS 80 - HD3 ARG 66 far 8 53 15 - 3.8-19.2 ?HB3 LEU 73 - HD2 ARG 78 far 2 66 3 - 5.3-12.9 HG3 ARG 78 - HD3 ARG 66 far 0 71 0 - 5.8-20.4 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 6.6-11.5 HG3 ARG 78 - HD2 ARG 66 far 0 68 0 - 6.8-20.0 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 24 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 99 100 100 100 2.0-3.7 3.9=83, 1.8/2807=71...(11) QB ALA 63 + HD3 ARG 66 OK 21 57 68 55 2.7-7.6 ~2422=31, ~2418=17...(5) QB ALA 63 - HD2 ARG 66 poor 12 54 40 53 3.3-8.0 ~2421=24, 2.1/2422=18...(4) HG3 ARG 70 - HD2 ARG 66 far 3 67 5 - 4.6-9.7 HG3 ARG 70 - HD2 ARG 78 far 2 100 3 - 4.4-13.0 HG3 ARG 70 - HD3 ARG 66 far 2 70 3 - 3.9-11.0 HB3 ARG 78 - HD3 ARG 66 far 2 70 3 - 4.6-21.0 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 5.4-10.9 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 5.8-10.9 HB3 ARG 78 - HD2 ARG 66 far 0 67 0 - 5.9-21.6 QG ARG 108 - HD2 ARG 78 far 0 100 0 - 6.1-39.3 QG ARG 108 - HD2 ARG 66 far 0 67 0 - 6.2-32.8 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 6.5-49.5 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 6.7-23.1 QG ARG 108 - HD3 ARG 66 far 0 70 0 - 7.1-32.0 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 7.3-23.9 QB ALA 63 - HD2 ARG 78 far 0 89 0 - 7.4-18.8 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 7.6-48.4 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 8.9-38.9 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 9.1-40.0 HB2 LEU 96 - HD3 ARG 66 far 0 63 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 17 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.4 3.9=89, 2816/3.0=73...(8) HB3 LEU 87 - HD2 ARG 66 far 4 56 8 - 2.7-12.1 HB3 LEU 87 - HD3 ARG 66 far 3 58 5 - 3.3-12.0 QB GLN 91 - HD2 ARG 66 far 2 48 5 - 5.1-10.7 HB2 ARG 78 - HD3 ARG 66 far 2 70 3 - 4.1-20.6 HB2 ARG 78 - HD2 ARG 66 far 2 68 3 - 5.0-20.9 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 5.5-10.6 HB3 ARG 108 - HD2 ARG 66 far 0 67 0 - 6.5-35.7 HB3 ARG 108 - HD3 ARG 66 far 0 70 0 - 7.1-34.8 HG LEU 89 - HD2 ARG 78 far 0 68 0 - 7.6-19.4 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 7.8-75.7 HB3 ARG 108 - HD2 ARG 78 far 0 100 0 - 8.1-43.2 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 8.3-15.8 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 8.8-14.9 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 9.1-16.9 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 9.5-77.3 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 27 assignments used, quality = 0.99: QG2 VAL 77 + HD2 ARG 78 OK 92 97 95 100 2.8-6.1 1730/3.0=70, 1729/3.9=66...(12) QG1 VAL 88 + HD3 ARG 66 OK 52 65 80 100 2.0-6.9 3147/3.2=79, 8198/2.5=69...(16) QG1 VAL 88 + HD2 ARG 66 OK 51 62 83 100 2.7-7.1 3147/3.2=79, 8198/2.5=69...(16) QG1 VAL 77 + HD2 ARG 78 OK 32 99 33 98 3.6-7.6 4.3/1020=47, ~1730=43...(11) ?HB3 LEU 73 - HD2 ARG 78 far 12 100 13 - 5.3-12.9 QD2 LEU 86 - HD2 ARG 78 far 5 99 5 - 4.9-13.6 ?HB3 LEU 73 - HD3 ARG 66 far 2 70 3 - 5.9-11.7 ?HB3 LEU 73 - HD2 ARG 66 far 2 67 3 - 5.4-10.6 QG2 VAL 77 - HD3 ARG 66 far 0 66 0 - 6.3-16.2 QG2 VAL 77 - HD2 ARG 66 far 0 63 0 - 7.0-16.1 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 7.2-13.1 QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 7.3-41.3 QG1 VAL 77 - HD3 ARG 66 far 0 68 0 - 7.4-16.9 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 7.5-13.0 QG1 VAL 77 - HD2 ARG 66 far 0 66 0 - 7.6-16.4 QQG VAL 104 - HD3 ARG 66 far 0 45 0 - 7.8-17.6 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 8.4-42.6 QQG VAL 104 - HD2 ARG 66 far 0 43 0 - 8.5-18.2 HB3 LEU 96 - HD3 ARG 66 far 0 45 0 - 8.6-18.4 QD2 LEU 118 - HD3 ARG 66 far 0 53 0 - 9.0-24.9 QG2 ILE 100 - HD3 ARG 66 far 0 70 0 - 9.0-18.6 QG1 VAL 88 - HD2 ARG 78 far 0 97 0 - 9.0-15.9 HB3 LEU 96 - HD2 ARG 66 far 0 43 0 - 9.2-19.2 QD2 LEU 118 - HD2 ARG 66 far 0 51 0 - 9.2-25.7 QG2 ILE 100 - HD2 ARG 66 far 0 67 0 - 9.7-19.5 QG1 VAL 88 - HD3 ARG 366 far 0 65 0 - 9.7-48.3 QQG VAL 104 - HD2 ARG 78 far 0 73 0 - 9.9-24.1 Violated in 3 structures by 0.03 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 8 assignments used, quality = 0.00: ?HB3 LEU 73 - HD2 ARG 78 far 11 91 13 - 5.3-12.9 QD1 LEU 86 - HD2 ARG 78 far 7 98 8 - 4.7-15.4 ?HB3 LEU 73 - HD3 ARG 66 far 1 59 3 - 5.9-11.7 ?HB3 LEU 73 - HD2 ARG 66 far 1 56 3 - 5.4-10.6 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 8.2-13.6 QD1 LEU 86 - HD3 ARG 66 far 0 67 0 - 8.2-13.9 QD1 LEU 86 - HD3 ARG 366 far 0 67 0 - 8.5-39.3 QD1 LEU 86 - HD2 ARG 366 far 0 64 0 - 9.3-40.6 Violated in 19 structures by 1.70 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 2 assignments used, quality = 0.30: HA MET 83 + HD3 ARG 78 OK 30 89 58 59 4.4-14.3 ~1067=38, 8130/2797=22 HD3 PRO 40 - HD3 ARG 78 far 0 87 0 - 8.5-27.1 Violated in 16 structures by 2.43 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - HD3 ARG 66 far 0 65 0 - 6.8-15.8 HA HIS 51 - HD2 ARG 66 far 0 62 0 - 8.4-16.1 Violated in 20 structures by 9.35 A. 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 - 6.5-10.6 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 10 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-2.7 2.9=100 QB ALA 63 - HB3 GLU 353 far 0 63 0 - 5.3-53.8 QG ARG 108 - HG2 ARG 78 far 0 100 0 - 5.9-40.6 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 6.2-11.2 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 6.5-11.5 HB2 LEU 96 - HB3 GLU 353 far 0 71 0 - 6.5-82.5 QB ALA 63 - HG2 ARG 78 far 0 89 0 - 8.1-18.2 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.8-12.7 HB3 LEU 68 - HB3 GLU 353 far 0 63 0 - 9.0-77.3 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 5 assignments used, quality = 0.98: HB2 ARG 78 + HG2 ARG 78 OK 98 100 100 98 2.4-3.0 2.9=91, 3.0/272=34...(7) QB GLN 91 - HB3 GLU 353 far 0 56 0 - 7.2-58.8 HB3 ARG 108 - HG2 ARG 78 far 0 100 0 - 7.9-44.7 QB GLN 91 - HB3 GLU 53 far 0 56 0 - 9.9-13.6 Violated in 19 structures by 0.14 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 19 assignments used, quality = 1.00: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.7-4.1 1729/2.9=69, 1730=67...(14) QG1 VAL 77 + HG2 ARG 78 OK 94 99 95 100 1.9-5.2 2.1/1730=63, 2.1/2775=59...(14) QD2 LEU 86 - HG2 ARG 78 far 2 99 3 - 4.9-12.6 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 5.8-84.0 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 5.9-47.6 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 6.3-11.1 QG1 VAL 88 - HB3 GLU 353 far 0 72 0 - 6.4-51.9 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 6.5-49.2 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 7.2-12.4 QD2 LEU 122 - HB3 GLU 353 far 0 42 0 - 7.6-42.9 QQG VAL 104 - HB3 GLU 353 far 0 50 0 - 7.7-34.0 QD1 LEU 122 - HB3 GLU 353 far 0 44 0 - 7.7-44.6 QG1 VAL 88 - HB3 GLU 53 far 0 72 0 - 8.3-13.0 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.0-12.3 QQG VAL 104 - HB3 GLU 53 far 0 50 0 - 9.6-13.9 QG1 VAL 88 - HG2 ARG 78 far 0 97 0 - 9.7-15.3 QD1 LEU 122 - HB3 GLU 53 far 0 44 0 - 9.9-14.7 QD2 LEU 86 - HB3 GLU 353 far 0 76 0 - 10.0-44.7 Violated in 1 structures by 0.02 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.98: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB TYR 52 + HB3 GLU 53 OK 25 54 55 82 5.0-6.6 ~2088=47, ~2084=46...(5) QB PRO 40 - HG2 ARG 78 far 2 68 3 - 5.3-21.2 QB TYR 52 - HB3 GLU 353 far 1 54 3 - 5.9-65.3 QB PRO 40 - HB3 GLU 53 far 1 46 3 - 4.3-24.2 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 7.5-17.6 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 9 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 2 95 3 - 4.2-11.5 HB2 CYS 49 - HB3 GLU 353 far 2 69 3 - 4.8-74.8 HB3 PHE 92 - HB3 GLU 353 far 2 63 3 - 5.4-82.3 HD2 ARG 66 - HG2 ARG 78 far 0 81 0 - 7.1-18.7 HB3 PHE 92 - HB3 GLU 53 far 0 63 0 - 7.9-13.7 HD2 ARG 66 - HB3 GLU 53 far 0 56 0 - 8.8-18.3 HB2 CYS 49 - HB3 GLU 53 far 0 69 0 - 8.8-16.1 HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 9.7-64.8 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 ARG 78 far 2 100 3 - 4.7-12.4 QG ARG 108 - HB2 ARG 78 far 2 100 3 - 5.1-38.5 QB ALA 63 - HB2 ARG 78 far 0 89 0 - 6.6-18.7 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 4 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.7-10.2 HB3 LYS 80 - HB2 ARG 378 far 0 85 0 - 9.6-66.8 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-2.7 2.9=100 QE MET 83 + HB3 ARG 78 OK 55 100 55 99 2.0-9.7 1645=59, 1642/3.9=50...(17) HB3 ARG 74 - HB3 ARG 78 poor 16 78 20 - 3.9-10.8 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 6.0-11.0 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 6.6-16.7 HB2 ARG 108 - HB3 ARG 78 far 0 96 0 - 7.1-41.4 HB2 LEU 62 - HB3 ARG 78 far 0 76 0 - 8.7-21.1 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.75: HG2 MET 83 + HB3 ARG 78 OK 75 97 78 100 2.3-13.0 2780/1.8=84...(10) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 8.2-16.4 HD3 ARG 44 - HB3 ARG 78 far 0 100 0 - 9.2-20.9 Violated in 10 structures by 1.41 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.8 4.0=100 H LEU 84 - HB3 ARG 78 poor 20 87 25 91 5.2-10.4 353/1077=59, 4.8/2823=42...(7) H ARG 108 - HB3 ARG 78 far 0 95 0 - 9.0-40.0 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 1.7-3.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.5-4.1 4.0=100 H LEU 84 - HB2 ARG 78 far 7 87 8 - 5.8-10.9 H ARG 108 - HB2 ARG 78 far 0 95 0 - 8.9-39.9 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 1.6-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: H GLU 114 - HB2 ARG 78 far 0 89 0 - 8.7-43.0 Violated in 20 structures by 12.14 A. Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-3.3 1026/2.9=80, 3.0/272=78...(15) H LEU 84 - HG2 ARG 78 far 0 87 0 - 6.6-11.0 H CYS 49 - HB3 GLU 353 far 0 78 0 - 7.5-75.5 H CYS 49 - HB3 GLU 53 far 0 78 0 - 9.8-15.8 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 5 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 1.9-4.6 1035/2.9=76, 5.0=73...(9) H GLU 60 - HB3 GLU 53 far 3 50 5 - 5.2-10.4 H GLU 60 - HB3 GLU 353 far 0 50 0 - 6.2-82.1 H GLY 39 - HB3 GLU 53 far 0 50 0 - 6.6-32.3 H GLN 105 - HB3 GLU 353 far 0 52 0 - 9.4-78.8 Violated in 5 structures by 0.02 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.2-4.3 4.9=82, 1026/2.9=81...(12) H LEU 84 - HG3 ARG 78 far 2 98 3 - 5.5-11.8 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 2.6-5.8 1019/2.9=86, 295/2831=77...(6) Violated in 8 structures by 0.05 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 1.9-5.2 5.0=100 Violated in 2 structures by 0.02 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): 2 out of 9 assignments used, quality = 0.97: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 3.3-4.9 1020=95, 1021/1.8=90...(14) H LEU 84 + HD2 ARG 78 OK 35 98 40 89 5.5-12.3 1647/1642=52...(6) H LEU 84 - HD2 ARG 66 poor 13 64 20 - 6.3-13.8 H LEU 84 - HD3 ARG 66 far 7 67 10 - 6.3-13.7 H CYS 49 - HD3 ARG 66 far 2 65 3 - 5.1-15.9 H ARG 78 - HD3 ARG 66 far 2 63 3 - 4.7-18.2 H CYS 49 - HD2 ARG 66 far 2 62 3 - 6.2-16.3 H ARG 78 - HD2 ARG 66 far 2 61 3 - 6.3-19.0 H ARG 108 - HD2 ARG 66 far 0 46 0 - 9.2-33.0 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 15 assignments used, quality = 0.36: H GLN 82 + HD2 ARG 78 OK 36 99 43 87 4.4-10.8 340/2839=60, 338/1067=49...(4) H GLU 114 - HD3 ARG 66 poor 14 39 35 - 4.3-33.5 H GLU 114 - HD2 ARG 66 poor 11 37 30 - 5.5-34.7 H GLU 85 - HD3 ARG 66 far 7 58 13 - 6.1-14.1 H GLU 85 - HD2 ARG 66 far 7 56 13 - 6.1-14.4 H GLU 85 - HD2 ARG 78 far 5 90 5 - 5.8-14.1 HE21 GLN 71 - HD2 ARG 66 far 2 66 3 - 6.5-11.7 H GLU 114 - HD2 ARG 366 far 0 37 0 - 7.1-72.6 H GLN 82 - HD2 ARG 66 far 0 66 0 - 7.6-17.4 H GLU 114 - HD2 ARG 78 far 0 65 0 - 7.7-43.6 H GLU 114 - HD3 ARG 366 far 0 39 0 - 7.8-73.9 H GLN 82 - HD3 ARG 66 far 0 68 0 - 7.9-17.4 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 8.2-11.9 H LEU 118 - HD3 ARG 66 far 0 46 0 - 8.8-27.7 H LEU 118 - HD2 ARG 66 far 0 44 0 - 9.7-28.8 Violated in 17 structures by 2.33 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.97: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 2.6-5.1 1021=95, 1020/1.8=92...(12) H LEU 84 + HD3 ARG 78 OK 28 98 35 82 5.0-11.6 3.6/2812=68, 2835/1.8=22...(4) Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 2.7-5.0 1030=91, 2830/3.0=86...(9) 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 7 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 1.7-5.0 1030/1.8=93, 2830/3.0=86...(11) H SER 79 - HD3 ARG 66 far 2 63 3 - 4.3-19.0 H SER 79 - HD2 ARG 66 far 2 61 3 - 5.0-19.4 H GLU 60 - HD3 ARG 66 far 1 45 3 - 6.4-12.5 H GLU 60 - HD2 ARG 66 far 0 43 0 - 7.0-12.6 H GLU 60 - HD3 ARG 366 far 0 45 0 - 8.0-76.5 H GLU 60 - HD2 ARG 366 far 0 43 0 - 9.6-75.2 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 5 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 - 5.6-9.9 HA SER 79 - HB3 SER 379 far 0 100 0 - 9.5-70.6 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 9.9-70.6 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 7 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 5 100 5 - 3.0-11.0 HB3 SER 111 - HB2 SER 79 far 0 97 0 - 6.4-42.8 HA GLN 71 - HB2 SER 79 far 0 71 0 - 7.8-16.0 HB3 SER 111 - HB2 SER 379 far 0 97 0 - 8.2-71.8 HA PRO 112 - HB2 SER 79 far 0 73 0 - 9.4-39.6 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 9.9-70.6 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 7 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 5 100 5 - 4.2-9.9 HB3 SER 111 - HA SER 79 far 0 97 0 - 7.5-43.8 HA PRO 112 - HA SER 79 far 0 73 0 - 9.3-40.6 HB3 SER 111 - HA SER 379 far 0 97 0 - 9.4-72.4 HA GLN 71 - HA SER 79 far 0 71 0 - 9.4-14.8 HB3 SER 79 - HA SER 379 far 0 99 0 - 9.5-70.6 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 2 assignments used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 1.7-4.1 4.1=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 9.0-70.7 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.96: H GLU 81 + HB3 SER 79 OK 96 99 100 97 3.0-4.2 334/4.1=75, 346=51...(5) H GLU 81 - HB3 SER 379 far 0 99 0 - 9.8-71.6 Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 5 97 5 - 4.0-9.6 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 84 + HB3 LYS 80 OK 95 100 95 100 1.8-7.5 2860/1.8=84, 2853/3.3=67...(12) ?HB3 LEU 73 - HB3 LYS 80 poor 19 95 20 - 4.0-9.6 QD1 LEU 87 - HB3 LYS 80 poor 8 100 25 32 4.2-10.0 3117/2851=20, 2861/3.0=9 QD2 LEU 89 - HB3 LYS 80 far 5 100 5 - 2.9-15.5 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 6.9-15.9 QD2 LEU 89 - HB3 LYS 380 far 0 100 0 - 8.1-45.5 Violated in 5 structures by 0.34 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 4 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 lone 4 90 45 10 2.7-14.4 2427/2849=6, 3.2/2857=2...(4) HB3 PRO 109 - HB3 LYS 80 far 0 98 0 - 7.8-36.7 QB ALA 61 - HB3 LYS 80 far 0 90 0 - 9.5-20.9 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 14 assignments used, quality = 0.95: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.6 3.3=100 QB LEU 84 + HB3 LYS 80 OK 61 98 70 89 1.9-9.4 2.3/2849=36, ~2860=31...(14) QE MET 83 + HB3 LYS 80 OK 42 98 55 77 1.8-7.8 8127/3.0=37...(5) HB2 ARG 108 - HB3 LYS 80 far 5 100 5 - 3.3-36.4 HG2 ARG 70 - HB3 LYS 80 far 4 83 5 - 2.9-10.3 HG3 PRO 109 - HB3 LYS 80 far 0 90 0 - 6.1-36.2 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 6.5-10.6 HB2 LEU 62 - HB3 LYS 80 far 0 96 0 - 7.4-21.4 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 8.2-14.2 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 9.1-69.6 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 9.3-54.2 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 9.4-50.5 QE MET 83 - HB3 LYS 380 far 0 98 0 - 9.9-39.0 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 7 assignments used, quality = 0.85: QD1 LEU 84 + QD LYS 80 OK 85 100 88 97 3.6-7.6 2860/3.3=59, 2849/3.3=52...(8) QD2 LEU 89 - QD LYS 80 far 7 100 8 - 3.6-14.5 QD1 LEU 87 - QD LYS 80 far 2 100 3 - 6.0-10.0 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 6.8-13.6 QD2 LEU 89 - QD LYS 380 far 0 100 0 - 9.4-27.4 QD1 LEU 84 - QD LYS 380 far 0 100 0 - 9.6-27.4 Violated in 18 structures by 1.13 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 2 out of 14 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 41 96 55 77 3.1-10.8 ~2853=28, ~2860=24...(7) HG2 ARG 70 - HG3 LYS 80 far 2 100 3 - 3.0-12.5 HG LEU 89 - HG3 LYS 80 far 2 96 3 - 4.0-17.6 HB2 ARG 108 - HG3 LYS 80 far 2 83 3 - 3.7-34.2 HG3 PRO 109 - HG3 LYS 80 far 0 100 0 - 5.5-34.0 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 6.4-22.8 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 7.2-11.9 HB2 LEU 86 - HG3 LYS 380 far 0 81 0 - 8.6-70.3 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 9.1-14.7 HG3 PRO 109 - HG3 LYS 380 far 0 100 0 - 9.7-71.4 HG3 ARG 103 - HG3 LYS 80 far 0 100 0 - 9.9-30.4 HG LEU 89 - HG3 LYS 380 far 0 96 0 - 10.0-72.0 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 2 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.7 3.6=100 HE3 LYS 80 - HG2 LYS 380 far 0 100 0 - 8.4-71.1 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 8 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.8 3.6=100 HD2 ARG 66 - HG2 LYS 80 far 14 97 15 - 3.8-19.5 HD2 ARG 78 - HG2 LYS 80 far 2 92 3 - 5.9-12.6 HE2 LYS 80 - HG2 LYS 380 far 0 100 0 - 7.7-71.5 HB3 PHE 92 - HG2 LYS 80 far 0 65 0 - 8.4-19.5 HB2 PHE 92 - HG2 LYS 80 far 0 73 0 - 8.9-19.2 HD2 ARG 78 - HG2 LYS 380 far 0 92 0 - 9.0-64.8 HB2 CYS 49 - HG2 LYS 380 far 0 100 0 - 9.8-84.0 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 6 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.1-4.7 5.0=100 HD2 ARG 66 - HB3 LYS 80 lone 7 97 53 13 3.2-18.5 290/1.8=5, 3.2/2850=4...(4) HD2 ARG 78 - HB3 LYS 80 far 2 92 3 - 6.6-11.5 HB2 PHE 92 - HB3 LYS 80 far 0 73 0 - 9.3-18.3 HB3 PHE 92 - HB3 LYS 80 far 0 65 0 - 9.7-19.2 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.7-70.0 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-4.6 5.0=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HB2 LYS 80 far 2 97 3 - 4.9-9.1 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 6 assignments used, quality = 0.95: QD1 LEU 84 + HB2 LYS 80 OK 95 100 95 100 2.1-6.7 2849/1.8=69, 2853/3.3=63...(12) QD1 LEU 87 - HB2 LYS 80 far 17 100 18 - 5.3-9.9 ?HB3 LEU 73 - HB2 LYS 80 far 12 95 13 - 4.9-9.1 QD2 LEU 89 - HB2 LYS 80 far 5 100 5 - 2.9-14.4 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 7.5-15.7 QD2 LEU 89 - HB2 LYS 380 far 0 100 0 - 8.0-44.5 Violated in 8 structures by 0.33 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.94: QD1 LEU 84 + HA LYS 80 OK 92 100 93 100 1.8-7.4 2860/3.0=58, 1046/3.6=53...(17) ?HB3 LEU 73 + HA LYS 80 OK 22 95 48 49 3.3-9.7 1636/8127=19...(6) QD1 LEU 87 - HA LYS 80 poor 15 100 23 69 4.8-10.2 3097/387=19, 3117/284=18...(11) QD2 LEU 89 - HA LYS 80 far 5 100 5 - 4.3-14.7 QD1 LEU 65 - HA LYS 80 far 0 96 0 - 7.8-15.0 QD2 LEU 89 - HA LYS 380 far 0 100 0 - 9.9-46.4 Violated in 4 structures by 0.28 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 13 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 QB LEU 84 - HE3 LYS 80 far 7 96 8 - 4.4-9.8 HG2 ARG 70 - HE3 LYS 80 far 2 100 3 - 2.7-12.7 HB2 ARG 108 - HE3 LYS 80 far 2 83 3 - 3.2-35.0 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 5.7-12.1 HB2 LEU 86 - HE3 LYS 80 far 0 81 0 - 6.4-15.5 HG LEU 89 - HE3 LYS 80 far 0 96 0 - 6.7-17.9 HB2 LEU 62 - HE3 LYS 80 far 0 98 0 - 7.2-20.3 HG3 PRO 109 - HE3 LYS 80 far 0 100 0 - 8.3-34.9 QD LYS 80 - HE3 LYS 380 far 0 100 0 - 8.7-50.7 HG LEU 89 - HE3 LYS 380 far 0 96 0 - 9.2-71.8 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 9.4-52.2 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 4 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-3.7 3.6=100 HG2 LYS 80 - HE3 LYS 380 far 0 100 0 - 8.4-71.1 QG ARG 46 - HE3 LYS 380 far 0 78 0 - 8.5-64.2 Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-4.6 2868/1.8=78, 1.8/2872=76...(11) QB ARG 66 - HE3 LYS 80 far 9 90 10 - 4.7-14.8 HB3 PRO 109 - HE3 LYS 80 far 0 98 0 - 8.9-35.5 HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 9.9-70.9 HB3 PRO 109 - HE3 LYS 380 far 0 98 0 - 9.9-66.5 Violated in 8 structures by 0.07 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-4.0 3.6=100 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HE3 LYS 80 far 2 97 3 - 3.8-19.6 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 5.5-11.9 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 4 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.4 1.8/2871=77, 2864/1.8=76...(12) QB ARG 66 - HE2 LYS 80 far 2 90 3 - 4.2-14.9 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 9.0-70.9 HB3 PRO 109 - HE2 LYS 380 far 0 98 0 - 9.2-67.4 Violated in 6 structures by 0.07 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 17 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.1-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 8 76 10 - 3.6-8.8 QB LEU 84 - HE2 LYS 80 far 5 100 5 - 4.7-10.0 HG2 ARG 70 - HE2 LYS 80 far 2 99 3 - 4.1-13.2 HB2 ARG 108 - HE2 LYS 80 far 2 95 3 - 4.3-34.9 HG2 ARG 78 - HE2 LYS 80 far 2 87 3 - 4.2-11.5 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 5.3-15.2 HG LEU 89 - HE2 LYS 80 far 0 85 0 - 7.5-16.8 QE MET 83 - HE2 LYS 380 far 0 76 0 - 8.2-40.9 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 8.4-51.5 HB2 LEU 62 - HE2 LYS 80 far 0 100 0 - 8.4-20.4 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 8.4-52.2 HG3 PRO 109 - HE2 LYS 80 far 0 100 0 - 8.8-35.2 HG LEU 89 - HE2 LYS 380 far 0 85 0 - 8.9-71.8 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 9.0-71.8 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 9.7-64.8 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 4 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.8 3.6=100 QG ARG 46 - HE2 LYS 380 far 0 78 0 - 7.5-65.1 HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 7.7-71.5 Violated in 3 structures by 0.01 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.1-4.7 1.8/2868=77, 2872/1.8=73...(12) QG ARG 108 - HE2 LYS 80 far 2 98 3 - 4.2-32.7 HG3 ARG 70 - HE2 LYS 80 far 2 98 3 - 4.3-11.6 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.9-9.4 HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 7.8-65.4 QB ALA 117 - HE2 LYS 380 far 0 100 0 - 8.5-38.1 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 9.7-70.0 Violated in 5 structures by 0.06 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 9 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.0-4.6 1.8/2864=79, 2871/1.8=78...(10) QG ARG 108 - HE3 LYS 80 far 5 100 5 - 3.9-32.8 HG3 ARG 70 - HE3 LYS 80 far 2 100 3 - 3.5-11.4 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 6.6-9.7 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 7.3-19.7 QB ALA 117 - HE3 LYS 380 far 0 100 0 - 9.0-37.4 HB3 ARG 78 - HE3 LYS 380 far 0 100 0 - 9.4-64.5 QB ALA 117 - HE3 LYS 80 far 0 100 0 - 9.7-24.7 Violated in 5 structures by 0.05 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 7 assignments used, quality = 0.64: QB PRO 75 + HE3 LYS 80 OK 64 100 68 94 2.6-12.4 2696/2864=74...(3) QB GLN 105 - HE3 LYS 80 far 2 99 3 - 5.4-25.9 HB2 PRO 112 - HE3 LYS 80 far 0 98 0 - 6.7-35.8 QB GLU 114 - HE3 LYS 80 far 0 71 0 - 6.8-32.2 HB2 PRO 112 - HE3 LYS 380 far 0 98 0 - 7.1-74.7 QB GLU 114 - HE3 LYS 380 far 0 71 0 - 7.5-49.9 HG2 PRO 109 - HE3 LYS 80 far 0 89 0 - 8.8-33.3 Violated in 10 structures by 1.57 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 14 assignments used, quality = 0.49: QB PRO 75 + HE2 LYS 80 OK 49 81 63 98 2.7-13.6 2879/2.5=91...(3) QB GLU 85 - HE2 LYS 80 far 14 95 15 - 5.1-11.2 QB GLN 105 - HE2 LYS 80 far 5 92 5 - 5.8-26.1 QB GLU 85 - HE2 LYS 380 far 2 95 3 - 5.3-51.4 QB GLU 114 - HE2 LYS 380 far 0 100 0 - 6.9-50.7 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 7.2-17.0 HB2 PRO 112 - HE2 LYS 380 far 0 96 0 - 7.8-74.9 QB GLU 114 - HE2 LYS 80 far 0 100 0 - 7.9-32.4 HB2 PRO 112 - HE2 LYS 80 far 0 96 0 - 8.1-36.5 QG GLU 90 - HE2 LYS 80 far 0 57 0 - 9.2-18.2 HG3 PRO 40 - HE2 LYS 80 far 0 100 0 - 9.7-27.1 HG2 PRO 109 - HE2 LYS 80 far 0 100 0 - 9.7-33.6 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 9.7-50.7 HG2 PRO 109 - HE2 LYS 380 far 0 100 0 - 9.8-68.4 Violated in 12 structures by 1.57 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.1-4.0 3.6=100 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 9.3-71.3 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 6 assignments used, quality = 0.93: HA SER 79 + HE3 LYS 80 OK 78 100 95 83 2.2-6.5 3.6/1037=55, 2877/1.8=42...(4) HB2 SER 79 + HE3 LYS 80 OK 67 100 88 77 2.0-6.8 4.1/1037=49, 2877/1.8=38 HB2 SER 79 - HE3 LYS 380 far 2 100 3 - 5.7-68.5 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 7.6-12.6 HA SER 79 - HE3 LYS 380 far 0 100 0 - 8.6-68.8 HA PRO 109 - HE3 LYS 80 far 0 78 0 - 8.8-36.0 Violated in 7 structures by 0.05 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.97: HA SER 79 + HE2 LYS 80 OK 86 100 98 88 1.9-5.5 3.6/1039=55, 2876/1.8=39...(6) HB2 SER 79 + HE2 LYS 80 OK 79 100 93 86 2.2-6.2 4.1/1039=49, 2876/1.8=34...(6) HB2 SER 79 - HE2 LYS 380 far 2 100 3 - 4.7-68.4 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 6.8-12.7 HA SER 79 - HE2 LYS 380 far 0 100 0 - 7.5-68.7 HA GLU 41 - HE2 LYS 80 far 0 85 0 - 9.5-26.0 HA PRO 109 - HE2 LYS 80 far 0 92 0 - 9.7-36.2 Violated in 2 structures by 0.03 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 12 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.6 3.3=100 QG ARG 108 - QD LYS 80 far 7 100 8 - 3.9-27.7 QB ALA 63 - QD LYS 80 far 2 76 3 - 4.8-17.4 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 5.0-10.1 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.7-9.6 QB ALA 117 - QD LYS 380 far 0 100 0 - 6.3-23.9 HB3 ARG 78 - QD LYS 380 far 0 100 0 - 8.1-47.8 QB ALA 117 - QD LYS 80 far 0 100 0 - 8.4-20.6 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 9.4-50.5 HB2 ARG 44 - QD LYS 80 far 0 73 0 - 9.5-20.8 QB ALA 63 - QD LYS 380 far 0 76 0 - 10.0-32.4 Violated in 3 structures by 0.02 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 16 assignments used, quality = 0.39: QB PRO 75 + QD LYS 80 OK 39 81 58 84 1.9-11.2 2696/3.3=54, 2874/2.5=43...(4) QB GLU 85 - QD LYS 80 far 12 95 13 - 3.7-10.2 HB2 PRO 112 - QD LYS 380 far 2 96 3 - 4.7-55.9 HB2 PRO 112 - QD LYS 80 far 2 96 3 - 5.3-30.7 QB GLN 105 - QD LYS 80 far 2 92 3 - 3.4-24.2 QB GLU 114 - QD LYS 380 far 0 100 0 - 5.5-35.1 QB GLU 67 - QD LYS 80 far 0 96 0 - 5.5-14.2 QB GLU 114 - QD LYS 80 far 0 100 0 - 5.8-27.2 HG2 PRO 109 - QD LYS 80 far 0 100 0 - 6.4-28.1 QB GLU 85 - QD LYS 380 far 0 95 0 - 6.6-34.0 HG2 PRO 109 - QD LYS 380 far 0 100 0 - 7.4-51.0 QB GLN 59 - QD LYS 80 far 0 100 0 - 7.7-20.4 HG3 PRO 40 - QD LYS 80 far 0 100 0 - 8.1-24.3 QG GLU 90 - QD LYS 380 far 0 57 0 - 9.3-40.9 QG GLU 90 - QD LYS 80 far 0 57 0 - 9.4-16.9 HB2 LEU 118 - QD LYS 80 far 0 97 0 - 9.8-24.8 Violated in 13 structures by 1.82 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 15 100 15 - 2.8-17.5 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.0-10.4 HB2 CYS 49 - QD LYS 380 far 0 100 0 - 7.5-65.9 HB2 PHE 92 - QD LYS 80 far 0 89 0 - 7.8-17.7 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 8.4-51.5 HD2 ARG 78 - QD LYS 380 far 0 78 0 - 8.6-48.7 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 far 0 100 0 - 8.7-50.7 HB2 HIS 51 - QD LYS 380 far 0 68 0 - 9.5-65.2 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 4 assignments used, quality = 0.00: QB GLN 107 - HG3 LYS 80 far 5 93 5 - 4.4-27.2 HG3 GLU 76 - HG3 LYS 80 far 3 60 5 - 5.5-14.6 HB VAL 88 - HG3 LYS 80 far 2 97 3 - 5.7-19.2 HB2 LEU 87 - HG3 LYS 80 far 0 93 0 - 7.5-14.6 Violated in 18 structures by 3.21 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QG ARG 46 - HG3 LYS 380 far 0 78 0 - 8.1-63.9 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 6 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 5.5-12.6 QB ALA 117 - HG3 LYS 380 far 0 73 0 - 7.1-39.3 QB ALA 117 - HG3 LYS 80 far 0 73 0 - 9.2-23.7 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.7-17.7 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 5 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 LYS 80 far 2 63 3 - 4.9-9.1 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 7.2-11.2 QB ALA 117 - HB2 LYS 380 far 0 73 0 - 8.5-38.0 QB ALA 117 - HB2 LYS 80 far 0 73 0 - 9.8-25.5 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 5 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 - 4.0-9.6 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 8.7-16.0 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.4-71.0 QG ARG 46 - HB3 LYS 380 far 0 78 0 - 9.9-63.1 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.0-4.0 4.7=95, 1048/1.8=94...(7) H GLU 81 - HB2 LYS 380 far 0 99 0 - 8.7-72.2 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.7-4.3 4.7=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 7.7-71.8 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 - 6.1-17.3 H ARG 103 - HG3 LYS 80 far 0 85 0 - 8.1-29.2 QE PHE 47 - HG3 LYS 80 far 0 99 0 - 8.1-21.9 HZ2 TRP 72 - HG3 LYS 80 far 0 97 0 - 10.0-15.0 Violated in 20 structures by 5.10 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 4 assignments used, quality = 0.00: H LEU 89 - HG3 LYS 80 far 0 96 0 - 6.9-16.5 H LEU 68 - HG3 LYS 80 far 0 89 0 - 7.8-17.4 H ALA 116 - HG3 LYS 380 far 0 97 0 - 8.3-72.1 H ALA 116 - HG3 LYS 80 far 0 97 0 - 9.4-31.1 Violated in 20 structures by 5.24 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.9-3.7 1039=96, 1037/1.8=89...(14) H LYS 80 - HE2 LYS 380 far 0 96 0 - 7.9-69.7 Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 1.9-5.0 2896/2.5=81, 1044=81...(11) H GLU 81 - HE2 LYS 380 far 2 100 3 - 6.0-71.1 H ARG 66 - HE2 LYS 80 far 0 60 0 - 7.3-17.8 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-4.6 1037=99, 1039/1.8=96...(12) H LYS 80 - HE3 LYS 380 far 0 100 0 - 8.9-69.8 Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.8-4.9 1049/3.3=89, 1048/3.3=81...(7) H GLU 81 - QD LYS 380 far 0 99 0 - 7.6-51.5 Violated in 2 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.7-3.9 5.1=100 H LYS 80 - QD LYS 380 far 0 100 0 - 9.1-50.2 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.6 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 3.2-3.6 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 2.6-2.9 3.0=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 2 assignments used, quality = 0.89: H MET 83 + HA LYS 80 OK 89 97 93 99 2.8-6.7 350/3.6=64, 353/2904=52...(11) H MET 83 - HA LYS 380 far 0 97 0 - 9.9-70.6 Violated in 4 structures by 0.22 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.92: H LEU 84 + HA LYS 80 OK 92 99 93 100 2.3-8.3 353/2903=68, 337/3.6=58...(17) H ARG 78 - HA LYS 80 lone 9 65 78 18 5.3-7.8 1647/8127=17 H GLY 106 - HA LYS 80 far 0 95 0 - 7.7-30.5 Violated in 5 structures by 0.29 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.98: H GLN 82 + HA LYS 80 OK 94 99 95 100 3.3-6.6 339/3.6=80, 1060/3.0=79...(10) H GLU 85 + HA LYS 80 OK 61 90 70 96 3.2-10.0 355/2904=49, 356/2903=46...(10) H GLU 114 - HA LYS 80 far 0 65 0 - 8.0-37.5 H GLU 114 - HA LYS 380 far 0 65 0 - 8.3-69.3 H GLN 82 - HA LYS 380 far 0 99 0 - 9.2-72.4 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 9.4-16.9 Violated in 2 structures by 0.13 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.3-3.9 3.7=96, 2907/1.8=78...(10) HA GLU 81 - HG2 GLU 85 poor 6 58 50 22 2.0-9.8 2916/1085=17, 294=6 HA2 GLY 110 - HG2 GLU 85 far 2 37 5 - 3.6-37.6 HA2 GLY 110 - HG2 GLU 385 far 2 37 5 - 4.0-67.4 HA2 GLY 110 - HG2 GLU 81 far 2 68 3 - 4.8-41.6 HA2 GLY 110 - HG2 GLU 381 far 0 68 0 - 5.7-74.3 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 6.1-76.0 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 7.2-69.5 Violated in 11 structures by 0.07 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.95: HA GLU 81 + HG3 GLU 81 OK 95 96 100 100 2.4-3.6 1375=96, 2906/1.8=62...(11) HA2 GLY 110 - HG3 GLU 81 far 3 68 5 - 4.9-40.7 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 6.6-74.7 HA2 GLY 110 - HG3 GLU 381 far 0 68 0 - 7.2-73.1 Violated in 10 structures by 0.07 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 12 assignments used, quality = 0.88: H GLN 82 + HG2 GLU 81 OK 78 100 80 97 1.9-5.4 1062/3.0=56, 1058/1.8=52...(7) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 1.9-3.9 1085=85, 3037/1.8=64...(5) H GLN 82 - HG2 GLU 85 far 6 65 10 - 4.5-7.9 H GLU 85 - HG2 GLU 81 far 6 85 8 - 3.6-9.5 H GLU 114 - HG2 GLU 381 far 2 73 3 - 4.7-74.7 H GLU 114 - HG2 GLU 385 far 1 41 3 - 4.9-68.0 H GLU 114 - HG2 GLU 81 far 0 73 0 - 5.3-38.8 H GLU 114 - HG2 GLU 85 far 0 41 0 - 5.5-34.6 H GLU 85 - HG2 GLU 381 far 0 85 0 - 6.9-73.7 H GLN 82 - HG2 GLU 385 far 0 65 0 - 7.7-72.8 H GLN 82 - HG2 GLU 381 far 0 100 0 - 7.8-73.6 H LEU 118 - HG2 GLU 381 far 0 83 0 - 9.6-69.1 Violated in 1 structures by 0.01 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.0-4.5 1051/1.8=88, 2.9/2906=66...(7) H GLU 81 - HG2 GLU 85 far 10 65 15 - 3.9-10.5 H GLU 81 - HG2 GLU 385 far 0 65 0 - 5.9-69.5 H GLU 81 - HG2 GLU 381 far 0 100 0 - 7.5-75.7 Violated in 5 structures by 0.08 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-4.4 1051=83, 2912/1.8=81...(7) H GLU 81 - HG3 GLU 381 far 0 100 0 - 8.4-74.1 Violated in 2 structures by 0.01 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 6 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 1.8-4.3 1058=79, 1062/3.0=73...(7) H GLU 85 - HG3 GLU 81 poor 12 85 38 37 3.9-9.2 2916/1375=22, 335/2913=9...(6) H GLU 114 - HG3 GLU 381 far 2 73 3 - 5.0-73.5 H GLU 114 - HG3 GLU 81 far 0 73 0 - 6.0-37.7 H GLU 85 - HG3 GLU 381 far 0 85 0 - 7.4-72.1 H GLN 82 - HG3 GLU 381 far 0 100 0 - 7.9-72.0 Violated in 6 structures by 0.02 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.5-2.9 2.9=100 H GLU 81 - HA GLU 381 far 0 100 0 - 7.4-72.8 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.2-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 64 97 85 77 2.3-8.7 355/2917=53, 356/2918=32...(7) H GLN 82 - HA GLU 381 far 0 95 0 - 8.6-70.8 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 3 assignments used, quality = 0.66: H LEU 84 + HA GLU 81 OK 66 100 83 80 3.0-7.1 337/2.9=46, 353/2918=42...(4) H ARG 78 - HA GLU 81 far 0 83 0 - 5.7-10.7 H GLY 106 - HA GLU 81 far 0 83 0 - 7.2-27.5 Violated in 15 structures by 1.05 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 3.5-5.2 338/3.6=82, 353/2917=77...(5) Violated in 1 structures by 0.01 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 20 assignments used, quality = 0.98: H GLN 82 + HB3 GLU 81 OK 98 100 100 98 2.0-3.8 4.4=69, 2922/1.8=54...(7) H GLU 114 + HB3 GLU 113 OK 28 28 100 98 2.6-4.1 4.3=75, 3817/3.0=47...(5) H GLU 85 - HB3 GLU 81 poor 9 85 30 36 4.4-7.5 2916/3.0=21, 335/3.7=9...(4) H GLU 114 - HB3 GLU 81 far 0 73 0 - 5.7-37.0 H GLN 82 - HB2 ARG 74 far 0 85 0 - 6.2-12.3 H GLU 114 - HB3 GLU 381 far 0 73 0 - 6.7-72.1 H GLN 82 - HB3 GLU 381 far 0 100 0 - 6.9-72.8 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.0-9.3 H GLN 82 - HB3 GLU 413 far 0 47 0 - 7.1-70.7 H GLU 85 - HB3 GLU 413 far 0 34 0 - 7.2-70.9 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 7.3-11.9 H GLU 85 - HB3 GLU 113 far 0 34 0 - 7.7-35.3 H GLU 114 - HB3 GLU 413 far 0 28 0 - 7.9-79.0 H GLU 114 - HB2 ARG 74 far 0 57 0 - 8.0-44.1 H GLU 85 - HB3 GLU 381 far 0 85 0 - 8.4-73.0 H GLN 82 - HB3 GLU 113 far 0 47 0 - 8.5-38.7 H ALA 43 - HB2 ARG 74 far 0 85 0 - 8.8-20.2 H GLU 85 - HB2 ARG 74 far 0 67 0 - 8.9-12.8 H LEU 118 - HB3 GLU 413 far 0 33 0 - 9.4-73.4 H ALA 42 - HB2 ARG 74 far 0 61 0 - 10.0-22.5 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 5 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 - HB2 ARG 74 far 4 85 5 - 3.4-12.3 H GLU 81 - HB3 GLU 381 far 0 100 0 - 6.2-73.5 H GLU 81 - HB3 GLU 113 far 0 47 0 - 6.2-37.8 H GLU 81 - HB3 GLU 413 far 0 47 0 - 6.3-72.9 Violated in 1 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.6 3.7=100 H GLU 81 - HB2 GLU 113 far 0 66 0 - 5.3-38.9 H GLU 81 - HB2 GLU 381 far 0 100 0 - 5.6-73.3 H GLU 81 - HB2 GLU 413 far 0 66 0 - 6.3-74.4 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 16 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 98 100 100 98 1.9-4.4 1062/1.8=77, 4.4=57...(6) H GLU 114 + HB2 GLU 113 OK 40 42 100 95 2.3-4.0 4.3=62, 3826/1.8=43...(7) H GLU 85 - HB2 GLU 81 poor 8 85 28 35 4.0-7.3 2916/3.0=18, 335/3.7=8...(5) H GLU 114 - HB2 GLU 81 far 2 73 3 - 4.3-35.9 H GLU 114 - HB2 GLU 381 far 0 73 0 - 5.6-73.2 H GLN 82 - HB2 GLU 381 far 0 100 0 - 6.5-71.2 H GLU 85 - HB2 GLU 413 far 0 50 0 - 6.6-72.4 H GLU 85 - HB2 GLU 113 far 0 50 0 - 6.9-36.5 H GLN 82 - HB2 GLU 413 far 0 66 0 - 7.2-72.2 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.5-9.5 H GLN 82 - HB2 GLU 113 far 0 66 0 - 7.5-39.8 H GLU 114 - HB2 GLU 413 far 0 42 0 - 8.6-77.8 H LEU 118 - HB2 GLU 413 far 0 49 0 - 9.2-72.2 H LEU 118 - HB3 GLU 60 far 0 77 0 - 9.4-22.7 H GLU 85 - HB2 GLU 381 far 0 85 0 - 9.4-71.4 HE21 GLN 71 - HB2 GLU 113 far 0 62 0 - 9.8-39.2 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HA SER 111 - QB GLN 82 far 2 90 3 - 6.5-38.5 HA SER 111 - QB GLN 382 far 0 90 0 - 8.3-51.1 Violated in 20 structures by 4.19 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 4.4-4.6 ~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 1.9-3.6 272=83, 2624/1.8=71...(8) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.1-9.5 H ARG 74 - QG GLN 82 far 0 76 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 3 out of 8 assignments used, quality = 0.99: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 89 99 93 98 3.3-5.4 385=94, 356/3.6=36...(6) HE21 GLN 71 + HA GLN 71 OK 37 59 70 88 3.9-5.7 3.5/1355=36, 5.5=31...(8) H GLU 85 - HA LEU 89 far 2 79 3 - 2.6-8.7 H GLN 82 - HA LEU 89 far 0 71 0 - 6.7-13.9 H ALA 43 - HA GLN 71 far 0 58 0 - 6.9-14.2 H GLN 82 - HA GLN 382 far 0 92 0 - 7.8-73.4 H ALA 42 - HA GLN 71 far 0 54 0 - 8.1-16.4 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 6 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.3-3.9 3.5=100 H GLN 82 + QG GLN 82 OK 71 76 100 94 1.9-3.8 4.2=71, 3.0/305=41...(7) H GLU 85 - QG GLN 82 far 8 100 8 - 4.2-6.8 H ALA 43 - HG3 GLN 71 far 2 93 3 - 5.0-11.6 H GLN 82 - QG GLN 382 far 0 76 0 - 7.2-54.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.4-13.8 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 2 assignments used, quality = 0.00: H SER 111 - QG GLN 82 far 0 68 0 - 7.5-37.9 H GLN 107 - QG GLN 82 far 0 87 0 - 8.9-31.0 Violated in 20 structures by 7.89 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 - HA GLN 82 far 7 100 8 - 4.4-8.2 H SER 79 - HA LEU 89 far 0 82 0 - 8.4-17.5 Violated in 20 structures by 2.82 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.70: H SER 79 + QG GLN 82 OK 70 100 78 91 2.2-7.7 1031=63, 322/4.2=52...(4) H SER 79 - QG GLN 382 far 0 100 0 - 8.2-52.7 Violated in 9 structures by 1.01 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.77: H PHE 92 + HA LEU 89 OK 77 82 98 97 3.6-5.9 4.1/1386=69, 406/3.6=61...(7) Violated in 4 structures by 0.19 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 1.6-3.5 2.1/1635=67, 3.1/8123=58...(31) Violated in 1 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 = 0.95: QD2 LEU 73 + QB LEU 84 OK 95 95 100 100 3.7-5.4 3067/2.3=78, 3.1/8247=51...(32) Violated in 18 structures by 0.84 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 3 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 2.1-5.0 2997/2.3=81, 2.1/2938=80...(36) QD2 LEU 62 + QB LEU 84 OK 31 96 55 59 4.4-6.5 8196/2998=38...(6) ?HB3 LEU 73 + QB LEU 84 OK 21 39 70 76 4.5-6.7 1777/2938=20...(12) HB3 ARG 44 - QB LEU 84 far 0 81 0 - 9.0-15.4 Violated in 2 structures by 0.03 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.5-3.6 3115/3123=75...(30) ?HB3 LEU 73 + HA LEU 84 OK 29 39 100 75 3.6-5.6 1081/2.9=20...(11) QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.1-8.3 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 7.8-15.2 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 2.0-4.1 2938/2.5=92...(24) 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 5 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-2.8 2.9=100 HG3 GLU 81 - HG2 MET 83 far 7 100 8 - 4.3-9.8 HG3 GLU 113 - HG2 MET 83 far 0 100 0 - 8.7-41.3 HG3 GLU 67 - HG2 MET 83 far 0 57 0 - 9.8-15.2 HG3 GLU 113 - HG2 MET 383 far 0 100 0 - 9.9-71.0 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 5 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 - 5.4-7.8 QB GLU 67 - HG2 MET 83 far 0 63 0 - 7.5-13.5 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.1-13.7 QB GLN 71 - HG2 MET 83 far 0 98 0 - 8.8-11.6 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 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.63: HB3 ARG 78 + HG2 MET 83 OK 52 85 63 99 2.3-13.0 1077/1068=59...(10) ?HB3 LEU 73 + HG2 MET 83 OK 22 56 95 42 3.2-6.3 2953/1.8=25, 1645/3.3=21 QG ARG 108 - HG2 MET 83 far 4 85 5 - 3.9-35.7 HG3 ARG 70 - HG2 MET 83 far 2 85 3 - 5.5-9.7 Violated in 8 structures by 0.28 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 3 out of 11 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 HG2 ARG 78 + HG2 MET 83 OK 32 100 35 91 3.7-13.8 2.9/2946=34...(12) QB LEU 84 + HG2 MET 83 OK 21 93 23 100 4.1-6.6 3000/2.9=45, 2.3/3002=38...(29) ?HB3 LEU 73 - HG2 MET 83 poor 18 26 68 - 3.2-6.3 HB3 ARG 74 - HG2 MET 83 far 11 63 18 - 4.2-8.2 QD LYS 80 - HG2 MET 83 far 6 63 10 - 4.1-9.7 HB2 LEU 86 - HG2 MET 83 far 2 100 3 - 5.1-9.2 HB2 ARG 108 - HG2 MET 83 far 0 99 0 - 5.7-38.0 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 6.1-10.9 QD LYS 80 - HG2 MET 383 far 0 63 0 - 7.7-48.9 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 9.5-26.5 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 1.8-4.7 3004/2.9=91, 8316/3.8=82...(15) ?HB3 LEU 73 + HG2 MET 83 OK 83 95 100 87 3.2-6.3 2954/1.8=33, 1636/3.3=33...(7) QD1 LEU 87 + HG2 MET 83 OK 49 100 50 98 4.5-8.3 3133/2949=53...(13) QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 7.9-12.5 QD1 LEU 65 - HG2 MET 83 far 0 97 0 - 10.0-12.9 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 1.6-4.2 2956/1.8=91, 2937/3.3=87...(33) Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 6.7-10.6 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 7.5-18.7 HD3 ARG 44 - HG3 MET 383 far 0 96 0 - 8.7-73.5 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 8 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.4 3.3=100 HG2 ARG 78 + HG3 MET 83 OK 33 99 38 89 3.9-13.3 2.9/2953=31, ~2780=24...(13) QB LEU 84 - HG3 MET 83 far 6 81 8 - 3.8-6.9 HG LEU 86 - HG3 MET 83 far 5 60 8 - 4.3-8.8 HB3 ARG 74 - HG3 MET 83 far 4 81 5 - 4.9-8.9 HB2 LEU 86 - HG3 MET 83 far 2 96 3 - 5.0-8.7 HB2 ARG 108 - HG3 MET 83 far 2 95 3 - 5.1-38.9 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 9.4-27.3 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 - HG3 MET 83 poor 12 40 30 - 1.9-6.6 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 8.1-11.1 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 4 assignments used, quality = 0.46: HB3 ARG 78 + HG3 MET 83 OK 46 85 55 98 1.7-12.2 2946/1.8=60...(10) ?HB3 LEU 73 - HG3 MET 83 poor 17 56 68 46 1.9-6.6 2946/1.8=29, 1645/3.3=22 QG ARG 108 - HG3 MET 83 far 4 85 5 - 3.9-36.4 HG3 ARG 70 - HG3 MET 83 far 4 85 5 - 5.7-10.9 Violated in 11 structures by 1.90 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 2.3-5.5 3004/2.9=89, 8316/3.8=79...(14) ?HB3 LEU 73 + HG3 MET 83 OK 68 95 80 90 1.9-6.6 2948/1.8=34, 1636/3.3=33...(8) QD1 LEU 87 + HG3 MET 83 OK 32 100 33 98 5.0-8.6 3133/2956=57...(12) QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 7.9-12.4 Violated in 3 structures by 0.02 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 3.3-6.0 2.1/2956=89, 1635/3.3=77...(32) ?HB3 LEU 73 + HG3 MET 83 OK 32 39 98 83 1.9-6.6 2969/2.9=23, 2963/2.9=22...(10) HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 8.7-19.4 QD2 LEU 62 - HG3 MET 83 far 0 100 0 - 9.5-13.1 HB3 ARG 44 - HG3 MET 383 far 0 93 0 - 9.7-75.2 Violated in 5 structures by 0.03 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 2.3-4.7 2937/3.3=76...(30) 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 2 100 3 - 4.8-9.6 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 7.5-42.0 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 5.4-7.1 QG GLU 90 - HB3 MET 83 far 0 97 0 - 7.5-12.7 QB GLN 71 - HB3 MET 83 far 0 98 0 - 8.5-11.5 HB2 LEU 68 - HB3 MET 83 far 0 95 0 - 9.0-13.7 QB GLU 67 - HB3 MET 83 far 0 63 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.1-10.0 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 6.3-16.3 HD3 ARG 44 - HB3 MET 383 far 0 96 0 - 9.0-71.3 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 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 MET 83 OK 100 100 100 100 3.0-5.8 1894/2964=85...(8) QD2 LEU 87 + HB3 MET 83 OK 88 93 98 97 2.9-6.6 3134/2964=69...(11) QD2 LEU 68 - HB3 MET 83 far 0 87 0 - 8.8-13.4 HG LEU 65 - HB3 MET 83 far 0 98 0 - 9.8-14.5 Violated in 1 structures by 0.01 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.98: ?HB3 LEU 73 + HG2 MET 83 OK 94 100 95 99 3.2-6.3 1894/2949=69...(8) QD2 LEU 87 + HG2 MET 83 OK 62 93 73 92 4.1-7.9 3134/2949=50...(13) QD2 LEU 68 - HG2 MET 83 far 0 87 0 - 9.4-13.4 Violated in 6 structures by 0.09 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.0-4.9 3004/1.8=95, 8316/3.0=83...(17) ?HB3 LEU 73 + HB3 MET 83 OK 75 95 90 88 3.0-5.8 1636/4.1=31, 2968/1.8=30...(10) QD1 LEU 87 + HB3 MET 83 OK 53 100 55 96 3.7-7.2 3133/2964=48...(13) QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 6.2-11.5 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 8.2-12.3 Violated in 2 structures by 0.01 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.2-4.9 2.1/2964=75, 1924/3.0=66...(30) ?HB3 LEU 73 + HB3 MET 83 OK 30 39 98 81 3.0-5.8 2969/1.8=23...(11) HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 7.9-17.2 QD2 LEU 62 - HB3 MET 83 far 0 96 0 - 8.6-12.4 Violated in 1 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.4-3.7 1784/3.0=77, 2970/1.8=70...(26) Violated in 0 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.0-10.1 QB GLN 91 - HB2 MET 83 far 0 76 0 - 8.8-11.0 QG ARG 46 - HB2 MET 383 far 0 92 0 - 8.9-61.3 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLU 85 - HB2 MET 83 far 2 65 3 - 4.9-6.6 QB GLU 67 - HB2 MET 83 far 0 63 0 - 8.2-12.2 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.5-12.4 HB2 LEU 68 - HB2 MET 83 far 0 95 0 - 8.5-12.3 QB GLN 71 - HB2 MET 83 far 0 98 0 - 8.5-10.9 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 5 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 1.9-3.5 8316/3.0=86, 3004=85...(18) ?HB3 LEU 73 + HB2 MET 83 OK 85 95 100 89 2.4-4.7 1636/8124=32...(9) QD1 LEU 87 + HB2 MET 83 OK 75 100 78 97 2.4-6.4 3133/2970=47...(14) QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 6.2-11.1 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.8-3.8 2.1/2970=78, 1924/3.0=75...(32) ?HB3 LEU 73 + HB2 MET 83 OK 33 39 100 86 2.4-4.7 2963/1.8=23...(11) HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 8.7-16.6 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.6-4.0 2964/1.8=85, 2973/3.0=84...(28) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-3.5 3.8=82, 3.3/1640=51...(14) QB GLU 85 + HA MET 83 OK 24 65 60 61 3.9-5.8 4.0/382=38, ~1083=18...(4) QG GLU 90 - HA MET 83 far 0 97 0 - 7.3-11.0 QB GLN 71 - HA MET 83 far 0 98 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 2.7-5.7 1924=99, 2.1/2973=88...(23) ?HB3 LEU 73 + HA MET 83 OK 22 39 70 82 4.3-6.9 1777/2973=21...(8) HB3 ARG 44 - HA MET 83 far 0 81 0 - 8.0-18.1 HB3 ARG 44 - HA MET 383 far 0 81 0 - 9.8-73.4 QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.8-11.9 Violated in 8 structures by 0.12 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 1.9-4.1 1784=93, 3067/8316=66...(24) Violated in 1 structures by 0.01 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 9 93 10 - 4.3-6.9 Violated in 20 structures by 2.31 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.91: QD2 LEU 86 + HA MET 83 OK 91 98 98 95 1.6-5.3 2.1/3062=73, 1098/382=52...(6) QG2 VAL 77 - HA MET 83 poor 19 95 20 - 1.7-10.6 QG1 VAL 77 - HA MET 83 far 12 100 13 - 3.5-11.3 ?HB3 LEU 73 - HA MET 83 poor 7 100 28 25 4.3-6.9 8187/2973=25 QG1 VAL 88 - HA MET 83 far 0 99 0 - 7.5-10.4 QQG VAL 104 - HA MET 83 far 0 65 0 - 7.5-19.8 Violated in 7 structures by 0.30 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 3 out of 7 assignments used, quality = 0.99: QE MET 83 + HA MET 83 OK 97 100 98 100 1.6-4.6 1640=93, 8124/3.0=54...(13) HB2 LEU 86 + HA MET 83 OK 49 96 63 82 2.4-5.7 3.1/3062=45, 3.1/2975=40...(4) HG LEU 86 + HA MET 83 OK 27 60 53 87 2.7-5.9 2.1/3062=56, 2.1/2975=49...(5) QB LEU 84 - HA MET 83 far 4 81 5 - 4.6-5.6 HG2 ARG 78 - HA MET 83 far 2 99 3 - 4.1-12.6 HB3 ARG 74 - HA MET 83 far 0 81 0 - 7.2-10.2 HB2 ARG 108 - HA MET 83 far 0 95 0 - 7.2-36.1 Violated in 6 structures by 0.06 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 2 out of 8 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.6-3.5 8124=98, 1640/3.0=57...(14) QB LEU 84 + HB2 MET 83 OK 80 81 100 100 3.8-5.0 2.3/3004=60, 3.2/1078=53...(21) HG LEU 86 - HB2 MET 83 poor 20 60 33 - 3.5-7.8 HB2 LEU 86 - HB2 MET 83 far 12 96 13 - 3.9-7.5 HB2 ARG 108 - HB2 MET 83 far 2 95 3 - 5.0-37.4 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 5.3-7.8 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.6-11.6 HG3 PRO 109 - HB2 MET 83 far 0 63 0 - 9.6-37.0 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 78 - HA MET 83 far 6 85 8 - 4.3-11.8 H ARG 108 - HA MET 83 far 0 60 0 - 9.2-34.8 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.6-2.9 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 4 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 1.9-4.9 4.8=89, 1078/2.9=86...(22) H ARG 78 + HG3 MET 83 OK 41 85 55 89 3.2-11.1 1022/1.8=66, 4.0/2953=39...(5) H ARG 108 - HG3 MET 83 far 0 60 0 - 7.1-37.6 H GLY 106 - HG3 MET 83 far 0 81 0 - 9.8-32.8 Violated in 3 structures by 0.04 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 1.5-4.2 1068/1.8=94, 1648/3.3=68...(15) Violated in 0 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 3 assignments used, quality = 0.98: H GLU 85 + HG2 MET 83 OK 91 99 93 100 4.4-6.8 1083/2.9=97, 355/4.8=73...(7) H GLN 82 + HG2 MET 83 OK 82 92 93 96 2.7-6.9 338/1068=83, 1646/3.3=37...(6) HE21 GLN 71 - HG2 MET 83 far 0 100 0 - 9.6-15.1 Violated in 4 structures by 0.05 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 3 assignments used, quality = 0.99: H LEU 84 + HG2 MET 83 OK 97 97 100 100 1.8-4.7 4.8=96, 1078/2.9=86...(21) H ARG 78 + HG2 MET 83 OK 72 97 75 100 3.0-11.5 1022=97, 1026/2823=49...(6) H ARG 108 - HG2 MET 83 far 0 81 0 - 7.4-36.6 Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.5-4.6 1068=100, 2981/1.8=67...(16) Violated in 2 structures by 0.03 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.1-3.9 1078/1.8=91, 4.6=76...(19) H ARG 78 - HB3 MET 83 far 14 97 15 - 5.1-10.8 H ARG 108 - HB3 MET 83 far 0 81 0 - 6.9-36.9 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.7 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 4 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.6-3.1 1078=95, 2985/1.8=75...(20) H ARG 78 - HB2 MET 83 far 6 85 8 - 5.3-9.3 H ARG 108 - HB2 MET 83 far 0 60 0 - 6.3-36.0 H GLY 106 - HB2 MET 83 far 0 81 0 - 9.5-31.2 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.6 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 5 assignments used, quality = 0.87: HA LEU 84 + HB3 MET 83 OK 71 71 100 100 3.9-5.5 2.9/2985=70, ~1078=57...(17) HA LYS 80 + HB3 MET 83 OK 56 100 60 93 1.7-8.4 2903/4.0=48, 2991/1.8=43...(9) HA ARG 66 - HB3 MET 83 far 2 96 3 - 5.8-12.3 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 6.6-42.0 HD3 PRO 112 - HB3 MET 383 far 0 87 0 - 8.6-69.5 Violated in 11 structures by 0.18 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.95: HA LYS 80 + HB2 MET 83 OK 84 100 88 96 1.7-7.4 2903/4.0=48...(11) HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.6-4.5 2.9/1078=79, 4.0/3004=57...(16) HA ARG 66 - HB2 MET 83 far 5 96 5 - 5.6-10.8 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 6.8-40.9 HD3 PRO 112 - HB2 MET 383 far 0 87 0 - 7.9-70.6 HA VAL 104 - HB2 MET 83 far 0 98 0 - 9.2-30.1 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 2 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 OK 58 100 63 92 1.7-6.2 3117/2.5=37, 3123/3.7=33...(17) ?HB3 LEU 73 - HG LEU 84 poor 11 95 28 42 3.7-6.0 1918/2993=12...(8) QD2 LEU 89 - HG LEU 84 far 2 99 3 - 3.7-10.7 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 4.9-9.6 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 = 1.00: QD1 LEU 73 + HG LEU 84 OK 100 100 100 100 1.9-4.7 2997/2.1=77, ~3067=47...(28) ?HB3 LEU 73 - HG LEU 84 poor 12 39 60 53 3.7-6.0 2997/2.1=17...(7) QD2 LEU 62 - HG LEU 84 far 2 99 3 - 5.1-9.2 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 9.7-16.0 Violated in 10 structures by 0.29 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 2 out of 15 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.2-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 68 93 80 91 1.6-4.4 1636=39, 1640/8316=21...(22) HG2 ARG 70 - QD1 LEU 84 far 5 92 5 - 1.9-6.0 QD LYS 80 - QD1 LEU 84 far 4 87 5 - 3.6-7.6 HB2 ARG 108 - QD1 LEU 84 far 2 100 3 - 1.9-30.8 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.1-9.4 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.4-7.9 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 6.0-10.3 HG3 PRO 109 - QD1 LEU 84 far 0 97 0 - 6.1-29.5 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.0-10.4 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 7.5-30.4 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 7.8-11.8 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 9.6-27.4 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 9.9-47.5 Violated in 4 structures by 0.03 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD1 LEU 84 OK 25 95 33 81 2.5-6.0 2.1/3109=19, 3126=16...(20) HG3 PRO 112 - QD1 LEU 84 far 8 100 8 - 3.5-32.1 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 3.9-7.0 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.6-7.9 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 5.1-45.0 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 6.9-10.4 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 9.0-42.0 HB ILE 100 - QD1 LEU 84 far 0 99 0 - 9.2-20.4 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 9.7-19.2 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 2 assignments used, quality = 0.89: HA ARG 70 + QD1 LEU 84 OK 89 98 95 96 2.0-4.4 3.9/2574=35, 3.6/8322=35...(14) HD3 PRO 109 - QD1 LEU 84 far 0 68 0 - 5.2-30.3 Violated in 9 structures by 0.39 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 73 + QD1 LEU 84 OK 98 100 100 98 1.4-3.0 2.1/3067=41, 1918=35...(30) ?HB3 LEU 73 + QD1 LEU 84 OK 20 39 98 53 1.8-3.9 1777/3067=13...(13) QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 5.4-8.0 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 7.7-13.1 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 10.0-41.8 Violated in 2 structures by 0.07 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 2 out of 15 assignments used, quality = 0.86: QG1 VAL 88 + QB LEU 84 OK 70 95 88 85 2.7-5.9 3.2/3138=35, 2.1/3001=29...(12) QD2 LEU 86 + QB LEU 84 OK 55 100 60 92 3.6-6.8 1098/3009=46...(9) QG2 VAL 77 - QB LEU 84 far 7 99 8 - 3.9-9.8 QG1 VAL 77 - QB LEU 84 far 7 98 8 - 2.4-11.8 QQG VAL 104 - QB LEU 84 far 6 78 8 - 2.4-16.1 ?HB3 LEU 73 - QB LEU 84 lone 6 100 30 19 4.5-6.7 8187/2938=18, 2430/8248=2 QG2 ILE 100 - QB LEU 84 far 0 99 0 - 5.6-17.7 QD2 LEU 86 - QB LEU 384 far 0 100 0 - 8.1-26.0 QD2 LEU 118 - QB LEU 84 far 0 81 0 - 8.2-22.9 HB3 LEU 96 - QB LEU 84 far 0 68 0 - 8.3-15.5 QD1 ILE 100 - QB LEU 84 far 0 93 0 - 8.7-16.6 QD1 LEU 122 - QB LEU 384 far 0 71 0 - 9.2-23.0 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 9.5-31.7 QQG VAL 104 - QB LEU 384 far 0 78 0 - 9.5-14.4 QD1 LEU 122 - QB LEU 84 far 0 71 0 - 9.6-17.0 Violated in 8 structures by 0.17 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 65 - QB LEU 84 far 15 100 15 - 4.2-9.2 ?HB3 LEU 73 - QB LEU 84 far 12 83 15 - 4.5-6.7 HB3 LEU 89 - QB LEU 84 far 9 89 10 - 3.2-7.5 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.3-7.5 HB3 LEU 93 - QB LEU 84 far 0 85 0 - 6.2-13.5 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 8.4-55.8 Violated in 19 structures by 1.09 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.76: HB2 MET 83 + QB LEU 84 OK 76 76 100 100 3.8-5.0 3004/2.3=83, 1078/3.2=67...(21) HG3 GLU 113 - QB LEU 384 far 5 65 8 - 5.2-56.1 HG3 GLU 81 - QB LEU 84 lone 4 76 45 12 4.1-8.4 4.9/3012=8, 2914/3.8=4 HB VAL 77 - QB LEU 84 far 2 99 3 - 4.4-12.7 HG3 GLU 113 - QB LEU 84 lone 0 65 40 0 4.0-33.0 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 9.0-54.8 Violated in 18 structures by 0.45 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.69: HB2 LEU 87 + QB LEU 84 OK 44 81 55 100 2.5-7.2 3.1/3117=55, 4.0/3011=46...(30) HB VAL 88 + QB LEU 84 OK 44 71 65 96 1.9-7.6 1084/3.8=61, 3.0/3138=45...(11) HG2 GLU 67 - QB LEU 84 far 0 68 0 - 6.9-11.0 HG2 GLN 101 - QB LEU 84 far 0 68 0 - 8.3-17.0 Violated in 4 structures by 0.09 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: HG2 MET 83 + QD1 LEU 84 OK 99 100 100 100 1.8-4.7 2.9/3004=67, 3.8/8316=56...(15) HB2 CYS 69 + QD1 LEU 84 OK 62 97 75 86 2.3-6.4 984/8323=45, 4.7/8321=28...(9) HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.2-13.0 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 8.5-40.3 HB3 PHE 50 - QD1 LEU 84 far 0 73 0 - 9.0-11.7 Violated in 10 structures by 0.12 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 6.1-10.6 HG2 GLU 67 - QD1 LEU 84 far 0 89 0 - 6.1-9.7 HG2 GLN 101 - QD1 LEU 84 far 0 89 0 - 9.9-18.1 Violated in 20 structures by 3.05 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 5 assignments used, quality = 0.84: HB2 MET 83 + QD1 LEU 84 OK 84 85 100 99 1.9-3.5 3.0/8316=58...(17) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.0-8.4 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 5.3-32.4 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 5.7-9.7 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 6.1-44.1 Violated in 1 structures by 0.01 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.89: HG2 MET 83 + QB LEU 84 OK 80 87 93 100 4.1-6.6 2.9/3000=82, 4.8/3013=72...(29) HB2 CYS 69 + QB LEU 84 OK 45 73 70 88 4.2-7.9 4.7/8249=60, 3002/2.3=33...(7) Violated in 10 structures by 0.26 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.80: HD2 PRO 75 + QD1 LEU 84 OK 80 100 83 97 1.6-5.7 1.8/8315=58, 3.6/3007=42...(13) HB3 SER 79 - QD1 LEU 84 far 12 99 13 - 3.4-7.7 HB3 SER 111 - QD1 LEU 84 far 5 97 5 - 4.7-33.1 HA PRO 112 - QD1 LEU 84 far 4 71 5 - 3.9-29.8 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 6.0-8.3 HB3 SER 111 - QD1 LEU 384 far 0 97 0 - 6.7-43.5 HA ARG 46 - QD1 LEU 384 far 0 73 0 - 7.4-48.2 HA PRO 112 - QD1 LEU 384 far 0 71 0 - 7.5-42.4 HA PHE 92 - QD1 LEU 84 far 0 96 0 - 8.0-11.5 HA ILE 100 - QD1 LEU 84 far 0 99 0 - 9.6-21.4 Violated in 13 structures by 0.48 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.77: HA PRO 75 + QD1 LEU 84 OK 77 99 80 97 2.9-8.5 3.6/3006=56, 3.6/8315=43...(11) HA ARG 108 - QD1 LEU 84 far 5 68 8 - 3.6-31.1 HA GLN 107 - QD1 LEU 84 far 0 93 0 - 5.7-28.0 Violated in 11 structures by 0.76 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 76 - QB LEU 84 far 7 100 8 - 1.7-12.2 HA GLU 67 - QB LEU 84 far 5 93 5 - 5.3-8.9 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.4-6.7 HA ARG 103 - QB LEU 84 far 0 90 0 - 8.3-21.8 HA LEU 86 - QB LEU 384 far 0 99 0 - 9.2-53.6 HA GLU 60 - QB LEU 84 far 0 71 0 - 9.5-15.0 Violated in 18 structures by 1.56 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 100 4.0-4.6 358/3.8=51, 3023/2.3=50...(16) HZ PHE 47 - QB LEU 84 far 5 90 5 - 5.3-19.4 HZ PHE 47 - QB LEU 384 far 0 90 0 - 5.7-54.8 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 8.0-10.2 Violated in 20 structures by 0.38 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 3.7-4.8 3017/2.5=65, 359/3009=61...(16) Violated in 13 structures by 0.18 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.1-3.3 3.8=92, 355/3013=59...(14) H GLN 82 + QB LEU 84 OK 25 73 60 57 4.2-6.2 4.6/3014=29, 354/3.2=17...(8) HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + QB LEU 84 OK 99 100 100 99 2.2-2.8 3.2=99 H ARG 78 - QB LEU 84 far 2 68 3 - 3.7-9.9 H GLY 106 - QB LEU 84 far 0 93 0 - 5.9-25.3 H ALA 102 - QB LEU 84 far 0 60 0 - 8.6-20.0 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 3.9-5.0 353/3.2=82, 1074/2.3=59...(14) Violated in 7 structures by 0.13 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 3.0-5.0 3020/2.5=77, 364/3011=75...(17) Violated in 1 structures by 0.02 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 4 assignments used, quality = 0.96: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.2-3.7 3009/2.5=89, 358/3.6=84...(14) HZ PHE 47 + HA LEU 84 OK 45 73 78 80 4.9-20.1 296/3128=48, 321/3020=31...(5) HZ PHE 47 - HA LEU 384 far 4 73 5 - 5.2-76.1 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 2.7-3.8 3011/2.5=66...(14) H ALA 95 - HA LEU 84 far 0 68 0 - 8.0-13.9 Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.2-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.4-7.4 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.3-2.8 2.9=100 H ARG 78 - HA LEU 84 far 0 68 0 - 6.3-11.0 H GLY 106 - HA LEU 84 far 0 93 0 - 9.2-28.6 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 2.6-5.2 3098/3123=70...(14) Violated in 1 structures by 0.03 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.96: H GLU 85 + HG LEU 84 OK 96 97 100 99 3.0-5.4 3024/2.1=73, 1087/2.5=68...(7) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.8-12.2 Violated in 16 structures by 0.54 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 99 1.7-3.9 3025/2.1=72, 3013/2.5=68...(12) H ARG 78 - HG LEU 84 far 0 68 0 - 5.2-10.3 H GLY 106 - HG LEU 84 far 0 93 0 - 7.3-29.4 Violated in 8 structures by 0.12 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.5-5.2 3009/2.3=83, 382/8316=68...(15) HZ PHE 47 - QD1 LEU 84 far 13 73 18 - 5.0-17.1 HZ PHE 47 - QD1 LEU 384 far 4 73 5 - 4.5-45.5 HD1 TRP 72 - QD1 LEU 84 far 3 65 5 - 5.7-7.9 Violated in 18 structures by 0.25 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 3.5-4.5 1087/2.3=70, 3021/2.1=70...(15) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 6.0-9.5 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.4-15.2 Violated in 12 structures by 0.12 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.4-2.4 3013/2.3=65, 3022/2.1=60...(21) H ARG 78 - QD1 LEU 84 far 2 68 3 - 4.1-7.4 H GLY 106 - QD1 LEU 84 far 0 93 0 - 8.0-25.7 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.75: H ARG 74 + QD1 LEU 84 OK 59 63 98 97 1.6-5.4 4.8/3006=46, 314/2996=39...(16) H GLN 71 + QD1 LEU 84 OK 39 93 43 98 4.6-7.1 3.6/2996=69, 285/2574=50...(11) Violated in 5 structures by 0.13 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.46: H ARG 66 + QD1 LEU 84 OK 46 87 73 73 4.5-8.3 3.0/2431=27, 3.3/2427=18...(7) H LEU 65 - QD1 LEU 84 far 0 60 0 - 6.5-10.1 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 7.0-14.4 HE ARG 44 - QD1 LEU 384 far 0 71 0 - 7.4-41.4 Violated in 18 structures by 1.48 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 84 - HG3 GLU 81 far 17 96 18 - 5.0-8.4 QD2 LEU 89 - HG3 GLU 81 far 5 93 5 - 4.4-13.4 QD2 LEU 89 - HG3 GLU 381 far 0 93 0 - 6.2-46.1 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 7.0-10.3 QD1 LEU 65 - HG3 GLU 81 far 0 100 0 - 8.9-15.3 Violated in 20 structures by 1.84 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 13 assignments used, quality = 0.00: QD2 LEU 89 - HG2 GLU 85 poor 17 56 48 63 1.9-6.8 3182/1.8=29, ~3180=21...(4) QD1 LEU 84 - HG2 GLU 81 far 14 96 15 - 5.3-8.8 QD1 LEU 87 - HG2 GLU 85 far 10 58 18 - 4.7-8.6 QD1 LEU 84 - HG2 GLU 85 far 9 58 15 - 5.3-7.3 QD2 LEU 89 - HG2 GLU 381 far 2 93 3 - 4.9-47.5 QD2 LEU 89 - HG2 GLU 81 far 2 93 3 - 5.1-13.7 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 6.4-11.1 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 6.9-11.8 QD2 LEU 89 - HG2 GLU 385 far 0 56 0 - 7.0-47.0 QD1 LEU 84 - HG2 GLU 385 far 0 58 0 - 8.2-44.1 QD1 LEU 65 - HG2 GLU 81 far 0 100 0 - 8.7-16.3 Violated in 16 structures by 0.42 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 0 out of 11 assignments used, quality = 0.00: QD2 LEU 86 - HG3 GLU 85 poor 20 68 40 73 3.1-7.9 3031/1.8=67, 1090/3037=16 QG1 VAL 88 - HG3 GLU 85 far 7 98 8 - 4.5-8.9 QD1 LEU 93 - HG3 GLU 85 far 6 85 8 - 3.6-10.5 QG1 VAL 77 - HG3 GLU 85 far 5 95 5 - 2.0-16.4 QD1 LEU 118 - HG3 GLU 85 far 0 90 0 - 7.4-24.3 QD1 LEU 118 - HG3 GLU 385 far 0 90 0 - 8.3-36.9 QD2 LEU 118 - HG3 GLU 385 far 0 100 0 - 8.3-36.0 QD2 LEU 118 - HG3 GLU 85 far 0 100 0 - 8.4-23.4 QG2 ILE 100 - HG3 GLU 85 far 0 90 0 - 8.6-18.4 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 8.8-46.0 Violated in 15 structures by 0.74 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 23 assignments used, quality = 0.39: QD2 LEU 86 + HG2 GLU 85 OK 39 68 65 88 1.9-8.1 3030/1.8=85, 1090/1085=20 QG1 VAL 88 - HG2 GLU 85 far 15 98 15 - 4.4-9.2 QD1 LEU 93 - HG2 GLU 85 far 8 85 10 - 4.6-11.5 QG1 VAL 77 - HG2 GLU 85 far 5 95 5 - 2.4-15.6 QG1 VAL 77 - HG2 GLU 81 far 3 57 5 - 5.1-14.6 QD2 LEU 86 - HG2 GLU 381 far 1 37 3 - 5.4-41.5 QD2 LEU 86 - HG2 GLU 81 far 1 37 3 - 5.7-11.5 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 6.2-15.3 QG1 VAL 88 - HG2 GLU 381 far 0 61 0 - 6.3-48.3 QD1 LEU 118 - HG2 GLU 85 far 0 90 0 - 7.4-25.6 QD1 LEU 93 - HG2 GLU 81 far 0 49 0 - 7.7-17.7 QD2 LEU 118 - HG2 GLU 81 far 0 65 0 - 7.7-28.0 QD1 LEU 118 - HG2 GLU 385 far 0 90 0 - 8.7-35.9 QD2 LEU 118 - HG2 GLU 85 far 0 100 0 - 8.9-24.6 QD1 LEU 118 - HG2 GLU 81 far 0 53 0 - 8.9-28.4 QD2 LEU 118 - HG2 GLU 381 far 0 65 0 - 9.0-40.5 QD2 LEU 118 - HG2 GLU 385 far 0 100 0 - 9.0-35.0 QD1 LEU 118 - HG2 GLU 381 far 0 53 0 - 9.3-41.3 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 9.4-45.0 QG2 ILE 100 - HG2 GLU 85 far 0 90 0 - 9.8-19.5 QD2 LEU 86 - HG2 GLU 385 far 0 68 0 - 9.9-44.3 Violated in 13 structures by 1.36 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 10 assignments used, quality = 0.52: QG1 VAL 88 + HA GLU 85 OK 52 90 60 96 2.1-6.7 2.1/3151=72, 3033/2.5=47...(8) QD1 LEU 93 - HA GLU 85 far 7 96 8 - 2.2-10.2 QG1 VAL 77 - HA GLU 85 far 4 83 5 - 2.8-15.6 QG2 ILE 100 - HA GLU 85 far 0 76 0 - 7.6-17.7 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 8.2-24.1 QD2 LEU 118 - HA GLU 85 far 0 99 0 - 8.4-23.2 QD1 LEU 118 - HA GLU 385 far 0 98 0 - 8.6-38.7 HB3 LEU 96 - HA GLU 85 far 0 100 0 - 9.3-15.6 QD2 LEU 118 - HA GLU 385 far 0 99 0 - 9.4-37.9 Violated in 18 structures by 1.37 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 11 assignments used, quality = 0.44: QG1 VAL 88 + QB GLU 85 OK 44 90 50 98 3.5-7.7 3032/2.5=85, ~3151=56...(7) QD1 LEU 93 - QB GLU 85 far 10 96 10 - 2.7-10.2 QG1 VAL 77 - QB GLU 85 far 6 83 8 - 3.4-13.5 QG2 ILE 100 - QB GLU 85 far 0 76 0 - 7.6-16.8 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 7.7-21.5 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 7.7-22.2 QD1 LEU 118 - QB GLU 385 far 0 98 0 - 8.6-22.7 QD2 LEU 118 - QB GLU 385 far 0 99 0 - 8.7-21.9 QG1 VAL 88 - QB GLU 385 far 0 90 0 - 9.3-30.8 HB3 LEU 96 - QB GLU 85 far 0 100 0 - 9.9-16.0 Violated in 19 structures by 1.72 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 12 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 12 52 60 39 2.2-7.5 344/4.9=23, 342/4.9=20 HA SER 79 - HG2 GLU 81 poor 9 52 43 39 4.2-8.8 344/4.9=23, 342/4.9=21 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 6.7-11.5 HA PRO 109 - HG2 GLU 85 far 0 100 0 - 6.9-33.6 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.5-11.6 HA PRO 109 - HG2 GLU 81 far 0 65 0 - 7.9-38.0 HA PRO 109 - HG2 GLU 381 far 0 65 0 - 8.1-71.4 HA PRO 109 - HG2 GLU 385 far 0 100 0 - 8.1-64.6 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 8.9-73.0 HA SER 79 - HG2 GLU 385 far 0 89 0 - 9.4-68.9 HA SER 79 - HG2 GLU 381 far 0 52 0 - 9.5-73.4 HB2 SER 79 - HG2 GLU 385 far 0 89 0 - 9.8-68.6 Violated in 13 structures by 0.73 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 6.5-13.2 HA PRO 109 - HG3 GLU 85 far 0 100 0 - 6.6-32.2 HA PRO 109 - HG3 GLU 385 far 0 100 0 - 6.8-65.8 HA SER 79 - HG3 GLU 85 far 0 89 0 - 8.4-13.0 Violated in 20 structures by 3.52 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.27: H SER 111 + HG3 GLU 85 OK 27 100 30 89 3.7-34.4 3041/2.5=75, 555/1389=29...(5) H SER 111 - HG3 GLU 385 far 10 100 10 - 3.9-69.3 H GLN 107 - HG3 GLU 85 far 0 98 0 - 7.4-26.5 Violated in 19 structures by 4.89 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 6 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 98 2.5-4.4 1085/1.8=76, 3.0/325=64...(7) H GLN 82 - HG3 GLU 85 far 2 100 3 - 5.0-8.4 H GLU 114 - HG3 GLU 385 far 2 76 3 - 4.5-69.2 H GLU 114 - HG3 GLU 85 far 0 76 0 - 5.9-33.3 H GLN 82 - HG3 GLU 385 far 0 100 0 - 7.6-74.0 H GLU 85 - HG3 GLU 385 far 0 83 0 - 9.6-74.8 Violated in 17 structures by 0.27 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 8 assignments used, quality = 0.00: H SER 111 - HG2 GLU 85 far 17 99 18 - 3.9-35.8 H SER 111 - HG2 GLU 385 far 7 99 8 - 4.1-68.1 H GLN 107 - HG2 GLU 85 far 2 100 3 - 6.0-28.0 H GLN 107 - HG2 GLU 81 far 2 65 3 - 5.2-32.2 H SER 111 - HG2 GLU 381 far 2 64 3 - 5.7-74.8 H SER 111 - HG2 GLU 81 far 2 64 3 - 6.0-39.7 HE21 GLN 107 - HG2 GLU 85 far 0 68 0 - 6.8-24.8 HE21 GLN 107 - HG2 GLU 81 far 0 37 0 - 8.5-28.2 Violated in 19 structures by 2.14 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 1.9-3.9 1085=75, 3037/1.8=62...(6) H GLN 82 + HG2 GLU 81 OK 45 60 80 95 1.9-5.4 1062/3.0=54, 1058/1.8=50...(8) H GLN 82 - HG2 GLU 85 far 10 97 10 - 4.5-7.9 H GLU 85 - HG2 GLU 81 far 4 58 8 - 3.6-9.5 H GLU 85 - HG2 GLU 381 far 0 58 0 - 6.9-73.7 H GLN 82 - HG2 GLU 385 far 0 97 0 - 7.7-72.8 H GLN 82 - HG2 GLU 381 far 0 60 0 - 7.8-73.6 H LEU 118 - HG2 GLU 381 far 0 36 0 - 9.6-69.1 Violated in 1 structures by 0.01 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.45: H SER 111 + QB GLU 85 OK 45 99 53 87 3.8-31.4 3036/2.5=58, 537/3043=47...(6) H SER 111 - QB GLU 385 far 7 99 8 - 4.6-51.7 H GLN 107 - QB GLU 85 far 0 100 0 - 6.7-24.6 HE21 GLN 107 - QB GLU 85 far 0 68 0 - 7.3-21.4 Violated in 19 structures by 4.41 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.79: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.6 3.4=100 H GLN 82 + QB GLU 85 OK 38 100 85 45 3.6-6.5 ~385=22, ~3190=11...(7) H GLU 114 - QB GLU 85 far 0 90 0 - 5.7-30.4 H GLU 114 - QB GLU 385 far 0 90 0 - 6.1-51.7 H GLN 82 - QB GLU 385 far 0 100 0 - 7.2-55.5 H GLU 85 - QB GLU 385 far 0 65 0 - 9.6-55.8 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 4 assignments used, quality = 0.24: H GLY 110 + QB GLU 85 OK 24 99 33 73 4.6-30.7 537/3041=71, 3.0/3712=6 H GLU 113 - QB GLU 385 far 7 100 8 - 5.6-53.9 H GLY 110 - QB GLU 385 far 5 99 5 - 5.6-50.3 H GLU 113 - QB GLU 85 lone 1 100 25 3 5.0-31.5 3725/3738=3 Violated in 19 structures by 4.42 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.8 3.0=100 H GLU 114 - HA GLU 85 far 0 76 0 - 5.8-32.7 H GLN 82 - HA GLU 85 far 0 100 0 - 6.0-8.4 H GLU 114 - HA GLU 385 far 0 76 0 - 6.4-71.5 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 = 0.95: H VAL 88 + HA GLU 85 OK 95 100 95 100 3.7-5.5 372=98, 1121/3151=62...(6) Violated in 17 structures by 0.68 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 81 100 88 93 2.6-5.6 1886=52, 1.8/1888=49...(6) HB3 LEU 62 - HA LEU 386 far 0 87 0 - 8.1-71.7 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-2.7 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 7 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 QG2 VAL 77 - HB3 LEU 86 far 2 100 3 - 3.3-13.7 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 5.3-13.9 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 6.2-8.9 QQG VAL 104 - HB3 LEU 86 far 0 92 0 - 7.7-17.7 QD1 LEU 122 - HB3 LEU 386 far 0 87 0 - 9.9-34.0 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 14 assignments used, quality = 0.39: QD1 LEU 87 + QD2 LEU 86 OK 39 99 60 65 1.5-5.6 3.1/3052=21, 3096/4.5=12...(14) QD1 LEU 84 - QD2 LEU 86 poor 13 99 25 52 3.0-6.1 8316/2975=16...(7) ?HB3 LEU 73 - QD2 LEU 86 far 2 96 3 - 3.8-7.4 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.7-7.7 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 5.5-11.8 QD2 LEU 89 - QD2 LEU 422 far 0 75 0 - 5.7-14.8 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 5.9-9.7 QD2 LEU 45 - QD2 LEU 386 far 0 90 0 - 7.2-23.1 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 7.7-18.5 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 7.8-15.4 QD1 LEU 65 - QD2 LEU 422 far 0 75 0 - 8.5-15.1 QD2 LEU 45 - QD2 LEU 422 far 0 65 0 - 9.1-07.5 QD1 LEU 65 - QD2 LEU 122 far 0 75 0 - 9.4-12.6 QD1 LEU 87 - QD2 LEU 422 far 0 76 0 - 10.0-11.7 Violated in 17 structures by 1.22 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 4 out of 24 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 86 OK 54 100 63 87 1.5-5.7 2.1/3049=50, 3.0/3052=30...(18) HG2 ARG 123 + QD2 LEU 122 OK 36 72 75 67 1.9-6.5 2.5/4039=28, 4044/5.0=14...(11) HG2 ARG 103 + QD2 LEU 122 OK 24 54 68 67 1.9-9.2 ~4007=17, 2.5/3546=16...(15) HB ILE 100 - QD2 LEU 122 far 12 77 15 - 1.8-12.0 HB3 ARG 124 - QD2 LEU 122 far 9 71 13 - 2.9-8.4 HG2 ARG 103 - QD2 LEU 422 far 4 54 8 - 2.3-50.2 HB ILE 100 - QD2 LEU 422 far 2 77 3 - 4.2-45.3 HG2 ARG 123 - QD2 LEU 422 far 2 72 3 - 2.5-49.8 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.6-8.5 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 4.8-10.7 HB3 ARG 124 - QD2 LEU 422 far 0 71 0 - 5.1-45.5 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.4-31.7 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.0-9.8 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 7.0-11.5 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 7.1-20.1 HB3 GLU 53 - QD2 LEU 422 far 0 58 0 - 7.6-42.9 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 7.6-42.3 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 7.7-31.7 QB ARG 48 - QD2 LEU 422 far 0 42 0 - 8.7-17.2 HB3 GLU 41 - QD2 LEU 386 far 0 92 0 - 8.8-43.0 HG2 GLN 91 - QD2 LEU 422 far 0 44 0 - 8.9-35.5 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 9.9-40.6 HB3 GLU 53 - QD2 LEU 386 far 0 83 0 - 10.0-44.7 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 10 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 86 far 5 99 5 - 4.5-7.0 ?HB3 LEU 73 - QD2 LEU 86 lone 4 84 33 15 3.8-7.4 3169/3049=7, 1781/8187=5 HB3 LEU 93 - QD2 LEU 422 far 1 40 3 - 3.6-39.3 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.1-11.4 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 7.8-12.7 HB3 LEU 89 - QD2 LEU 422 far 0 76 0 - 8.6-36.2 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 8.8-17.1 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 8.8-41.0 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 9.2-12.5 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 16 assignments used, quality = 0.62: HB2 LEU 87 + QD2 LEU 86 OK 62 78 85 94 1.5-5.9 3.1/3049=57, 4.0/1105=25...(15) QG GLU 125 - QD2 LEU 122 far 8 78 10 - 3.1-9.4 QB GLN 107 - QD2 LEU 122 far 8 76 10 - 3.6-9.9 HG2 PRO 97 - QD2 LEU 122 far 7 56 13 - 4.6-13.8 HB2 PRO 126 - QD2 LEU 122 far 6 76 8 - 3.5-12.4 HG2 PRO 97 - QD2 LEU 422 far 3 56 5 - 4.9-46.0 HB VAL 88 - QD2 LEU 86 far 2 87 3 - 5.0-8.5 HG3 GLU 76 - QD2 LEU 86 far 2 81 3 - 2.9-15.2 HB2 PRO 126 - QD2 LEU 422 far 2 76 3 - 5.1-44.0 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 5.8-31.4 QB GLN 107 - QD2 LEU 422 far 0 76 0 - 6.0-29.4 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 6.5-21.9 QB GLN 107 - QD2 LEU 86 far 0 99 0 - 8.7-23.7 HB2 GLN 64 - QD2 LEU 86 far 0 78 0 - 9.2-15.1 QG GLU 125 - QD2 LEU 386 far 0 100 0 - 9.3-15.3 HB2 LEU 87 - QD2 LEU 422 far 0 54 0 - 9.9-35.2 Violated in 9 structures by 0.45 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 2.0-2.7 3.1=100 ?HB3 LEU 73 - QD1 LEU 86 far 4 84 5 - 4.9-7.1 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.8-8.3 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 7.7-12.5 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 11 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 poor 20 100 20 - 2.7-6.6 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 5.4-18.9 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.9-8.4 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 6.0-11.0 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 6.7-10.2 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 7.3-10.8 QB ARG 48 - QD1 LEU 386 far 0 63 0 - 7.6-31.0 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 7.9-33.2 HB3 GLU 41 - QD1 LEU 386 far 0 92 0 - 8.0-43.2 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 9.1-40.4 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 16 assignments used, quality = 0.99: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 2.0-2.6 3.1=83, 342/2.1=63...(16) QE MET 83 + QD1 LEU 86 OK 23 100 33 72 1.7-6.3 2937/3068=33...(8) QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.1-7.0 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 5.4-18.9 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 5.5-13.9 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 6.7-10.2 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 7.3-10.8 QB ARG 48 - QD1 LEU 386 far 0 97 0 - 7.6-31.0 HB3 GLU 41 - QD1 LEU 386 far 0 73 0 - 8.0-43.2 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 9.0-14.5 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 9.0-11.9 HB2 LEU 45 - QD1 LEU 386 far 0 90 0 - 9.3-47.2 HB2 ARG 108 - QD1 LEU 86 far 0 99 0 - 9.3-29.1 QE MET 83 - QD1 LEU 386 far 0 100 0 - 9.4-19.4 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 9.8-24.4 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 = 0.58: HG3 MET 83 + QD1 LEU 86 OK 58 99 68 87 3.0-6.6 3.8/3062=57...(5) QG GLU 90 - QD1 LEU 86 lone 0 89 38 0 4.1-7.9 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 7.8-10.4 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 8.1-12.2 Violated in 16 structures by 0.97 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 85 - QD1 LEU 86 poor 20 100 20 - 4.4-8.3 HG2 PRO 40 - QD1 LEU 86 far 5 98 5 - 5.0-20.1 HG3 GLU 76 - QD1 LEU 86 far 3 68 5 - 2.6-14.0 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.0-8.3 HG2 PRO 40 - QD1 LEU 386 far 0 98 0 - 7.2-40.0 HB2 PRO 38 - QD1 LEU 86 far 0 98 0 - 7.6-16.9 Violated in 20 structures by 1.39 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 2 out of 6 assignments used, quality = 0.81: HD3 ARG 44 + QD1 LEU 86 OK 64 97 93 72 2.1-11.9 186/3081=42, 1836/260=33 HG2 MET 83 + QD1 LEU 86 OK 47 73 65 98 2.3-6.7 1.8/3056=88, 3.8/3062=68...(5) HB2 CYS 69 - QD1 LEU 86 poor 17 87 20 - 4.8-8.7 HD3 ARG 44 - QD1 LEU 386 far 2 97 3 - 3.4-44.0 HB3 ASP 37 - QD1 LEU 86 far 0 83 0 - 8.3-20.3 HB3 PHE 50 - QD1 LEU 86 far 0 100 0 - 9.4-13.3 Violated in 4 structures by 0.17 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 6 assignments used, quality = 0.00: QB PRO 40 - QD1 LEU 86 poor 10 90 25 43 4.8-16.7 1567/225=35, 251/260=12 HD3 ARG 78 - QD1 LEU 86 far 6 83 8 - 4.5-14.9 HA ARG 44 - QD1 LEU 86 far 2 85 3 - 4.8-12.0 HA ARG 44 - QD1 LEU 386 far 0 85 0 - 5.8-45.1 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 6.0-8.3 QB PRO 40 - QD1 LEU 386 far 0 90 0 - 7.0-26.2 Violated in 20 structures by 1.17 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 78 - QD1 LEU 86 far 3 68 5 - 4.7-15.4 HE2 LYS 80 - QD1 LEU 86 far 2 99 3 - 3.7-12.5 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 5.8-8.4 HE2 LYS 80 - QD1 LEU 386 far 0 99 0 - 6.0-43.0 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 8.2-13.6 HB2 CYS 49 - QD1 LEU 86 far 0 99 0 - 8.6-15.2 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 9.3-11.7 HD2 ARG 66 - QD1 LEU 386 far 0 100 0 - 9.3-40.6 Violated in 19 structures by 2.08 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.60: HA LEU 73 + QD1 LEU 86 OK 60 100 65 92 3.9-6.4 2650=72, 1783/3068=61...(6) QD ARG 46 - QD1 LEU 386 far 0 73 0 - 6.8-32.4 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 7.4-12.4 QD ARG 46 - QD1 LEU 86 far 0 73 0 - 9.4-14.1 HB2 PHE 50 - QD1 LEU 86 far 0 60 0 - 9.9-12.8 Violated in 20 structures by 1.51 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.85: HA MET 83 + QD1 LEU 86 OK 85 90 100 95 1.8-4.5 1784/3068=51...(8) HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 5.9-19.7 HD3 PRO 40 - QD1 LEU 386 far 0 85 0 - 9.7-39.7 Violated in 5 structures by 0.10 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 9 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 10 100 23 43 2.8-8.1 2937/3065=17, ~3056=11...(7) QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.3-7.5 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 6.6-24.1 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 6.7-12.9 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 7.9-18.1 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 8.6-14.5 HB2 ARG 108 - HB3 LEU 86 far 0 99 0 - 9.2-33.1 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 2 out of 7 assignments used, quality = 0.96: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 3.0=100 HG LEU 87 + HB3 LEU 86 OK 26 97 33 81 2.8-7.2 3100/4.3=27...(14) HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 4.9-11.9 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.4-9.0 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 6.6-24.1 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.9-37.2 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 9.0-71.2 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 = 0.80: QD2 LEU 73 + HB3 LEU 86 OK 80 83 98 99 2.1-5.0 3068/3.1=62, 198/191=47...(16) Violated in 7 structures by 0.19 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 2.3-4.8 3068/2.1=98...(18) Violated in 4 structures by 0.12 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 2.0-3.7 2.1/2997=69, 2938/2.3=48...(31) Violated in 8 structures by 0.08 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 73 + QD1 LEU 86 OK 97 100 100 97 1.6-3.8 1783/3061=33...(18) Violated in 6 structures by 0.08 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 2 60 3 - 4.6-7.8 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.2-13.8 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 9.5-14.5 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 4 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.6 4.0=98, 3073/1.8=76...(17) HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 5.8-21.7 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 6.5-8.6 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 8.7-76.5 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.96: HH2 TRP 72 + HB3 LEU 86 OK 82 97 85 100 2.5-6.5 2.5/191=88, 207/3065=59...(15) HZ2 TRP 72 + HB3 LEU 86 OK 78 78 100 100 2.0-5.3 191=78, 2.8/255=62...(15) QE PHE 47 - HB3 LEU 86 far 13 87 15 - 4.6-18.4 QE PHE 47 - HB3 LEU 386 far 0 87 0 - 8.1-57.9 Violated in 2 structures by 0.01 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.4-3.7 4.0=93, 3071/1.8=72...(16) HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 6.2-8.8 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.5-21.4 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 9.3-76.4 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.98: HZ2 TRP 72 + HB2 LEU 86 OK 93 93 100 100 1.7-5.0 191/1.8=91, 194/3.1=75...(19) HH2 TRP 72 + HB2 LEU 86 OK 76 85 90 100 1.9-6.8 ~191=68, ~194=49...(18) QE PHE 47 - HB2 LEU 86 far 10 97 10 - 5.1-18.1 QE PHE 47 - HB2 LEU 386 far 0 97 0 - 8.6-57.8 Violated in 0 structures by 0.00 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.9-4.4 1098/2.1=64, 1099/2.1=62...(19) HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.8-19.2 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 6.5-9.3 HZ PHE 47 - HG LEU 386 far 0 95 0 - 6.7-75.8 Violated in 10 structures by 0.33 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 1.9-5.0 359/3075=75, 3084/342=71...(14) H ARG 46 - HG LEU 386 far 0 63 0 - 9.7-74.6 Violated in 5 structures by 0.08 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.5-4.1 1098=98, 3075/2.1=70...(19) HD1 TRP 72 + QD2 LEU 86 OK 26 90 30 94 4.2-7.6 225/2.1=53, 224=39...(9) HZ PHE 47 - QD2 LEU 86 far 9 95 10 - 4.4-15.4 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 5.4-46.7 HZ PHE 47 - QD2 LEU 422 far 0 69 0 - 9.7-35.4 Violated in 8 structures by 0.13 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 3 out of 10 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 86 OK 93 93 100 100 1.5-5.1 193=85, 194/2.1=66...(18) HH2 TRP 72 + QD2 LEU 86 OK 80 85 95 99 1.9-6.1 2.5/193=64, 205/3049=45...(16) H ARG 103 + QD2 LEU 122 OK 21 54 55 69 3.5-10.3 3994/2.1=27...(10) H ILE 100 - QD2 LEU 122 poor 18 63 48 58 3.7-13.6 ~4005=24, 3994/2.1=20...(12) QE PHE 47 - QD2 LEU 86 poor 12 97 58 22 3.9-12.9 318/3049=20, 1787/8187=2 QE PHE 47 - QD2 LEU 386 far 5 97 5 - 5.5-31.2 H ILE 100 - QD2 LEU 422 far 3 63 5 - 4.8-46.9 H ARG 103 - QD2 LEU 422 far 1 54 3 - 2.9-46.9 H GLU 67 - QD2 LEU 86 far 0 98 0 - 7.7-11.9 QE PHE 47 - QD2 LEU 422 far 0 73 0 - 9.3-19.9 Violated in 1 structures by 0.04 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 1 out of 9 assignments used, quality = 0.52: H ARG 124 + QD2 LEU 122 OK 52 78 85 78 1.9-6.1 1337/2.1=32, 4.0/4039=28...(7) H ARG 124 - QD2 LEU 422 far 4 78 5 - 4.7-47.5 H ARG 108 - QD2 LEU 122 far 2 68 3 - 4.4-12.8 H LEU 73 - QD2 LEU 86 far 0 97 0 - 5.2-8.1 H ARG 78 - QD2 LEU 86 far 0 73 0 - 5.7-11.9 H ARG 108 - QD2 LEU 422 far 0 68 0 - 8.0-43.5 H CYS 49 - QD2 LEU 86 far 0 71 0 - 8.7-13.0 H CYS 49 - QD2 LEU 386 far 0 71 0 - 9.6-49.2 H ARG 108 - QD2 LEU 86 far 0 93 0 - 9.9-28.0 Violated in 17 structures by 0.90 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 2 out of 4 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.3-4.3 1099=97, 3075/2.1=74...(15) HD1 TRP 72 + QD1 LEU 86 OK 60 90 68 99 4.0-6.3 225=74, 227/3068=44...(10) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 6.4-16.5 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 6.8-44.8 Violated in 9 structures by 0.13 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.98: HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 1.7-3.9 193/2.1=83, 191/3.1=74...(20) QE PHE 47 - QD1 LEU 86 lone 1 95 23 7 5.7-13.9 1787/3068=4, 3078/2.1=3 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 6.1-29.6 H TRP 72 - QD1 LEU 86 far 0 97 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.6-4.7 4.5=100 H ARG 46 - QD1 LEU 386 far 0 63 0 - 7.7-47.0 H ARG 46 - QD1 LEU 86 far 0 63 0 - 8.1-13.0 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.3-4.3 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 2.3-4.5 4.3=89, 359/4.0=59...(10) Violated in 11 structures by 0.07 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 15 98 15 - 4.2-6.5 QE PHE 47 - HA LEU 86 far 2 95 3 - 4.7-18.5 H ARG 103 - HA ARG 403 far 2 69 3 - 4.5-79.8 H ILE 100 - HA ARG 403 far 2 67 3 - 4.4-79.7 H ILE 100 - HA ARG 103 far 0 67 0 - 6.2-8.3 QE PHE 47 - HA LEU 386 far 0 95 0 - 8.5-59.6 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 4 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 - 6.2-21.9 HZ PHE 47 - HA LEU 386 far 0 95 0 - 8.8-78.6 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.69: H GLU 90 + HA LEU 86 OK 69 73 98 97 3.2-5.6 408=69, 412/3088=49...(5) H ALA 117 - HA ARG 103 far 0 63 0 - 7.7-15.3 H GLY 94 - HA LEU 86 far 0 100 0 - 7.9-11.4 H ALA 117 - HA ARG 403 far 0 63 0 - 8.1-78.7 H ALA 61 - HA ARG 403 far 0 54 0 - 8.1-75.4 H VAL 77 - HA LEU 86 far 0 97 0 - 9.5-15.6 Violated in 10 structures by 0.48 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 8 assignments used, quality = 0.90: H LEU 89 + HA LEU 86 OK 90 97 98 95 4.1-5.3 366/3.6=53, 1131/1886=53...(5) H GLN 101 - HA ARG 403 far 1 47 3 - 3.6-77.2 H GLY 127 - HA ARG 103 far 1 34 3 - 5.3-23.0 H GLN 59 - HA ARG 403 far 1 34 3 - 5.6-78.2 H GLN 101 - HA ARG 103 far 0 47 0 - 6.1-7.4 H GLY 127 - HA ARG 403 far 0 34 0 - 7.8-69.1 H ALA 116 - HA ARG 403 far 0 61 0 - 8.4-76.1 H SER 79 - HA LEU 86 far 0 78 0 - 9.5-14.9 Violated in 18 structures by 0.44 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.99: HE3 TRP 72 + QD2 LEU 87 OK 96 99 100 97 2.2-4.7 2.5/215=60, 4.3/204=46...(10) HZ3 TRP 72 + QD2 LEU 87 OK 78 78 100 100 1.9-4.1 2.4/204=75, 215=69...(13) Violated in 2 structures by 0.03 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 1.9-3.6 204=100, 205/2.1=51...(15) QE PHE 47 + QD2 LEU 87 OK 51 65 90 87 2.1-11.1 ~296=30, ~8274=26...(16) QE PHE 47 - QD2 LEU 387 far 3 65 5 - 2.7-31.7 H GLU 67 - QD2 LEU 87 far 2 99 3 - 4.6-8.5 Violated in 3 structures by 0.05 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 1.3-3.8 1106=89, 2.9/847=63...(17) Violated in 4 structures by 0.04 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.83: H GLU 90 + QD2 LEU 87 OK 83 100 90 93 4.7-6.4 407/847=75, 405/3093=53...(6) H HIS 51 - QD2 LEU 87 far 0 89 0 - 7.9-12.5 H ALA 63 - QD2 LEU 87 far 0 93 0 - 8.4-11.6 H HIS 51 - QD2 LEU 387 far 0 89 0 - 9.2-48.9 Violated in 16 structures by 0.77 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 1.5-4.2 3.6/847=74, 3098/2.1=69...(17) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.55: HE3 TRP 72 + QD1 LEU 87 OK 55 57 98 99 2.0-5.4 8228/2.1=77, 4.3/205=54...(12) Violated in 16 structures by 0.56 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 4 out of 5 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 2.1-4.6 205=97, 204/2.1=92...(19) QE PHE 47 + QD1 LEU 87 OK 80 85 95 100 1.8-11.6 2.2/8274=70, ~296=53...(31) HZ2 TRP 72 + QD1 LEU 87 OK 74 76 98 100 2.2-5.7 2.5/205=77, 192/2.1=64...(19) H GLU 67 + QD1 LEU 87 OK 51 100 60 84 3.7-7.0 4.6/979=41, 3.6/2431=24...(13) QE PHE 47 - QD1 LEU 387 far 4 85 5 - 1.7-32.7 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.4-4.1 1106/2.1=73, 3100/2.1=69...(20) H ARG 46 - QD1 LEU 387 far 0 60 0 - 5.8-43.3 H ARG 46 - QD1 LEU 87 far 0 60 0 - 6.6-11.1 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 5 assignments used, quality = 0.86: H LEU 84 + QD1 LEU 87 OK 86 89 98 100 2.5-5.7 2.9/3123=87, 3.2/3117=63...(21) H ARG 78 - QD1 LEU 87 far 0 100 0 - 6.6-11.5 H CYS 49 - QD1 LEU 87 far 0 100 0 - 6.8-10.8 H ARG 108 - QD1 LEU 87 far 0 93 0 - 7.0-28.1 H CYS 49 - QD1 LEU 387 far 0 100 0 - 8.5-46.9 Violated in 6 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 1.3-3.9 3093/2.1=79, 1119/3.1=73...(25) 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 4 assignments used, quality = 0.98: H LEU 86 + HG LEU 87 OK 90 100 90 100 3.2-6.0 1097/2.1=67, 359/3100=66...(14) HZ PHE 47 + HG LEU 87 OK 85 92 93 100 2.2-17.4 296=91, 290/3.0=39...(14) HZ PHE 47 - HG LEU 387 far 5 92 5 - 2.3-78.3 HD1 TRP 72 - HG LEU 87 far 4 87 5 - 5.5-9.2 Violated in 2 structures by 0.01 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.8-4.0 1106/2.1=72, 3096/2.1=69...(20) H ARG 46 - HG LEU 87 far 0 60 0 - 8.0-14.2 H ARG 46 - HG LEU 387 far 0 60 0 - 8.6-72.5 Violated in 4 structures by 0.05 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 1 assignment used, quality = 0.00: H GLU 114 - HG LEU 87 far 0 95 0 - 8.6-34.7 Violated in 20 structures by 8.82 A. Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 1.1-4.7 3093/2.1=88, 3098/2.1=85...(19) 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 4 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 87 OK 100 100 100 100 5.3-6.2 359/4.0=78, 1097/3.1=72...(7) HZ PHE 47 + HB3 LEU 87 OK 87 92 95 100 1.5-15.9 296/3.0=79, 290/1.8=55...(12) HZ PHE 47 - HB3 LEU 387 far 5 92 5 - 3.4-80.0 HD1 TRP 72 - HB3 LEU 87 far 2 87 3 - 4.1-10.2 Violated in 1 structures by 0.04 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 1.7-3.9 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 4 assignments used, quality = 0.99: H LEU 86 + HB2 LEU 87 OK 96 96 100 100 4.1-6.2 359/4.0=71, 1092=67...(13) HZ PHE 47 + HB2 LEU 87 OK 74 78 95 99 2.6-16.3 296/3.0=64, 290=45...(15) HZ PHE 47 - HB2 LEU 387 far 4 78 5 - 3.8-80.1 HD1 TRP 72 - HB2 LEU 87 far 4 71 5 - 5.2-10.1 Violated in 1 structures by 0.04 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 2.2-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 1.8-4.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 3.1-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 7 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 81 100 90 90 1.7-4.2 3067/3134=25...(21) ?HB3 LEU 73 - QD2 LEU 87 poor 17 95 50 36 2.0-5.0 1932/3134=13...(7) QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.1-7.6 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 5.0-8.2 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 6.6-10.0 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 7.2-21.6 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 5 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.4-2.8 3115/2.1=62, 2.1/3134=57...(33) HB3 ARG 44 - QD2 LEU 87 poor 18 81 23 - 3.6-12.1 ?HB3 LEU 73 - QD2 LEU 87 poor 17 39 90 50 2.0-5.0 1777/3134=15...(11) QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 5.3-7.6 HB3 ARG 44 - QD2 LEU 387 far 0 81 0 - 6.9-41.9 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 9 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 75 100 83 91 1.6-5.7 3066/3134=26, ~3049=25...(17) HG LEU 84 + QD2 LEU 87 OK 31 92 38 91 1.9-6.0 2.1/3109=30, 3.7/3124=27...(16) QB ARG 48 - QD2 LEU 387 far 0 81 0 - 4.8-29.6 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 4.8-31.2 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.9-8.7 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 6.6-9.8 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 7.3-18.2 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 7.8-42.7 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 HB VAL 88 + QD2 LEU 87 OK 21 100 28 75 2.2-7.1 3160/3093=33...(11) QB GLN 107 - QD2 LEU 87 far 0 65 0 - 5.5-23.5 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 7.3-19.8 QG GLU 125 - QD2 LEU 387 far 0 78 0 - 9.0-15.9 HG3 GLU 60 - QD2 LEU 387 far 0 63 0 - 9.4-44.3 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 3 out of 16 assignments used, quality = 0.86: QB LEU 84 + QD2 LEU 87 OK 57 100 58 99 2.2-5.1 3117/2.1=45, 2.5/3124=37...(30) HB2 LEU 86 + QD2 LEU 87 OK 48 98 60 81 1.8-6.4 3084/1106=27...(13) QE MET 83 + QD2 LEU 87 OK 38 87 58 77 1.9-5.8 2937/3134=29...(12) HG2 ARG 70 - QD2 LEU 87 far 2 97 3 - 3.6-9.0 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 4.8-29.6 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.9-8.7 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 5.9-9.4 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.6-10.7 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 7.3-12.6 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 7.4-14.2 HG3 PRO 109 - QD2 LEU 87 far 0 99 0 - 7.9-28.7 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 8.0-11.1 HB2 ARG 108 - QD2 LEU 87 far 0 99 0 - 8.4-28.7 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 9.4-45.4 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 9.9-30.0 Violated in 15 structures by 0.44 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 73 + QD1 LEU 87 OK 98 99 100 99 1.3-3.2 3110/2.1=48, 2.1/3133=41...(33) ?HB3 LEU 73 - QD1 LEU 87 poor 10 39 55 46 1.9-5.7 1777/3133=12...(10) QD2 LEU 62 - QD1 LEU 87 far 5 96 5 - 4.3-6.9 HB3 ARG 44 - QD1 LEU 87 far 4 81 5 - 3.7-11.5 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 8.7-42.0 Violated in 3 structures by 0.06 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 4 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 OK 35 100 55 64 1.9-5.7 8280/3115=28...(8) HG LEU 65 - QD1 LEU 87 poor 14 63 23 - 1.7-7.8 QG2 VAL 119 - QD1 LEU 87 far 0 78 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 2 out of 16 assignments used, quality = 0.95: QB LEU 84 + QD1 LEU 87 OK 92 100 93 100 1.9-4.7 2.5/3123=51, 322=47...(33) QE MET 83 + QD1 LEU 87 OK 36 87 50 82 2.3-6.7 1635/3115=31...(15) HB2 LEU 86 - QD1 LEU 87 poor 20 98 20 - 3.0-7.2 ?HB3 LEU 73 - QD1 LEU 87 poor 19 28 68 - 1.9-5.7 HG2 ARG 70 - QD1 LEU 87 far 2 97 3 - 4.2-8.6 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 4.8-9.1 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 5.3-9.2 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 6.0-9.6 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 6.0-27.8 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.0-10.0 HB2 ARG 108 - QD1 LEU 87 far 0 99 0 - 6.5-29.9 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 6.9-29.6 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.6-13.0 HB2 LEU 45 - QD1 LEU 387 far 0 100 0 - 7.9-43.5 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 8.3-12.5 HG3 PRO 109 - QD1 LEU 387 far 0 99 0 - 9.9-38.6 Violated in 8 structures by 0.15 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 3 out of 11 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 + QD1 LEU 87 OK 54 92 63 93 1.7-6.2 3.7/3123=36, 2992=31...(18) HG LEU 86 + QD1 LEU 87 OK 39 100 43 93 1.5-7.4 2.1/3049=59...(15) HG3 PRO 112 - QD1 LEU 87 poor 11 87 28 45 2.5-30.3 3776=16, 2.3/3795=8...(10) QB ARG 48 - QD1 LEU 87 far 0 81 0 - 4.8-9.1 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 5.4-44.2 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 6.3-10.4 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 6.9-29.6 HB3 GLU 53 - QD1 LEU 387 far 0 95 0 - 8.6-46.9 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 8.7-17.3 HB ILE 100 - QD1 LEU 87 far 0 97 0 - 9.2-18.2 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 44 97 58 78 2.0-6.6 3.9/3098=30...(13) QG GLU 125 - QD1 LEU 387 far 0 60 0 - 8.0-17.3 HG3 GLU 60 - QD1 LEU 387 far 0 81 0 - 8.6-45.9 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 9.4-18.3 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.4-3.6 3124/2.1=49, 2.5/3117=47...(19) HA3 GLY 94 - QD1 LEU 87 far 2 63 3 - 4.5-12.2 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 5.2-7.7 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 6.0-12.6 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 6.4-10.9 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 6.9-13.7 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 7.7-43.2 Violated in 2 structures by 0.02 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.5-3.6 3123/2.1=86, 3128/2.1=60...(22) HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 5.8-12.0 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 5.9-9.3 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 7.0-13.2 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 7.2-12.6 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 8.2-44.8 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 8.3-11.7 Violated in 1 structures by 0.02 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 1.6-3.5 3115/2.1=90, 3110/2.1=83...(33) HB3 ARG 44 - HG LEU 87 poor 18 81 23 - 4.2-12.3 ?HB3 LEU 73 - HG LEU 87 poor 14 39 68 54 3.7-6.6 1777/3132=20...(6) QD2 LEU 62 - HG LEU 87 far 7 96 8 - 5.6-9.1 HB3 ARG 44 - HG LEU 387 far 0 81 0 - 8.4-69.1 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 7 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 OK 65 100 68 97 2.5-6.0 3109/2.1=31...(23) ?HB3 LEU 73 - HG LEU 87 far 12 95 13 - 3.7-6.6 QD1 LEU 65 - HG LEU 87 far 10 96 10 - 3.6-8.7 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 5.2-9.4 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 7.8-11.9 QD2 LEU 45 - HG LEU 387 far 0 96 0 - 8.3-44.5 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 22 100 33 69 3.7-6.6 1894/3132=32...(5) HG LEU 65 - HG LEU 87 far 9 63 15 - 3.9-10.5 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 8 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 1.6-4.8 3123/2.1=93, 3124/2.1=82...(20) HA LYS 80 - HG LEU 87 far 4 73 5 - 5.7-14.2 HA3 GLY 94 - HG LEU 87 far 2 78 3 - 5.0-14.0 HA2 GLY 94 - HG LEU 87 far 0 98 0 - 6.7-13.9 HA LEU 62 - HG LEU 87 far 0 92 0 - 6.9-10.8 HA LEU 45 - HG LEU 87 far 0 100 0 - 7.9-15.7 HA LEU 93 - HG LEU 87 far 0 93 0 - 7.9-13.5 HA LEU 45 - HG LEU 387 far 0 100 0 - 9.6-72.1 Violated in 1 structures by 0.01 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 - HB2 LEU 87 far 2 32 5 - 3.5-7.9 HG LEU 89 - HB2 LEU 87 far 0 97 0 - 5.1-9.7 HG2 ARG 70 - HB2 LEU 87 far 0 73 0 - 6.8-12.8 QD LYS 80 - HB2 LEU 87 far 0 81 0 - 7.9-13.8 HG3 PRO 109 - HB2 LEU 87 far 0 63 0 - 8.0-32.2 HB2 ARG 78 - HB2 LEU 87 far 0 87 0 - 9.9-15.8 Violated in 20 structures by 2.58 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 87 OK 100 100 100 100 1.6-4.6 3115/3.1=87, 3110/3.1=80...(36) QD2 LEU 62 + HB2 LEU 87 OK 24 99 33 75 4.5-9.7 2316/4.2=30...(9) ?HB3 LEU 73 - HB2 LEU 87 poor 11 39 28 - 3.5-7.9 HB3 ARG 44 - HB2 LEU 87 poor 10 92 45 24 3.0-13.6 8223/3.1=13, 261/252=12 Violated in 0 structures by 0.00 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.95: HA LEU 84 + HB2 LEU 87 OK 92 97 95 100 2.0-6.0 3123/3.1=69, 3128/3.0=59...(20) HA ARG 66 + HB2 LEU 87 OK 30 65 58 79 2.6-8.6 8226/3.1=38, 8273/3.1=23...(11) HA3 GLY 94 - HB2 LEU 87 far 2 92 3 - 5.1-12.8 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 6.3-11.0 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 6.7-12.7 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 6.8-13.9 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 7.3-15.9 HA GLU 113 - HB2 LEU 87 far 0 71 0 - 7.8-31.2 HA LEU 93 - HB2 LEU 87 far 0 81 0 - 9.7-12.9 Violated in 8 structures by 0.28 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 2.0-5.7 3134/2.1=94, 3133/2.1=89...(28) Violated in 4 structures by 0.12 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.7-4.8 2.1/3115=80, 3134/2.1=78...(34) Violated in 7 structures by 0.21 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.5-3.5 2.1/3110=62, 3133/2.1=57...(34) Violated in 1 structures by 0.01 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 16 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 96 - HB VAL 88 far 7 97 8 - 4.6-14.5 QD1 LEU 93 - HB VAL 88 far 5 71 8 - 4.0-10.0 QG2 ILE 100 - HB VAL 88 far 5 97 5 - 4.5-16.2 QD2 LEU 118 - HB2 PRO 126 far 2 92 3 - 5.0-17.9 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.0-8.5 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 5.9-17.5 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 6.1-23.9 QG1 VAL 77 - HB VAL 88 far 0 99 0 - 7.0-18.5 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.2-17.9 QD2 LEU 118 - HB VAL 88 far 0 100 0 - 7.3-22.9 QD1 LEU 118 - HB VAL 388 far 0 78 0 - 8.4-41.4 QG2 VAL 77 - HB VAL 88 far 0 73 0 - 8.8-16.2 QD1 LEU 93 - HB2 PRO 126 far 0 61 0 - 9.6-23.9 QD2 LEU 118 - HB VAL 388 far 0 100 0 - 9.7-40.6 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 8 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QG1 VAL 77 far 5 98 5 - 3.9-10.8 QG2 VAL 88 - QG1 VAL 77 far 2 99 3 - 4.3-14.0 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 4.4-15.6 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 6.1-19.4 QG1 VAL 119 - QG1 VAL 77 far 0 75 0 - 8.1-24.4 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 9.7-24.7 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 14 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 6 83 8 - 3.6-6.3 QD1 LEU 93 - QG2 VAL 88 far 2 71 3 - 3.4-8.7 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 4.3-14.0 QG2 ILE 100 - QG2 VAL 88 far 0 97 0 - 4.9-14.4 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 5.3-20.3 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 5.9-12.2 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 6.0-12.0 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 6.1-19.5 QD1 LEU 118 - QG2 VAL 388 far 0 78 0 - 8.2-17.0 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 9.2-19.5 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 9.5-16.3 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 9.7-24.7 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 11 assignments used, quality = 0.46: QB LEU 84 + HA VAL 88 OK 46 81 63 91 4.7-7.7 3015/3.0=40, 3011/376=38...(11) HG LEU 89 - HA VAL 88 far 7 100 8 - 5.6-7.9 HB2 LEU 62 - HA VAL 88 far 4 87 5 - 5.4-8.2 HB2 ARG 108 - HA VAL 88 far 0 60 0 - 6.4-30.1 HB3 ARG 108 - HA VAL 88 far 0 71 0 - 6.7-31.0 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 6.8-28.8 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.1-9.0 QD LYS 80 - HA VAL 88 far 0 99 0 - 7.5-15.7 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 7.6-14.4 HG3 PRO 109 - HA VAL 388 far 0 93 0 - 9.6-70.7 Violated in 20 structures by 1.39 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 7 assignments used, quality = 0.76: HB3 PRO 112 + HA VAL 88 OK 53 63 85 100 3.3-30.0 ~3794=50, 3796/3.2=47...(24) QB ARG 66 + HA VAL 88 OK 49 85 58 100 4.8-7.8 2425/676=66, 2426/3.2=64...(24) QB ALA 61 - HA VAL 88 far 12 95 13 - 5.0-8.3 HG LEU 96 - HA VAL 88 far 10 99 10 - 5.2-12.3 HB3 PRO 112 - HA VAL 388 far 9 63 15 - 3.7-76.8 HB3 PRO 109 - HA VAL 88 far 0 99 0 - 7.3-29.7 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 7.7-17.6 Violated in 8 structures by 0.22 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 1.7-4.3 291/88=66, 319/95=66...(11) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 7.1-13.5 Violated in 1 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 = 0.97: QD2 LEU 62 + HA VAL 88 OK 94 97 98 100 3.3-5.0 2262/3.2=90...(15) QD1 LEU 73 + HA VAL 88 OK 51 90 63 91 4.9-7.5 1103/376=52, 1124/3.0=32...(8) HB3 ARG 44 - HA VAL 88 far 0 100 0 - 7.6-15.7 Violated in 1 structures by 0.03 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 + QG2 VAL 88 OK 47 100 65 72 2.8-5.5 4.2/1121=27, 4.0/1107=20...(12) QB GLN 107 - QG2 VAL 88 far 2 76 3 - 4.4-21.2 QG GLU 125 - QG2 VAL 388 far 0 87 0 - 8.2-21.0 QG GLU 99 - QG2 VAL 388 far 0 90 0 - 9.5-27.0 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 2 out of 10 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 OK 24 100 35 70 3.3-6.8 4.2/3167=24, 3142/2.1=18...(14) HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 5.3-15.1 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 5.4-23.7 HB VAL 88 - QG1 VAL 77 far 0 99 0 - 7.0-18.5 QG GLU 99 - QG1 VAL 388 far 0 99 0 - 7.3-27.6 QG GLU 125 - QG1 VAL 388 far 0 68 0 - 7.9-21.8 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.0-10.5 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 9.1-50.9 QG GLU 99 - QG1 VAL 88 far 0 99 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 11 assignments used, quality = 0.89: QG ARG 66 + QG2 VAL 88 OK 89 99 90 100 2.5-4.7 2.1/2425=61, 2411=58...(19) ?HB3 LEU 73 - QG2 VAL 88 far 6 48 13 - 4.3-9.2 QB ALA 95 - QG2 VAL 88 far 5 95 5 - 3.1-8.4 HG2 LYS 80 - QG2 VAL 88 far 2 76 3 - 2.9-13.7 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 5.8-9.9 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 5.8-12.8 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.5-11.0 HG12 ILE 100 - QG2 VAL 88 far 0 78 0 - 7.7-16.1 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 8.6-28.0 HG LEU 45 - QG2 VAL 388 far 0 90 0 - 9.2-41.4 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 9.7-44.9 Violated in 16 structures by 0.73 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 2 out of 10 assignments used, quality = 0.88: QB ARG 66 + QG2 VAL 88 OK 75 95 80 100 1.8-5.4 3147/2.1=61, 2425=57...(20) HG3 PRO 112 + QG2 VAL 88 OK 53 68 80 97 1.7-28.6 1.8/3149=59, 3777/2.1=36...(14) HG LEU 84 - QG2 VAL 88 poor 17 60 58 49 1.8-6.8 ~3138=15, 3021/1089=13...(6) HG3 PRO 112 - QG2 VAL 388 far 7 68 10 - 3.0-48.6 HB2 LYS 80 - QG2 VAL 88 far 4 71 5 - 4.0-14.0 HG2 GLN 91 - QG2 VAL 88 far 2 97 3 - 4.7-7.3 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 6.2-12.5 HG2 ARG 103 - QG2 VAL 88 far 0 92 0 - 9.5-18.8 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 9.8-45.0 HB2 LEU 122 - QG2 VAL 88 far 0 100 0 - 9.9-18.5 Violated in 8 structures by 0.19 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 23 assignments used, quality = 0.88: HB2 LEU 65 + QG1 VAL 88 OK 70 78 98 91 1.6-4.1 1.8/2364=46, 3.1/8282=39...(12) QB GLU 76 + QG1 VAL 77 OK 62 77 83 97 2.7-5.3 2.5/2779=59, 3.9/2763=31...(11) QG PRO 75 - QG1 VAL 77 far 9 86 10 - 1.7-7.7 HG LEU 93 - QG1 VAL 88 far 2 63 3 - 3.6-9.2 HB3 GLU 81 - QG1 VAL 77 far 1 59 3 - 4.1-13.8 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 5.1-9.7 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 5.2-16.0 HB2 GLU 53 - QG1 VAL 388 far 0 100 0 - 5.2-52.9 HB2 PRO 109 - QG1 VAL 77 far 0 77 0 - 5.3-34.9 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 6.0-23.5 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 6.1-11.5 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 6.4-13.1 QB GLU 76 - QG1 VAL 88 far 0 78 0 - 6.6-15.2 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 6.8-10.2 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 7.1-13.6 HB2 GLU 53 - QG1 VAL 88 far 0 100 0 - 7.8-13.2 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 7.8-47.7 HG LEU 93 - QG1 VAL 77 far 0 62 0 - 8.1-23.5 HB2 PRO 109 - QG1 VAL 388 far 0 78 0 - 8.5-42.4 HB2 ARG 103 - QG1 VAL 88 far 0 65 0 - 8.9-16.0 HB2 LEU 65 - QG1 VAL 77 far 0 77 0 - 9.0-17.6 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 9.2-48.6 HB VAL 104 - QG1 VAL 77 far 0 100 0 - 9.4-31.9 Violated in 7 structures by 0.09 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 14 assignments used, quality = 0.90: QB ARG 66 + QG1 VAL 88 OK 90 100 90 100 2.2-4.5 2426=57, 2425/2.1=50...(26) HG2 GLN 91 - QG1 VAL 88 far 7 87 8 - 3.4-7.0 HG LEU 96 - QG1 VAL 88 far 2 87 3 - 4.5-10.4 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 4.9-15.1 HB3 PRO 109 - QG1 VAL 77 far 0 57 0 - 4.9-36.0 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 5.0-24.6 QB ARG 66 - QG1 VAL 77 far 0 99 0 - 6.5-13.4 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 6.8-11.8 HB3 PRO 109 - QG1 VAL 388 far 0 57 0 - 7.3-41.4 HG2 ARG 103 - QG1 VAL 88 far 0 76 0 - 8.7-16.4 HB2 LYS 80 - QG1 VAL 388 far 0 89 0 - 8.7-45.6 HB2 LEU 122 - QG1 VAL 388 far 0 99 0 - 9.3-38.9 QB ARG 66 - QG1 VAL 388 far 0 100 0 - 9.4-32.3 HB2 LEU 122 - QG1 VAL 88 far 0 99 0 - 9.9-16.6 Violated in 18 structures by 0.47 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + QG2 VAL 88 OK 97 100 98 100 1.9-4.3 8196/2.1=85, ~2270=40...(20) QD1 LEU 73 + QG2 VAL 88 OK 50 99 68 76 2.3-6.3 1103/1107=27...(12) ?HB3 LEU 73 - QG2 VAL 88 far 5 41 13 - 4.3-9.2 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 6.8-12.6 Violated in 1 structures by 0.01 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.84: HG2 PRO 112 + QG2 VAL 88 OK 84 100 85 99 1.5-28.8 1.8/3778=52, 3789/2.1=50...(16) HG2 PRO 112 - QG2 VAL 388 far 15 100 15 - 1.8-49.3 Violated in 6 structures by 2.32 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 3 out of 6 assignments used, quality = 0.89: HB2 PHE 92 + QG2 VAL 88 OK 63 100 70 90 3.0-6.2 1158/1160=41, ~142=36...(7) HD2 ARG 66 + QG2 VAL 88 OK 60 96 63 100 3.4-7.1 2.5/3144=76, 3.2/2425=61...(16) HA CYS 69 + QG2 VAL 88 OK 23 92 28 89 2.3-10.0 3.0/8235=47, 3.0/2561=31...(10) HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 5.9-12.3 HB2 CYS 49 - QG2 VAL 88 far 0 83 0 - 7.8-13.0 HE2 LYS 80 - QG2 VAL 388 far 0 83 0 - 9.6-44.4 Violated in 8 structures by 0.12 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.91: HA GLU 85 + QG2 VAL 88 OK 91 100 95 95 1.6-5.1 3032/2.1=66...(6) HA ALA 63 - QG2 VAL 88 far 6 63 10 - 4.6-8.4 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 5.6-10.4 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 6.4-25.5 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 6.9-11.9 HA LEU 96 - QG2 VAL 88 far 0 99 0 - 7.1-12.1 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 8.2-13.7 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 8.7-42.6 HD2 PRO 58 - QG2 VAL 88 far 0 87 0 - 8.9-12.9 HA TYR 52 - QG2 VAL 388 far 0 63 0 - 9.8-51.1 Violated in 14 structures by 0.59 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 8 assignments used, quality = 0.00: H ALA 115 - HB VAL 88 poor 8 100 30 27 5.3-29.9 1286/2.1=16, ~1681=13 H ARG 70 - HB VAL 88 far 5 96 5 - 4.9-12.4 H VAL 104 - HB2 PRO 126 far 4 80 5 - 5.5-22.7 H GLY 128 - HB2 PRO 126 lone 0 89 50 1 2.4-7.9 H GLY 121 - HB2 PRO 126 far 0 80 0 - 6.3-14.3 H ALA 115 - HB VAL 388 far 0 100 0 - 7.2-73.7 H VAL 104 - HB VAL 88 far 0 90 0 - 7.4-21.7 H GLY 128 - HB2 PRO 426 far 0 89 0 - 9.4-81.1 Violated in 19 structures by 0.80 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.91: HZ PHE 47 + HA VAL 88 OK 91 96 95 100 1.6-17.3 88=91, 2.2/95=67...(13) HZ PHE 47 - HA VAL 388 far 5 96 5 - 3.4-78.4 H LEU 86 - HA VAL 88 far 0 100 0 - 6.3-7.7 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 8.4-13.4 Violated in 6 structures by 0.81 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 6 assignments used, quality = 0.95: QE PHE 47 + HA VAL 88 OK 95 100 95 100 2.0-14.7 95=96, 2.2/88=85...(18) QE PHE 47 - HA VAL 388 far 5 100 5 - 3.7-58.1 HH2 TRP 72 - HA VAL 88 far 2 63 3 - 5.7-7.6 H GLU 67 - HA VAL 88 far 0 87 0 - 6.6-9.6 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 7.4-9.6 H TRP 72 - HA VAL 88 far 0 73 0 - 9.5-12.7 Violated in 2 structures by 0.57 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 100 2.8-3.8 1160/3.2=78, 1159/3.2=78...(8) H ALA 115 - HA VAL 88 far 0 76 0 - 7.7-28.4 H ALA 115 - HA VAL 388 far 0 76 0 - 8.9-71.7 Violated in 1 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.4-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.6-10.4 H GLN 101 - HA VAL 88 far 0 76 0 - 7.6-16.1 H ALA 116 - HA VAL 88 far 0 93 0 - 7.9-26.2 H ALA 116 - HA VAL 388 far 0 93 0 - 8.8-71.7 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 = 0.90: H PHE 92 + HA VAL 88 OK 90 92 100 98 1.3-3.8 413/3155=63, 2769/3.2=57...(8) Violated in 1 structures by 0.04 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 99 2.2-4.2 4.5=92, 3166/2.1=66...(7) H LEU 68 - HB VAL 88 far 7 90 8 - 5.3-11.4 H ALA 116 - HB VAL 88 far 4 76 5 - 5.8-27.7 H ALA 116 - HB VAL 388 far 0 76 0 - 8.2-73.7 Violated in 1 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 2.3-3.6 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 1.6-2.4 1121=92, 2768/2.1=55...(17) 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 = 0.80: H ARG 66 + QG2 VAL 88 OK 80 97 83 100 2.2-6.1 944=97, 945/2.1=74...(20) Violated in 10 structures by 0.51 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.4-4.0 4.1=100 H LEU 68 - QG2 VAL 88 poor 19 73 38 69 5.0-8.7 4.6/8235=34...(8) H SER 79 - QG2 VAL 88 far 0 100 0 - 8.3-12.3 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 7 assignments used, quality = 0.93: QE PHE 47 + QG2 VAL 88 OK 88 98 90 100 1.9-13.5 316=96, 2.2/8237=79...(23) H GLU 67 + QG2 VAL 88 OK 38 97 40 98 4.1-7.6 3.6/2429=61, 952/2425=56...(11) HH2 TRP 72 - QG2 VAL 88 far 6 83 8 - 4.7-7.4 QE PHE 47 - QG2 VAL 388 far 5 98 5 - 3.4-30.0 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 5.9-8.4 H ARG 103 - QG2 VAL 88 far 0 81 0 - 8.4-18.1 H ILE 100 - QG2 VAL 88 far 0 90 0 - 9.4-17.0 Violated in 8 structures by 0.31 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.41: QD PHE 47 + QG2 VAL 88 OK 41 87 48 99 3.2-12.2 2.2/316=75, 2761/2.1=59...(11) QD PHE 47 - QG2 VAL 388 far 4 87 5 - 5.1-28.6 Violated in 17 structures by 1.64 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 2 out of 9 assignments used, quality = 0.84: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.5-4.1 4.1=86, 3159/2.1=59...(16) H ALA 116 + QG1 VAL 88 OK 20 76 33 83 4.3-21.7 978/2270=29...(9) H SER 79 - QG1 VAL 77 far 17 95 18 - 4.3-7.4 H LEU 89 - QG1 VAL 77 far 2 80 3 - 5.2-17.4 H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.6-7.7 H ALA 116 - QG1 VAL 388 far 0 76 0 - 5.7-44.4 H ALA 116 - QG1 VAL 77 far 0 75 0 - 7.3-33.3 H SER 79 - QG1 VAL 88 far 0 96 0 - 7.4-14.0 H LEU 89 - QG1 VAL 388 far 0 81 0 - 9.9-48.7 Violated in 4 structures by 0.05 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 1.9-3.8 4.0=80, 3161/2.1=75...(17) H VAL 88 - QG1 VAL 77 far 0 75 0 - 5.7-15.8 Violated in 8 structures by 0.02 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.91: HB2 PHE 92 + HA LEU 89 OK 91 100 98 93 2.7-5.0 3185/856=54, 2.5/3192=46...(7) HE2 LYS 80 - HA GLN 382 far 1 52 3 - 2.2-68.4 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.2-9.0 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 7.5-13.1 HA CYS 69 - HA LEU 89 far 0 97 0 - 8.8-14.4 HA CYS 69 - HA GLN 82 far 0 77 0 - 9.3-14.3 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 9.5-17.7 HE2 LYS 80 - HA LEU 89 far 0 71 0 - 9.6-18.5 Violated in 6 structures by 0.54 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 84 +?HB3 LEU 73 OK 24 51 100 48 1.8-3.9 3067/1781=45, 2573/2582=4 QD1 LEU 87 -?HB3 LEU 73 poor 17 51 78 44 1.9-5.7 3133/1781=42, 3049/3051=3 QD1 LEU 87 - HB3 LEU 89 far 7 100 8 - 3.2-7.8 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.5-9.1 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 5.8-9.1 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 9.3-48.3 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 9.4-46.5 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 20 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QB LEU 84 - HB3 LEU 89 poor 19 96 20 - 3.2-7.5 HB2 LEU 86 - HB3 LEU 89 poor 16 81 20 - 4.6-7.8 QB LEU 84 -?HB3 LEU 73 poor 15 45 33 - 4.5-6.7 HG2 ARG 70 -?HB3 LEU 73 poor 11 51 23 - 4.0-6.7 QD LYS 80 - HB3 LEU 89 far 0 100 0 - 5.3-15.8 HB2 ARG 108 - HB3 LEU 389 far 0 83 0 - 5.4-70.7 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 5.4-29.5 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 6.2-73.7 HG3 PRO 109 - HB3 LEU 389 far 0 100 0 - 7.2-69.0 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 7.4-29.1 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 8.4-55.8 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 2 out of 15 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 OK 59 96 88 70 1.9-6.3 ~3029=33, 3180/3.1=21...(5) HG3 GLU 76 -?HB3 LEU 73 far 2 44 5 - 4.8-12.3 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 6.2-22.9 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.2-31.3 QB GLN 107 - HB3 LEU 389 far 0 63 0 - 8.2-48.3 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 8.5-70.3 HG3 GLU 76 - HB3 LEU 89 far 0 95 0 - 9.9-21.1 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 6 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 10 100 10 - 5.2-8.0 HB3 LEU 62 - HB2 LEU 389 far 2 76 3 - 4.9-75.3 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 6.4-13.1 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.1-12.6 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 6.0-9.1 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 6.9-13.2 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.3-12.9 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 7.8-75.5 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 7 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 87 - HG LEU 89 far 0 100 0 - 5.3-9.2 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 6.0-10.3 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 6.3-10.4 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 9.1-50.6 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 9.9-47.5 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 2 out of 11 assignments used, quality = 0.98: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 GLU 85 + HG LEU 89 OK 64 85 90 83 1.9-5.6 ~3029=53, 3180/2.1=31...(4) QB GLN 107 - HG LEU 89 far 4 81 5 - 3.8-20.8 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.3-29.3 QB GLN 107 - HG LEU 389 far 0 81 0 - 6.8-49.4 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 7.7-71.6 HG2 PRO 58 - HG LEU 389 far 0 89 0 - 8.7-71.2 HB2 GLN 64 - HG LEU 389 far 0 100 0 - 9.1-80.6 HB VAL 119 - HG LEU 389 far 0 99 0 - 9.2-69.5 HG3 GLU 76 - HG LEU 89 far 0 99 0 - 9.4-23.2 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 9.5-78.2 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 8 assignments used, quality = 0.57: QD2 LEU 62 + HA LEU 89 OK 57 100 63 92 3.3-6.8 147/3192=51...(8) QD1 LEU 73 - HA LEU 89 far 5 97 5 - 4.7-9.7 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.2-8.4 QD2 LEU 62 - HA LEU 389 far 0 100 0 - 7.2-48.0 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 9.8-19.3 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.8-12.4 Violated in 11 structures by 0.97 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 4.9-8.5 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 5.0-48.0 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 6.2-11.3 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 6.8-11.0 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 7.5-16.3 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 9.0-51.9 HB3 LEU 65 - QD1 LEU 345 far 0 54 0 - 9.1-41.6 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 21 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 1.9-2.4 3.1=96, 3.0/749=37...(15) QB LEU 84 - QD1 LEU 89 far 13 85 15 - 1.9-7.2 HG3 PRO 109 - QD1 LEU 89 lone 11 96 58 20 2.0-24.0 1262/3194=10...(4) QD LYS 80 - QD1 LEU 89 far 5 100 5 - 3.2-12.6 HB3 ARG 108 - QD1 LEU 89 far 5 65 8 - 3.7-24.6 HG3 PRO 109 - QD1 LEU 389 far 2 96 3 - 4.4-43.7 HB2 ARG 108 - QD1 LEU 389 far 2 65 3 - 3.6-45.1 HB2 ARG 108 - QD1 LEU 89 far 2 65 3 - 4.2-23.5 HB3 ARG 108 - QD1 LEU 389 far 0 65 0 - 4.9-44.2 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 5.3-8.3 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 5.5-47.6 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 5.8-32.3 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 7.1-10.8 QD LYS 80 - QD1 LEU 389 far 0 100 0 - 7.3-28.2 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 8.4-52.5 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 8.5-16.3 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 8.6-17.1 HB2 LEU 45 - QD1 LEU 345 far 0 45 0 - 9.4-48.5 HG2 ARG 70 - QD1 LEU 89 far 0 99 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 2 out of 24 assignments used, quality = 0.98: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-3.2 3.1=100 HG3 GLU 85 + QD1 LEU 89 OK 49 85 80 72 1.7-5.7 ~3029=32, 3036/3194=23...(5) HG3 GLU 114 - QD1 LEU 89 far 10 99 10 - 4.6-26.2 QB GLN 107 - QD1 LEU 89 far 2 81 3 - 3.8-18.4 HB2 GLN 64 - QD1 LEU 345 far 1 60 3 - 4.1-41.8 HB2 GLN 64 - QD1 LEU 45 far 0 60 0 - 5.5-15.4 QB GLN 107 - QD1 LEU 389 far 0 81 0 - 6.0-26.1 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 6.0-50.0 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 6.1-11.9 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 6.5-15.4 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 6.7-44.4 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 6.7-46.5 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.7-10.0 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 6.7-44.7 HG3 GLU 76 - QD1 LEU 89 far 0 99 0 - 7.3-19.6 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 7.6-18.7 HB2 GLN 64 - QD1 LEU 389 far 0 100 0 - 7.9-52.2 QG GLU 125 - QD1 LEU 345 far 0 35 0 - 8.2-10.8 HB VAL 119 - QD1 LEU 389 far 0 99 0 - 8.5-43.0 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 9.0-13.0 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 9.4-52.5 HG2 PRO 40 - QD1 LEU 345 far 0 56 0 - 9.8-48.5 QG GLU 54 - QD1 LEU 389 far 0 93 0 - 9.9-32.7 HG2 PRO 97 - QD1 LEU 89 far 0 99 0 - 9.9-15.8 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 5 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 25 81 53 59 2.2-7.7 2.1/3270=20, 3266=17...(7) QD1 LEU 89 - HG LEU 389 far 0 100 0 - 8.4-52.5 HG LEU 73 - HG LEU 89 far 0 65 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 2 out of 27 assignments used, quality = 0.98: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.1-3.2 3.1=100 HG3 GLU 85 + QD2 LEU 89 OK 51 85 73 83 2.0-6.0 1.8/3029=52, 3180/2.1=25...(5) HG3 GLU 114 - QD2 LEU 89 far 7 99 8 - 4.7-24.2 QB GLN 107 - QD2 LEU 89 far 6 81 8 - 4.3-16.9 HB2 GLN 64 - QD2 LEU 345 far 2 98 3 - 2.7-43.0 HB2 GLN 64 - QD2 LEU 45 far 2 98 3 - 4.2-14.5 QB GLN 107 - QD2 LEU 389 far 2 81 3 - 4.5-25.0 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 5.9-11.5 QG GLU 125 - QD2 LEU 345 far 0 65 0 - 6.1-11.8 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.1-13.3 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 6.3-43.0 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 6.3-43.4 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 6.4-14.4 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 6.4-41.7 HG3 GLU 67 - QD2 LEU 345 far 0 70 0 - 6.4-45.9 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 6.4-50.2 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 7.2-48.1 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.8-16.3 HG3 GLU 114 - QD2 LEU 345 far 0 96 0 - 7.8-37.6 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 7.9-12.6 HG3 GLU 76 - QD2 LEU 89 far 0 99 0 - 8.8-19.9 QG GLU 125 - QD2 LEU 389 far 0 68 0 - 8.8-20.3 HG2 PRO 97 - QD2 LEU 89 far 0 99 0 - 9.3-14.3 HG3 GLU 67 - QD2 LEU 389 far 0 73 0 - 9.6-47.6 QG GLU 54 - QD2 LEU 389 far 0 93 0 - 9.8-31.5 HB2 LEU 89 - QD2 LEU 45 far 0 92 0 - 9.9-15.2 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 2 out of 21 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 2.5-3.2 3.1=79, 1.8/1942=55...(12) HG3 PRO 109 - QD2 LEU 89 poor 11 96 53 22 1.9-21.8 1682/1680=18, 3179/2.1=4 HG3 PRO 109 - QD2 LEU 389 far 7 96 8 - 3.2-42.4 HB3 ARG 108 - QD2 LEU 89 far 5 65 8 - 2.6-23.0 HB2 ARG 108 - QD2 LEU 89 far 5 65 8 - 3.8-21.9 QB LEU 84 - QD2 LEU 89 far 4 85 5 - 2.0-8.1 QD LYS 80 - QD2 LEU 89 far 2 100 3 - 3.6-14.5 HB2 ARG 108 - QD2 LEU 389 far 2 65 3 - 2.9-43.9 HB3 ARG 108 - QD2 LEU 389 far 2 65 3 - 4.0-43.0 HB2 LEU 86 - QD2 LEU 89 far 2 63 3 - 3.9-8.5 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 5.6-11.1 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 6.5-46.2 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 7.0-15.0 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 7.7-31.2 HG2 ARG 70 - QD2 LEU 89 far 0 99 0 - 8.5-16.1 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 8.9-15.8 HB2 LEU 62 - QD2 LEU 345 far 0 87 0 - 9.0-38.5 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 9.1-50.6 QD LYS 80 - QD2 LEU 389 far 0 100 0 - 9.4-27.4 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 11 assignments used, quality = 0.98: HB3 LEU 89 + QD2 LEU 89 OK 98 100 100 98 2.0-3.2 3.1=90, 3.0/856=48...(8) HB3 LEU 86 - QD2 LEU 89 far 2 100 3 - 4.2-8.3 HB3 LEU 62 - QD2 LEU 89 far 2 76 3 - 4.5-10.9 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 5.9-46.7 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 6.1-11.9 HB3 LEU 65 - QD2 LEU 345 far 0 92 0 - 7.9-41.1 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.8-16.1 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 9.1-50.6 HB3 LEU 62 - QD2 LEU 345 far 0 72 0 - 9.2-38.8 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 9.5-12.9 Violated in 5 structures by 0.05 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 11 assignments used, quality = 0.76: HB2 PHE 92 + QD2 LEU 89 OK 76 100 78 98 3.2-6.8 2.5/3200=69, 3168/856=65...(9) HE2 LYS 80 - QD2 LEU 89 far 2 87 3 - 5.2-15.4 HB2 CYS 49 - QD2 LEU 345 far 2 83 3 - 4.3-49.1 HB2 CYS 49 - QD2 LEU 45 lone 0 83 30 0 4.2-8.6 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 6.8-12.7 HA CYS 69 - QD2 LEU 345 far 0 85 0 - 7.0-45.5 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 7.2-13.3 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.2-11.3 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 8.1-48.1 HE2 LYS 80 - QD2 LEU 389 far 0 87 0 - 8.9-43.7 HB2 PHE 92 - QD2 LEU 389 far 0 100 0 - 10.0-48.8 Violated in 13 structures by 1.17 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 6 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 3.7-5.4 1145=83, 1144/3.0=79...(7) H GLY 94 - HG LEU 89 far 7 98 8 - 5.6-9.5 H ALA 117 - HG LEU 389 far 0 99 0 - 7.6-68.6 H ALA 61 - HG LEU 389 far 0 76 0 - 8.2-76.6 H ALA 117 - HG LEU 89 far 0 99 0 - 8.3-23.2 H VAL 77 - HG LEU 89 far 0 92 0 - 8.4-19.3 Violated in 3 structures by 0.02 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 5 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-4.7 3198/2.1=96, 3196/2.1=94...(10) H ALA 116 - HG LEU 389 far 0 100 0 - 6.7-71.1 H GLN 59 - HG LEU 389 far 0 85 0 - 7.3-72.6 H ALA 116 - HG LEU 89 far 0 100 0 - 7.5-25.6 H GLN 101 - HG LEU 89 far 0 96 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.2-3.5 3.9=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 7.0-27.3 H GLN 59 - HB3 LEU 389 far 0 97 0 - 7.7-71.4 H ALA 116 - HB3 LEU 389 far 0 99 0 - 8.1-69.8 H GLN 101 - HB3 LEU 89 far 0 100 0 - 8.2-16.9 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 5 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.6 3.9=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 5.9-27.1 H GLN 59 - HB2 LEU 389 far 0 85 0 - 6.8-72.5 H ALA 116 - HB2 LEU 389 far 0 100 0 - 8.4-70.9 H GLN 101 - HB2 LEU 89 far 0 96 0 - 9.7-16.4 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 7 assignments used, quality = 0.92: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 68 75 93 98 3.3-5.4 385=95, 356/3.6=35...(5) H GLU 85 - HA LEU 89 far 2 96 3 - 2.6-8.7 H GLN 82 - HA LEU 89 far 0 97 0 - 6.7-13.9 H GLN 82 - HA GLN 382 far 0 76 0 - 7.8-73.4 H LEU 118 - HA LEU 89 far 0 65 0 - 8.1-22.1 H LEU 118 - HA LEU 389 far 0 65 0 - 8.6-68.0 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 7 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-2.9 3.0=100 H GLN 59 - HA LEU 389 far 0 85 0 - 5.6-74.0 H ALA 116 - HA LEU 89 far 0 100 0 - 5.7-24.9 H ALA 116 - HA LEU 389 far 0 100 0 - 5.8-72.4 H GLN 101 - HA LEU 89 far 0 96 0 - 7.0-14.6 H LEU 89 - HA GLN 82 far 0 83 0 - 7.5-11.0 H GLN 59 - HA LEU 89 far 0 85 0 - 9.9-14.4 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 10 assignments used, quality = 0.95: QD PHE 92 + HA LEU 89 OK 95 98 98 100 3.1-5.9 2.5/3168=90, 147/3177=62...(10) HE22 GLN 59 - HA LEU 389 far 5 100 5 - 3.3-71.8 H LEU 96 - HA LEU 89 far 3 68 5 - 6.1-10.1 HE22 GLN 107 - HA LEU 89 far 2 98 3 - 4.9-20.6 HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.8-10.0 HZ PHE 92 - HA LEU 389 far 0 89 0 - 8.6-74.6 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.0-14.4 QD PHE 92 - HA LEU 389 far 0 98 0 - 9.2-58.5 HE22 GLN 107 - HA LEU 389 far 0 98 0 - 9.4-68.4 H PHE 50 - HA LEU 89 far 0 93 0 - 9.8-12.8 Violated in 6 structures by 0.35 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.74: HA SER 111 + QD1 LEU 89 OK 74 96 78 99 1.8-28.2 3737=88, 3.0/3194=55...(8) HA SER 111 - QD1 LEU 389 far 14 96 15 - 1.9-47.4 Violated in 6 structures by 2.78 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.75: H SER 111 + QD1 LEU 89 OK 75 100 75 100 1.9-26.6 1264=81, 3.0/3193=67...(10) H SER 111 - QD1 LEU 389 far 12 100 13 - 3.0-45.2 H GLN 107 - QD1 LEU 89 far 2 99 3 - 3.6-20.1 H GLN 107 - QD1 LEU 389 far 0 99 0 - 8.3-43.9 Violated in 8 structures by 2.77 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 11 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.9-4.0 4.5=100 H LEU 93 - QD1 LEU 89 poor 17 60 50 57 3.4-7.4 1175/3.1=36, 3197/2.1=30 H LEU 62 - QD1 LEU 389 far 2 92 3 - 5.6-48.8 H GLN 64 - QD1 LEU 389 far 0 73 0 - 6.3-51.5 H GLN 64 - QD1 LEU 345 far 0 38 0 - 6.9-40.6 H ALA 102 - QD1 LEU 89 far 0 76 0 - 7.1-14.3 H LEU 45 - QD1 LEU 345 far 0 59 0 - 7.8-46.8 H GLN 64 - QD1 LEU 45 far 0 38 0 - 7.9-17.0 H LEU 62 - QD1 LEU 89 far 0 92 0 - 8.0-12.3 H LEU 45 - QD1 LEU 89 far 0 99 0 - 8.9-19.1 H LEU 62 - QD1 LEU 345 far 0 51 0 - 9.8-37.6 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 12 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.7-4.3 3198/2.1=77, 4.7=71...(9) H ALA 116 - QD1 LEU 89 far 12 100 13 - 4.7-23.0 H GLN 59 - QD1 LEU 389 far 2 85 3 - 4.4-45.6 H LEU 68 - QD1 LEU 45 far 0 60 0 - 6.8-13.2 H LEU 68 - QD1 LEU 345 far 0 60 0 - 6.9-44.4 H ALA 116 - QD1 LEU 389 far 0 100 0 - 7.1-44.4 H GLN 101 - QD1 LEU 89 far 0 96 0 - 7.9-14.4 H GLY 127 - QD1 LEU 89 far 0 85 0 - 9.1-23.2 H LEU 89 - QD1 LEU 389 far 0 100 0 - 9.2-52.3 H GLN 59 - QD1 LEU 89 far 0 85 0 - 9.2-13.9 H LEU 68 - QD1 LEU 89 far 0 100 0 - 10.0-13.4 H LEU 68 - QD1 LEU 389 far 0 100 0 - 10.0-49.8 Violated in 7 structures by 0.04 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 11 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.0-4.1 690=82, 3.0/764=73...(12) H LEU 93 + QD2 LEU 89 OK 53 83 80 80 3.4-6.6 4.3/3200=38, 444/3185=37...(6) H GLN 64 - QD2 LEU 345 far 2 88 3 - 4.9-40.1 H GLN 64 - QD2 LEU 389 far 0 92 0 - 5.4-50.1 H LEU 62 - QD2 LEU 389 far 0 99 0 - 5.7-47.4 H LEU 62 - QD2 LEU 89 far 0 99 0 - 6.4-12.2 H GLN 64 - QD2 LEU 45 far 0 88 0 - 6.8-16.4 H LEU 62 - QD2 LEU 345 far 0 97 0 - 7.5-37.4 H LEU 45 - QD2 LEU 345 far 0 98 0 - 8.6-48.2 H GLN 64 - QD2 LEU 89 far 0 92 0 - 8.9-14.3 H LEU 62 - QD2 LEU 45 far 0 97 0 - 9.9-16.7 Violated in 2 structures by 0.01 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 1 out of 13 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.0-4.5 3.0/856=77, 1131/3184=66...(11) H ALA 116 - QD2 LEU 89 far 12 100 13 - 4.7-20.8 H ALA 116 - QD2 LEU 389 far 2 100 3 - 4.7-43.0 H GLN 59 - QD2 LEU 389 far 2 85 3 - 4.6-44.2 H GLN 101 - QD2 LEU 89 far 0 96 0 - 6.2-12.3 H LEU 68 - QD2 LEU 345 far 0 98 0 - 6.4-43.8 H LEU 68 - QD2 LEU 45 far 0 98 0 - 6.9-13.1 H GLY 127 - QD2 LEU 345 far 0 81 0 - 8.9-21.3 H GLN 59 - QD2 LEU 89 far 0 85 0 - 9.0-13.2 H LEU 68 - QD2 LEU 389 far 0 100 0 - 9.3-47.9 H GLY 127 - QD2 LEU 89 far 0 85 0 - 9.4-21.3 H LEU 68 - QD2 LEU 89 far 0 100 0 - 9.4-13.6 H LEU 89 - QD2 LEU 45 far 0 98 0 - 9.9-14.0 Violated in 11 structures by 0.10 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.72: H SER 111 + QD2 LEU 89 OK 72 100 73 99 2.0-24.5 1264/2.1=91, ~3737=49...(7) H GLN 107 - QD2 LEU 89 far 17 99 18 - 4.2-18.3 H SER 111 - QD2 LEU 389 far 10 100 10 - 2.9-43.9 H GLN 107 - QD2 LEU 389 far 2 99 3 - 6.1-42.7 Violated in 12 structures by 2.91 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.64: QD PHE 92 + QD2 LEU 89 OK 64 97 70 94 2.9-6.9 2.5/3185=65...(10) HE22 GLN 107 - QD2 LEU 89 far 9 63 15 - 2.9-16.4 HE22 GLN 59 - QD2 LEU 389 far 7 93 8 - 3.3-42.4 H LEU 96 - QD2 LEU 89 far 0 99 0 - 5.8-10.0 HE22 GLN 107 - QD2 LEU 389 far 0 63 0 - 6.0-39.8 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 7.2-13.9 QD PHE 92 - QD2 LEU 389 far 0 97 0 - 8.0-31.5 QD PHE 92 - QD2 LEU 345 far 0 94 0 - 9.0-22.4 Violated in 15 structures by 1.27 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 113 - QG GLU 90 far 2 99 3 - 5.1-25.5 HG3 GLN 59 - QG GLU 390 far 2 78 3 - 4.8-49.6 HG2 GLU 113 - QG GLU 390 far 0 99 0 - 8.0-51.3 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 8.3-58.5 HG3 GLN 59 - QG GLU 90 far 0 78 0 - 8.6-19.8 QG GLN 82 - QG GLU 90 far 0 68 0 - 8.7-13.5 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 3 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.9 3.4=100 HA2 GLY 39 - QG GLU 90 far 0 85 0 - 7.5-20.6 HA LEU 96 - QG GLU 90 far 0 76 0 - 9.9-11.8 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 4 assignments used, quality = 0.91: HA LEU 87 + QB GLU 90 OK 91 100 98 93 2.2-4.9 407/1143=78, 120/201=67 HA ALA 95 - QB GLU 90 far 0 100 0 - 7.1-10.4 HA GLU 41 - QB GLU 90 far 0 68 0 - 8.2-17.4 HA PRO 38 - QB GLU 90 far 0 60 0 - 9.1-24.2 Violated in 1 structures by 0.19 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 3 out of 6 assignments used, quality = 0.96: HH2 TRP 72 + QB GLU 90 OK 86 99 88 99 3.6-6.9 201=98, 120/3204=49, 402/1143=16 QE PHE 47 + QB GLU 90 OK 60 81 93 81 2.7-13.6 402/1143=49, 425/1164=32...(4) HZ2 TRP 72 + QB GLU 90 OK 36 71 55 93 4.5-7.2 2.5/201=88, 121/3204=35, ~402=10 QE PHE 47 - QB GLU 390 far 0 81 0 - 6.5-42.0 H GLU 67 - QB GLU 90 far 0 100 0 - 8.3-12.3 H GLU 67 - QB GLU 390 far 0 100 0 - 9.3-56.3 Violated in 3 structures by 0.19 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.97: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.4 3.3=100 H GLY 94 + QB GLU 90 OK 33 90 70 53 4.5-6.5 430/1164=30, 435/4.8=20 H ALA 61 - QB GLU 390 far 0 57 0 - 6.8-53.8 H ALA 117 - QB GLU 90 far 0 100 0 - 9.6-21.4 H ALA 117 - QB GLU 390 far 0 100 0 - 10.0-46.6 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 2 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.0-3.2 3.9=100 H VAL 119 - QB GLU 390 far 0 93 0 - 9.8-45.8 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 5 assignments used, quality = 0.90: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.8-2.9 2.9=100 H GLY 94 + HA GLU 90 OK 24 97 93 27 3.2-5.9 3206/2.5=15, 1176/3277=14 H ALA 61 - HA GLU 390 far 0 73 0 - 5.8-74.2 H ALA 117 - HA GLU 390 far 0 100 0 - 8.5-66.0 H ALA 117 - HA GLU 90 far 0 100 0 - 8.7-21.9 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 7.1-47.0 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 7.5-11.7 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 8 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 2 89 3 - 2.6-10.1 HG3 PRO 112 - HG3 GLN 91 far 2 78 3 - 3.2-29.1 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 7.3-13.5 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 9.1-76.3 HB2 LYS 80 - HG3 GLN 91 far 0 60 0 - 9.2-19.5 HB ILE 100 - HG3 GLN 91 far 0 60 0 - 9.7-18.3 HB2 LEU 122 - HG3 GLN 391 far 0 100 0 - 9.8-64.1 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 + HG3 GLN 91 OK 27 100 48 57 2.7-6.8 288/295=16, 3212/1.8=14...(9) QG ARG 124 - HG3 GLN 391 far 0 98 0 - 8.7-41.8 HB3 ARG 108 - HG3 GLN 91 far 0 81 0 - 8.9-29.7 HB3 MET 83 - HG3 GLN 91 far 0 71 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HB3 LEU 87 - HG2 GLN 91 poor 20 99 48 42 3.8-6.7 3211/1.8=14, 3.1/3213=10...(7) QG ARG 124 - HG2 GLN 391 far 0 100 0 - 8.2-40.3 HB3 ARG 108 - HG2 GLN 91 far 0 65 0 - 8.7-28.0 HB3 MET 83 - HG2 GLN 91 far 0 85 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 3.4-5.4 2.1/8296=98, ~8294=72...(12) QD1 LEU 87 + HG2 GLN 91 OK 36 85 60 71 3.8-7.5 3218/2.5=26, 3215/1.8=21...(8) QD2 LEU 89 - HG2 GLN 91 far 2 81 3 - 6.1-9.7 QD2 LEU 45 - HG2 GLN 91 far 2 60 3 - 6.4-9.7 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 6.6-42.2 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 6.9-10.4 Violated in 2 structures by 0.02 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 65 + HG2 GLN 91 OK 97 100 98 100 1.7-4.2 8296=100, 8294/1.8=88...(11) HG2 ARG 44 - HG2 GLN 91 far 7 99 8 - 5.3-17.2 QD2 LEU 65 - HG2 GLN 391 far 0 100 0 - 8.9-49.6 Violated in 1 structures by 0.10 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 2.5-5.9 2.1/3216=87, ~8296=73...(12) QD1 LEU 87 + HG3 GLN 91 OK 36 95 50 75 3.3-8.0 3218/2.5=25, 8274/295=20...(9) QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 6.3-10.9 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.6-10.1 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 6.7-10.8 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 7.0-43.0 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 65 + HG3 GLN 91 OK 97 100 98 100 1.8-5.4 8296/1.8=89, 8294=72...(11) HG2 ARG 44 - HG3 GLN 91 far 5 100 5 - 5.2-16.1 QD2 LEU 65 - HG3 GLN 391 far 0 100 0 - 9.6-50.9 HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 9.7-73.9 Violated in 1 structures by 0.09 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.6-3.3 8296/2.5=95, 8294/2.5=92...(14) HG2 ARG 44 - QB GLN 91 poor 20 99 20 - 5.1-14.0 HG2 ARG 44 - QB GLN 391 far 0 99 0 - 9.6-54.7 QD2 LEU 65 - QB GLN 391 far 0 100 0 - 9.8-33.3 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.8-3.7 2.1/3217=73, 3219/2.5=67...(14) QD1 LEU 87 + QB GLN 91 OK 65 85 98 79 2.7-5.9 3215/2.5=19, 3213/2.5=19...(11) QD2 LEU 89 - QB GLN 91 poor 13 81 50 31 5.5-7.9 1154/3.1=23, 1170/3.9=11 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 6.6-8.5 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.6-9.1 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 7.6-27.3 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 8 assignments used, quality = 0.97: QD1 LEU 65 + HA GLN 91 OK 97 100 98 100 3.5-6.1 2401/3.6=64, 284/83=63...(13) QD1 LEU 87 - HA GLN 91 poor 14 85 25 65 5.1-8.6 3218/2.5=24, 292/87=17...(7) QD2 LEU 89 - HA GLN 91 far 10 81 13 - 5.9-8.8 QD1 LEU 84 - HA GLN 91 far 2 85 3 - 5.3-11.2 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 7.0-11.8 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 8.6-43.2 QD1 LEU 65 - HA GLN 391 far 0 100 0 - 10.0-48.1 Violated in 17 structures by 0.75 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.50: HA2 GLY 94 + HA GLN 91 OK 50 100 75 67 3.6-6.8 3.6/1860=37, 2.9/1861=36 HA LEU 62 - HA GLN 91 far 2 65 3 - 4.1-10.0 HA LEU 93 - HA GLN 91 far 0 100 0 - 5.9-6.9 HA LEU 84 - HA GLN 91 far 0 98 0 - 7.5-10.8 HA LEU 45 - HA GLN 91 far 0 98 0 - 7.7-18.0 HD3 PRO 126 - HA GLN 391 far 0 78 0 - 9.5-57.9 Violated in 16 structures by 1.11 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 0 out of 11 assignments used, quality = 0.00: HA ARG 66 - HG2 GLN 91 far 13 85 15 - 6.1-9.8 HA LEU 62 - HG2 GLN 91 far 13 100 13 - 3.7-8.6 HA2 GLY 94 - HG2 GLN 91 poor 10 73 28 50 5.3-9.3 3220/3.6=34, 5.0/3310=13 HA3 GLY 94 - HG2 GLN 91 poor 8 99 35 24 5.2-9.0 5.0/3310=13, ~433=12 HA GLU 113 - HG2 GLN 91 far 2 89 3 - 5.3-23.6 HA LEU 45 - HG2 GLN 91 far 2 87 3 - 6.2-15.4 HD3 PRO 112 - HG2 GLN 91 far 2 71 3 - 5.2-29.1 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 7.2-9.5 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 7.3-10.3 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 8.9-74.0 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 9.5-71.8 Violated in 12 structures by 0.12 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.2-4.0 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 9.4-19.3 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 9.9-18.3 HE22 GLN 105 - HG2 GLN 391 far 0 92 0 - 10.0-73.3 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 3.3-5.0 8281/3230=76, 147/3.7=74...(14) QD1 LEU 73 - HA PHE 92 far 0 99 0 - 7.4-10.7 Violated in 1 structures by 0.01 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 1.4-4.2 2.1/3230=92, 1171/3.0=61...(25) Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.8-3.7 8288=84, 2.1/3229=45...(22) QD1 LEU 87 - HA PHE 92 far 0 93 0 - 5.3-8.5 QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.8-8.7 QD1 LEU 84 - HA PHE 92 far 0 93 0 - 8.0-11.5 QD2 LEU 45 - HA PHE 392 far 0 73 0 - 9.7-39.4 QD2 LEU 45 - HA PHE 92 far 0 73 0 - 10.0-13.2 Violated in 5 structures by 0.03 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 11 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 12 100 13 - 4.5-11.5 QD1 LEU 122 - HA PHE 392 far 2 100 3 - 5.2-41.1 QG2 ILE 100 - HA PHE 92 far 2 60 3 - 5.5-11.6 QQG VAL 104 - HA PHE 392 far 0 100 0 - 5.8-30.9 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 6.3-10.3 QG2 ILE 100 - HA PHE 392 far 0 60 0 - 7.4-45.7 QD2 LEU 122 - HA PHE 392 far 0 100 0 - 7.8-39.5 QD1 ILE 100 - HA PHE 392 far 0 98 0 - 8.0-44.1 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 8.3-11.6 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 8.7-12.9 QD2 LEU 122 - HA PHE 92 far 0 100 0 - 9.9-15.4 Violated in 20 structures by 1.24 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 1.8-4.0 1716=62, 1712/3230=54...(18) QG ARG 66 - HA PHE 92 far 0 96 0 - 6.5-9.6 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 6.7-12.2 QG ARG 48 - HA PHE 92 far 0 92 0 - 7.4-10.6 QB ALA 95 - HA PHE 392 far 0 98 0 - 7.8-50.5 QG ARG 48 - HA PHE 392 far 0 92 0 - 8.4-54.4 QB ALA 43 - HA PHE 92 far 0 99 0 - 8.8-14.1 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 12 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.6-4.7 8289/2.5=85, 3230/3.0=73...(18) QD2 LEU 89 + HB3 PHE 92 OK 35 76 55 84 4.1-7.0 3185/1.8=58, 3200/2.5=52...(5) QD1 LEU 87 - HB3 PHE 47 poor 16 47 60 59 3.4-9.8 304/2.4=32, 318/4.4=21...(5) QD1 LEU 87 - HB3 PHE 92 far 2 81 3 - 5.6-8.1 QD1 LEU 65 - HB3 PHE 47 far 2 64 3 - 4.8-9.7 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 6.1-45.5 QD1 LEU 65 - HB3 PHE 347 far 0 64 0 - 6.1-43.6 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 6.2-10.6 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 6.8-14.0 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.9-43.7 QD2 LEU 89 - HB3 PHE 392 far 0 76 0 - 9.8-49.3 Violated in 1 structures by 0.02 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 1.5-4.4 8289/2.5=86, 8286=80...(19) QD2 LEU 89 + HB2 PHE 92 OK 72 90 80 100 3.2-6.8 3185=90, 3200/2.5=63...(9) QD1 LEU 87 - HB2 PHE 92 far 2 93 3 - 5.4-7.9 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 6.1-10.3 QD2 LEU 89 - HB2 PHE 392 far 0 90 0 - 10.0-48.8 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 15 assignments used, quality = 0.84: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 3.4-6.1 3232/3.0=73, ~3241=46...(11) QB ALA 43 + HB3 PHE 47 OK 42 47 95 95 3.4-7.4 2504/2508=75...(7) QG ARG 66 - HB3 PHE 92 poor 12 100 30 39 4.8-9.2 8283/3233=29, 2432/308=8 HG12 ILE 100 - HB3 PHE 92 far 7 97 8 - 6.5-13.5 QB ALA 95 - HB3 PHE 47 far 2 42 5 - 3.7-9.6 QG ARG 66 - HB3 PHE 47 far 2 66 3 - 3.5-13.8 QB ALA 43 - HB3 PHE 347 far 1 47 3 - 6.2-45.3 HG LEU 45 - HB3 PHE 347 far 1 36 3 - 6.5-73.0 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.9-9.7 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 7.1-45.6 QG ARG 66 - HB3 PHE 347 far 0 66 0 - 8.1-51.9 QB ALA 95 - HB3 PHE 392 far 0 73 0 - 8.5-50.2 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.5-16.3 HB3 LEU 122 - HB3 PHE 392 far 0 85 0 - 8.6-65.7 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 3 out of 18 assignments used, quality = 0.99: HB2 LEU 93 + HB3 PHE 92 OK 91 97 98 96 4.1-6.5 3281/4.6=59, ~3284=35...(10) HB2 LEU 65 + HB3 PHE 92 OK 75 99 75 100 3.8-7.4 ~8289=54, ~2395=52...(17) QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 3.2-4.5 677/675=79, 2505/2508=70...(10) HB VAL 104 - HB3 PHE 92 far 11 71 15 - 5.0-16.2 HB2 LEU 65 - HB3 PHE 47 far 10 65 15 - 5.8-12.2 HB3 GLN 101 - HB3 PHE 92 far 7 97 8 - 5.1-12.3 QB ARG 46 - HB3 PHE 347 far 1 54 3 - 4.3-57.9 HB2 LEU 65 - HB3 PHE 347 far 0 65 0 - 6.5-72.2 HB3 GLU 125 - HB3 PHE 392 far 0 100 0 - 7.2-64.5 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.0-22.1 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 8.5-75.5 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.6-26.3 QB ARG 46 - HB3 PHE 92 far 0 90 0 - 8.7-14.7 HB VAL 104 - HB3 PHE 392 far 0 71 0 - 8.8-74.6 HG LEU 118 - HB3 PHE 392 far 0 99 0 - 9.2-69.5 HG LEU 122 - HB3 PHE 392 far 0 99 0 - 9.2-67.5 QB ARG 46 - HB3 PHE 392 far 0 90 0 - 9.5-51.2 HB3 GLU 113 - HB3 PHE 347 far 0 45 0 - 9.9-66.4 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 9 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.7-4.4 147/2.5=88, 3238/1.8=81...(18) HB3 ARG 44 + HB3 PHE 47 OK 25 48 70 75 4.5-8.5 3.0/1809=53, ~1810=40...(4) QD1 LEU 73 - HB3 PHE 47 poor 8 65 58 22 4.5-12.6 1926/4.4=12, 3115/3233=6 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 7.3-10.3 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 7.4-43.2 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 7.8-12.1 HB3 ARG 44 - HB3 PHE 347 far 0 48 0 - 7.9-74.5 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 8.3-41.1 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 1.8-3.9 147/2.5=87, 3228/3.0=64...(19) QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 6.9-10.3 QD2 LEU 62 - HB2 PHE 392 far 0 97 0 - 8.8-49.2 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 1.6-3.4 3.7=100 H LEU 96 + HA PHE 92 OK 63 87 88 83 2.1-5.6 3.6/3232=44, 445/3241=35...(8) HE22 GLN 59 - HA PHE 92 far 0 100 0 - 5.3-12.6 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 5.6-73.3 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.7-6.4 H PHE 50 - HA PHE 92 far 0 78 0 - 6.0-8.3 HE22 GLN 107 - HA PHE 92 far 0 89 0 - 9.9-18.8 H PHE 50 - HA PHE 392 far 0 78 0 - 10.0-75.9 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 4 assignments used, quality = 0.95: QD PHE 50 + HA PHE 92 OK 95 99 98 98 2.1-5.1 284/3230=69...(6) HD2 HIS 51 - HA PHE 392 far 2 85 3 - 5.1-79.9 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 6.3-11.2 QD PHE 50 - HA PHE 392 far 0 99 0 - 6.8-59.5 Violated in 7 structures by 0.15 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 10 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 2.9-4.2 2.9/3232=77, 439/3.6=63...(10) HE21 GLN 101 - HA PHE 92 far 15 100 15 - 4.8-10.5 HE21 GLN 59 - HA PHE 92 far 2 100 3 - 5.2-13.0 HE21 GLN 59 - HA PHE 392 far 2 100 3 - 5.8-72.5 H GLY 57 - HA PHE 392 far 0 99 0 - 7.3-78.9 H PHE 47 - HA PHE 92 far 0 65 0 - 7.5-12.1 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 7.6-11.9 H GLY 57 - HA PHE 92 far 0 99 0 - 8.2-11.8 H LEU 122 - HA PHE 392 far 0 78 0 - 8.8-67.0 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 9.8-79.4 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 6 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.3-3.6 3.6=100 H LEU 62 - HA PHE 92 poor 19 90 23 95 4.4-7.5 887/3230=51, 186/3.7=51...(9) H GLN 64 - HA PHE 92 far 0 99 0 - 7.0-10.3 HE1 HIS 51 - HA PHE 392 far 0 78 0 - 7.5-83.1 HE1 HIS 51 - HA PHE 92 far 0 78 0 - 8.1-11.7 H LEU 62 - HA PHE 392 far 0 90 0 - 10.0-79.2 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.6-2.8 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): 2 out of 8 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.8 2.5=100 H LEU 96 + HB3 PHE 92 OK 43 98 50 87 2.4-7.6 3239/3.0=28, 3.6/3235=25...(10) HE22 GLN 59 - HB3 PHE 392 far 2 96 3 - 4.0-72.8 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 6.9-12.3 QD PHE 92 - HB3 PHE 47 far 0 63 0 - 7.5-12.1 H LEU 96 - HB3 PHE 47 far 0 63 0 - 8.1-14.0 HE22 GLN 107 - HB3 PHE 92 far 0 68 0 - 8.2-19.8 QD PHE 92 - HB3 PHE 347 far 0 63 0 - 9.3-51.1 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 13 assignments used, quality = 0.87: H ALA 95 + HB3 PHE 92 OK 66 68 98 99 4.5-6.2 3241/3.0=55, 439/4.6=52...(8) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-3.2 4.1=100 HE21 GLN 101 - HB3 PHE 92 far 6 85 8 - 5.6-12.0 HE21 GLN 59 - HB3 PHE 392 far 2 78 3 - 4.8-71.9 H PHE 47 - HB3 PHE 347 far 2 62 3 - 5.4-78.1 H ALA 95 - HB3 PHE 47 far 1 38 3 - 6.2-12.3 HE21 GLN 64 - HB3 PHE 347 far 0 60 0 - 6.6-73.7 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 7.1-13.0 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.2-11.7 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 7.3-14.2 H GLY 57 - HB3 PHE 392 far 0 73 0 - 9.0-78.2 H GLY 57 - HB3 PHE 92 far 0 73 0 - 9.1-13.0 H LEU 122 - HB3 PHE 392 far 0 100 0 - 9.7-66.4 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 10 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 2.0-4.3 444/1.8=93, 4.6=91...(14) H LEU 62 + HB3 PHE 92 OK 31 71 48 92 4.0-8.3 186/2.5=48, 4.3/3237=33...(9) H GLN 64 - HB3 PHE 92 far 2 90 3 - 5.5-11.1 H GLN 64 - HB3 PHE 347 far 0 54 0 - 6.3-72.9 H GLN 64 - HB3 PHE 47 far 0 54 0 - 7.9-12.1 HE1 HIS 51 - HB3 PHE 47 far 0 58 0 - 7.9-16.1 HE1 HIS 51 - HB3 PHE 392 far 0 95 0 - 8.2-82.6 H LEU 62 - HB3 PHE 347 far 0 40 0 - 9.1-69.7 HE1 HIS 51 - HB3 PHE 347 far 0 58 0 - 9.2-75.3 H LEU 93 - HB3 PHE 47 far 0 61 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.98: H PHE 92 + HB3 PHE 92 OK 98 99 100 100 2.2-3.2 4.1=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 7.2-12.0 H PHE 92 - HB3 PHE 347 far 0 63 0 - 8.5-73.6 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.8 2.5=100 H LEU 96 + HB2 PHE 92 OK 44 98 53 85 4.0-7.2 3239/3.0=28, 440/444=27...(9) HE22 GLN 59 - HB2 PHE 392 far 2 96 3 - 2.9-73.3 HE22 GLN 107 - HB2 PHE 92 far 0 68 0 - 7.0-18.9 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.5-12.1 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.0-3.4 444=95, 419/429=62...(14) H LEU 62 - HB2 PHE 92 far 7 71 10 - 3.8-8.2 H GLN 64 - HB2 PHE 92 far 2 90 3 - 5.8-11.0 HE1 HIS 51 - HB2 PHE 392 far 0 95 0 - 8.6-81.9 H LEU 62 - HB2 PHE 392 far 0 71 0 - 8.8-79.3 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 2.1-2.9 4.1=97, 3247/1.8=72...(15) 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 3 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 11 71 15 - 3.7-9.1 QD2 LEU 93 - HB3 LEU 393 far 0 99 0 - 9.2-49.2 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 1 out of 6 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.0-2.8 3.1=100 QB ALA 115 - QD1 LEU 93 poor 15 78 35 53 1.7-14.2 3253/2.1=21...(7) QB ALA 115 - QD1 LEU 393 far 6 78 8 - 2.2-20.1 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 4.9-10.5 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 7.1-48.0 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 7 assignments used, quality = 0.96: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.1-3.2 3.1=98, 2.9/881=48...(9) QB ALA 115 + QD2 LEU 93 OK 40 78 80 64 1.8-13.8 1679/3318=23...(9) QB ALA 115 - QD2 LEU 393 far 10 78 13 - 2.0-21.0 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 4.9-8.5 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 7.4-49.1 HB3 LEU 93 - QD2 LEU 393 far 0 93 0 - 9.2-49.2 Violated in 3 structures by 0.01 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-2.8 3.1=100 HB3 LEU 96 + HB3 LEU 93 OK 27 81 38 89 4.1-7.6 ~3258=20, 390/2.9=19...(20) QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 5.2-41.1 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.4-15.5 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 7.0-40.2 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 7.2-14.3 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 16 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 LEU 93 poor 15 95 38 41 3.1-7.5 4.5/1199=13, 388/2.9=9...(7) HG LEU 122 - HB3 LEU 393 far 2 100 3 - 2.0-67.9 HB VAL 104 - HB3 LEU 93 far 2 63 3 - 4.6-10.8 HB3 PRO 112 - HB3 LEU 93 far 2 60 3 - 4.5-24.2 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 6.0-69.6 HB3 GLU 125 - HB3 LEU 393 far 0 100 0 - 6.5-64.8 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 6.6-13.1 HB VAL 104 - HB3 LEU 393 far 0 63 0 - 6.9-74.8 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 7.9-12.2 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 8.0-17.2 QB ARG 46 - HB3 LEU 93 far 0 95 0 - 8.0-17.3 HB3 PRO 112 - HB3 LEU 393 far 0 60 0 - 8.2-78.3 HB3 GLU 113 - HB3 LEU 393 far 0 85 0 - 9.4-75.3 HB3 ARG 103 - HB3 LEU 393 far 0 81 0 - 9.5-70.5 HB3 GLN 101 - HB3 LEU 393 far 0 95 0 - 9.7-76.9 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 14 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 5 68 8 - 4.6-10.8 HB3 GLU 60 - HB3 LEU 393 far 5 95 5 - 3.9-79.0 QB GLU 54 - HB3 LEU 393 far 0 68 0 - 6.5-58.7 QB ARG 123 - HB3 LEU 393 far 0 87 0 - 6.6-48.7 HB VAL 104 - HB3 LEU 393 far 0 68 0 - 6.9-74.8 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 7.6-13.1 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.6-12.1 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 7.8-19.9 HB2 GLU 53 - HB3 LEU 393 far 0 87 0 - 8.0-83.8 QB ARG 123 - HB3 LEU 93 far 0 87 0 - 8.1-17.9 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 9.2-70.6 HB2 ARG 103 - HB3 LEU 393 far 0 100 0 - 9.2-71.6 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 9.7-23.4 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 4 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 6.6-10.9 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 7.4-11.5 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 7.5-76.8 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 2 assignments used, quality = 0.97: QD1 LEU 96 + HB2 LEU 93 OK 97 100 98 100 3.4-5.0 3318/3.1=93, 3332/2.9=91...(15) QD1 LEU 96 - HB2 LEU 393 far 0 100 0 - 9.4-47.3 Violated in 1 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.8-5.0 2.1/3332=98, 2.1/3330=58...(19) QD2 LEU 96 - HA LEU 393 far 0 99 0 - 6.7-48.6 Violated in 2 structures by 0.02 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.5-2.6 3332=100, 3318/881=63...(21) QD1 LEU 96 - HA LEU 393 far 0 100 0 - 8.6-49.4 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 7 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 5.8-11.6 HG LEU 62 - HG LEU 393 far 0 73 0 - 6.8-79.5 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 6.9-15.1 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.3-12.4 HG LEU 62 - QG PRO 75 far 0 68 0 - 8.5-18.2 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 9 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 far 13 87 15 - 2.0-8.7 HG LEU 73 - QG PRO 75 far 10 96 10 - 3.7-7.1 ?HB3 LEU 73 - QG PRO 75 lone 4 94 70 6 2.8-5.4 1003/995=6 QD1 LEU 89 - QG PRO 75 far 0 82 0 - 5.5-12.5 QD2 LEU 93 - QG PRO 75 far 0 97 0 - 6.6-16.4 QD1 LEU 89 - QG PRO 375 far 0 82 0 - 8.6-31.6 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 8.9-49.9 QD1 LEU 45 - QG PRO 75 far 0 73 0 - 9.2-16.0 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 4 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 far 3 63 5 - 4.0-9.9 QD1 LEU 86 - QG PRO 375 far 0 63 0 - 8.5-27.2 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 9.6-13.8 Violated in 12 structures by 0.65 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.0-5.3 3318/2.1=99, 3332/389=72...(15) QD1 LEU 96 - HG LEU 393 far 0 100 0 - 7.9-49.6 QD1 LEU 96 - QG PRO 75 far 0 97 0 - 9.5-17.0 Violated in 2 structures by 0.06 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 2 out of 17 assignments used, quality = 0.79: HG3 PRO 109 + QD2 LEU 93 OK 70 100 78 90 2.2-17.6 2.3/3276=57, 3270/2.1=49...(8) HG LEU 89 + QD2 LEU 93 OK 31 83 58 66 2.2-7.7 3270/2.1=26...(7) HG3 PRO 109 - QD2 LEU 393 far 10 100 10 - 3.7-44.7 QB LEU 84 - QD2 LEU 93 far 7 100 8 - 3.3-11.0 HB2 ARG 108 - QD2 LEU 93 far 2 96 3 - 3.5-19.5 HB2 ARG 108 - QD2 LEU 393 far 2 96 3 - 4.6-46.1 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 5.5-9.8 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 5.5-48.7 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 5.7-10.2 HG3 ARG 123 - QD2 LEU 393 far 0 100 0 - 6.0-41.7 QD LYS 80 - QD2 LEU 93 far 0 97 0 - 6.5-16.6 HG2 ARG 70 - QD2 LEU 93 far 0 99 0 - 6.9-18.5 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 7.1-15.8 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 7.7-12.1 QE MET 83 - QD2 LEU 93 far 0 78 0 - 8.2-13.9 HG3 ARG 103 - QD2 LEU 393 far 0 99 0 - 9.4-42.2 Violated in 9 structures by 0.33 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 2 out of 18 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 OK 22 83 40 66 2.9-8.0 4065/3318=30...(7) HG LEU 118 - QD2 LEU 93 far 10 100 10 - 4.1-15.9 HB3 PRO 112 - QD2 LEU 93 far 6 78 8 - 3.1-20.0 HB3 PRO 112 - QD2 LEU 393 far 4 78 5 - 4.1-49.1 HG LEU 118 - QD2 LEU 393 far 2 100 3 - 2.6-42.5 HG LEU 122 - QD2 LEU 393 far 2 100 3 - 3.1-40.9 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.0-14.2 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 6.2-10.1 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.7-10.3 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 7.1-48.4 HB3 GLU 113 - QD2 LEU 393 far 0 96 0 - 7.3-47.3 HB3 GLU 125 - QD2 LEU 393 far 0 100 0 - 7.4-38.2 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 7.7-21.4 HB3 ARG 103 - QD2 LEU 393 far 0 93 0 - 7.9-43.1 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 8.2-48.2 QB ARG 46 - QD2 LEU 93 far 0 99 0 - 8.2-15.3 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 9.3-16.2 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 22 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 7 92 8 - 3.9-18.5 HB3 GLU 60 - QD2 LEU 393 far 5 100 5 - 1.6-50.2 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 5.6-12.0 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 5.6-43.4 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.7-10.6 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 6.2-33.0 QG PRO 75 - QD2 LEU 93 far 0 85 0 - 6.6-16.4 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 6.8-22.1 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 6.9-14.8 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 6.9-47.3 QB ARG 70 - QD2 LEU 93 far 0 65 0 - 7.7-15.2 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 7.8-11.0 QB GLN 82 - QD2 LEU 93 far 0 99 0 - 8.1-14.2 HB2 GLU 113 - QD2 LEU 393 far 0 97 0 - 8.2-48.6 HB2 ARG 103 - QD2 LEU 393 far 0 97 0 - 8.7-44.0 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 8.8-14.8 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 8.9-49.9 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.2-11.8 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 9.3-47.7 HB3 PRO 126 - QD2 LEU 93 far 0 73 0 - 9.4-21.3 QB GLU 76 - QD2 LEU 93 far 0 92 0 - 9.7-20.9 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 2 out of 13 assignments used, quality = 0.78: HG2 GLN 101 + QD2 LEU 93 OK 55 100 63 88 1.9-7.3 3503/3318=45...(11) QG GLN 105 + QD2 LEU 93 OK 51 68 75 99 2.2-10.7 3273/2.1=48, 2.3/1342=46...(11) HB2 PRO 58 - QD2 LEU 393 far 6 85 8 - 4.6-46.7 QG GLN 105 - QD2 LEU 393 far 3 68 5 - 2.1-32.9 HG2 GLU 85 - QD2 LEU 93 far 2 90 3 - 4.6-11.0 HG3 GLU 60 - QD2 LEU 393 far 2 83 3 - 3.7-51.8 HB2 PRO 98 - QD2 LEU 93 far 2 71 3 - 4.8-12.4 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 5.5-10.3 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 5.8-13.9 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 5.9-22.2 HG2 GLU 114 - QD2 LEU 393 far 0 90 0 - 7.4-45.3 HG2 GLN 101 - QD2 LEU 393 far 0 100 0 - 8.4-49.3 HB2 PRO 98 - QD2 LEU 393 far 0 71 0 - 9.6-46.2 Violated in 10 structures by 0.64 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 17 assignments used, quality = 0.36: HG3 PRO 109 + QD1 LEU 93 OK 36 100 43 84 3.0-18.3 2.3/3275=50, 3266/2.1=42...(6) HG LEU 89 - QD1 LEU 93 poor 19 83 58 40 2.2-7.8 3266/2.1=19...(5) HG3 PRO 109 - QD1 LEU 393 far 5 100 5 - 4.1-43.6 QB LEU 84 - QD1 LEU 93 far 5 100 5 - 3.8-11.3 HB2 ARG 108 - QD1 LEU 393 far 2 96 3 - 3.2-45.1 HB2 ARG 108 - QD1 LEU 93 far 2 96 3 - 4.7-18.3 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 5.5-11.8 QD LYS 80 - QD1 LEU 93 far 0 97 0 - 5.9-18.5 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 6.8-12.1 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 6.9-12.6 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 7.0-47.6 HG3 ARG 103 - QD1 LEU 393 far 0 99 0 - 7.9-41.2 QE MET 83 - QD1 LEU 93 far 0 78 0 - 8.0-13.9 HG3 ARG 123 - QD1 LEU 393 far 0 100 0 - 8.0-40.7 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 8.1-16.9 HG2 ARG 70 - QD1 LEU 93 far 0 99 0 - 8.8-19.0 Violated in 18 structures by 3.14 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 18 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 98 2.0-3.2 3.1=91, 4.0/3300=24...(10) HB VAL 104 - QD1 LEU 93 poor 20 78 25 - 1.8-9.7 HB3 GLN 101 - QD1 LEU 93 poor 9 99 23 43 2.3-7.5 3.0/3273=13, ~3269=9...(7) HG LEU 122 - QD1 LEU 393 far 2 98 3 - 2.6-39.9 HG LEU 118 - QD1 LEU 93 far 2 98 3 - 4.0-14.8 HG LEU 118 - QD1 LEU 393 far 2 98 3 - 4.3-41.4 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 4.6-12.5 HB VAL 104 - QD1 LEU 393 far 0 78 0 - 4.7-45.7 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 6.9-16.4 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.4-11.0 HB3 GLU 125 - QD1 LEU 393 far 0 99 0 - 7.5-37.2 HB3 ARG 103 - QD1 LEU 393 far 0 65 0 - 8.2-42.1 HB3 GLN 101 - QD1 LEU 393 far 0 99 0 - 8.2-47.5 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.5-19.4 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 8.6-48.5 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 8.6-16.3 QB ARG 46 - QD1 LEU 93 far 0 85 0 - 8.7-15.8 HB3 GLU 113 - QD1 LEU 393 far 0 71 0 - 8.8-46.1 Violated in 4 structures by 0.02 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 20 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 GLU 60 - QD1 LEU 393 far 5 100 5 - 1.9-49.1 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 5.1-17.5 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 5.2-11.7 QB GLU 54 - QD1 LEU 393 far 0 96 0 - 5.8-32.1 HB2 PRO 109 - QD1 LEU 393 far 0 92 0 - 6.1-42.3 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 6.4-12.3 QB GLN 82 - QD1 LEU 93 far 0 99 0 - 6.9-15.1 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 7.0-46.3 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 7.2-20.3 QG PRO 75 - QD1 LEU 93 far 0 85 0 - 7.3-16.4 HB2 GLU 81 - QD1 LEU 93 far 0 99 0 - 7.5-15.9 HB3 PRO 98 - QD1 LEU 393 far 0 89 0 - 7.6-46.8 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 8.1-12.5 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 8.2-43.0 HB2 GLU 113 - QD1 LEU 393 far 0 97 0 - 8.6-47.4 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 8.9-13.7 HB3 PRO 126 - QD1 LEU 93 far 0 73 0 - 9.1-23.4 HB3 GLU 60 - QD1 LEU 93 far 0 100 0 - 9.3-17.1 QB ARG 70 - QD1 LEU 93 far 0 65 0 - 9.3-16.3 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 2 out of 13 assignments used, quality = 0.70: QG GLN 105 + QD1 LEU 93 OK 57 68 85 98 1.8-10.3 3.4/3279=52, 2.3/1224=48...(11) HG2 GLN 101 + QD1 LEU 93 OK 31 100 40 79 1.9-8.9 3269/2.1=34, 1174/4.6=20...(12) HG2 GLU 85 - QD1 LEU 93 far 7 90 8 - 4.6-11.5 HB2 PRO 58 - QD1 LEU 93 far 6 85 8 - 4.4-11.6 HG3 GLU 60 - QD1 LEU 393 far 4 83 5 - 4.2-50.6 HB2 PRO 58 - QD1 LEU 393 far 2 85 3 - 4.6-45.6 HB2 PRO 98 - QD1 LEU 93 far 2 71 3 - 5.1-12.7 QG GLN 105 - QD1 LEU 393 far 2 68 3 - 3.4-32.1 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 6.0-20.7 HG2 GLU 114 - QD1 LEU 393 far 0 90 0 - 8.0-44.2 HG2 GLN 101 - QD1 LEU 393 far 0 100 0 - 8.1-48.3 HG3 GLU 60 - QD1 LEU 93 far 0 83 0 - 8.4-16.2 HB2 PRO 98 - QD1 LEU 393 far 0 71 0 - 8.9-45.3 Violated in 6 structures by 0.41 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 95 + HA LEU 93 OK 84 100 85 98 4.4-5.8 1725/3.6=59...(13) QG ARG 48 - HA LEU 93 far 0 100 0 - 8.5-12.9 QB ALA 95 - HA LEU 393 far 0 100 0 - 8.7-49.1 QG ARG 66 - HA LEU 93 far 0 73 0 - 9.7-13.4 Violated in 20 structures by 1.06 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.52: HD3 PRO 109 + QD1 LEU 93 OK 52 87 65 93 3.2-17.8 3276/2.1=68, 2.3/3270=53...(7) HD3 PRO 109 - QD1 LEU 393 far 9 87 10 - 3.5-44.1 HA ARG 70 - QD1 LEU 93 far 0 100 0 - 9.4-17.4 Violated in 18 structures by 2.14 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.53: HD3 PRO 109 + QD2 LEU 93 OK 53 71 80 93 2.4-18.3 3275/2.1=72, 2.3/3266=54...(6) HD3 PRO 109 - QD2 LEU 393 far 7 71 10 - 2.3-45.2 HA ARG 70 - QD2 LEU 93 far 0 99 0 - 7.9-16.5 Violated in 10 structures by 1.60 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.88: HA GLU 90 + HB2 LEU 93 OK 70 89 100 79 2.3-4.9 ~1147=46, ~1148=43...(4) HA PHE 92 + HB2 LEU 93 OK 58 63 100 92 5.1-5.9 3.6/3281=78, ~428=36...(6) HB3 SER 111 - HB2 LEU 93 far 2 65 3 - 5.8-26.3 HA ILE 100 - HB2 LEU 393 far 0 97 0 - 8.2-72.1 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 8.4-12.9 HB3 SER 111 - HB2 LEU 393 far 0 65 0 - 9.8-76.2 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 2 out of 16 assignments used, quality = 0.86: HA GLN 105 + QD2 LEU 93 OK 75 93 85 94 2.5-13.0 3279/2.1=60, 3.0/3295=40...(9) HA LEU 89 + QD2 LEU 93 OK 43 73 83 72 1.6-7.5 3.6/1147=43, 364=18...(7) HA ALA 115 - QD2 LEU 93 poor 19 76 25 - 3.4-17.0 HA PRO 112 - QD2 LEU 93 poor 9 83 30 36 2.2-18.9 111/3290=17, 108/3289=9...(5) HA PRO 112 - QD2 LEU 393 far 6 83 8 - 3.4-47.9 HA GLN 59 - QD2 LEU 393 far 5 100 5 - 3.6-47.0 HA GLN 105 - QD2 LEU 393 far 5 93 5 - 3.3-47.9 HA ALA 115 - QD2 LEU 393 far 4 76 5 - 3.4-43.5 QA GLY 106 - QD2 LEU 393 far 2 99 3 - 2.9-28.5 QA GLY 106 - QD2 LEU 93 far 2 99 3 - 4.0-13.5 HA GLN 91 - QD2 LEU 93 far 2 97 3 - 4.9-7.4 QA GLY 121 - QD2 LEU 393 far 2 89 3 - 3.8-23.4 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 7.0-13.5 HA GLN 82 - QD2 LEU 93 far 0 99 0 - 7.3-14.0 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 7.7-18.5 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.2-13.5 Violated in 2 structures by 0.02 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 18 assignments used, quality = 0.77: HA GLN 105 + QD1 LEU 93 OK 77 100 85 91 1.8-12.0 3.0/3301=37, 3278/2.1=37...(9) HA PRO 112 - QD1 LEU 93 far 15 99 15 - 4.3-18.9 HA PHE 92 - QD1 LEU 93 far 12 83 15 - 4.0-6.8 QA GLY 106 - QD1 LEU 93 far 12 81 15 - 3.8-13.7 HA GLN 91 - QD1 LEU 93 far 5 100 5 - 3.9-7.3 QA GLY 121 - QD1 LEU 393 far 5 100 5 - 5.1-22.5 HA PRO 112 - QD1 LEU 393 far 5 99 5 - 4.0-46.8 HA GLN 105 - QD1 LEU 393 far 2 100 3 - 4.0-46.9 HA GLN 59 - QD1 LEU 393 far 2 89 3 - 4.6-45.9 QA GLY 106 - QD1 LEU 393 far 2 81 3 - 4.3-27.7 HB3 SER 111 - QD1 LEU 93 far 2 81 3 - 4.6-21.2 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 6.1-15.7 HB3 SER 111 - QD1 LEU 393 far 0 81 0 - 6.9-47.5 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 7.0-14.5 HD2 PRO 75 - QD1 LEU 93 far 0 65 0 - 8.0-18.4 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 8.1-20.0 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 8.5-13.8 HA PHE 92 - QD1 LEU 393 far 0 83 0 - 9.5-49.8 Violated in 6 structures by 0.74 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.1-3.3 1176=89, 1178/1.8=88...(15) H GLU 90 + HB2 LEU 93 OK 41 68 75 79 2.9-6.3 1147/3.1=47, 1148/3.1=42...(4) H ALA 61 - HB2 LEU 393 far 2 90 3 - 5.6-78.2 H ALA 117 - HB2 LEU 393 far 0 95 0 - 6.8-70.0 H ALA 117 - HB2 LEU 93 far 0 95 0 - 8.8-18.9 H ALA 61 - HB2 LEU 93 far 0 90 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.99: H LEU 93 + HB2 LEU 93 OK 99 100 100 99 2.1-2.6 4.0=99 HE1 HIS 51 - HB2 LEU 393 far 0 73 0 - 6.8-82.9 H LEU 62 - HB2 LEU 393 far 0 93 0 - 6.9-77.9 H LEU 62 - HB2 LEU 93 far 0 93 0 - 8.9-12.7 HE1 HIS 51 - HB2 LEU 93 far 0 73 0 - 9.5-16.7 H GLN 64 - HB2 LEU 393 far 0 100 0 - 9.6-81.1 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 5 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.9-3.6 765=98, 3281/1.8=68...(13) H LEU 62 - HB3 LEU 393 far 0 78 0 - 6.2-78.7 HE1 HIS 51 - HB3 LEU 393 far 0 90 0 - 7.0-82.2 HE1 HIS 51 - HB3 LEU 93 far 0 90 0 - 8.9-17.2 H GLN 64 - HB3 LEU 393 far 0 95 0 - 9.2-80.6 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.4-3.9 1178=97, 1176/1.8=91...(12) H ALA 61 - HB3 LEU 393 far 5 99 5 - 4.9-79.0 H ARG 123 - HB3 LEU 393 far 2 76 3 - 4.2-66.7 H ALA 117 - HB3 LEU 393 far 0 81 0 - 6.6-70.7 H ALA 117 - HB3 LEU 93 far 0 81 0 - 8.0-17.6 H ALA 61 - HB3 LEU 93 far 0 99 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.83: QD PHE 92 + HG LEU 93 OK 78 83 95 99 2.6-6.2 4.3/3285=60, ~3290=52...(12) H LEU 96 + HG LEU 93 OK 24 100 25 95 4.4-7.1 1188/3265=55, ~3288=43...(9) HE22 GLN 59 - HG LEU 393 far 4 73 5 - 3.5-74.7 QD PHE 92 - HG LEU 393 far 0 83 0 - 7.4-60.8 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 7.5-16.5 QD PHE 92 - QG PRO 75 far 0 77 0 - 9.0-15.7 Violated in 7 structures by 0.14 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.98: H LEU 93 + HG LEU 93 OK 98 99 100 100 1.8-4.4 3294/2.1=59, 765/3.0=57...(12) H LEU 62 - HG LEU 393 far 0 78 0 - 5.6-80.6 H GLN 64 - HG LEU 393 far 0 95 0 - 7.4-78.4 H GLN 64 - QG PRO 75 far 0 90 0 - 8.3-16.4 HE1 HIS 51 - QG PRO 375 far 0 85 0 - 8.4-57.2 H LEU 62 - HG LEU 93 far 0 78 0 - 8.7-13.3 HE1 HIS 51 - HG LEU 393 far 0 90 0 - 9.0-80.0 H LEU 62 - QG PRO 75 far 0 73 0 - 9.9-18.7 Violated in 8 structures by 0.11 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.95: H VAL 77 + QG PRO 75 OK 82 90 100 91 2.5-6.0 304/2.2=59, 294/4.8=56...(4) H GLY 94 + HG LEU 93 OK 73 73 100 100 3.7-5.3 3.6/389=70, 1180/2.1=66...(12) H ALA 61 - HG LEU 393 far 5 95 5 - 3.3-80.9 H ARG 123 - HG LEU 393 far 0 95 0 - 6.7-68.6 Violated in 4 structures by 0.03 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 12 assignments used, quality = 0.00: HA ALA 102 - QD1 LEU 93 poor 9 57 38 43 3.8-9.6 1591/1224=19...(4) HA GLU 85 - QD1 LEU 93 far 5 60 8 - 2.2-10.2 HD2 PRO 58 - QD1 LEU 393 far 2 97 3 - 3.3-45.2 HA ALA 102 - QD1 LEU 393 far 1 57 3 - 3.3-45.5 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 6.3-13.4 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 6.8-49.0 HA TYR 52 - QD1 LEU 93 far 0 100 0 - 7.1-11.8 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.3-17.8 HA TYR 52 - QD1 LEU 393 far 0 100 0 - 7.5-51.2 HA GLU 114 - QD1 LEU 393 far 0 92 0 - 7.8-43.1 HA GLN 64 - QD1 LEU 393 far 0 87 0 - 8.5-47.4 HA ARG 74 - QD1 LEU 93 far 0 57 0 - 9.9-19.7 Violated in 15 structures by 0.95 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 1 out of 11 assignments used, quality = 0.28: HA LEU 96 + QD2 LEU 93 OK 28 83 35 95 4.9-7.8 3.8/3318=75...(9) HA GLU 85 - QD2 LEU 93 far 12 95 13 - 3.3-9.4 HD2 PRO 58 - QD2 LEU 393 far 7 100 8 - 3.2-46.3 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.9-19.6 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 7.0-12.1 HA GLU 114 - QD2 LEU 393 far 0 100 0 - 7.1-44.2 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 7.2-50.9 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 7.4-49.4 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 7.6-10.0 HA LEU 96 - QD2 LEU 393 far 0 83 0 - 8.4-50.5 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 8.7-12.9 Violated in 20 structures by 2.05 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 2.0-4.3 2.2/3290=58, 148/3318=56...(15) H LEU 96 + QD2 LEU 93 OK 72 100 75 96 4.2-6.1 1188/3318=60...(12) HE22 GLN 59 - QD2 LEU 393 far 5 90 5 - 2.8-45.0 HE22 GLN 59 - QD2 LEU 93 far 2 90 3 - 5.2-14.2 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 6.9-33.7 H LEU 96 - QD2 LEU 393 far 0 100 0 - 9.8-50.4 Violated in 1 structures by 0.01 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.98: QE PHE 92 + QD2 LEU 93 OK 98 100 100 98 2.0-5.1 165/3318=72, 2.2/3289=47...(12) QE PHE 92 - QD2 LEU 393 far 5 100 5 - 5.2-32.1 QD PHE 50 - QD2 LEU 93 far 0 65 0 - 6.5-9.1 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.5-31.1 HD2 HIS 51 - QD2 LEU 393 far 0 93 0 - 9.8-47.8 Violated in 5 structures by 0.09 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 12 assignments used, quality = 0.94: H ALA 95 + QD2 LEU 93 OK 76 78 100 97 4.5-6.0 431/1180=69, 439/3294=66...(5) HE21 GLN 101 + QD2 LEU 93 OK 76 92 85 97 3.8-8.1 1201/3318=68...(7) HE21 GLN 59 - QD2 LEU 393 far 7 87 8 - 2.1-44.4 H LEU 122 - QD2 LEU 393 far 5 98 5 - 3.0-39.9 H GLY 57 - QD2 LEU 393 far 4 83 5 - 3.0-49.6 HE21 GLN 64 - QD2 LEU 393 far 2 90 3 - 5.5-51.0 HE21 GLN 59 - QD2 LEU 93 far 2 87 3 - 5.7-15.1 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.2-14.6 H GLY 57 - QD2 LEU 93 far 0 83 0 - 8.0-13.2 HE21 GLN 101 - QD2 LEU 393 far 0 92 0 - 8.5-50.4 HE21 GLN 64 - QD2 LEU 93 far 0 90 0 - 9.9-15.4 H PHE 47 - QD2 LEU 93 far 0 93 0 - 9.9-15.5 Violated in 7 structures by 0.09 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 3.6-4.7 4.6=100 H ALA 61 - QD2 LEU 393 far 5 99 5 - 2.9-50.2 H ALA 117 - QD2 LEU 393 far 4 81 5 - 4.4-43.4 H ALA 117 - QD2 LEU 93 far 4 81 5 - 5.8-16.4 H ARG 123 - QD2 LEU 393 far 2 76 3 - 4.4-39.8 H ALA 61 - QD2 LEU 93 far 0 99 0 - 7.6-11.6 H ARG 123 - QD2 LEU 93 far 0 76 0 - 9.0-15.3 Violated in 2 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 1 out of 8 assignments used, quality = 0.77: H VAL 104 + QD2 LEU 93 OK 77 99 83 95 4.1-11.3 3299/2.1=66, 725/3318=64 H ALA 115 - QD2 LEU 93 poor 18 97 30 63 4.0-18.6 3698/3266=34...(6) H ALA 115 - QD2 LEU 393 far 10 97 10 - 4.8-45.5 H GLY 121 - QD2 LEU 393 far 5 99 5 - 3.8-40.5 H VAL 104 - QD2 LEU 393 far 0 99 0 - 6.4-45.6 H ARG 70 - QD2 LEU 93 far 0 100 0 - 7.2-15.5 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.5-14.1 H GLY 128 - QD2 LEU 93 far 0 87 0 - 8.5-21.0 Violated in 14 structures by 0.86 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-4.2 2718/2.1=78, 4.4=74...(16) H LEU 62 - QD2 LEU 393 far 5 93 5 - 4.7-50.0 H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.1-9.7 H GLN 64 - QD2 LEU 393 far 0 100 0 - 7.2-49.2 HE1 HIS 51 - QD2 LEU 393 far 0 73 0 - 7.8-50.4 H GLN 64 - QD2 LEU 93 far 0 100 0 - 8.6-12.8 HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 9.4-14.4 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 5 assignments used, quality = 0.83: H GLN 105 + QD2 LEU 93 OK 83 98 85 100 2.9-12.2 1220/3318=65...(10) H GLN 105 - QD2 LEU 393 far 7 98 8 - 4.9-46.7 H GLU 60 - QD2 LEU 393 far 5 97 5 - 1.6-48.4 H GLU 60 - QD2 LEU 93 far 2 97 3 - 5.4-13.3 H CYS 69 - QD2 LEU 93 far 0 83 0 - 8.1-14.2 Violated in 4 structures by 0.55 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 92 + QD1 LEU 93 OK 95 96 100 100 2.4-5.6 4.3/3300=61, 3284/2.1=60...(15) H LEU 96 + QD1 LEU 93 OK 51 100 53 97 4.2-7.6 ~3288=48, 3289/2.1=40...(13) HE22 GLN 59 - QD1 LEU 393 far 5 90 5 - 4.8-43.9 QD PHE 92 - QD1 LEU 393 far 0 96 0 - 6.9-32.8 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 7.6-14.8 Violated in 10 structures by 0.10 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 4 assignments used, quality = 0.84: HE21 GLN 105 + QD1 LEU 93 OK 84 99 85 100 1.8-10.6 1224=88, 1342/2.1=86...(10) HE21 GLN 105 - QD1 LEU 393 far 5 99 5 - 6.2-47.8 QD PHE 47 - QD1 LEU 93 far 0 99 0 - 7.5-14.7 QD PHE 47 - QD1 LEU 393 far 0 99 0 - 9.8-27.8 Violated in 2 structures by 0.44 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 2.1-5.0 4.6=100 H ALA 61 - QD1 LEU 393 far 5 99 5 - 4.2-49.1 H ALA 117 - QD1 LEU 393 far 2 81 3 - 5.0-42.3 H ALA 117 - QD1 LEU 93 far 2 81 3 - 5.6-14.4 H ARG 123 - QD1 LEU 393 far 2 76 3 - 6.0-38.8 H ALA 61 - QD1 LEU 93 far 0 99 0 - 7.7-13.9 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.5-13.9 Violated in 11 structures by 0.10 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 1 out of 8 assignments used, quality = 0.58: H VAL 104 + QD1 LEU 93 OK 58 90 75 86 3.2-10.4 3293/2.1=65, 4.6/3301=50 H ALA 115 - QD1 LEU 93 far 17 100 18 - 4.8-17.8 H ALA 115 - QD1 LEU 393 far 7 100 8 - 4.9-44.4 H GLY 121 - QD1 LEU 393 far 5 90 5 - 4.1-39.4 H VAL 104 - QD1 LEU 393 far 2 90 3 - 4.9-44.6 H GLY 121 - QD1 LEU 93 far 0 90 0 - 7.7-13.9 H GLY 128 - QD1 LEU 93 far 0 97 0 - 8.4-22.4 H ARG 70 - QD1 LEU 93 far 0 96 0 - 9.0-16.1 Violated in 15 structures by 0.86 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 7 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.3-4.4 4.4=82, 2718/2.1=82...(15) H LEU 62 - QD1 LEU 393 far 0 93 0 - 5.8-48.9 H GLN 64 - QD1 LEU 393 far 0 100 0 - 6.5-49.5 H LEU 62 - QD1 LEU 93 far 0 93 0 - 6.8-11.7 HE1 HIS 51 - QD1 LEU 393 far 0 73 0 - 7.9-50.7 HE1 HIS 51 - QD1 LEU 93 far 0 73 0 - 9.7-16.2 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.8-14.2 Violated in 4 structures by 0.02 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.60: H GLN 105 + QD1 LEU 93 OK 60 71 85 100 2.1-11.1 3.0/3279=89, 3295/2.1=66...(10) H GLU 60 - QD1 LEU 393 far 5 68 8 - 1.6-47.2 H GLN 105 - QD1 LEU 393 far 4 71 5 - 4.2-45.7 H GLU 60 - QD1 LEU 93 far 0 68 0 - 7.9-14.9 Violated in 3 structures by 0.47 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.67: HE22 GLN 101 + HA2 GLY 94 OK 67 99 73 93 2.2-9.9 456=35, 456/1.8=32...(10) HE22 GLN 105 - HA2 GLY 94 poor 10 71 38 39 2.1-12.4 521/4.9=19, 433/2.9=14...(4) HE22 GLN 105 - HA2 GLY 394 far 2 71 3 - 5.3-75.9 Violated in 7 structures by 0.97 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.96: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.8-3.5 3.6=100 HE21 GLN 101 + HA2 GLY 94 OK 46 99 50 92 2.4-9.4 1.7/3302=47, ~3306=35...(12) H GLY 57 - HA2 GLY 394 far 5 96 5 - 2.3-76.4 H LEU 122 - HA2 GLY 394 far 2 89 3 - 4.3-64.6 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 6.4-70.0 HE21 GLN 64 - HA2 GLY 394 far 0 73 0 - 7.2-80.5 H PHE 47 - HA2 GLY 94 far 0 78 0 - 7.3-15.5 HE21 GLN 59 - HA2 GLY 94 far 0 97 0 - 7.8-18.5 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 5 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.9 2.9=100 H ALA 61 - HA2 GLY 394 far 5 99 5 - 4.6-76.9 H ARG 123 - HA2 GLY 394 far 2 76 3 - 2.1-64.6 H ARG 123 - HA2 GLY 94 far 0 76 0 - 9.0-20.9 H ALA 117 - HA2 GLY 394 far 0 81 0 - 9.3-68.6 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 5 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 4.5-5.5 422/2.9=92, 439/3.6=68...(10) HE1 HIS 51 - HA2 GLY 94 far 7 90 8 - 5.4-15.8 HE1 HIS 51 - HA2 GLY 394 far 5 90 5 - 2.3-82.7 H LEU 62 - HA2 GLY 394 far 0 78 0 - 6.8-76.6 H GLN 64 - HA2 GLY 394 far 0 95 0 - 9.0-79.7 Violated in 20 structures by 0.28 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.71: HE22 GLN 101 + HA3 GLY 94 OK 71 99 75 96 2.6-10.3 456/1.8=37, 456=31...(12) HE22 GLN 105 - HA3 GLY 94 poor 9 71 33 38 3.6-13.7 521/4.9=20, 433/2.9=14 HE22 GLN 105 - HA3 GLY 394 far 2 71 3 - 5.7-77.3 Violated in 9 structures by 1.17 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 8 assignments used, quality = 0.96: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.7-3.5 3.6=100 HE21 GLN 101 + HA3 GLY 94 OK 37 99 40 93 3.7-9.6 1.7/3306=48, ~3302=36...(12) H GLY 57 - HA3 GLY 394 far 7 96 8 - 3.5-77.8 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 5.6-71.3 H LEU 122 - HA3 GLY 394 far 0 89 0 - 5.6-65.9 H PHE 47 - HA3 GLY 94 far 0 78 0 - 6.0-16.5 HE21 GLN 59 - HA3 GLY 94 far 0 97 0 - 7.7-18.4 HE21 GLN 64 - HA3 GLY 394 far 0 73 0 - 8.4-81.8 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 5 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.3-2.9 2.9=100 H ARG 123 - HA3 GLY 394 far 2 92 3 - 3.7-66.0 H ALA 61 - HA3 GLY 394 far 0 100 0 - 5.5-78.3 H ALA 117 - HA3 GLY 394 far 0 60 0 - 8.7-69.9 H ALA 61 - HA3 GLY 94 far 0 100 0 - 9.5-15.1 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 5 assignments used, quality = 0.98: H LEU 93 + HA3 GLY 94 OK 98 99 100 99 4.2-5.4 422/2.9=91, 439/3.6=67...(7) HE1 HIS 51 - HA3 GLY 394 far 5 90 5 - 3.5-84.0 HE1 HIS 51 - HA3 GLY 94 far 5 90 5 - 5.8-16.2 H LEU 62 - HA3 GLY 394 far 0 78 0 - 7.4-77.9 H GLN 64 - HA3 GLY 394 far 0 95 0 - 9.5-81.0 Violated in 15 structures by 0.23 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 3 out of 10 assignments used, quality = 0.86: HG LEU 96 + QB ALA 95 OK 55 99 58 97 3.1-6.4 2.1/3311=54, 1185/3.6=52...(14) QB ALA 61 + QB ALA 95 OK 46 65 83 85 3.0-5.5 1667/1723=30...(9) HG2 GLN 91 + QB ALA 95 OK 43 63 78 88 2.0-5.9 3.5/1719=44, 3.5/1720=34...(11) QB ALA 61 - QB ALA 395 far 0 65 0 - 6.1-25.1 HB2 LEU 122 - QB ALA 395 far 0 87 0 - 6.5-38.6 QB ARG 66 - QB ALA 95 far 0 100 0 - 6.9-10.8 HG2 GLN 91 - QB ALA 395 far 0 63 0 - 7.7-49.7 HG LEU 96 - QB ALA 395 far 0 99 0 - 7.8-48.6 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 8.8-40.8 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 9.8-19.5 Violated in 11 structures by 0.17 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 2.9-5.6 252/246=66, 1189/3.6=59...(18) QD2 LEU 96 - QB ALA 395 far 2 100 3 - 5.6-22.2 Violated in 13 structures by 0.53 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.5-3.5 3.8=100 QD2 LEU 96 - HA LEU 396 far 2 99 3 - 4.9-50.2 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 0 99 0 - 6.4-52.4 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 2 99 3 - 4.0-25.4 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 12 assignments used, quality = 0.98: HG3 GLN 101 + HB3 LEU 96 OK 90 100 90 100 2.3-6.1 4092/3.1=64, 1.8/3333=64...(43) HB2 GLN 101 + HB3 LEU 96 OK 76 98 78 100 1.7-7.3 3506/3.1=61, 3.0/3333=54...(39) HB3 PRO 97 - HB3 LEU 96 poor 19 95 20 - 5.0-7.1 HB3 PRO 58 - HB3 LEU 96 poor 9 65 33 44 4.5-10.8 1747/3.1=11, 3323/3.1=9...(9) HB3 PRO 97 - HB3 LEU 396 far 7 95 8 - 5.1-78.5 QB GLU 99 - HB3 LEU 396 far 5 100 5 - 5.6-54.6 HB2 GLN 101 - HB3 LEU 396 far 0 98 0 - 6.1-81.1 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.2-9.8 QG PRO 38 - HB3 LEU 96 far 0 100 0 - 6.4-30.7 HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 7.1-78.4 HG3 GLN 101 - HB3 LEU 396 far 0 100 0 - 7.6-79.6 HB2 GLU 125 - HB3 LEU 396 far 0 97 0 - 8.5-67.3 Violated in 8 structures by 0.33 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 3 out of 14 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 98 100 100 98 2.0-2.9 3.1=76, 3.3/1188=29...(24) QG2 ILE 100 + QD1 LEU 96 OK 68 90 75 100 1.5-5.4 1609=84, 3465/2.1=46...(35) QD1 LEU 93 + QD1 LEU 96 OK 58 85 75 92 1.7-5.2 2.1/3318=55, 3.8/3332=28...(13) QG1 VAL 88 - QD1 LEU 96 far 15 98 15 - 3.8-7.9 QD1 LEU 118 - QD1 LEU 96 far 14 90 15 - 3.7-10.6 QD2 LEU 118 - QD1 LEU 96 far 5 100 5 - 3.5-10.2 QG2 ILE 100 - QD1 LEU 396 far 5 90 5 - 1.6-24.0 QD1 LEU 118 - QD1 LEU 396 far 5 90 5 - 3.7-20.4 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 5.2-19.7 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 6.4-23.3 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 6.6-50.3 QG1 VAL 77 - QD1 LEU 96 far 0 95 0 - 8.2-21.1 QD2 LEU 86 - QD1 LEU 96 far 0 68 0 - 9.1-12.2 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 9.5-23.1 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 3 assignments used, quality = 0.97: QD2 LEU 93 + QD1 LEU 96 OK 97 100 100 97 1.6-4.1 881/3332=39, 2.1/3265=28...(20) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 4.8-8.4 QD2 LEU 93 - QD1 LEU 396 far 0 100 0 - 7.5-24.1 Violated in 6 structures by 0.16 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.87: QG1 VAL 119 + QD1 LEU 96 OK 87 100 88 100 1.8-7.6 3951=99, 3949/2.1=67...(16) QG1 VAL 119 - QD1 LEU 396 far 12 100 13 - 1.9-22.3 QG2 VAL 88 - QD1 LEU 96 far 6 78 8 - 4.6-9.8 Violated in 7 structures by 0.64 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.93: QB ALA 115 + QD1 LEU 96 OK 80 98 83 98 3.3-10.3 1679=79, 1687/148=54...(11) HB3 LEU 93 + QD1 LEU 96 OK 64 65 98 100 2.2-4.7 3.1/3318=76, 2.9/3332=74...(16) QB ALA 115 - QD1 LEU 396 far 10 98 10 - 4.1-22.9 HG LEU 62 - QD1 LEU 96 far 5 100 5 - 5.2-8.2 HB3 LEU 93 - QD1 LEU 396 far 0 65 0 - 7.9-47.9 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 8.8-50.7 Violated in 1 structures by 0.03 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 12 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.8 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 53 63 85 99 3.1-6.4 3.2/1609=61, 2.9/3463=40...(22) HG12 ILE 100 - QD1 LEU 396 far 3 63 5 - 4.2-49.2 HB3 LEU 122 - QD1 LEU 396 far 2 83 3 - 4.4-41.8 QB ALA 117 - QD1 LEU 396 far 2 65 3 - 5.0-19.7 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 5.4-12.4 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 5.6-15.6 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 5.9-12.3 QG ARG 108 - QD1 LEU 396 far 0 81 0 - 6.5-32.8 HB2 LEU 96 - QD1 LEU 396 far 0 100 0 - 7.0-51.5 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 8.2-10.8 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 8.8-24.4 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 12 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 2 92 3 - 4.7-7.5 HB2 LEU 122 - QD1 LEU 396 far 1 57 3 - 3.4-42.5 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.3-11.7 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 5.6-25.4 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 5.9-15.6 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 6.2-44.7 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 6.4-52.4 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 7.3-12.2 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 8.4-15.5 HB2 ARG 124 - QD1 LEU 396 far 0 85 0 - 8.8-37.1 HB2 LYS 80 - QD1 LEU 96 far 0 100 0 - 9.2-18.3 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 3 out of 14 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.9-5.0 4092=54, 1.8/3503=51...(42) HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 1.7-4.2 3.0/3331=57, 3506=51...(36) HB3 PRO 58 + QD1 LEU 96 OK 27 65 50 82 4.2-7.3 2139/3951=28...(14) HB2 GLN 101 - QD1 LEU 396 far 7 98 8 - 3.8-51.3 HB3 PRO 58 - QD1 LEU 396 far 5 65 8 - 4.4-49.6 QB GLU 99 - QD1 LEU 396 far 2 100 3 - 3.8-29.7 HB3 PRO 97 - QD1 LEU 396 far 2 95 3 - 4.6-49.6 HB3 PRO 97 - QD1 LEU 96 far 2 95 3 - 5.2-7.0 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 5.9-7.9 HG3 GLN 101 - QD1 LEU 396 far 0 100 0 - 6.0-50.7 QG PRO 38 - QD1 LEU 96 far 0 100 0 - 7.1-24.6 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 8.1-16.6 HB2 GLU 125 - QD1 LEU 396 far 0 97 0 - 8.6-40.3 QG PRO 126 - QD1 LEU 396 far 0 83 0 - 9.9-23.1 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.6-4.1 3503=77, 1.8/4092=65...(38) HB2 PRO 58 + QD1 LEU 96 OK 22 71 33 95 3.3-7.9 156/165=41, 168/182=40...(12) QG GLU 99 - QD1 LEU 96 poor 13 57 23 - 5.3-8.2 QG GLU 99 - QD1 LEU 396 far 7 57 13 - 2.2-30.9 HB2 PRO 58 - QD1 LEU 396 far 5 71 8 - 3.5-49.1 HG2 GLN 101 - QD1 LEU 396 far 2 99 3 - 5.3-51.6 HG3 GLU 60 - QD1 LEU 96 far 2 93 3 - 4.0-12.7 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 8.1-17.4 HG2 GLU 85 - QD1 LEU 96 far 0 78 0 - 8.2-13.2 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 8.3-52.6 Violated in 1 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 2.0-4.6 4.8=100 QD ARG 103 - QD1 LEU 96 far 17 97 18 - 3.3-7.5 QD ARG 103 - QD1 LEU 396 far 10 97 10 - 4.2-27.9 HD3 PRO 97 - QD1 LEU 396 far 7 100 8 - 4.9-50.7 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 6.9-14.6 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 7.2-10.6 QD ARG 124 - QD1 LEU 396 far 0 96 0 - 7.6-21.5 QD ARG 46 - QD1 LEU 96 far 0 81 0 - 9.3-17.6 HD2 ARG 70 - QD1 LEU 96 far 0 100 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 12 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 61 63 98 100 1.6-4.8 2.1/3472=78, 3.2/3465=64...(27) HG12 ILE 100 - QD2 LEU 396 far 3 63 5 - 3.9-49.2 HB2 LEU 96 - QD2 LEU 396 far 2 100 3 - 5.3-50.7 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 5.6-41.7 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.2-12.0 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.9-11.1 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 7.0-15.5 QB ALA 117 - QD2 LEU 396 far 0 65 0 - 7.1-19.8 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.3-11.2 QG ARG 108 - QD2 LEU 396 far 0 81 0 - 8.8-32.8 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 9.6-23.6 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.2-3.1 3414=89, 1.8/1751=82...(25) QD ARG 103 - QD2 LEU 96 far 12 97 13 - 4.4-9.2 HD3 PRO 97 - QD2 LEU 396 far 7 100 8 - 3.3-50.7 QD ARG 103 - QD2 LEU 396 far 5 97 5 - 4.3-27.9 QD ARG 124 - QD2 LEU 96 far 2 96 3 - 4.6-14.5 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 6.7-10.1 QD ARG 124 - QD2 LEU 396 far 0 96 0 - 7.7-21.8 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 8.3-43.6 QD ARG 46 - QD2 LEU 96 far 0 81 0 - 9.1-17.5 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 8 assignments used, quality = 0.98: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.2-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 64 83 78 100 2.1-7.7 ~3472=60, 3468/2.1=56...(17) HB3 LEU 122 - HG LEU 396 far 5 96 5 - 5.7-71.7 HG12 ILE 100 - HG LEU 396 far 2 83 3 - 5.8-80.7 QG ARG 108 - HG LEU 96 far 0 60 0 - 7.4-20.4 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.5-15.4 HB2 LEU 96 - HG LEU 396 far 0 95 0 - 7.7-83.3 QG ARG 108 - HG LEU 396 far 0 60 0 - 9.0-60.7 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 3 out of 11 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 62 73 85 100 1.5-6.6 1609/2.1=71, 3465/2.1=68...(19) QD1 LEU 93 + HG LEU 96 OK 45 97 48 97 3.5-7.0 ~3318=62, ~3265=44...(11) QG1 VAL 88 - HG LEU 96 far 9 89 10 - 4.5-10.4 QG2 ILE 100 - HG LEU 396 far 6 73 8 - 4.0-50.2 QD1 LEU 118 - HG LEU 96 far 5 99 5 - 5.7-13.5 QD2 LEU 118 - HG LEU 96 far 2 98 3 - 5.7-13.7 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 6.1-45.8 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 7.7-45.0 QD1 LEU 93 - HG LEU 396 far 0 97 0 - 8.2-49.1 HB3 LEU 96 - HG LEU 396 far 0 100 0 - 8.9-81.7 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 1.7-4.5 3332/2.1=88, 3260/2.1=60...(16) HA2 GLY 94 + HG LEU 96 OK 25 100 30 84 4.5-8.6 ~1181=34, 461/1185=21...(9) HA3 GLY 94 - HG LEU 96 poor 17 65 33 81 4.4-8.8 ~1181=34, 461/1185=20...(9) HA LEU 62 - HG LEU 96 far 0 83 0 - 6.9-12.2 HD3 PRO 126 - HG LEU 396 far 0 60 0 - 9.2-67.4 HA LEU 93 - HG LEU 396 far 0 98 0 - 9.5-80.7 Violated in 5 structures by 0.05 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.7-3.2 3500=90, 3509/3.1=50...(36) HA GLN 101 - QD1 LEU 396 far 5 100 5 - 4.4-51.0 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 9 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.5-2.6 3261=76, 881/3318=53...(21) HA2 GLY 94 - QD1 LEU 96 far 17 100 18 - 4.3-6.7 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 5.4-8.9 HA LEU 84 - QD1 LEU 96 far 0 98 0 - 7.3-13.9 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 8.6-49.4 HA2 GLY 94 - QD1 LEU 396 far 0 100 0 - 8.7-46.1 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 9.2-17.5 HD3 PRO 126 - QD1 LEU 396 far 0 78 0 - 9.5-38.1 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 9.7-48.4 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 2.4-5.0 3337/1.8=91, 1183/3.3=71...(39) HB2 PRO 58 - HB3 LEU 96 far 12 71 18 - 3.2-10.7 QG GLU 99 - HB3 LEU 96 far 9 57 15 - 5.2-9.2 QG GLU 99 - HB3 LEU 396 far 7 57 13 - 4.0-56.0 HG2 GLN 101 - HB3 LEU 396 far 2 99 3 - 6.1-80.7 HG3 GLU 60 - HB3 LEU 96 far 2 93 3 - 6.3-15.1 HB2 PRO 58 - HB3 LEU 396 far 2 71 3 - 6.5-77.7 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 8.9-83.9 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.5-3.9 4.8=100 HD3 PRO 97 - HB3 LEU 396 far 2 100 3 - 6.1-79.6 HB2 PHE 50 - HB3 LEU 96 far 2 68 3 - 6.4-11.3 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 6.7-11.0 QD ARG 103 - HB3 LEU 396 far 0 97 0 - 7.4-52.4 QD ARG 124 - HB3 LEU 96 far 0 96 0 - 7.7-18.5 QD ARG 124 - HB3 LEU 396 far 0 96 0 - 7.7-44.7 QD ARG 46 - HB3 LEU 96 far 0 81 0 - 8.6-20.1 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 4 assignments used, quality = 0.96: HA GLN 101 + HB3 LEU 96 OK 96 98 98 100 2.0-6.0 3509/1.8=97, 3331/3.1=86...(33) HA GLN 101 - HB3 LEU 396 far 2 98 3 - 4.8-80.0 HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 8.1-17.3 HD3 PRO 109 - HB3 LEU 396 far 0 60 0 - 9.3-75.6 Violated in 6 structures by 0.11 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 11 assignments used, quality = 0.84: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 1.5-4.9 4.8=100 HA3 GLY 94 + HB3 LEU 96 OK 49 100 50 98 4.0-8.1 3340/1.8=41, ~1181=37...(13) HD3 PRO 58 - HB3 LEU 396 far 8 76 10 - 3.9-78.0 HA LEU 62 - HB3 LEU 96 far 5 97 5 - 5.5-11.9 HD3 PRO 58 - HB3 LEU 96 far 4 76 5 - 4.7-11.5 HA VAL 104 - HB3 LEU 96 far 2 100 3 - 5.7-10.3 HD2 PRO 97 - HB3 LEU 396 far 2 68 3 - 6.2-80.0 HA VAL 104 - HB3 LEU 396 far 0 100 0 - 7.9-76.1 HD3 PRO 112 - HB3 LEU 96 far 0 93 0 - 8.0-20.8 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 8.7-19.5 HA GLU 113 - HB3 LEU 396 far 0 99 0 - 9.4-78.9 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.5-4.6 434/3509=68, 3333/1.8=66...(38) QG GLU 99 - HB2 LEU 96 poor 16 57 28 - 5.6-8.8 HB2 PRO 58 - HB2 LEU 96 far 12 71 18 - 3.7-11.8 QG GLU 99 - HB2 LEU 396 far 3 57 5 - 4.8-57.4 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 6.7-79.2 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 6.7-15.3 HG2 GLN 101 - HB2 LEU 396 far 0 99 0 - 7.2-82.3 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 9.9-83.5 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 7 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 0.9-4.1 4.8=100 QD ARG 124 - HB2 LEU 96 far 2 100 3 - 6.2-18.8 QD ARG 103 - HB2 LEU 96 far 2 85 3 - 5.5-10.6 HD3 PRO 97 - HB2 LEU 396 far 0 97 0 - 6.5-81.2 QD ARG 124 - HB2 LEU 396 far 0 100 0 - 6.6-46.1 QD ARG 103 - HB2 LEU 396 far 0 85 0 - 6.7-53.8 QD ARG 46 - HB2 LEU 96 far 0 60 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 1.6-5.9 3509=97, 3331/3.1=80...(35) HA GLN 101 - HB2 LEU 396 far 2 98 3 - 5.9-81.5 HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 8.6-18.2 HD3 PRO 109 - HB2 LEU 396 far 0 60 0 - 9.6-77.1 Violated in 7 structures by 0.24 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.38: HA2 GLY 94 + HB2 LEU 96 OK 22 65 35 94 4.4-8.3 ~1181=34, ~3368=31...(12) HA3 GLY 94 + HB2 LEU 96 OK 21 100 23 95 5.3-8.4 3306/1206=34, ~1181=34...(12) HA VAL 104 - HB2 LEU 96 far 2 95 3 - 5.8-10.7 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 6.3-12.1 HA VAL 104 - HB2 LEU 396 far 0 95 0 - 7.0-77.6 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.0-18.0 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 9.5-20.3 Violated in 17 structures by 1.27 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 1.9-2.7 3.8=100 HD2 PRO 97 - HA LEU 396 far 4 85 5 - 4.2-81.0 HD3 PRO 58 - HA LEU 96 far 2 90 3 - 2.8-11.1 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.1-7.9 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 6.2-79.0 HA LEU 62 - HA LEU 96 far 0 87 0 - 6.6-12.0 HA VAL 104 - HA LEU 96 far 0 100 0 - 8.0-12.1 HA VAL 104 - HA LEU 396 far 0 100 0 - 9.3-77.0 HD2 PRO 126 - HA LEU 396 far 0 76 0 - 9.4-67.1 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 7 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.2-3.0 3.8=100 HD3 PRO 97 - HA LEU 396 far 2 97 3 - 5.7-80.6 QD ARG 124 - HA LEU 96 far 0 100 0 - 6.3-19.3 QD ARG 103 - HA LEU 96 far 0 85 0 - 6.8-12.2 QD ARG 124 - HA LEU 396 far 0 100 0 - 7.3-45.6 QD ARG 103 - HA LEU 396 far 0 85 0 - 8.0-53.2 QD ARG 46 - HA LEU 96 far 0 60 0 - 8.7-19.4 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 3 assignments used, quality = 0.82: QB TYR 52 + HA LEU 96 OK 82 87 100 94 1.7-4.6 8179/931=74, 3382/3.8=57...(5) QB TYR 52 - HA LEU 396 far 7 87 8 - 3.1-62.2 QB PRO 40 - HA LEU 96 far 0 57 0 - 8.9-21.8 Violated in 1 structures by 0.01 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 13 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.1-5.0 3408=100, 3411/931=49...(8) HG2 PRO 97 - HA LEU 396 far 13 100 13 - 3.6-78.6 HB VAL 119 - HA LEU 96 far 7 93 8 - 5.8-14.9 HB VAL 119 - HA LEU 396 far 5 93 5 - 4.6-75.8 QG GLU 125 - HA LEU 396 far 2 83 3 - 6.1-49.9 HG2 PRO 58 - HA LEU 96 far 2 76 3 - 2.5-11.9 QG GLU 54 - HA LEU 96 lone 1 83 33 3 3.8-11.5 1119/4.8=2 QG GLU 54 - HA LEU 396 lone 0 83 25 1 4.4-63.3 HB2 PRO 38 - HA LEU 96 far 0 89 0 - 6.3-31.8 HG2 PRO 58 - HA LEU 396 far 0 76 0 - 6.6-77.5 HB2 PRO 126 - HA LEU 396 far 0 63 0 - 8.7-64.1 QB GLN 107 - HA LEU 96 far 0 92 0 - 9.8-16.3 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.9-15.0 Violated in 9 structures by 0.04 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 3 out of 15 assignments used, quality = 0.92: HB3 PRO 97 + HA LEU 96 OK 59 63 100 94 4.8-5.7 2.3/3408=89, ~3377=14...(6) HG3 GLN 101 + HA LEU 96 OK 56 97 58 100 3.6-6.8 4092/3.8=56, 4090/3.0=48...(24) HB2 GLN 101 + HA LEU 96 OK 55 99 55 100 3.5-8.0 4062/3.8=55...(24) HB3 PRO 58 - HA LEU 96 poor 11 96 25 48 4.6-10.8 8178/931=18, 2141/3.8=12...(7) HB3 PRO 97 - HA LEU 396 far 3 63 5 - 3.9-79.4 HB2 GLN 101 - HA LEU 396 far 2 99 3 - 5.3-82.0 QG PRO 38 - HA LEU 96 far 2 89 3 - 5.9-28.9 HB3 PRO 38 - HA LEU 96 far 2 89 3 - 6.0-30.6 QB GLU 99 - HA LEU 396 far 0 89 0 - 6.3-55.4 HB2 GLU 125 - HA LEU 396 far 0 100 0 - 6.4-68.3 HB3 PRO 58 - HA LEU 396 far 0 96 0 - 6.8-79.4 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.9-9.0 HG3 GLN 101 - HA LEU 396 far 0 97 0 - 7.1-80.5 HB2 GLU 125 - HA LEU 96 far 0 100 0 - 9.2-21.5 QG PRO 126 - HA LEU 396 far 0 100 0 - 9.6-47.8 Violated in 8 structures by 0.06 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.7-4.5 240=100, 2.2/252=89...(26) QE TYR 52 - QD2 LEU 396 far 12 100 13 - 2.3-34.8 Violated in 2 structures by 0.02 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.1-4.3 1189=79, 1185/2.1=70...(20) QD PHE 92 + QD2 LEU 96 OK 83 95 88 100 2.5-5.6 148/2.1=55, 2.2/167=53...(25) HE22 GLN 59 - QD2 LEU 96 far 2 89 3 - 2.7-11.1 HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 5.9-47.5 H LEU 96 - QD2 LEU 396 far 0 100 0 - 6.9-48.4 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 7.3-32.5 Violated in 9 structures by 0.10 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - QD2 LEU 96 far 0 73 0 - 7.8-12.2 Violated in 20 structures by 6.29 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.8-4.5 167=100, 165/2.1=82...(25) QD PHE 50 - QD2 LEU 96 far 12 78 15 - 4.7-8.4 HD2 HIS 51 - QD2 LEU 396 far 2 98 3 - 5.7-46.0 QE PHE 92 - QD2 LEU 396 far 0 100 0 - 5.9-34.1 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 6.2-29.3 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 7.1-11.6 Violated in 4 structures by 0.02 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 12 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.6-6.0 1201/2.1=76, 1202=74...(33) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 3.3-6.0 1112=94, 1113/2.1=78...(10) H GLY 57 - QD2 LEU 96 poor 13 97 23 60 4.8-9.6 400/240=53, 4.8/8181=11 HE21 GLN 101 - QD2 LEU 396 far 7 99 8 - 4.1-49.8 HE21 GLN 59 - QD2 LEU 96 far 5 98 5 - 3.2-11.6 HE21 GLN 59 - QD2 LEU 396 far 5 98 5 - 5.5-46.9 H LEU 122 - QD2 LEU 396 far 4 87 5 - 5.1-42.3 H LEU 122 - QD2 LEU 96 far 2 87 3 - 5.8-13.0 H GLY 57 - QD2 LEU 396 far 0 97 0 - 6.4-52.2 H ALA 95 - QD2 LEU 396 far 0 95 0 - 8.1-46.6 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 8.2-13.1 H PHE 47 - QD2 LEU 96 far 0 76 0 - 9.5-15.7 Violated in 1 structures by 0.01 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.62: H VAL 119 + QD2 LEU 96 OK 62 99 63 100 4.6-10.8 1315=98, 3969/3949=96...(10) H VAL 119 - QD2 LEU 396 far 7 99 8 - 5.4-45.1 H GLN 91 - QD2 LEU 96 far 0 99 0 - 6.9-9.8 Violated in 19 structures by 1.85 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 1 out of 8 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 0.8-4.2 1140/2.1=92, 1141=91...(29) H ALA 116 - QD2 LEU 96 poor 19 92 25 81 5.9-11.7 964/167=56, 980/1753=34...(4) H GLN 59 - QD2 LEU 96 far 15 100 15 - 4.1-10.1 H GLN 101 - QD2 LEU 396 far 12 99 13 - 4.2-50.0 H GLN 59 - QD2 LEU 396 far 5 100 5 - 6.3-49.4 H LEU 89 - QD2 LEU 96 far 0 89 0 - 6.8-11.0 H ALA 116 - QD2 LEU 396 far 0 92 0 - 7.0-47.9 H GLY 127 - QD2 LEU 396 far 0 100 0 - 9.1-36.1 Violated in 1 structures by 0.02 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 1.9-4.3 148=86, 2.2/165=65...(29) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 2.5-4.3 1188=90, 1185/2.1=72...(21) HE22 GLN 59 - QD1 LEU 96 far 2 98 3 - 3.7-11.2 HE22 GLN 59 - QD1 LEU 396 far 2 98 3 - 5.0-47.4 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 5.2-10.1 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 5.8-44.4 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 6.5-33.2 H LEU 96 - QD1 LEU 396 far 0 96 0 - 8.4-49.2 H PHE 50 - QD1 LEU 96 far 0 63 0 - 8.5-11.6 Violated in 1 structures by 0.01 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 1.8-3.9 165=96, 2.2/148=82...(24) QE PHE 92 - QD1 LEU 396 far 2 97 3 - 4.8-34.2 QD PHE 50 - QD1 LEU 96 far 2 93 3 - 5.3-8.7 HD2 HIS 51 - QD1 LEU 396 far 0 100 0 - 7.6-46.7 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 7.7-12.4 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.3-30.1 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 10 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.5-4.8 1201=94, 1.7/1209=67...(32) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 3.5-5.6 1113=80, 445/1188=79...(13) HE21 GLN 59 - QD1 LEU 396 far 7 100 8 - 3.9-46.8 HE21 GLN 101 - QD1 LEU 396 far 5 100 5 - 4.1-50.6 HE21 GLN 59 - QD1 LEU 96 far 5 100 5 - 4.5-10.9 H LEU 122 - QD1 LEU 396 far 3 68 5 - 3.7-42.3 H GLY 57 - QD1 LEU 396 far 2 100 3 - 4.7-52.0 H GLY 57 - QD1 LEU 96 far 2 100 3 - 5.9-10.2 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.5-12.1 H ALA 95 - QD1 LEU 396 far 0 100 0 - 9.3-47.4 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 8 assignments used, quality = 0.83: H VAL 104 + QD1 LEU 96 OK 83 87 95 100 3.4-7.5 3.2/3591=92, 725=83...(14) H VAL 104 - QD1 LEU 396 far 11 87 13 - 4.4-47.9 H GLY 121 - QD1 LEU 396 far 4 87 5 - 4.4-42.9 H ALA 115 - QD1 LEU 96 far 2 100 3 - 6.0-14.4 H GLY 121 - QD1 LEU 96 far 2 87 3 - 5.8-13.2 H ALA 115 - QD1 LEU 396 far 0 100 0 - 7.4-47.8 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.3-20.4 H ARG 70 - QD1 LEU 96 far 0 93 0 - 9.7-15.8 Violated in 1 structures by 0.13 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 2.6-4.8 3.0/3332=93, 768=83...(18) H LEU 62 - QD1 LEU 96 far 2 100 3 - 6.4-8.7 H LEU 62 - QD1 LEU 396 far 0 100 0 - 7.7-50.6 H GLN 64 - QD1 LEU 96 far 0 100 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.8-4.1 1140=99, 2.9/3331=84...(31) H LEU 89 - QD1 LEU 96 poor 18 89 20 - 5.7-9.6 H ALA 116 - QD1 LEU 96 far 11 92 13 - 5.6-13.1 H GLN 59 - QD1 LEU 396 far 5 100 5 - 4.3-49.3 H GLN 101 - QD1 LEU 396 far 5 99 5 - 4.0-50.0 H GLN 59 - QD1 LEU 96 far 2 100 3 - 5.1-9.2 H ALA 116 - QD1 LEU 396 far 2 92 3 - 6.2-47.8 Violated in 1 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.86: H GLN 105 + QD1 LEU 96 OK 86 98 88 100 3.5-8.6 1220=97, 3.5/3591=89...(12) H GLN 105 - QD1 LEU 396 far 7 98 8 - 3.1-48.9 H GLU 60 - QD1 LEU 96 far 2 97 3 - 4.6-10.8 H GLU 60 - QD1 LEU 396 far 2 97 3 - 5.7-50.8 H GLY 39 - QD1 LEU 96 far 0 97 0 - 9.1-26.3 Violated in 5 structures by 0.31 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.99: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.7-4.6 1185=96, 1188/2.1=67...(14) QD PHE 92 + HG LEU 96 OK 74 100 75 99 2.2-6.6 148/2.1=68, 153/2.1=53...(15) HE22 GLN 59 - HG LEU 96 far 2 98 3 - 2.4-14.6 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.0-14.4 HE22 GLN 107 - HG LEU 396 far 0 76 0 - 8.1-74.9 H PHE 50 - HG LEU 96 far 0 63 0 - 8.1-13.8 HE22 GLN 59 - HG LEU 396 far 0 98 0 - 8.2-78.5 QD PHE 92 - HG LEU 396 far 0 100 0 - 9.3-61.1 Violated in 6 structures by 0.14 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 10 assignments used, quality = 0.99: HE21 GLN 101 + HG LEU 96 OK 94 99 95 100 1.8-6.7 1201/2.1=78, 1202/2.1=70...(26) H ALA 95 + HG LEU 96 OK 73 95 78 100 3.1-6.9 445/1185=84, 1113/2.1=80...(9) H LEU 122 - HG LEU 396 far 4 87 5 - 5.2-72.3 HE21 GLN 59 - HG LEU 96 far 2 98 3 - 3.0-14.9 H GLY 57 - HG LEU 396 far 2 97 3 - 5.9-84.2 H GLY 57 - HG LEU 96 far 2 97 3 - 6.1-12.2 HE21 GLN 59 - HG LEU 396 far 0 98 0 - 6.7-77.8 HE21 GLN 101 - HG LEU 396 far 0 99 0 - 7.1-82.2 H LEU 122 - HG LEU 96 far 0 87 0 - 7.8-16.1 H PHE 47 - HG LEU 96 far 0 76 0 - 9.9-18.9 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 5 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.1-3.6 3.3=100 QD PHE 92 + HB3 LEU 96 OK 78 95 83 100 2.2-6.4 148/3.1=65, 153/3.1=55...(22) HE22 GLN 59 - HB3 LEU 96 far 2 89 3 - 4.7-14.6 HE22 GLN 59 - HB3 LEU 396 far 0 89 0 - 7.2-75.7 QD PHE 92 - HB3 LEU 396 far 0 95 0 - 9.1-61.6 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 5 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-3.7 3.3=100 QD PHE 92 + HB2 LEU 96 OK 49 95 53 99 2.6-6.9 148/3.1=61, 153/3.1=51...(17) HE22 GLN 59 - HB2 LEU 96 far 2 89 3 - 5.3-15.9 HE22 GLN 59 - HB2 LEU 396 far 0 89 0 - 8.6-77.2 QD PHE 92 - HB2 LEU 396 far 0 95 0 - 8.6-60.2 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 9 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.7-5.5 1.7/1206=73...(31) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 3.8-6.2 445/3.3=92, 1113/3.1=75...(11) H GLY 57 - HB2 LEU 396 far 5 100 5 - 5.1-82.9 HE21 GLN 59 - HB2 LEU 96 far 2 100 3 - 5.4-14.4 HE21 GLN 101 - HB2 LEU 396 far 0 100 0 - 7.0-81.2 H LEU 122 - HB2 LEU 96 far 0 68 0 - 7.5-16.5 HE21 GLN 59 - HB2 LEU 396 far 0 100 0 - 7.5-76.5 H LEU 122 - HB2 LEU 396 far 0 68 0 - 7.6-71.1 H GLY 57 - HB2 LEU 96 far 0 100 0 - 8.1-12.4 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 7 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 1.5-5.5 2.9/3509=90, 1140/3.1=80...(20) H GLN 101 - HB2 LEU 396 far 2 98 3 - 6.1-80.4 H GLN 59 - HB2 LEU 96 far 2 90 3 - 6.5-13.0 H ALA 116 - HB2 LEU 96 far 0 100 0 - 7.2-15.8 H GLN 59 - HB2 LEU 396 far 0 90 0 - 7.4-79.5 H LEU 89 - HB2 LEU 96 far 0 100 0 - 7.9-13.2 H ALA 116 - HB2 LEU 396 far 0 100 0 - 8.6-77.7 Violated in 1 structures by 0.04 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.3-2.9 3.0=100 QD PHE 92 + HA LEU 96 OK 72 95 78 98 3.4-6.8 148/3.8=56, 153/931=52...(16) HE22 GLN 59 - HA LEU 96 far 2 89 3 - 3.9-14.4 QD PHE 92 - HA LEU 396 far 0 95 0 - 8.5-61.5 H LEU 96 - HA LEU 396 far 0 100 0 - 8.6-81.0 HE22 GLN 59 - HA LEU 396 far 0 89 0 - 8.7-76.8 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 7 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.0-6.5 3365/3.0=67, 1140/3.8=65...(14) H GLN 101 - HA LEU 396 far 2 89 3 - 6.3-79.8 H GLN 59 - HA LEU 96 far 2 73 3 - 4.7-11.8 H ALA 116 - HA LEU 96 far 0 99 0 - 8.5-16.2 H ALA 116 - HA LEU 396 far 0 99 0 - 8.9-77.2 H GLN 59 - HA LEU 396 far 0 73 0 - 8.9-79.0 H LEU 89 - HA LEU 96 far 0 99 0 - 9.5-13.2 Violated in 10 structures by 0.34 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.82: H GLY 94 + HA LEU 96 OK 82 100 83 99 6.1-7.3 1181/3.8=71...(9) H ARG 123 - HA LEU 396 far 0 73 0 - 7.4-70.5 H ALA 61 - HA LEU 96 far 0 98 0 - 7.6-10.7 H ARG 123 - HA LEU 96 far 0 73 0 - 8.1-18.2 H ALA 117 - HA LEU 396 far 0 83 0 - 8.4-74.7 Violated in 20 structures by 1.16 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.45: H LEU 93 + HA LEU 96 OK 45 71 65 98 5.8-7.9 3357/3.8=57, 4.4/3288=56...(9) H ALA 102 - HA LEU 96 far 8 65 13 - 6.7-9.2 H LEU 62 - HA LEU 96 far 5 97 5 - 6.8-10.8 H ALA 102 - HA LEU 396 far 3 65 5 - 5.8-78.2 H GLN 64 - HA LEU 96 far 0 83 0 - 8.8-13.9 H LEU 62 - HA LEU 396 far 0 97 0 - 10.0-82.5 Violated in 20 structures by 1.27 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 97 - HB2 PRO 397 far 0 100 0 - 6.6-81.2 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 97 - HB3 PRO 397 far 0 100 0 - 5.7-82.5 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 8 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 97 - HB3 PRO 397 far 7 100 8 - 3.3-81.7 QD ARG 124 - HB3 PRO 97 far 2 97 3 - 3.1-20.0 QD ARG 103 - HB3 PRO 397 far 0 95 0 - 5.8-56.8 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 6.6-49.3 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 7.7-11.8 HB2 PHE 50 - HB3 PRO 97 far 0 63 0 - 9.7-13.7 HB2 PHE 50 - HB3 PRO 397 far 0 63 0 - 9.7-71.6 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 11 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 100 100 100 100 1.5-4.5 2.1/3378=53, 1614=49...(39) HB3 LEU 96 + HD3 PRO 97 OK 87 90 98 99 1.5-3.9 3.1/3327=47, 4.8=44...(21) QD1 ILE 100 + HD3 PRO 97 OK 72 73 98 100 1.7-4.4 2728=60, 3.2/3378=43...(32) QD1 ILE 100 - HD3 PRO 397 poor 17 73 23 - 3.3-48.9 QG2 ILE 100 - HD3 PRO 397 poor 7 100 23 31 2.1-50.5 1614=5, 3385/2.3=3...(16) QG1 VAL 88 - HD3 PRO 97 far 0 100 0 - 5.9-11.7 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 6.1-79.6 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 6.4-14.0 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 6.9-16.0 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 7.9-46.1 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 9.1-45.3 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 6 assignments used, quality = 0.95: HG12 ILE 100 + HD2 PRO 97 OK 95 100 95 100 2.0-6.1 3481=57, ~2728=53...(31) HG12 ILE 100 - HD2 PRO 397 far 12 100 13 - 3.7-80.9 HB3 LEU 122 - HD2 PRO 397 far 0 98 0 - 7.1-71.8 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 8.5-16.4 QB ALA 63 - HD2 PRO 97 far 0 60 0 - 9.8-14.6 QG ARG 66 - HD2 PRO 97 far 0 95 0 - 9.8-15.9 Violated in 6 structures by 0.27 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 2.0-4.6 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 8 100 8 - 4.9-50.7 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 6 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.8-4.4 2.1/2728=75, 3375/1.8=75...(28) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 0.9-4.1 4.8=76, 3.1/3327=66...(18) HG12 ILE 100 - HD3 PRO 397 far 7 99 8 - 3.6-81.1 HB2 LEU 96 - HD3 PRO 397 far 0 65 0 - 6.5-81.2 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 7.5-15.3 HB3 LEU 122 - HD3 PRO 397 far 0 100 0 - 8.2-72.1 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 10 assignments used, quality = 0.95: HB ILE 100 + HD3 PRO 97 OK 95 100 95 100 1.2-5.7 3459=70, 3.2/2728=59...(29) HB ILE 100 - HD3 PRO 397 far 12 100 13 - 2.2-81.7 HB3 ARG 124 - HD3 PRO 97 far 2 87 3 - 4.2-17.5 HB3 GLU 53 - HD3 PRO 97 far 2 68 3 - 5.3-11.2 HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 6.0-18.2 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 6.1-10.5 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 6.2-81.4 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 6.8-74.3 HG2 ARG 103 - HD3 PRO 397 far 0 90 0 - 7.8-75.9 HG2 GLN 91 - HD3 PRO 97 far 0 81 0 - 9.4-13.6 Violated in 6 structures by 0.25 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 16 assignments used, quality = 0.94: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB3 PRO 58 + HD3 PRO 97 OK 24 97 33 74 4.0-11.9 2173/228=23, 245/241=21...(12) HB2 GLN 101 - HD3 PRO 97 poor 16 63 53 50 3.3-7.2 4062/4.8=21...(6) HG3 PRO 97 - HD3 PRO 397 far 9 92 10 - 3.7-81.0 HB2 GLN 101 - HD3 PRO 397 far 3 63 5 - 3.5-80.8 QB GLN 105 - HD3 PRO 397 far 2 97 3 - 4.9-61.7 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 6.9-14.1 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 7.0-81.6 HB3 PRO 38 - HD3 PRO 97 far 0 100 0 - 7.0-32.5 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 7.1-79.8 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.1-7.7 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 7.5-18.9 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 7.7-17.7 HB2 GLU 125 - HD3 PRO 397 far 0 68 0 - 7.9-70.5 HB2 PRO 112 - HD3 PRO 97 far 0 95 0 - 8.0-18.9 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 14 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HD3 PRO 97 poor 17 87 20 - 3.5-11.1 QG GLU 54 - HD3 PRO 397 poor 17 87 20 - 4.1-63.9 HB VAL 119 - HD3 PRO 97 poor 15 96 28 58 3.8-16.1 8117/2728=18, 231/228=15...(10) HB VAL 119 - HD3 PRO 397 far 5 96 5 - 3.9-78.0 HG2 PRO 97 - HD3 PRO 397 lone 4 100 23 16 2.0-80.8 3411/3327=7, 3429/228=3...(5) HG2 PRO 58 - HD3 PRO 97 far 2 81 3 - 2.1-12.7 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 6.0-79.7 HB2 PRO 38 - HD3 PRO 97 far 0 92 0 - 7.3-33.7 QG GLU 125 - HD3 PRO 397 far 0 78 0 - 7.8-51.9 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 8.9-16.8 QB GLN 107 - HD3 PRO 97 far 0 89 0 - 9.0-15.9 HB2 PRO 126 - HD3 PRO 397 far 0 57 0 - 9.6-66.3 QB GLN 107 - HD3 PRO 397 far 0 89 0 - 9.6-56.5 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 3 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.0-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 15 99 15 - 3.9-80.5 HB3 PHE 50 - HD3 PRO 97 far 0 71 0 - 6.9-13.6 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 2.6-5.1 2.1/241=96, 8179/3327=68...(12) QB TYR 52 - HD3 PRO 397 far 7 89 8 - 4.2-59.9 Violated in 2 structures by 0.07 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.2-3.0 3.8=100 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 5.7-80.6 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 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 97 - HD2 PRO 397 far 0 100 0 - 5.3-82.9 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 2 out of 11 assignments used, quality = 0.98: QG2 ILE 100 + HG2 PRO 97 OK 95 100 95 100 1.6-5.0 3.0/2726=38, 1614/2.3=36...(34) QD1 ILE 100 + HG2 PRO 97 OK 70 73 95 100 1.8-4.2 2726=49, 2728/2.3=41...(30) HB3 LEU 96 - HG2 PRO 97 far 14 90 15 - 4.1-6.6 QD1 ILE 100 - HG2 PRO 397 poor 11 73 28 52 1.8-50.6 8114/231=17, 8115/243=17...(14) QG2 ILE 100 - HG2 PRO 397 poor 9 100 25 36 1.9-51.2 3465/3411=6, ~3458=3...(18) HB3 LEU 96 - HG2 PRO 397 far 7 90 8 - 4.4-77.6 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 6.0-13.9 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 7.1-15.5 QG1 VAL 88 - HG2 PRO 97 far 0 100 0 - 7.5-13.4 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 8.3-47.9 QD2 LEU 118 - HG2 PRO 397 far 0 97 0 - 10.0-47.1 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 2 out of 6 assignments used, quality = 0.98: HG12 ILE 100 + HG2 PRO 97 OK 97 99 98 100 1.6-5.5 3375/2.3=60, 2.1/2726=56...(28) HB2 LEU 96 + HG2 PRO 97 OK 42 65 65 99 3.5-6.6 3.0/3408=64, 3.1/1748=39...(15) HG12 ILE 100 - HG2 PRO 397 poor 10 99 25 38 2.3-83.0 3469/3411=6, ~2727=5...(14) HB2 LEU 96 - HG2 PRO 397 far 3 65 5 - 4.9-79.1 HB3 LEU 122 - HG2 PRO 397 far 0 100 0 - 6.7-74.1 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 7.3-15.4 Violated in 4 structures by 0.14 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 13 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 97 - HG2 PRO 397 far 15 98 15 - 2.5-83.0 HB3 PRO 58 - HG2 PRO 97 far 2 90 3 - 3.9-12.4 HG3 PRO 98 - HG2 PRO 397 far 0 97 0 - 4.6-81.9 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 5.6-6.9 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 6.3-81.1 QB GLN 105 - HG2 PRO 397 far 0 100 0 - 6.3-60.9 HB3 PRO 38 - HG2 PRO 97 far 0 97 0 - 7.4-33.8 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 8.5-62.4 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 8.9-15.1 HG2 PRO 109 - HG2 PRO 97 far 0 92 0 - 8.9-17.0 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.0-12.3 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 13 100 13 - 4.3-82.6 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 97 - HG2 PRO 397 poor 20 100 20 - 2.0-80.8 QD ARG 124 - HG2 PRO 97 far 2 97 3 - 3.6-18.1 QD ARG 103 - HG2 PRO 397 far 0 95 0 - 5.4-57.0 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 6.7-10.8 QD ARG 124 - HG2 PRO 397 far 0 97 0 - 8.2-49.4 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 13 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 poor 20 87 23 - 1.8-12.2 HG2 PRO 97 - HB2 PRO 397 far 10 100 10 - 4.3-82.6 QG GLU 54 - HB2 PRO 397 far 4 87 5 - 2.4-61.9 HB VAL 119 - HB2 PRO 97 far 2 96 3 - 4.2-18.9 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 4.9-82.7 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 5.7-81.0 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 5.9-15.5 QG GLU 125 - HB2 PRO 397 far 0 78 0 - 6.8-54.6 HB2 PRO 38 - HB2 PRO 97 far 0 92 0 - 6.9-35.6 HB2 PRO 126 - HB2 PRO 397 far 0 57 0 - 8.5-69.4 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 9.3-18.6 QB GLN 107 - HB2 PRO 397 far 0 89 0 - 9.5-59.0 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 2 out of 13 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 OK 35 98 90 40 2.7-5.0 4.0/3416=13, ~1190=11...(9) QB GLU 54 - HB2 PRO 97 poor 17 85 20 - 2.6-10.9 QB GLU 99 - HB2 PRO 397 far 5 98 5 - 1.7-60.0 QB GLU 54 - HB2 PRO 397 far 4 85 5 - 1.8-63.9 QG PRO 38 - HB2 PRO 97 far 0 98 0 - 4.6-32.0 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.6-8.3 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.9-7.9 HG3 GLN 101 - HB2 PRO 397 far 0 90 0 - 5.0-81.1 HB3 PRO 97 - HB2 PRO 397 far 0 100 0 - 5.7-82.5 HB2 GLN 101 - HB2 PRO 397 far 0 83 0 - 5.9-78.6 HB2 GLU 125 - HB2 PRO 397 far 0 78 0 - 6.0-73.6 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 2 out of 13 assignments used, quality = 0.99: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-3.0 2.3=100 HG3 PRO 98 + HB2 PRO 97 OK 50 97 88 59 3.4-4.8 3401=22, 2.3/3398=20...(8) HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 4.6-82.8 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 4.6-82.8 HB3 PRO 38 - HB2 PRO 97 far 0 97 0 - 6.3-34.7 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 6.5-14.7 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 6.6-80.8 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 7.3-62.1 QB GLN 105 - HB2 PRO 397 far 0 100 0 - 8.2-60.7 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 8.6-13.0 QG PRO 126 - HB2 PRO 397 far 0 76 0 - 9.8-52.5 QB GLN 59 - HB2 PRO 97 far 0 85 0 - 9.8-17.0 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.9-19.1 Violated in 1 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.78: HB ILE 100 + HB2 PRO 97 OK 78 87 90 100 3.3-5.7 2.9/3395=44, 3.2/2727=43...(29) HB ILE 100 - HB2 PRO 397 poor 8 87 25 38 2.2-81.8 3.2/2727=7, 2.9/3395=6...(16) HG2 ARG 123 - HB2 PRO 97 far 7 71 10 - 4.2-20.2 HG2 ARG 123 - HB2 PRO 397 far 4 71 5 - 3.9-77.3 HB3 ARG 124 - HB2 PRO 97 far 2 100 3 - 5.4-19.1 HB3 GLU 53 - HB2 PRO 397 far 0 99 0 - 5.7-79.0 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 6.1-13.8 HB3 ARG 124 - HB2 PRO 397 far 0 100 0 - 7.7-71.0 Violated in 16 structures by 0.86 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 - HB2 PRO 97 far 0 93 0 - 6.8-8.8 QB ALA 95 - HB2 PRO 397 far 0 93 0 - 7.4-45.0 QG ARG 46 - HB2 PRO 97 far 0 81 0 - 9.9-21.7 Violated in 20 structures by 3.58 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.85: HG13 ILE 100 + HB2 PRO 97 OK 85 100 85 100 3.2-7.6 2.9/3393=70, 2.1/2727=68...(27) HG13 ILE 100 - HB2 PRO 397 poor 12 100 28 44 3.8-82.9 2.1/2727=10, 2.9/3458=8...(15) Violated in 16 structures by 0.75 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 2 out of 11 assignments used, quality = 0.98: QD1 ILE 100 + HB2 PRO 97 OK 90 100 90 100 1.8-5.7 2727=68, 2728/3.0=61...(28) QG2 ILE 100 + HB2 PRO 97 OK 78 89 88 100 2.2-5.9 2.1/3393=66, 3.0/2727=47...(30) QD1 LEU 122 - HB2 PRO 397 poor 19 93 20 - 2.4-48.4 QD2 LEU 122 - HB2 PRO 97 far 16 92 18 - 4.3-14.7 QD2 LEU 122 - HB2 PRO 397 far 11 92 13 - 3.3-46.8 QG2 ILE 100 - HB2 PRO 397 poor 11 89 30 41 1.6-51.0 2.1/3393=7, 3.0/2727=7...(16) QD1 ILE 100 - HB2 PRO 397 poor 11 100 28 39 1.8-51.4 2727=10, 2.1/3395=7...(11) QD1 LEU 122 - HB2 PRO 97 poor 5 93 25 20 3.8-13.5 3994/3416=13, 431/3393=5 QQG VAL 104 - HB2 PRO 397 far 0 97 0 - 5.8-33.5 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.5-8.8 QG1 VAL 88 - HB2 PRO 97 far 0 73 0 - 9.3-14.8 Violated in 2 structures by 0.04 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 97 - HB2 PRO 397 far 10 100 10 - 3.9-80.5 QD ARG 124 - HB2 PRO 97 far 2 97 3 - 3.5-19.1 QD ARG 103 - HB2 PRO 397 far 2 95 3 - 4.7-57.8 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.1-10.8 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 6.6-50.2 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 13 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 85 90 100 95 1.9-3.8 3.8=82, 3399/1.8=31...(8) HA GLU 54 - HB2 PRO 97 poor 19 96 20 - 3.4-12.0 HA GLU 54 - HB2 PRO 397 far 10 96 10 - 3.3-82.6 HD3 PRO 58 - HB2 PRO 397 far 2 100 3 - 3.8-83.6 HD2 PRO 97 - HB2 PRO 397 far 2 100 3 - 4.5-80.3 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 5.5-83.6 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 6.0-14.8 HA VAL 104 - HB2 PRO 397 far 0 78 0 - 7.8-82.1 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 8.7-22.7 HA VAL 104 - HB2 PRO 97 far 0 78 0 - 9.0-12.1 HD2 PRO 40 - HB2 PRO 97 far 0 68 0 - 9.5-32.0 HD2 PRO 126 - HB2 PRO 397 far 0 100 0 - 9.5-72.4 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 11 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 88 90 100 97 1.9-4.0 3.8=90, 3398/1.8=35...(8) HA GLU 54 - HB3 PRO 397 far 14 96 15 - 1.9-83.7 HA GLU 54 - HB3 PRO 97 poor 11 96 35 31 2.6-11.7 2183/232=16, 101/2.3=7...(7) HD2 PRO 97 - HB3 PRO 397 far 5 100 5 - 3.5-81.4 HD3 PRO 58 - HB3 PRO 397 far 2 100 3 - 4.0-83.2 HD3 PRO 58 - HB3 PRO 97 far 2 100 3 - 4.5-14.3 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 5.4-83.1 HA VAL 104 - HB3 PRO 397 far 0 78 0 - 6.6-81.1 HD2 PRO 40 - HB3 PRO 97 far 0 68 0 - 8.2-31.1 QA GLY 128 - HB3 PRO 397 far 0 85 0 - 8.7-47.5 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 97 - HB3 PRO 397 far 0 100 0 - 7.0-82.3 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 5 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 97 + HG3 PRO 98 OK 75 99 98 78 3.4-4.8 3392=33, 3398/2.3=30...(8) HB2 PRO 97 - HG3 PRO 397 far 10 100 10 - 4.6-82.8 HB2 PRO 97 - HG3 PRO 398 far 5 99 5 - 4.6-82.8 HB2 CYS 69 - HG2 PRO 109 far 0 83 0 - 9.9-31.5 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 17 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 97 - HG3 PRO 397 far 10 100 10 - 3.7-81.0 QD ARG 103 - HG3 PRO 398 far 5 97 5 - 4.9-59.3 QD ARG 103 - HG3 PRO 397 far 2 99 3 - 5.2-57.2 QD ARG 124 - HG3 PRO 97 far 2 89 3 - 2.2-17.8 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 5.5-51.8 QD ARG 103 - HG2 PRO 409 far 0 98 0 - 5.8-53.7 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 6.1-9.9 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 6.2-11.4 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 6.7-21.3 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 7.1-79.8 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.1-7.7 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 7.2-13.0 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 7.7-17.7 QD ARG 124 - HG3 PRO 397 far 0 89 0 - 7.7-49.6 QD ARG 124 - HG2 PRO 409 far 0 87 0 - 8.2-45.7 HD2 ARG 70 - HG2 PRO 109 far 0 96 0 - 8.4-37.2 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 95 98 100 96 4.3-4.7 4.6=80, 4.5/1082=53...(5) HA PRO 97 - HG3 PRO 398 far 2 98 3 - 5.4-80.5 HA PRO 97 - HG3 PRO 397 far 0 100 0 - 6.5-81.6 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 4 out of 43 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 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 97 OK 39 90 70 62 4.1-5.6 3398/2.3=26, 3399/2.3=24...(6) HA2 GLY 110 + HG2 PRO 109 OK 24 99 30 79 4.6-6.8 3711/3.8=31, 3714/2.3=22...(7) HA GLU 54 - HG3 PRO 97 far 17 96 18 - 3.5-11.1 HD2 PRO 97 - HG3 PRO 397 far 7 100 8 - 3.8-80.8 HA VAL 104 - HG2 PRO 109 far 6 76 8 - 3.9-8.6 HA GLU 54 - HG3 PRO 398 far 5 93 5 - 4.6-81.7 HD3 PRO 58 - HG3 PRO 97 far 2 100 3 - 4.1-12.6 HD3 PRO 58 - HG3 PRO 397 far 2 100 3 - 4.3-83.5 HD3 PRO 58 - HG3 PRO 398 far 2 98 3 - 4.2-82.8 HA GLU 54 - HG3 PRO 397 far 2 96 3 - 2.7-83.0 HD3 PRO 98 - HG3 PRO 398 far 2 87 3 - 4.1-82.9 HD3 PRO 58 - HG2 PRO 109 far 0 99 0 - 4.9-20.6 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 5.4-72.0 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 5.6-8.7 HD3 PRO 98 - HG3 PRO 397 far 0 90 0 - 6.0-83.4 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 6.2-15.4 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 6.2-79.6 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 6.6-9.1 HA VAL 104 - HG2 PRO 409 far 0 76 0 - 6.7-77.7 HA GLU 113 - HG2 PRO 409 far 0 79 0 - 7.0-75.5 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 7.1-22.9 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.2-7.7 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 7.3-81.5 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 7.5-11.6 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 7.5-32.4 HA ARG 66 - HG2 PRO 109 far 0 83 0 - 7.8-31.8 HA GLU 81 - HG2 PRO 409 far 0 92 0 - 7.9-69.0 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 8.1-74.2 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 8.5-24.7 HD2 PRO 97 - HG2 PRO 109 far 0 99 0 - 8.8-18.2 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 9.0-18.6 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 9.0-21.3 HA LYS 80 - HG2 PRO 109 far 0 58 0 - 9.2-35.0 HD3 PRO 58 - HG3 PRO 98 far 0 98 0 - 9.4-18.6 HA VAL 104 - HG3 PRO 397 far 0 78 0 - 9.5-81.5 HD3 PRO 112 - HG2 PRO 409 far 0 93 0 - 9.5-69.7 HA VAL 104 - HG3 PRO 98 far 0 75 0 - 9.7-13.6 HD2 PRO 40 - HG3 PRO 98 far 0 65 0 - 9.7-33.9 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 9.8-49.9 HD3 PRO 58 - HG2 PRO 409 far 0 99 0 - 9.9-79.1 QA GLY 128 - HG3 PRO 397 far 0 85 0 - 9.9-47.6 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 35 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 97 100 98 99 1.4-4.2 3385/1.8=31, 1614/2.3=29...(32) QD2 LEU 118 + HG2 PRO 109 OK 74 95 80 98 1.5-6.2 3689/2.3=42, 3939/2.3=36...(19) QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 1.5-3.7 2728/2.3=35, 2726/1.8=33...(28) QD1 LEU 118 + HG2 PRO 109 OK 54 61 93 97 1.9-4.7 3940/2.3=32, 3689/2.3=26...(19) QD1 ILE 100 - HG3 PRO 397 poor 18 73 25 - 2.3-50.7 HB3 LEU 96 - HG3 PRO 97 poor 18 90 20 - 3.3-6.5 QG2 ILE 100 - HG3 PRO 398 far 10 98 10 - 2.4-50.4 QD1 ILE 100 - HG3 PRO 398 far 7 70 10 - 3.1-52.8 QG2 ILE 100 - HG3 PRO 397 poor 6 100 23 27 2.2-51.3 3385/1.8=3, 3465/3410=3...(14) QG2 ILE 100 - HG2 PRO 109 far 5 99 5 - 4.6-13.0 QD2 LEU 118 - HG2 PRO 409 far 5 95 5 - 3.5-43.9 QG1 VAL 77 - HG2 PRO 109 far 2 99 3 - 4.1-35.6 QD1 ILE 100 - HG3 PRO 98 far 2 70 3 - 4.7-8.2 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 5.0-22.9 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 5.2-8.2 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 5.5-77.8 QD1 LEU 118 - HG2 PRO 409 far 0 61 0 - 5.7-44.7 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 5.7-14.4 QG2 VAL 77 - HG2 PRO 109 far 0 85 0 - 6.3-35.4 QD1 LEU 118 - HG3 PRO 398 far 0 60 0 - 6.9-49.8 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 6.9-14.0 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 6.9-16.3 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 7.0-16.3 QG2 ILE 100 - HG2 PRO 409 far 0 99 0 - 7.1-48.1 QG1 VAL 88 - HG2 PRO 409 far 0 99 0 - 7.3-42.4 QG1 VAL 88 - HG3 PRO 97 far 0 100 0 - 7.5-13.7 HB3 LEU 96 - HG2 PRO 409 far 0 89 0 - 7.7-73.6 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 7.9-9.9 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 8.0-28.5 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 8.2-76.7 QD1 LEU 118 - HG3 PRO 98 far 0 60 0 - 8.7-19.1 QD2 LEU 118 - HG3 PRO 98 far 0 94 0 - 8.9-18.2 QD2 LEU 118 - HG3 PRO 398 far 0 94 0 - 9.4-49.0 QD1 ILE 100 - HG2 PRO 409 far 0 71 0 - 9.5-47.2 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 9.6-48.0 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 13 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 poor 16 76 33 63 4.4-6.0 3398/2.3=23, 3399/2.3=22...(9) HD3 PRO 58 - HG2 PRO 97 far 12 100 13 - 4.1-12.6 HA GLU 54 - HG2 PRO 97 poor 11 85 30 45 2.0-10.3 2184/243=19, 2183/231=17...(8) HD2 PRO 97 - HG2 PRO 397 far 10 99 10 - 2.1-80.6 HA GLU 54 - HG2 PRO 397 far 8 85 10 - 3.2-82.8 HD3 PRO 58 - HG2 PRO 397 far 2 100 3 - 3.4-83.4 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 5.0-83.2 HA3 GLY 94 - HG2 PRO 397 far 0 73 0 - 7.6-74.0 HA VAL 104 - HG2 PRO 397 far 0 92 0 - 8.2-81.3 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 8.4-11.9 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 9.4-11.4 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 9.7-21.2 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 5 assignments used, quality = 0.82: HA LEU 96 + HG2 PRO 97 OK 82 100 100 82 4.1-5.0 3344=48, 931/1748=32...(8) HD2 PRO 58 - HG2 PRO 97 far 12 68 18 - 4.0-11.1 HA LEU 96 - HG2 PRO 397 far 5 100 5 - 3.6-78.6 HD2 PRO 58 - HG2 PRO 397 far 2 68 3 - 4.5-82.7 HA2 GLY 39 - HG2 PRO 97 far 0 100 0 - 9.8-32.3 Violated in 20 structures by 0.91 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 - HG2 PRO 397 far 2 100 3 - 5.1-81.4 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 6 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 1.8-5.1 1751/2.3=96, 3327/2.3=93...(14) QD2 LEU 96 - HG3 PRO 397 poor 15 99 28 54 4.3-49.1 8183/245=43, 3411/1.8=16 QD2 LEU 96 - HG2 PRO 109 far 15 98 15 - 5.6-14.0 QD2 LEU 96 - HG3 PRO 98 poor 8 97 40 21 5.3-9.1 284/3418=14, 8181/2.3=5, 8178=3 QD2 LEU 96 - HG3 PRO 398 far 2 97 3 - 6.2-48.1 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 6.6-45.8 Violated in 1 structures by 0.00 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 1.8-5.1 1751/2.3=93, 3327/2.3=89...(20) QD2 LEU 96 + HG2 PRO 397 OK 23 99 28 83 2.9-49.0 8183/243=60, 8182/231=37...(10) Violated in 0 structures by 0.00 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 15 assignments used, quality = 0.99: QD1 ILE 100 + HD2 PRO 97 OK 86 90 95 100 2.0-5.0 2728/1.8=60, 2731=54...(32) QG2 ILE 100 + HD2 PRO 97 OK 85 100 85 100 1.7-5.8 3465/1751=48...(40) HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 99 1.5-4.9 3.1/1751=50, 4.8=46...(21) QD1 ILE 100 - HD2 PRO 397 poor 12 90 28 47 3.0-48.7 8114/49=17, 8115/40=15...(12) QG2 ILE 100 - HD2 PRO 397 poor 7 100 23 31 1.8-50.3 1614/1.8=4, 3385/2.3=3...(15) QD1 LEU 122 - HD2 PRO 397 far 3 65 5 - 3.8-45.7 QD1 LEU 122 - HD2 PRO 97 far 3 65 5 - 5.0-11.7 QQG VAL 104 - HD2 PRO 97 far 2 73 3 - 4.2-8.3 QD2 LEU 122 - HD2 PRO 397 far 2 63 3 - 4.9-44.1 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.6-13.6 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 5.9-35.0 HB3 LEU 96 - HD2 PRO 397 far 0 73 0 - 6.2-80.0 QG1 VAL 88 - HD2 PRO 97 far 0 97 0 - 6.4-11.8 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 7.2-14.7 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 10.0-45.2 Violated in 4 structures by 0.01 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 1.4-3.4 1751=93, 3327/1.8=80...(25) QD2 LEU 96 - HD2 PRO 397 far 15 99 15 - 4.0-51.0 Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.2-3.1 3327=100, 1751/1.8=86...(25) QD2 LEU 96 - HD3 PRO 397 far 10 100 10 - 3.3-50.7 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 2 assignments used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.5-5.3 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 10 96 10 - 6.1-51.0 Violated in 1 structures by 0.01 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 2.6-4.1 3419/2.3=63, 4.0/3393=61...(13) H ILE 100 - HB2 PRO 397 poor 9 98 28 32 4.4-83.1 233/3395=8, 4.0/3458=8...(8) H ARG 103 - HB2 PRO 97 far 0 93 0 - 6.9-9.0 H ARG 103 - HB2 PRO 397 far 0 93 0 - 7.2-81.6 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: H GLU 125 - HB2 PRO 397 far 2 100 3 - 5.7-71.4 H GLU 125 - HB2 PRO 97 far 0 100 0 - 9.2-19.4 Violated in 20 structures by 7.34 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 2 out of 12 assignments used, quality = 0.98: H ILE 100 + HG3 PRO 97 OK 95 100 100 95 1.6-4.3 3416/2.3=54, 3419/1.8=53...(9) H ILE 100 + HG3 PRO 98 OK 68 98 98 71 4.4-5.8 3435/1082=33...(5) H ARG 103 - HG3 PRO 97 far 5 99 5 - 5.5-8.7 H ILE 100 - HG3 PRO 397 lone 4 100 30 14 4.2-82.3 3416/2.3=5, 3419/1.8=5...(4) H ILE 100 - HG3 PRO 398 far 2 98 3 - 5.7-82.9 H ARG 103 - HG3 PRO 398 far 0 96 0 - 6.4-83.0 H ARG 103 - HG3 PRO 397 far 0 99 0 - 6.6-81.0 H ARG 103 - HG3 PRO 98 far 0 96 0 - 6.9-9.9 H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.1-12.6 H ARG 103 - HG2 PRO 409 far 0 97 0 - 8.7-77.0 QE PHE 47 - HG2 PRO 109 far 0 99 0 - 8.9-25.5 H ILE 100 - HG2 PRO 109 far 0 99 0 - 9.5-16.3 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 4 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.1-4.5 3416/2.3=73, 3418/1.8=53...(11) H ILE 100 - HG2 PRO 397 poor 9 98 33 27 4.0-82.2 3416/2.3=7, 284/3411=6...(7) H ARG 103 - HG2 PRO 97 far 7 93 8 - 5.5-8.6 H ARG 103 - HG2 PRO 397 far 5 93 5 - 5.3-80.8 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 2.1-5.1 2.2/241=98, 228=91...(23) QE TYR 52 - HD3 PRO 397 poor 19 96 20 - 3.1-63.6 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 1.8-3.9 241=91, 2.2/228=81...(18) QD TYR 52 - HD3 PRO 397 far 16 92 18 - 4.4-61.6 Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 3 out of 11 assignments used, quality = 0.96: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.3-4.8 4.8=100 QD PHE 92 + HD3 PRO 97 OK 60 100 60 100 3.5-7.9 153/3327=63, 148/4.8=62...(13) HZ PHE 92 + HD3 PRO 97 OK 48 78 63 99 3.5-9.5 3431/2.3=78, 2.2/155=57...(9) HE22 GLN 59 - HD3 PRO 97 far 3 100 3 - 5.4-15.2 HZ PHE 92 - HD3 PRO 397 far 2 78 3 - 5.7-81.7 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 7.6-59.2 H LEU 96 - HD3 PRO 397 far 0 81 0 - 8.3-78.4 HE22 GLN 59 - HD3 PRO 397 far 0 100 0 - 8.7-79.0 HE22 GLN 107 - HD3 PRO 397 far 0 93 0 - 8.9-75.2 H PHE 50 - HD3 PRO 97 far 0 85 0 - 9.3-13.8 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.4-14.4 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 1.6-5.4 228/1.8=79, 2.2/3426=75...(27) QE TYR 52 - HD2 PRO 397 poor 10 87 28 44 1.9-63.4 8329/4.8=40, 3429/2.3=3 Violated in 2 structures by 0.03 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 1.4-4.3 241/1.8=79, 3432/2.3=68...(26) QD TYR 52 - HD2 PRO 397 far 14 81 18 - 2.8-62.0 Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 2 out of 7 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.6-5.1 4.8=100 QD PHE 92 + HD2 PRO 97 OK 51 98 53 100 3.8-8.4 ~155=67, 148/4.8=63...(16) HE22 GLN 59 - HD2 PRO 97 far 2 95 3 - 5.0-15.2 H LEU 96 - HD2 PRO 397 far 0 99 0 - 6.8-78.8 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 8.1-59.5 HE22 GLN 59 - HD2 PRO 397 far 0 95 0 - 8.1-78.9 HE22 GLN 107 - HD2 PRO 97 far 0 65 0 - 9.9-16.1 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 11 assignments used, quality = 0.87: HE21 GLN 101 + HD2 PRO 97 OK 87 99 93 95 4.2-7.8 1202/3413=52...(9) H GLY 57 - HD2 PRO 97 far 12 96 13 - 6.0-10.6 HE21 GLN 101 - HD2 PRO 397 far 2 99 3 - 5.2-80.5 HE21 GLN 59 - HD2 PRO 97 far 2 97 3 - 5.0-14.0 H GLY 57 - HD2 PRO 397 far 2 96 3 - 5.3-84.5 H ALA 95 - HD2 PRO 97 far 2 93 3 - 6.5-7.7 H LEU 122 - HD2 PRO 97 far 0 89 0 - 7.6-17.9 H LEU 122 - HD2 PRO 397 far 0 89 0 - 8.2-72.5 H ALA 95 - HD2 PRO 397 far 0 93 0 - 8.3-76.6 HE21 GLN 59 - HD2 PRO 397 far 0 97 0 - 8.4-78.1 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 8.9-14.9 Violated in 18 structures by 0.47 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 2.0-5.1 228/2.3=88, 2.2/243=82...(22) QE TYR 52 - HG2 PRO 397 poor 11 99 28 38 1.5-61.7 8329/1748=20...(7) Violated in 3 structures by 0.13 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HG2 PRO 97 far 0 76 0 - 9.9-16.8 Violated in 20 structures by 8.48 A. Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 1 out of 10 assignments used, quality = 0.21: HZ PHE 92 + HG2 PRO 97 OK 21 63 40 85 3.9-11.7 ~155=54, 183/1748=26...(8) QD PHE 92 - HG2 PRO 97 far 15 100 15 - 5.4-10.0 HZ PHE 92 - HG2 PRO 397 far 2 63 3 - 6.3-80.0 H LEU 96 - HG2 PRO 97 far 0 92 0 - 6.4-7.1 H LEU 96 - HG2 PRO 397 far 0 92 0 - 6.4-76.4 HE22 GLN 59 - HG2 PRO 97 far 0 99 0 - 7.1-16.0 QD PHE 92 - HG2 PRO 397 far 0 100 0 - 8.0-57.4 HE22 GLN 59 - HG2 PRO 397 far 0 99 0 - 8.6-81.2 HE22 GLN 107 - HG2 PRO 397 far 0 83 0 - 8.7-77.3 HE22 GLN 107 - HG2 PRO 97 far 0 83 0 - 9.6-15.2 Violated in 17 structures by 2.51 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 97 OK 85 85 100 100 3.9-5.5 241/2.3=81, 3426/2.3=80...(16) QD TYR 52 - HG3 PRO 397 poor 19 85 23 - 3.5-59.9 QD TYR 52 - HG3 PRO 398 far 4 81 5 - 5.9-58.8 QD TYR 52 - HG2 PRO 109 far 2 83 3 - 6.4-17.5 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 7.6-10.6 QD TYR 52 - HG2 PRO 409 far 0 83 0 - 9.5-56.3 Violated in 3 structures by 0.14 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.44: HA GLN 101 + HA PRO 98 OK 44 89 50 99 4.3-6.9 2.9/3438=74, 3.6/3437=55...(8) HA GLN 101 - HA PRO 398 far 0 89 0 - 7.0-81.3 Violated in 19 structures by 1.29 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 HA PRO 97 - HA PRO 398 far 2 99 3 - 5.3-82.6 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 5 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 98 99 100 100 3.7-4.9 224/3.5=76, 4.5/3438=58...(12) H ARG 103 + HA PRO 98 OK 57 95 65 93 4.5-6.9 3.6/3448=58, 4.7/3437=49...(6) H ILE 100 - HA PRO 398 far 7 99 8 - 4.6-82.3 H ARG 103 - HA PRO 398 far 0 95 0 - 7.0-80.9 QE PHE 47 - HA PRO 98 far 0 100 0 - 9.5-16.3 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 7 assignments used, quality = 0.98: HE21 GLN 101 + HA PRO 98 OK 98 99 100 100 3.0-5.5 476=85, 1.7/478=72...(7) H GLY 57 - HA PRO 398 far 5 95 5 - 4.1-83.7 H LEU 122 - HA PRO 98 far 2 90 3 - 5.5-18.4 HE21 GLN 101 - HA PRO 398 far 0 99 0 - 7.1-79.3 H LEU 122 - HA PRO 398 far 0 90 0 - 7.4-74.8 H ALA 95 - HA PRO 98 far 0 92 0 - 7.7-10.0 HE21 GLN 59 - HA PRO 398 far 0 97 0 - 8.4-80.2 Violated in 2 structures by 0.05 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.92: H ALA 102 + HA PRO 98 OK 92 93 100 99 2.9-4.3 467/3438=69, 2.9/3448=65...(9) H ALA 102 - HA PRO 398 far 0 93 0 - 7.8-82.6 H GLY 106 - HA PRO 398 far 0 60 0 - 8.5-80.7 H GLY 106 - HA PRO 98 far 0 60 0 - 9.0-11.9 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 3 assignments used, quality = 0.97: H GLN 101 + HA PRO 98 OK 97 100 98 100 3.2-5.3 469=62, 2.9/3433=51...(12) H GLN 101 - HA PRO 398 far 0 100 0 - 5.8-82.5 H GLN 59 - HA PRO 398 far 0 98 0 - 7.7-83.2 Violated in 11 structures by 0.31 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.2-3.6 3.5=100 H GLU 99 - HA PRO 398 far 6 78 8 - 5.4-82.0 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 2 assignments used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 2.9-4.5 3.9=100 H GLU 99 - HB2 PRO 398 far 7 95 8 - 5.6-84.0 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 4 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 2.8-4.5 3.9=100 H GLU 99 - HB3 PRO 398 far 7 95 8 - 4.7-82.7 H GLU 99 - HB VAL 104 far 0 65 0 - 6.8-10.5 H GLU 99 - HB VAL 404 far 0 65 0 - 7.9-80.6 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 3 out of 9 assignments used, quality = 0.95: H ILE 100 + HB3 PRO 98 OK 81 99 88 94 5.2-6.6 224/3.9=72, 3435/2.3=48...(5) H ARG 103 + HB VAL 104 OK 65 65 100 100 3.9-5.2 486/4.0=80, 3572/3.0=61...(13) H ILE 100 + HB VAL 104 OK 32 71 55 82 4.7-8.4 3583/1.9=35, 3.0/3455=35...(9) H ILE 100 - HB3 PRO 398 far 7 99 8 - 3.0-82.9 H ARG 103 - HB VAL 404 far 5 65 8 - 4.7-79.8 H ARG 103 - HB3 PRO 398 far 2 95 3 - 5.4-81.5 H ARG 103 - HB3 PRO 98 far 2 95 3 - 6.2-9.1 H ILE 100 - HB VAL 404 far 0 71 0 - 8.5-81.0 QE PHE 47 - HB VAL 104 far 0 74 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 7 assignments used, quality = 0.00: H LEU 96 - HB2 PRO 98 far 0 73 0 - 7.8-10.3 H LEU 96 - HB2 PRO 398 far 0 73 0 - 8.3-75.8 HZ PHE 92 - HB2 PRO 398 far 0 85 0 - 8.6-79.3 HE22 GLN 59 - HB2 PRO 398 far 0 100 0 - 9.4-83.2 QD PHE 92 - HB2 PRO 398 far 0 99 0 - 9.4-56.8 HE22 GLN 107 - HB2 PRO 398 far 0 97 0 - 9.7-79.4 QD PHE 92 - HB2 PRO 98 far 0 99 0 - 10.0-14.1 Violated in 20 structures by 3.56 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.93: H GLU 99 + HD2 PRO 98 OK 93 95 100 99 2.7-4.1 1190/2.5=88, 3445/1.8=78...(6) H GLU 99 - HD2 PRO 398 far 0 95 0 - 6.9-81.6 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 2.7-4.0 1190/2.5=90, 3444/1.8=85...(9) H GLU 99 - HD3 PRO 398 far 9 95 10 - 5.2-82.8 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.2-2.7 2.5=100 HA PRO 97 - HD2 PRO 398 far 0 100 0 - 8.1-83.3 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 4 assignments used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.1-2.6 2.5=100 HA PRO 97 - HD3 PRO 398 far 0 100 0 - 7.5-81.9 HA PRO 97 - HD2 PRO 426 far 0 94 0 - 7.9-70.1 HA PRO 97 - HD2 PRO 40 far 0 97 0 - 8.0-29.6 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 5 assignments used, quality = 0.93: QB ALA 102 + HA PRO 98 OK 93 100 98 95 2.5-4.9 2.9/3437=68...(8) QB ALA 55 - HA PRO 398 far 5 98 5 - 5.4-54.7 QB ALA 102 - HA PRO 398 far 2 100 3 - 5.3-50.7 HB3 LEU 118 - HA PRO 98 far 0 73 0 - 8.9-19.8 QB ALA 42 - HA PRO 98 far 0 100 0 - 9.0-26.5 Violated in 2 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 1 out of 10 assignments used, quality = 0.25: QG2 ILE 100 + HA PRO 98 OK 25 76 38 86 4.7-6.9 4.4/3438=58, 4.0/3435=33...(9) QG2 ILE 100 - HA PRO 398 poor 15 76 20 - 1.8-52.2 HB3 LEU 96 - HA PRO 98 far 10 100 10 - 5.7-7.7 QD1 LEU 93 - HA PRO 98 far 2 96 3 - 4.9-10.6 HB3 LEU 96 - HA PRO 398 far 0 100 0 - 7.6-78.8 QD1 LEU 93 - HA PRO 398 far 0 96 0 - 8.0-46.7 QD2 LEU 118 - HA PRO 98 far 0 99 0 - 8.6-15.7 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 9.0-17.2 QD1 LEU 118 - HA PRO 398 far 0 98 0 - 9.0-47.7 QG1 VAL 88 - HA PRO 98 far 0 90 0 - 9.9-15.5 Violated in 20 structures by 1.49 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 8 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.8-4.2 4.7=69, 3453/2.1=69...(10) H ARG 103 - QG GLU 99 poor 17 87 20 - 5.2-7.7 H ARG 103 - QG GLU 399 far 15 87 18 - 4.2-61.6 H ILE 100 - QG GLU 399 poor 14 95 35 43 3.4-61.6 4.0/1613=10, 3492/3477=8...(10) QE PHE 47 - HG3 GLU 360 far 0 89 0 - 5.8-56.7 H GLU 67 - HG3 GLU 60 far 0 81 0 - 8.3-12.9 QE PHE 47 - QG GLU 399 far 0 99 0 - 9.6-32.3 HH2 TRP 72 - HG3 GLU 360 far 0 63 0 - 9.7-72.4 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.6 4.3=100 H GLU 99 - QG GLU 399 poor 7 99 28 24 3.7-62.2 224/3450=8, 3452/2.1=5...(8) 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 2 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-3.1 3.3=100 H GLU 99 - QB GLU 399 lone 7 100 33 20 3.2-60.7 224/3453=4, 3451/2.1=4...(8) 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 7 assignments used, quality = 0.99: H ILE 100 + QB GLU 99 OK 99 100 100 99 2.3-3.7 4.0=85, 224/3.3=57...(11) H ARG 103 - QB GLU 99 far 15 99 15 - 4.6-7.0 H ARG 103 - QB GLU 399 far 10 99 10 - 4.4-60.1 H ILE 100 - QB GLU 399 poor 9 100 33 28 2.7-60.1 3450/2.1=8, 233/3474=4...(9) H GLU 67 - HB2 GLU 113 far 2 38 5 - 4.5-35.1 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 8.3-27.1 H GLU 67 - HB2 GLU 413 far 0 38 0 - 9.5-74.3 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 26 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 lone 8 95 65 13 2.0-5.6 ~3391=6, 1191/4.3=6, ~1117=2 QB GLU 99 - QG GLU 399 lone 1 100 23 5 1.8-44.3 419=2, 2.5/1411=1 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 4.1-59.1 HG3 GLN 101 - QG GLU 399 far 0 100 0 - 4.1-59.4 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 4.4-60.6 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 4.5-81.5 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 4.8-9.2 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.4-8.5 QG PRO 38 - QG GLU 99 far 0 100 0 - 5.6-31.0 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 5.7-57.1 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 6.4-15.2 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.8-9.6 HG3 GLN 101 - HG3 GLU 360 far 0 89 0 - 7.0-82.1 HB2 GLU 125 - HG3 GLU 60 far 0 84 0 - 7.2-25.5 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 7.8-14.6 QG PRO 126 - QG GLU 99 far 0 83 0 - 7.9-16.4 QB GLU 99 - HG3 GLU 360 far 0 90 0 - 8.0-56.9 QG PRO 126 - QG GLU 399 far 0 83 0 - 8.2-37.6 HB2 GLN 101 - HG3 GLU 360 far 0 86 0 - 8.2-83.5 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 8.5-56.6 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 9.2-81.1 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 9.2-17.0 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 9.4-16.1 HB2 GLN 101 - HG3 GLU 60 far 0 86 0 - 9.8-18.2 HG3 GLN 101 - HG3 GLU 60 far 0 89 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 2 out of 13 assignments used, quality = 0.84: HB VAL 104 + HA ILE 100 OK 66 100 75 88 2.3-8.3 3576/737=48, 241/238=33...(12) HB2 ARG 103 + HA ILE 100 OK 54 60 93 98 1.7-4.8 3.0/3549=56, 3.0/3548=54...(23) HB3 GLN 101 - HA ILE 400 far 7 90 8 - 4.3-77.5 HB3 GLN 101 - HA ILE 100 far 2 90 3 - 5.4-6.6 HB3 PRO 98 - HA ILE 400 far 2 78 3 - 2.0-81.6 HB2 ARG 103 - HA ILE 400 far 2 60 3 - 4.3-81.1 QB ARG 123 - HA ILE 100 far 0 99 0 - 5.7-13.3 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 6.4-20.2 HB2 PRO 109 - HA ILE 100 far 0 73 0 - 6.6-16.1 QB ARG 123 - HA ILE 400 far 0 99 0 - 7.2-57.2 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.3-8.8 HB VAL 104 - HA ILE 400 far 0 100 0 - 7.3-79.8 HB2 GLU 53 - HA ILE 100 far 0 99 0 - 9.6-16.5 Violated in 3 structures by 0.06 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 4 out of 13 assignments used, quality = 0.95: QB GLU 99 + HB ILE 100 OK 58 100 60 98 3.6-5.9 3453/4.0=42, 2.1/3457=41...(14) HB3 PRO 97 + HB ILE 100 OK 57 99 58 100 3.9-6.6 1.8/3393=54, 3.0/3378=53...(28) HG3 GLN 101 + HB ILE 100 OK 50 96 55 96 3.1-8.3 4105/3494=43...(21) HB2 GLN 101 + HB ILE 100 OK 43 90 50 95 4.0-6.4 4.0/3494=46, 3.0/3460=34...(17) QB GLU 99 - HB ILE 400 poor 13 100 28 47 1.8-58.5 2.1/3457=11, ~1613=8...(14) QB GLU 54 - HB ILE 100 far 8 76 10 - 4.3-11.3 HB3 PRO 97 - HB ILE 400 poor 7 99 25 29 2.7-82.9 1.8/3393=6, ~2727=4...(11) HG3 GLN 101 - HB ILE 400 far 7 96 8 - 4.0-82.2 HB2 GLN 101 - HB ILE 400 far 7 90 8 - 3.9-79.7 QB GLU 54 - HB ILE 400 far 2 76 3 - 5.1-64.9 QG PRO 38 - HB ILE 100 far 0 100 0 - 6.7-32.9 QG PRO 126 - HB ILE 100 far 0 65 0 - 8.7-18.1 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 9.5-16.4 Violated in 11 structures by 0.28 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.67: QG GLU 99 + HB ILE 100 OK 67 73 93 99 3.6-6.4 1613/2.1=63, 3477/2.9=62...(12) QG GLU 99 - HB ILE 400 poor 18 73 45 55 1.8-60.0 1613/2.1=16, 3475/3.0=12...(11) HB VAL 88 - HB ILE 100 far 0 98 0 - 6.8-18.7 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.5-13.8 QG GLU 125 - HB ILE 100 far 0 97 0 - 8.0-15.2 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 9.6-21.8 Violated in 6 structures by 0.27 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.97: HB2 PRO 97 + HB ILE 100 OK 97 99 98 100 3.3-5.7 3.0/3378=87, 3393=78...(29) HB2 PRO 97 - HB ILE 400 poor 17 99 30 55 2.2-81.8 2727/3.2=11, 3395/3.0=10...(18) HB3 PHE 50 - HB ILE 100 far 0 68 0 - 8.7-18.3 Violated in 5 structures by 0.22 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 2 out of 7 assignments used, quality = 0.96: HD3 PRO 97 + HB ILE 100 OK 95 100 95 100 1.2-5.7 3378=100, 2728/3.2=61...(29) QD ARG 103 + HB ILE 100 OK 30 96 33 96 3.7-8.1 3551/3.0=43, ~3549=35...(21) HD3 PRO 97 - HB ILE 400 far 12 100 13 - 2.2-81.7 QD ARG 103 - HB ILE 400 far 7 96 8 - 3.7-56.3 QD ARG 124 - HB ILE 100 far 2 97 3 - 4.6-16.3 QD ARG 124 - HB ILE 400 far 0 97 0 - 7.7-48.6 HB2 PHE 50 - HB ILE 100 far 0 65 0 - 9.8-16.7 Violated in 4 structures by 0.07 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.7-5.5 2.9/3494=93...(22) HA GLN 101 - HB ILE 400 far 12 100 13 - 1.9-81.0 Violated in 2 structures by 0.02 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.98: QD ARG 103 + HA ILE 100 OK 95 97 98 100 2.0-5.8 2.5/3549=77, 2.5/3548=73...(24) HD3 PRO 97 + HA ILE 100 OK 69 87 80 100 4.2-6.7 3378/3.0=61...(21) QD ARG 103 - HA ILE 400 far 10 97 10 - 2.9-58.4 HD3 PRO 97 - HA ILE 400 far 2 87 3 - 2.0-78.9 Violated in 3 structures by 0.04 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - HA ILE 100 far 3 65 5 - 6.2-13.7 QD1 LEU 62 - HA ILE 400 far 0 65 0 - 8.0-47.6 Violated in 20 structures by 3.82 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 1.6-5.6 1609/2.1=98, 2.1/3464=71...(24) QD1 LEU 96 - HB ILE 400 far 7 100 8 - 3.5-49.8 Violated in 9 structures by 0.24 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 1.3-4.6 3465/2.1=97, 3472/3.2=80...(25) QD2 LEU 96 - HB ILE 400 far 12 100 13 - 3.8-49.8 Violated in 4 structures by 0.08 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QG2 ILE 100 OK 97 100 98 100 1.5-4.4 2.1/1609=72, 3472/3.0=47...(33) QD2 LEU 96 - QG2 ILE 400 far 15 100 15 - 2.2-24.0 Violated in 8 structures by 0.29 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 HG13 ILE 100 - HG12 ILE 400 far 0 99 0 - 5.0-82.2 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 2 out of 9 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.1-3.2 3.2=70, 1617/3.9=28...(24) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG12 ILE 400 far 10 100 10 - 3.9-51.5 HB3 LEU 96 - HG12 ILE 100 far 9 87 10 - 1.8-7.0 QD1 ILE 100 - HG12 ILE 400 far 4 78 5 - 3.5-50.7 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 4.5-13.0 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 5.2-77.9 QG1 VAL 88 - HG12 ILE 100 far 0 100 0 - 7.0-13.6 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 9.8-47.2 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 2 assignments used, quality = 0.95: QD1 LEU 96 + HG12 ILE 100 OK 95 100 95 100 3.1-6.4 1609/3.2=89, 3463/2.9=69...(25) QD1 LEU 96 - HG12 ILE 400 far 7 100 8 - 4.2-49.2 Violated in 3 structures by 0.12 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.6-4.8 3472/2.1=99, 3465/3.2=91...(30) QD2 LEU 96 - HG12 ILE 400 far 12 100 13 - 3.9-49.2 Violated in 1 structures by 0.06 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HG13 ILE 100 OK 97 100 98 100 2.6-6.4 1609/3.2=96, 3468/1.8=92...(21) QD1 LEU 96 - HG13 ILE 400 far 10 100 10 - 3.3-48.3 Violated in 1 structures by 0.11 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HG13 ILE 100 OK 97 100 98 100 1.8-5.7 3472/2.1=100...(23) QD2 LEU 96 - HG13 ILE 400 far 15 100 15 - 4.6-48.3 Violated in 1 structures by 0.10 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QD1 ILE 100 OK 97 100 98 100 1.5-4.4 3465/3.0=56, 240/3485=36...(34) QD2 LEU 96 - QD1 ILE 400 far 10 100 10 - 3.4-22.7 Violated in 4 structures by 0.19 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 4.6-12.4 HG12 ILE 100 - HG13 ILE 400 far 0 100 0 - 5.0-82.2 HB3 LEU 122 - HG13 ILE 400 far 0 96 0 - 5.1-75.2 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 2 out of 14 assignments used, quality = 0.81: QB GLU 99 + HG13 ILE 100 OK 72 97 75 99 3.2-6.2 2725/2.1=53, 4.0/233=49...(14) HB3 PRO 97 + HG13 ILE 100 OK 30 81 38 100 3.2-8.0 1.8/3395=46, ~2727=35...(28) HB3 PRO 97 - HG13 ILE 400 poor 18 81 23 - 3.1-81.8 HB3 PRO 58 - HG13 ILE 100 poor 17 85 30 68 3.2-11.9 ~8116=41, 2725/2.1=19...(7) HB2 GLN 101 - HG13 ILE 100 far 15 100 15 - 3.6-8.3 QB GLU 99 - HG13 ILE 400 poor 12 97 25 48 2.6-60.1 2.1/3475=10, 2725/2.1=8...(13) HG3 GLN 101 - HG13 ILE 100 far 7 100 8 - 4.2-8.1 HB2 GLN 101 - HG13 ILE 400 far 5 100 5 - 2.3-77.9 HG3 GLN 101 - HG13 ILE 400 far 5 100 5 - 3.6-80.4 HB3 PRO 58 - HG13 ILE 400 far 2 85 3 - 4.1-80.4 QG PRO 38 - HG13 ILE 100 far 0 97 0 - 7.3-34.0 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 8.2-16.0 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 8.4-14.6 HB3 PRO 38 - HG13 ILE 100 far 0 73 0 - 9.1-35.9 Violated in 17 structures by 0.89 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.73: QG GLU 99 + HG13 ILE 100 OK 73 89 83 100 1.9-7.6 3477/1.8=73, 1613/3.2=55...(12) QG GLU 99 - HG13 ILE 400 poor 16 89 33 55 1.8-61.6 3477/1.8=14, 1613/3.2=14...(10) QB GLN 107 - HG13 ILE 100 far 0 78 0 - 6.6-12.1 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 7.2-13.8 HB VAL 88 - HG13 ILE 100 far 0 100 0 - 8.0-19.5 QB GLN 107 - HG13 ILE 400 far 0 78 0 - 8.7-59.3 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 9.1-19.5 Violated in 7 structures by 0.59 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 3 out of 14 assignments used, quality = 0.79: HB3 PRO 97 + HG12 ILE 100 OK 48 63 78 100 3.5-7.1 3.0/3375=44, 2.3/3386=37...(29) QB GLU 99 + HG12 ILE 100 OK 43 89 50 97 3.8-6.4 2.1/2230=59, 2725/2.1=51...(12) HB3 PRO 58 + HG12 ILE 100 OK 29 96 40 77 3.8-11.8 ~8116=35, 2139/3953=25...(11) HB2 GLN 101 - HG12 ILE 100 poor 20 99 20 - 3.1-8.1 HB3 PRO 97 - HG12 ILE 400 poor 13 63 20 - 1.5-83.0 HG3 GLN 101 - HG12 ILE 100 far 12 97 13 - 3.5-7.7 QB GLU 99 - HG12 ILE 400 poor 9 89 25 39 2.2-59.3 2.1/3477=9, 2725/2.1=8...(9) HB2 GLN 101 - HG12 ILE 400 far 5 99 5 - 3.2-79.1 HG3 GLN 101 - HG12 ILE 400 far 5 97 5 - 4.8-81.5 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 5.4-81.4 QG PRO 38 - HG12 ILE 100 far 0 89 0 - 7.5-32.4 HB3 PRO 38 - HG12 ILE 100 far 0 89 0 - 8.8-34.2 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 8.9-16.6 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 10.0-15.9 Violated in 16 structures by 0.48 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.70: QG GLU 99 + HG12 ILE 100 OK 70 89 80 99 1.9-7.2 3475/1.8=54, 1613/3.2=47...(13) QG GLU 99 - HG12 ILE 400 poor 14 89 30 51 2.0-60.8 3475/1.8=12, 1613/3.2=12...(11) HB VAL 88 - HG12 ILE 100 far 0 100 0 - 7.5-18.2 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 7.8-13.0 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 8.4-15.3 QB GLN 107 - HG12 ILE 400 far 0 78 0 - 10.0-58.5 Violated in 9 structures by 0.56 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 2 out of 6 assignments used, quality = 0.99: HD3 PRO 97 + HG13 ILE 100 OK 97 100 98 100 1.5-6.0 2728/2.1=80, 3378/2.9=79...(28) QD ARG 103 + HG13 ILE 100 OK 46 96 55 87 3.7-7.8 3551/424=44, 1614/3.2=24...(16) HD3 PRO 97 - HG13 ILE 400 far 12 100 13 - 4.5-80.0 QD ARG 103 - HG13 ILE 400 far 10 96 10 - 3.0-58.0 QD ARG 124 - HG13 ILE 100 far 2 97 3 - 3.6-16.1 QD ARG 124 - HG13 ILE 400 far 0 97 0 - 9.8-50.2 Violated in 2 structures by 0.03 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 1 out of 10 assignments used, quality = 0.23: HA VAL 104 + HG13 ILE 100 OK 23 97 30 80 4.8-8.6 3590/3470=33...(10) HD3 PRO 58 - HG13 ILE 100 far 8 63 13 - 4.3-11.8 HA VAL 104 - HG13 ILE 400 far 2 97 3 - 5.1-81.6 HD3 PRO 58 - HG13 ILE 400 far 2 63 3 - 3.6-83.3 HA GLU 113 - HG13 ILE 100 far 0 97 0 - 8.2-19.1 HA LEU 62 - HG13 ILE 100 far 0 99 0 - 8.2-17.2 HA2 GLY 94 - HG13 ILE 100 far 0 57 0 - 8.3-12.9 HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 9.4-13.6 HA2 GLY 94 - HG13 ILE 400 far 0 57 0 - 9.9-71.8 HA3 GLY 94 - HG13 ILE 400 far 0 100 0 - 10.0-73.1 Violated in 20 structures by 1.86 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 2 out of 15 assignments used, quality = 0.95: HD2 PRO 97 + HG12 ILE 100 OK 93 98 95 100 2.0-6.1 3375=98, ~2728=58...(31) HD3 PRO 58 + HG12 ILE 100 OK 22 99 28 82 4.9-12.3 ~8116=57, 2160/234=21...(7) HD2 PRO 97 - HG12 ILE 400 far 12 98 13 - 3.7-80.9 HD3 PRO 98 - HG12 ILE 100 poor 12 68 33 53 5.1-8.8 3.8/3476=25, 245/3492=17...(6) HA GLU 54 - HG12 ILE 100 poor 9 78 30 40 2.3-11.0 2183/234=24, 2731/2.1=11...(4) HD3 PRO 98 - HG12 ILE 400 far 7 68 10 - 5.0-83.3 HA VAL 104 - HG12 ILE 100 far 5 96 5 - 5.9-8.7 HD3 PRO 58 - HG12 ILE 400 far 2 99 3 - 3.5-83.4 HA GLU 54 - HG12 ILE 400 far 2 78 3 - 5.7-83.1 HA VAL 104 - HG12 ILE 400 far 0 96 0 - 6.8-81.5 HA LEU 62 - HG12 ILE 100 far 0 63 0 - 8.8-15.6 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 9.0-12.6 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 9.1-20.6 HA GLU 113 - HG12 ILE 100 far 0 97 0 - 9.3-18.3 HA3 GLY 94 - HG12 ILE 400 far 0 81 0 - 9.5-74.3 Violated in 5 structures by 0.18 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 2.1-3.9 3.9=100 HA ILE 100 - HG12 ILE 400 far 5 93 5 - 4.3-81.1 Violated in 1 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 1 out of 17 assignments used, quality = 0.91: HD2 PRO 97 + HB ILE 100 OK 91 98 93 100 1.8-5.6 1.8/3378=87, 3375/2.9=69...(27) HD3 PRO 98 - HB ILE 100 poor 17 68 35 70 5.2-8.7 3.8/3393=49, 245/4.0=18...(6) HA VAL 104 - HB ILE 100 far 17 96 18 - 5.0-8.9 HA GLU 54 - HB ILE 100 poor 16 78 20 - 4.4-12.7 HD2 PRO 97 - HB ILE 400 far 15 98 15 - 3.0-81.5 HD3 PRO 98 - HB ILE 400 poor 14 68 20 - 3.6-82.4 HD3 PRO 58 - HB ILE 100 far 5 99 5 - 5.0-13.1 HD3 PRO 58 - HB ILE 400 far 2 99 3 - 5.5-82.4 HA VAL 104 - HB ILE 400 far 2 96 3 - 6.1-80.5 HA GLU 54 - HB ILE 400 far 0 78 0 - 6.8-83.7 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 6.9-13.7 HA LEU 62 - HB ILE 100 far 0 63 0 - 8.1-16.3 HA3 GLY 94 - HB ILE 400 far 0 81 0 - 8.7-74.9 HD2 PRO 126 - HB ILE 100 far 0 95 0 - 9.1-18.0 HA GLU 113 - HB ILE 100 far 0 97 0 - 9.2-19.5 QA GLY 128 - HB ILE 100 far 0 60 0 - 9.4-22.1 HD3 PRO 112 - HB ILE 100 far 0 100 0 - 9.8-19.1 Violated in 10 structures by 0.61 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 12 assignments used, quality = 0.42: HA ARG 123 + QD1 ILE 100 OK 42 89 55 85 3.1-12.6 4.4/2729=58, 2.5/4039=28...(8) HA LEU 122 - QD1 ILE 100 poor 9 100 33 28 5.1-13.8 3.6/1302=11, ~1675=9...(6) HA LEU 122 - QD1 ILE 400 far 2 100 3 - 5.5-45.6 HA ARG 123 - QD1 ILE 400 far 2 89 3 - 4.9-46.7 HB THR 56 - QD1 ILE 100 far 0 85 0 - 6.3-11.4 HA ARG 108 - QD1 ILE 100 far 0 99 0 - 6.5-14.1 HA GLN 107 - QD1 ILE 100 far 0 87 0 - 7.3-12.3 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 7.7-11.6 HB THR 56 - QD1 ILE 400 far 0 85 0 - 8.3-48.9 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 8.4-45.9 HA ARG 108 - QD1 ILE 400 far 0 99 0 - 9.2-46.3 HA GLN 107 - QD1 ILE 400 far 0 87 0 - 9.2-50.5 Violated in 15 structures by 2.43 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 1.7-5.3 2.2/3486=63, 240/3472=58...(16) QE TYR 52 - QD1 ILE 400 poor 20 100 20 - 1.8-33.2 Violated in 8 structures by 0.20 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 52 + QD1 ILE 100 OK 93 98 95 100 2.8-5.8 2.2/3485=78, 252/3472=68...(13) QD TYR 52 - QD1 ILE 400 poor 20 98 20 - 3.2-31.5 Violated in 16 structures by 0.68 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 1 out of 8 assignments used, quality = 0.49: QD PHE 92 + QD1 ILE 100 OK 49 100 53 94 4.6-8.7 153/3472=65, 140/3485=57...(9) H LEU 96 - QD1 ILE 100 poor 19 95 20 - 4.3-7.9 HE22 GLN 107 - QD1 ILE 100 far 4 78 5 - 6.0-11.4 QD PHE 92 - QD1 ILE 400 far 2 100 3 - 5.5-29.6 HE22 GLN 59 - QD1 ILE 100 far 2 99 3 - 5.4-13.3 HE22 GLN 59 - QD1 ILE 400 far 2 99 3 - 6.0-51.4 H LEU 96 - QD1 ILE 400 far 2 95 3 - 5.0-45.2 HE22 GLN 107 - QD1 ILE 400 far 0 78 0 - 7.2-49.5 Violated in 18 structures by 1.43 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.4-4.4 233/2.1=80, 3492/2.1=72...(28) H ARG 103 + QD1 ILE 100 OK 53 98 65 84 2.4-6.5 238/2732=30, 1674/3.0=24...(15) H ARG 103 - QD1 ILE 400 far 10 98 10 - 2.8-51.4 H ILE 100 - QD1 ILE 400 lone 6 100 33 18 2.5-51.4 4.0/2725=5, 3416/2727=4...(7) QE PHE 47 - QD1 ILE 100 far 0 100 0 - 9.8-13.8 Violated in 4 structures by 0.03 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 8 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 1.8-4.8 3.6/2732=71, 1136/3.2=68...(20) H GLN 59 - QD1 ILE 100 far 7 100 8 - 5.1-10.1 H GLN 59 - QD1 ILE 400 far 2 100 3 - 4.8-50.1 H GLN 101 - QD1 ILE 400 lone 1 99 28 5 2.7-49.3 4.5/3488=2, 453/1193=2 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.2-14.3 H ALA 116 - QD1 ILE 400 far 0 89 0 - 8.1-48.2 H GLY 127 - QD1 ILE 100 far 0 100 0 - 8.2-16.0 H GLY 127 - QD1 ILE 400 far 0 100 0 - 9.2-41.2 Violated in 5 structures by 0.04 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.9-4.6 233=95, 3492/1.8=78...(19) H ARG 103 - HG13 ILE 100 poor 19 89 25 85 4.0-6.6 3572/3480=28, 238/424=26...(11) H ILE 100 - HG13 ILE 400 far 5 96 5 - 4.3-83.0 H ARG 103 - HG13 ILE 400 far 4 89 5 - 3.9-81.9 Violated in 11 structures by 0.10 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.2-4.9 3494/2.9=81, 3489/2.1=80...(13) H GLN 101 - HG13 ILE 400 far 7 100 8 - 2.9-80.4 H GLN 59 - HG13 ILE 400 far 2 99 3 - 5.1-81.5 H ALA 116 - HG13 ILE 100 far 2 97 3 - 6.1-16.1 H GLN 59 - HG13 ILE 100 far 0 99 0 - 6.9-13.4 Violated in 2 structures by 0.01 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.7-4.7 233/1.8=77, 237=56...(21) H ARG 103 - HG12 ILE 100 far 13 89 15 - 4.0-7.0 H ILE 100 - HG12 ILE 400 far 10 96 10 - 4.4-82.3 H ARG 103 - HG12 ILE 400 far 0 89 0 - 5.3-81.0 Violated in 5 structures by 0.12 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.6-4.6 3494/2.9=73, 1677/3.2=68...(16) H GLN 101 - HG12 ILE 400 far 7 93 8 - 3.6-81.6 H GLN 59 - HG12 ILE 400 far 2 81 3 - 5.9-82.6 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.3-15.2 H GLN 59 - HG12 ILE 100 far 0 81 0 - 7.4-13.6 Violated in 5 structures by 0.03 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 1.7-4.3 1136=85, 1677/2.1=66...(16) H GLN 101 - HB ILE 400 far 10 99 10 - 3.2-82.2 H ALA 116 - HB ILE 100 far 0 100 0 - 7.7-15.8 H GLN 59 - HB ILE 100 far 0 93 0 - 7.9-14.8 H GLN 59 - HB ILE 400 far 0 93 0 - 8.0-82.4 H LEU 89 - HB ILE 100 far 0 100 0 - 9.4-17.6 Violated in 6 structures by 0.06 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 2 out of 5 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.6 4.0=78, 233/2.9=60...(25) H ARG 103 + HB ILE 100 OK 37 98 45 84 3.8-6.2 238/3.0=30, 1674/2.1=25...(14) H ARG 103 - HB ILE 400 far 5 98 5 - 3.3-80.0 H ILE 100 - HB ILE 400 lone 4 100 23 17 3.4-81.4 4.7/3457=6, 3416/3458=3...(6) QE PHE 47 - HB ILE 100 far 0 100 0 - 9.3-17.5 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 4 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 94 98 98 98 2.9-4.3 238=46, 486/737=36...(16) H ILE 100 - HA ILE 400 far 10 100 10 - 4.6-82.0 H ARG 103 - HA ILE 400 far 5 98 5 - 4.7-82.0 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 4 assignments used, quality = 0.76: H ALA 102 + HA ILE 100 OK 76 81 100 94 3.1-5.3 4.7/474=68, 230/3.0=43...(8) H GLY 106 - HA ILE 100 far 12 99 13 - 6.2-10.1 H ALA 102 - HA ILE 400 far 8 81 10 - 3.2-80.5 H GLY 106 - HA ILE 400 far 0 99 0 - 6.9-80.3 Violated in 1 structures by 0.01 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 6 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 101 - HA ILE 400 far 7 99 8 - 5.2-79.4 H GLN 59 - HA ILE 400 far 0 93 0 - 7.5-80.4 H ALA 116 - HA ILE 100 far 0 100 0 - 7.7-15.7 H GLY 127 - HA ILE 100 far 0 93 0 - 9.8-20.8 H GLN 59 - HA ILE 100 far 0 93 0 - 9.9-16.1 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 2 assignments used, quality = 0.00: H GLY 110 - QA GLY 128 far 3 100 3 - 5.9-25.1 H GLU 113 - QA GLY 128 far 0 97 0 - 9.9-25.1 Violated in 20 structures by 10.93 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.7-3.2 3331=100, 3.1/3509=53...(36) QD1 LEU 96 - HA GLN 401 far 5 100 5 - 4.4-51.0 Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 3 out of 11 assignments used, quality = 0.98: QQG VAL 104 + HA GLN 101 OK 88 95 95 98 1.7-4.8 3591/3331=44, 3597=42...(20) QG2 ILE 100 + HA GLN 101 OK 73 92 80 99 2.6-5.3 1609/3331=44...(28) QD1 ILE 100 + HA GLN 101 OK 28 100 30 94 1.9-5.9 3489/2.9=34...(21) QD1 LEU 122 - HA GLN 101 far 14 90 15 - 4.0-10.3 QQG VAL 104 - HA GLN 401 far 9 95 10 - 3.1-34.6 QD1 ILE 100 - HA GLN 401 far 7 100 8 - 3.7-48.3 QG2 ILE 100 - HA GLN 401 far 7 92 8 - 2.0-49.9 QD1 LEU 122 - HA GLN 401 far 5 90 5 - 1.6-45.4 QD2 LEU 122 - HA GLN 401 far 2 89 3 - 3.9-43.7 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.4-12.2 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 5.9-12.3 Violated in 3 structures by 0.03 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 1.5-4.7 2.1/3331=99, 1752=96...(32) QD2 LEU 96 - HA GLN 401 far 10 97 10 - 3.7-51.0 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 5 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 1.6-4.1 3324=67, 4092/1.8=64...(38) QD1 LEU 96 - QG GLN 105 poor 19 61 43 73 3.6-8.8 1220/1215=40...(8) QD1 LEU 96 - QG GLN 405 far 3 61 5 - 3.3-34.6 QD1 LEU 96 - HG2 GLN 401 far 2 93 3 - 5.3-51.6 Violated in 1 structures by 0.02 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 4 out of 27 assignments used, quality = 0.89: QG2 ILE 100 + HG2 GLN 101 OK 52 92 63 91 2.7-6.6 1677/4109=29...(19) QQG VAL 104 + QG GLN 105 OK 51 62 93 89 2.5-5.3 3600/2.1=50, 3.5/1215=39...(10) QQG VAL 104 + HG2 GLN 101 OK 34 94 40 90 1.8-6.3 3596=52, 3591/3324=28...(14) QD1 ILE 100 + HG2 GLN 101 OK 30 100 38 80 1.5-7.5 3489/4109=24...(19) QG2 ILE 100 - HG2 GLN 401 far 7 92 8 - 1.7-50.2 QD1 ILE 100 - HG2 GLN 401 far 5 100 5 - 3.3-48.6 QQG VAL 104 - QG GLN 405 far 3 62 5 - 4.1-18.9 QQG VAL 104 - HG2 GLN 401 far 2 94 3 - 3.9-34.8 QD1 LEU 122 - HG2 GLN 401 far 2 90 3 - 3.8-45.7 QD2 LEU 122 - HG2 GLN 101 far 2 89 3 - 4.2-14.2 QD1 ILE 100 - QG GLN 405 far 2 70 3 - 4.1-30.9 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 4.9-9.3 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 5.0-11.2 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.5-12.3 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 5.6-26.9 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 5.7-9.8 QG1 VAL 88 - QG GLN 405 far 0 48 0 - 5.8-31.7 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 5.8-15.9 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 5.9-32.3 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 6.0-44.0 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.0-10.2 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 6.0-28.3 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 6.9-11.9 QD2 LEU 86 - QG GLN 105 far 0 70 0 - 7.6-19.1 QG2 VAL 77 - QG GLN 105 far 0 71 0 - 8.4-26.7 QG1 VAL 77 - QG GLN 105 far 0 55 0 - 9.1-28.8 Violated in 9 structures by 0.14 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 1.3-5.6 2.1/3503=81, 3.1/3337=79...(36) QD2 LEU 96 - QG GLN 105 poor 13 70 35 55 5.8-10.7 3592/3504=24...(5) QD2 LEU 96 - HG2 GLN 401 far 7 100 8 - 4.4-51.6 QD2 LEU 96 - QG GLN 405 far 3 70 5 - 3.2-33.9 Violated in 2 structures by 0.01 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 1.7-4.2 3331/3.0=80, 3513/1.8=76...(37) QD1 LEU 96 - HB2 GLN 401 far 7 100 8 - 3.8-51.3 QD1 LEU 96 - HB2 GLU 425 far 0 84 0 - 8.6-40.3 Violated in 1 structures by 0.02 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 1.9-5.8 2.1/3506=94, 4064/1.8=83...(36) QD2 LEU 96 - HB2 GLN 401 far 9 90 10 - 2.3-50.5 QD2 LEU 96 - HB2 GLU 425 far 0 71 0 - 8.0-40.4 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 8.4-14.9 Violated in 1 structures by 0.04 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 104 + HA GLN 101 OK 65 92 78 92 1.9-5.1 728/738=33, 3598=33...(13) HB2 LEU 93 - HA GLN 101 poor 19 83 23 - 3.8-8.2 HB VAL 104 - HA GLN 401 far 2 92 3 - 3.1-80.1 HG LEU 122 - HA GLN 401 far 2 90 3 - 4.2-73.2 HB3 GLN 101 - HA GLN 401 far 0 100 0 - 4.8-81.9 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.7-14.2 HG LEU 118 - HA GLN 401 far 0 90 0 - 6.8-74.9 QB ARG 123 - HA GLN 401 far 0 76 0 - 7.4-53.4 HG LEU 118 - HA GLN 101 far 0 90 0 - 8.0-12.8 HB2 GLU 53 - HA GLN 401 far 0 76 0 - 8.2-83.0 QB ARG 123 - HA GLN 101 far 0 76 0 - 9.2-15.3 HB2 LEU 65 - HA GLN 101 far 0 100 0 - 9.9-15.6 QB ARG 46 - HA GLN 101 far 0 68 0 - 9.9-20.6 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 7 assignments used, quality = 0.82: HB2 LEU 96 + HA GLN 101 OK 82 99 83 100 1.6-5.9 3.1/3331=61, 3339=54...(35) HB2 LEU 96 - HA GLN 401 far 0 99 0 - 5.9-81.5 QB ALA 117 - HA GLN 401 far 0 90 0 - 6.0-44.6 QB ALA 117 - HA GLN 101 far 0 90 0 - 7.3-13.8 QG ARG 108 - HA GLN 101 far 0 97 0 - 7.7-15.6 QG ARG 108 - HA GLN 401 far 0 97 0 - 8.6-60.4 QB ALA 63 - HA GLN 401 far 0 97 0 - 10.0-48.9 Violated in 9 structures by 0.60 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 16 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.2-3.0 3.0=96, 437/1.8=69...(24) QG GLN 105 - HB3 GLN 101 far 9 60 15 - 1.7-7.8 HB2 PRO 98 - HB3 GLN 101 far 2 63 3 - 4.4-8.0 QG GLN 105 - HB3 GLU 425 far 0 36 0 - 4.5-50.0 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 5.1-79.4 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 5.4-19.0 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 5.9-75.5 QG GLN 105 - HB3 GLN 401 far 0 60 0 - 6.0-61.1 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 7.2-21.0 HG3 GLU 60 - HB3 GLN 401 far 0 89 0 - 7.4-82.0 HG2 GLN 101 - HB3 GLN 401 far 0 100 0 - 7.6-82.5 HG2 GLN 101 - HB3 GLU 425 far 0 72 0 - 7.7-70.6 HB2 PRO 98 - HB3 GLN 401 far 0 63 0 - 7.8-79.1 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 7.9-14.7 HG3 GLU 60 - HB3 GLU 125 far 0 58 0 - 8.1-24.2 HG3 GLU 60 - HB3 GLN 101 far 0 89 0 - 8.3-18.1 Violated in 11 structures by 0.02 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 3 out of 29 assignments used, quality = 0.84: QQG VAL 104 + HB3 GLN 101 OK 49 71 73 96 2.9-6.6 3596/3511=34, ~3534=27...(17) HB3 LEU 96 + HB3 GLN 101 OK 44 76 58 100 2.1-7.3 3.1/3513=36, ~3509=30...(34) QG2 ILE 100 + HB3 GLN 101 OK 43 100 45 96 3.1-6.4 1677/3531=40...(19) QD1 ILE 100 - HB3 GLN 401 far 9 89 10 - 2.8-47.7 QG2 ILE 100 - HB3 GLN 401 far 7 100 8 - 1.7-49.3 QD1 ILE 100 - HB3 GLN 101 far 7 89 8 - 2.9-7.1 QQG VAL 104 - HB3 GLN 401 far 4 71 5 - 2.1-34.1 QD2 LEU 122 - HB3 GLU 125 far 2 36 5 - 4.3-8.6 QD1 LEU 122 - HB3 GLN 401 far 2 63 3 - 4.0-44.8 QD2 LEU 122 - HB3 GLN 101 far 2 60 3 - 4.2-14.1 QD1 LEU 122 - HB3 GLU 125 far 1 38 3 - 4.3-9.3 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.5-12.4 QD2 LEU 122 - HB3 GLU 425 far 0 36 0 - 5.5-48.0 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 5.6-45.7 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 6.1-43.2 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 6.1-13.7 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 6.2-79.7 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 6.4-13.1 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 7.0-12.9 QD2 LEU 118 - HB3 GLN 401 far 0 87 0 - 7.1-44.0 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 7.1-26.2 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 7.5-12.3 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.5-13.4 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 7.5-42.9 HB3 LEU 96 - HB3 GLU 425 far 0 48 0 - 7.7-67.7 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 7.9-12.6 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 8.5-45.9 QG1 VAL 88 - HB3 GLU 425 far 0 67 0 - 9.1-37.0 QD2 LEU 118 - HB3 GLU 425 far 0 57 0 - 9.1-43.7 Violated in 14 structures by 0.36 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 2.7-4.5 3331/3.0=81, 4062/1.8=81...(35) QD1 LEU 96 - HB3 GLN 401 far 7 99 8 - 4.3-50.7 QD1 LEU 96 - HB3 GLU 425 far 0 70 0 - 7.9-40.7 Violated in 1 structures by 0.01 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.85: QD2 LEU 96 + HB3 GLN 101 OK 85 85 100 100 2.3-5.7 2.1/3513=93, 4060/1.8=84...(33) QD2 LEU 96 - HB3 GLN 401 far 8 85 10 - 2.8-50.7 QD2 LEU 96 - HB3 GLU 425 far 1 55 3 - 6.8-40.8 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.7-14.4 Violated in 4 structures by 0.07 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 2.2-3.0 3.0=100 HA GLN 101 - HB3 GLN 401 far 2 99 3 - 4.8-81.9 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 3 out of 28 assignments used, quality = 0.93: QG2 ILE 100 + HB2 GLN 101 OK 64 100 65 98 2.8-6.0 1677/3535=44...(25) QQG VAL 104 + HB2 GLN 101 OK 62 71 90 98 2.9-6.1 3.2/3534=48, 3596/437=39...(17) HB3 LEU 96 + HB2 GLN 101 OK 51 76 68 100 1.7-7.3 3.1/3506=42, ~3509=34...(39) QD1 ILE 100 - HB2 GLN 101 poor 20 89 23 - 3.4-6.9 QG2 ILE 100 - HB2 GLN 401 far 7 100 8 - 2.4-48.8 QD1 ILE 100 - HB2 GLN 401 far 7 89 8 - 3.0-47.2 QQG VAL 104 - HB2 GLN 401 far 4 71 5 - 3.0-33.7 QD1 LEU 122 - HB2 GLN 401 far 2 63 3 - 3.7-44.3 QD1 LEU 122 - HB2 GLN 101 far 2 63 3 - 4.9-12.0 QD2 LEU 122 - HB2 GLN 101 far 2 60 3 - 3.1-13.9 QD1 LEU 122 - HB2 GLU 125 far 1 46 3 - 4.2-10.2 QD2 LEU 122 - HB2 GLU 125 far 1 44 3 - 4.4-9.8 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 5.3-13.2 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 5.3-15.0 QD2 LEU 122 - HB2 GLU 425 far 0 44 0 - 5.5-47.6 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 6.0-45.3 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 6.0-42.7 HB3 LEU 96 - HB2 GLN 401 far 0 76 0 - 6.1-81.1 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.5-13.6 QD2 LEU 118 - HB2 GLN 401 far 0 87 0 - 6.7-43.6 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 6.9-12.1 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.4-14.6 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 7.4-25.8 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 7.5-13.4 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 8.0-42.5 HB3 LEU 96 - HB2 GLU 425 far 0 57 0 - 8.5-67.3 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 9.0-45.6 QG1 VAL 88 - HB2 GLU 425 far 0 79 0 - 9.6-36.7 Violated in 9 structures by 0.23 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.42: HA PRO 97 + HG2 GLN 101 OK 42 100 73 58 3.6-6.8 4.5/4095=34...(4) HA PRO 97 - QG GLN 105 far 0 71 0 - 7.5-12.8 HA PRO 97 - HG2 GLN 401 far 0 100 0 - 8.3-82.9 HA PRO 97 - QG GLN 405 far 0 71 0 - 9.8-61.2 Violated in 14 structures by 0.77 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 8 assignments used, quality = 0.98: H LEU 96 + HA GLN 101 OK 92 97 95 100 3.9-6.9 462=96, 3.3/3509=88...(21) QD PHE 92 + HA GLN 101 OK 73 99 75 98 4.7-9.1 148/3331=83, 153/1752=58...(10) HE22 GLN 107 - HA GLN 101 far 9 73 13 - 6.0-11.0 HE22 GLN 59 - HA GLN 401 far 2 97 3 - 6.2-78.0 HE22 GLN 59 - HA GLN 101 far 2 97 3 - 6.6-16.1 HE22 GLN 107 - HA GLN 401 far 0 73 0 - 7.4-74.6 QD PHE 92 - HA GLN 401 far 0 99 0 - 7.4-59.6 H LEU 96 - HA GLN 401 far 0 97 0 - 8.3-78.7 Violated in 5 structures by 0.12 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 5 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.3-4.8 486/738=60, 241/3598=51...(16) H ILE 100 + HA GLN 101 OK 99 99 100 99 4.6-5.5 231/2.9=50, 244=45...(16) H ARG 103 - HA GLN 401 far 5 100 5 - 3.6-78.2 H ILE 100 - HA GLN 401 far 2 99 3 - 4.3-79.4 QE PHE 47 - HA GLN 101 far 0 95 0 - 8.3-16.9 Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 2 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 2.7-5.1 475=100, 1194/434=87...(27) H ALA 95 + HA GLN 101 OK 37 97 40 96 5.4-8.9 445/462=67, 1113/3331=53...(5) HE21 GLN 101 - HA GLN 401 far 2 100 3 - 5.5-80.4 HE21 GLN 59 - HA GLN 401 far 2 99 3 - 6.4-77.3 H GLY 57 - HA GLN 401 far 2 99 3 - 6.6-83.7 H LEU 122 - HA GLN 401 far 2 81 3 - 5.3-72.0 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 7.3-14.9 H LEU 122 - HA GLN 101 far 0 81 0 - 8.1-13.3 H GLY 57 - HA GLN 101 far 0 99 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.6-2.8 2.9=100 H GLN 101 - HA GLN 401 far 5 99 5 - 3.4-81.4 H GLN 59 - HA GLN 401 far 0 93 0 - 6.0-80.3 H LEU 89 - HA GLN 101 far 0 100 0 - 6.8-15.1 H GLN 59 - HA GLN 101 far 0 93 0 - 8.2-13.8 H ALA 116 - HA GLN 101 far 0 100 0 - 8.8-14.0 H ALA 116 - HA GLN 401 far 0 100 0 - 9.8-78.6 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 4 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.2-3.6 3.6=100 H GLY 106 - HA GLN 101 far 7 96 8 - 5.7-9.2 H ALA 102 - HA GLN 401 far 5 100 5 - 3.3-79.9 H GLY 106 - HA GLN 401 far 2 96 3 - 2.6-78.2 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 6 assignments used, quality = 0.85: H VAL 104 + HA GLN 101 OK 85 90 95 99 2.8-5.2 738=82, 494/516=47...(12) H VAL 104 - HA GLN 401 far 5 90 5 - 4.5-78.8 H GLY 121 - HA GLN 401 far 0 90 0 - 7.2-72.7 H GLY 121 - HA GLN 101 far 0 90 0 - 8.0-15.2 H ARG 124 - HA GLN 101 far 0 83 0 - 8.3-15.8 H ARG 124 - HA GLN 401 far 0 83 0 - 8.9-69.5 Violated in 8 structures by 0.09 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 9 assignments used, quality = 1.00: H ARG 103 + HB3 GLN 101 OK 95 99 100 96 3.2-5.5 4.7/1214=51, 3532/1.8=46...(9) H ILE 100 + HB3 GLN 101 OK 90 100 93 97 3.9-6.1 4.5/3531=56, 3532/1.8=44...(10) H ILE 100 - HB3 GLN 401 far 5 100 5 - 4.4-78.8 H ARG 103 - HB3 GLN 401 far 2 99 3 - 5.8-77.5 QE PHE 47 - HB3 GLN 101 far 0 100 0 - 7.1-16.7 H ARG 103 - HB3 GLU 425 far 0 70 0 - 7.7-73.8 QE PHE 47 - HB3 GLU 425 far 0 71 0 - 8.2-42.0 H ARG 103 - HB3 GLU 125 far 0 70 0 - 8.3-18.6 H ILE 100 - HB3 GLU 425 far 0 72 0 - 9.3-74.0 Violated in 8 structures by 0.08 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 8 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 1.7-3.7 4.4=89, 3533/1.8=79...(15) H GLY 106 - HB3 GLU 425 far 3 53 5 - 4.9-71.8 H GLY 106 - HB3 GLN 401 far 2 83 3 - 4.3-77.4 H ALA 102 - HB3 GLN 401 far 0 100 0 - 5.8-79.3 H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.3-9.6 H GLY 106 - HB3 GLU 125 far 0 53 0 - 8.4-18.8 H ALA 102 - HB3 GLU 125 far 0 71 0 - 9.8-18.8 H ALA 102 - HB3 GLU 425 far 0 71 0 - 9.9-72.5 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 10 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.1-3.6 4.0=80, 3535/1.8=74...(18) H GLY 127 - HB3 GLU 125 poor 14 51 28 - 3.8-8.2 H GLN 59 - HB3 GLN 401 far 4 81 5 - 5.1-79.6 H GLN 101 - HB3 GLN 401 far 2 93 3 - 4.6-80.7 H GLN 59 - HB3 GLN 101 far 0 81 0 - 8.0-15.7 H GLY 127 - HB3 GLU 425 far 0 51 0 - 8.1-77.3 H LEU 89 - HB3 GLN 101 far 0 100 0 - 8.7-14.9 H GLN 101 - HB3 GLU 425 far 0 63 0 - 8.8-71.4 H GLN 59 - HB3 GLU 125 far 0 51 0 - 9.1-21.4 H ALA 116 - HB3 GLN 101 far 0 100 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 2 out of 9 assignments used, quality = 0.93: H ARG 103 + HB2 GLN 101 OK 75 99 80 95 2.4-5.8 486/3534=46, 4.7/3533=41...(11) H ILE 100 + HB2 GLN 101 OK 73 100 78 94 3.8-5.8 4.5/3535=45, 3529/1.8=30...(12) H ILE 100 - HB2 GLN 401 far 0 100 0 - 5.9-78.2 H ARG 103 - HB2 GLN 401 far 0 99 0 - 6.5-76.9 QE PHE 47 - HB2 GLN 101 far 0 100 0 - 6.5-16.3 H ARG 103 - HB2 GLU 125 far 0 82 0 - 7.7-20.0 QE PHE 47 - HB2 GLU 425 far 0 83 0 - 8.1-41.6 H ARG 103 - HB2 GLU 425 far 0 82 0 - 8.8-73.3 H ILE 100 - HB2 GLU 425 far 0 84 0 - 10.0-73.5 Violated in 16 structures by 0.47 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 8 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 95 96 100 100 1.9-4.2 4.4=79, 1214/1.8=77...(15) H GLY 106 - HB2 GLN 401 far 2 65 3 - 3.8-76.8 H GLY 106 - HB2 GLU 425 far 0 49 0 - 5.6-71.3 H ALA 102 - HB2 GLN 401 far 0 96 0 - 6.1-78.6 H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.1-9.5 H LEU 62 - HB2 GLN 401 far 0 68 0 - 8.5-81.2 H GLY 106 - HB2 GLU 125 far 0 49 0 - 8.5-19.7 H ALA 102 - HB2 GLU 125 far 0 77 0 - 8.8-20.2 Violated in 3 structures by 0.03 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 1 out of 12 assignments used, quality = 0.24: H VAL 104 + HB2 GLN 101 OK 24 81 33 93 4.2-6.3 738/3.0=49, 3356/3506=33...(13) H GLY 128 - HB2 GLU 125 lone 1 83 25 3 2.9-9.1 4.6/4074=3 H GLY 121 - HB2 GLU 125 far 0 62 0 - 5.9-12.1 H GLY 121 - HB2 GLN 401 far 0 81 0 - 6.1-71.4 H VAL 104 - HB2 GLN 401 far 0 81 0 - 6.3-77.5 H GLN 91 - HB2 GLU 425 far 0 49 0 - 7.1-60.1 H GLN 91 - HB2 GLN 101 far 0 65 0 - 7.9-12.8 H VAL 104 - HB2 GLU 125 far 0 62 0 - 8.7-17.5 H VAL 104 - HB2 GLU 425 far 0 62 0 - 9.1-72.5 H GLY 121 - HB2 GLN 101 far 0 81 0 - 9.2-17.1 H GLY 121 - HB2 GLU 425 far 0 62 0 - 9.6-76.1 H ALA 115 - HB2 GLN 101 far 0 100 0 - 9.8-14.8 Violated in 20 structures by 1.61 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 11 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-3.6 4.0=68, 3531/1.8=65...(19) H GLY 127 - HB2 GLU 125 lone 2 44 48 10 2.2-7.1 3.6/1059=9 H GLN 59 - HB2 GLN 401 far 2 60 3 - 4.2-79.1 H GLN 101 - HB2 GLN 401 far 0 78 0 - 5.7-80.1 H LEU 89 - HB2 GLN 101 far 0 97 0 - 7.5-15.8 H GLN 59 - HB2 GLU 125 far 0 44 0 - 8.0-23.1 H GLY 127 - HB2 GLU 425 far 0 44 0 - 8.3-78.2 H ALA 116 - HB2 GLN 401 far 0 95 0 - 8.7-77.3 H GLN 59 - HB2 GLN 101 far 0 60 0 - 9.8-15.8 H ALA 116 - HB2 GLN 101 far 0 95 0 - 9.8-14.8 H GLN 101 - HB2 GLU 425 far 0 59 0 - 9.9-70.9 Violated in 1 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 10 67 15 - 4.2-6.5 H ARG 103 - HA ARG 403 far 2 100 3 - 4.5-79.8 H ILE 100 - HA ARG 403 far 2 100 3 - 4.4-79.7 QE PHE 47 - HA LEU 86 far 2 63 3 - 4.7-18.5 H ILE 100 - HA ARG 103 far 0 100 0 - 6.2-8.3 QE PHE 47 - HA LEU 386 far 0 63 0 - 8.5-59.6 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 7 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.3-3.6 3.6=100 H GLY 121 - HA ARG 403 far 2 99 3 - 4.7-77.6 H ARG 124 - HA ARG 403 far 2 63 3 - 5.4-74.5 H ARG 124 - HA ARG 103 far 2 63 3 - 5.4-16.1 H VAL 104 - HA ARG 403 far 0 99 0 - 6.0-79.2 H GLY 121 - HA ARG 103 far 0 99 0 - 8.7-14.6 H LEU 73 - HA LEU 86 far 0 54 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 18 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB3 ARG 403 far 3 100 3 - 4.9-80.8 HA ARG 103 - HB2 ARG 124 far 1 46 3 - 5.0-18.0 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 5.4-11.9 HA LEU 118 - HB2 ARG 424 far 0 42 0 - 5.5-71.6 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 6.0-77.7 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 6.6-10.3 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 6.8-68.9 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 6.9-79.3 HA PRO 98 - HB3 ARG 403 far 0 81 0 - 7.2-78.4 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 7.3-13.7 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 7.8-13.8 HA ARG 103 - HB2 ARG 424 far 0 46 0 - 8.0-70.8 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.1-12.1 HA2 GLY 57 - HB3 ARG 103 far 0 68 0 - 8.2-16.6 HA GLU 67 - QB ARG 346 far 0 29 0 - 9.5-56.4 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 9.7-25.4 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 9.8-69.5 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 5 out of 13 assignments used, quality = 0.99: QQG VAL 104 + HB2 ARG 103 OK 77 90 95 89 2.4-4.8 3.2/3569=38, 4.9/443=29...(15) QD1 LEU 122 + HB2 ARG 103 OK 63 85 85 88 1.8-6.1 4007/3.4=32, 3556/1.8=21...(22) QG2 ILE 100 + HB2 ARG 103 OK 57 96 73 83 2.9-6.3 1676/3569=23, ~3549=15...(20) QD2 LEU 122 + HB2 ARG 103 OK 46 83 68 82 1.8-7.6 4008/3.4=26, ~4007=20...(19) QD1 ILE 100 + HB2 ARG 103 OK 28 99 55 52 2.4-6.4 3488/3.8=11...(12) QQG VAL 104 - HB2 ARG 403 far 9 90 10 - 1.8-31.4 QD2 LEU 118 - HB2 ARG 103 far 7 65 10 - 3.5-9.4 QD1 LEU 122 - HB2 ARG 403 far 6 85 8 - 3.4-49.9 QD1 ILE 100 - HB2 ARG 403 far 5 99 5 - 3.1-51.4 QD2 LEU 122 - HB2 ARG 403 far 4 83 5 - 2.9-48.3 QG2 ILE 100 - HB2 ARG 403 far 0 96 0 - 5.0-48.6 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 5.5-49.2 QG1 VAL 88 - HB2 ARG 103 far 0 85 0 - 8.9-16.0 Violated in 3 structures by 0.10 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 16 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.1-3.7 443/3.0=62, 4.1=60...(18) HA ARG 103 - HG3 ARG 123 far 2 98 3 - 3.9-13.9 HA LEU 118 - HG3 ARG 423 far 2 94 3 - 4.0-79.5 HA PRO 98 - HG3 ARG 423 far 2 76 3 - 3.4-77.2 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 5.0-77.7 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 5.0-10.4 HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 5.1-18.9 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 5.2-12.1 HA PRO 98 - HG3 ARG 403 far 0 81 0 - 5.4-77.4 HA ARG 103 - HG3 ARG 403 far 0 100 0 - 5.5-79.7 HA LEU 118 - HG3 ARG 403 far 0 97 0 - 5.7-79.1 HA ARG 103 - HG3 ARG 423 far 0 98 0 - 7.0-79.2 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.2-11.1 HA2 GLY 57 - HG3 ARG 403 far 0 68 0 - 7.4-78.1 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 7.6-21.7 HA2 GLY 57 - HG3 ARG 103 far 0 68 0 - 9.1-17.7 Violated in 9 structures by 0.05 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 20 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.3-4.1 3544/1.8=73, 443/448=69...(16) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.4-3.8 827/2.1=78, 4.3=54...(17) HA PRO 98 - HG2 ARG 423 far 6 74 8 - 2.3-76.5 HA ARG 103 - HG2 ARG 403 far 3 100 3 - 4.0-80.4 HA ARG 103 - HG2 ARG 123 far 2 97 3 - 4.4-14.2 HA LEU 118 - HG2 ARG 423 far 2 92 3 - 4.9-79.3 HA2 GLY 57 - HG2 ARG 423 far 2 62 3 - 4.4-77.0 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 5.3-10.4 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 5.3-78.0 HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 5.4-20.3 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.0-13.0 HA LEU 118 - HG2 ARG 403 far 0 97 0 - 6.3-79.6 HA ARG 103 - HG2 ARG 423 far 0 97 0 - 6.6-78.5 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.8-10.1 HA2 GLY 57 - HG2 ARG 403 far 0 68 0 - 7.9-78.7 HA GLU 76 - HG LEU 86 far 0 60 0 - 8.0-16.5 HA3 GLY 39 - HG LEU 86 far 0 32 0 - 8.0-21.6 HA2 GLY 57 - HG2 ARG 103 far 0 68 0 - 8.2-16.3 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 8.5-20.2 HA GLU 76 - HG LEU 386 far 0 60 0 - 9.6-77.5 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 2 out of 23 assignments used, quality = 0.70: QD1 LEU 122 + QD ARG 103 OK 45 65 80 87 1.9-7.2 2.1/4008=40, 4007=33...(20) QD2 LEU 122 + QD ARG 103 OK 44 63 85 83 1.8-8.7 2.1/4007=45, 4008=32...(18) QG2 ILE 100 - QD ARG 103 poor 19 100 23 85 3.1-6.8 3.2/3551=25...(21) QQG VAL 104 - QD ARG 103 poor 18 73 25 - 2.3-5.7 QD1 ILE 100 - QD ARG 103 poor 13 90 23 62 2.0-6.8 2732/3551=19, 2728=13...(14) QD1 LEU 122 - QD ARG 403 far 7 65 10 - 3.0-32.5 QD2 LEU 118 - QD ARG 103 far 6 85 8 - 2.8-10.6 QQG VAL 104 - QD ARG 403 far 6 73 8 - 3.5-14.9 QG2 ILE 100 - QD ARG 403 far 5 100 5 - 3.7-29.9 QD2 LEU 122 - QD ARG 403 far 5 63 8 - 3.6-32.8 QD1 ILE 100 - QD ARG 403 far 5 90 5 - 1.9-32.5 QD2 LEU 118 - QD ARG 403 far 2 85 3 - 4.1-31.0 QD2 LEU 86 - QD ARG 346 far 0 96 0 - 5.6-32.3 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 6.7-11.0 HB3 LEU 96 - QD ARG 403 far 0 73 0 - 7.4-52.4 QG1 VAL 88 - QD ARG 346 far 0 92 0 - 8.2-26.6 QG1 VAL 88 - QD ARG 103 far 0 97 0 - 8.4-15.3 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 8.5-13.8 HB3 LEU 96 - QD ARG 46 far 0 68 0 - 8.6-20.1 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 8.7-13.9 QQG VAL 104 - QD ARG 46 far 0 68 0 - 9.7-18.2 Violated in 14 structures by 1.06 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 19 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 103 - HG2 ARG 403 far 7 99 8 - 1.9-61.7 QD ARG 103 - HG2 ARG 123 far 5 94 5 - 3.7-13.0 QD ARG 103 - HG2 ARG 423 far 2 94 3 - 4.6-60.3 QD ARG 124 - HG2 ARG 103 far 1 57 3 - 4.6-18.0 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.0-8.4 HA LEU 73 - HG LEU 86 far 0 53 0 - 5.6-8.9 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 5.8-15.7 QD ARG 124 - HG2 ARG 423 far 0 52 0 - 5.9-53.4 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.0-18.2 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 6.1-10.5 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 6.8-74.3 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 7.3-15.5 QD ARG 46 - HG LEU 386 far 0 65 0 - 7.6-57.3 HD3 PRO 97 - HG2 ARG 403 far 0 92 0 - 7.8-75.9 HB2 PHE 47 - HG LEU 386 far 0 44 0 - 7.9-77.3 QD ARG 124 - HG2 ARG 403 far 0 57 0 - 8.4-53.8 HD2 ARG 108 - HG LEU 86 far 0 47 0 - 9.0-36.8 HB2 PHE 50 - HG LEU 86 far 0 62 0 - 9.7-13.8 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 21 assignments used, quality = 0.83: HA ILE 100 + HG2 ARG 103 OK 83 97 88 97 1.8-5.5 3549/1.8=64, 3551/2.5=41...(25) HA ILE 100 - HG2 ARG 123 far 9 92 10 - 3.9-14.9 QA GLY 121 - HG2 ARG 123 poor 9 67 40 34 3.1-7.0 4.5/4035=32, 4005/4038=2 QA GLY 121 - HG2 ARG 423 far 3 67 5 - 3.7-58.4 HA ILE 100 - HG2 ARG 403 far 2 97 3 - 3.2-79.5 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 5.6-77.7 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 5.6-58.7 HA GLN 105 - HG2 ARG 403 far 0 65 0 - 6.8-74.2 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 6.9-11.9 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 7.2-13.3 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.5-9.7 HA ARG 46 - HG LEU 386 far 0 47 0 - 8.4-76.7 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.9-38.2 HB3 SER 111 - HG LEU 386 far 0 63 0 - 8.9-68.5 HB3 SER 79 - HG LEU 86 far 0 65 0 - 8.9-12.4 HA PRO 112 - HG2 ARG 103 far 0 81 0 - 9.3-16.5 HA GLN 105 - HG LEU 86 far 0 36 0 - 9.5-25.9 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.8-34.8 HA GLN 105 - HG2 ARG 123 far 0 60 0 - 9.8-17.2 HA PRO 112 - HG2 ARG 403 far 0 81 0 - 10.0-71.5 HA PHE 92 - HG2 ARG 103 far 0 99 0 - 10.0-15.4 Violated in 10 structures by 0.39 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 7 assignments used, quality = 0.81: HA ILE 100 + HG3 ARG 103 OK 81 100 83 98 1.9-6.7 3548/1.8=75, 3551/2.5=47...(22) HA ILE 100 - HG3 ARG 123 poor 20 98 20 - 4.3-15.2 HA ILE 100 - HG3 ARG 403 far 2 100 3 - 1.6-78.9 HA ILE 100 - HG3 ARG 423 far 0 98 0 - 6.6-78.5 HA PRO 112 - HG3 ARG 103 far 0 63 0 - 8.1-17.1 HA PHE 92 - HG3 ARG 423 far 0 88 0 - 8.8-69.2 HA PHE 92 - HG3 ARG 103 far 0 92 0 - 9.7-16.1 Violated in 8 structures by 0.40 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 12 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 103 - HG3 ARG 403 far 5 99 5 - 3.3-61.3 QD ARG 103 - HG3 ARG 123 far 5 96 5 - 2.4-13.1 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 5.0-18.8 QD ARG 124 - HG3 ARG 423 far 0 54 0 - 5.1-53.6 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 5.3-75.0 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 5.5-60.9 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.6-9.0 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.1-17.9 HD3 PRO 97 - HG3 ARG 403 far 0 92 0 - 6.2-75.3 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 6.5-10.9 QD ARG 124 - HG3 ARG 403 far 0 57 0 - 9.6-53.4 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 12 assignments used, quality = 0.85: HA ILE 100 + QD ARG 103 OK 69 100 73 95 2.0-5.8 3548/2.5=45, 3549/2.5=44...(20) HA ARG 46 + QD ARG 46 OK 50 61 100 83 1.7-4.0 4.4=46, 2.9/661=36...(5) HA ILE 100 - QD ARG 403 far 5 100 5 - 2.9-58.4 HA GLN 71 - QD ARG 46 far 0 55 0 - 6.3-16.2 HA GLN 71 - QD ARG 346 far 0 55 0 - 7.5-60.3 HA PHE 92 - QD ARG 46 far 0 87 0 - 9.1-15.2 HD2 PRO 75 - QD ARG 346 far 0 95 0 - 9.1-63.3 HA PHE 92 - QD ARG 403 far 0 92 0 - 9.2-50.1 HD2 PRO 75 - QD ARG 46 far 0 95 0 - 9.4-16.3 HA PRO 112 - QD ARG 103 far 0 63 0 - 9.5-15.1 HA PRO 112 - QD ARG 403 far 0 63 0 - 9.9-51.4 HA PHE 92 - QD ARG 346 far 0 87 0 - 10.0-49.9 Violated in 4 structures by 0.03 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-3.9 445=85, 3544/2.5=67...(16) HA GLU 99 - QD ARG 403 far 6 76 8 - 3.4-60.4 HA ARG 103 - QD ARG 403 far 5 99 5 - 4.0-59.2 HA GLU 99 - QD ARG 103 poor 5 76 30 20 2.0-7.7 3.6/1963=9, 2031/3560=6...(4) HA LEU 118 - QD ARG 103 far 4 87 5 - 5.1-12.3 HA PRO 98 - QD ARG 103 far 2 95 3 - 4.5-9.5 HA LEU 118 - QD ARG 403 far 2 87 3 - 5.1-58.8 HA PRO 98 - QD ARG 403 far 0 95 0 - 6.7-57.0 HA PRO 98 - QD ARG 46 far 0 90 0 - 9.6-23.8 Violated in 3 structures by 0.03 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 7 out of 29 assignments used, quality = 0.93: QG2 ILE 100 + HG3 ARG 103 OK 39 100 45 86 1.8-8.0 3.2/3549=35, ~3548=21...(21) QD1 ILE 100 + HG3 ARG 123 OK 38 86 63 71 1.8-13.4 2729/2.5=43, 3484/4.0=19...(6) QD1 LEU 122 + HG3 ARG 103 OK 35 65 63 85 1.8-8.3 4007/2.5=29, ~4008=21...(18) QD2 LEU 122 + HG3 ARG 123 OK 33 59 78 71 2.3-6.6 4039/2.5=38, 5.0/3563=22...(8) QD2 LEU 122 + HG3 ARG 103 OK 31 63 63 79 2.2-10.0 ~4007=26, 4008/2.5=24...(16) QD1 LEU 122 + HG3 ARG 123 OK 25 61 63 64 3.4-6.5 5.0/3563=22, ~4039=20...(9) QQG VAL 104 + HG3 ARG 103 OK 20 73 38 74 3.0-6.2 4.9/3544=26, ~3561=16...(10) QD1 ILE 100 - HG3 ARG 103 poor 20 90 35 63 3.2-7.8 4.2/3549=28, 2728/2.5=9...(14) QG2 ILE 100 - HG3 ARG 123 far 10 98 10 - 3.4-12.4 QD2 LEU 118 - HG3 ARG 103 far 6 85 8 - 1.9-11.0 QQG VAL 104 - HG3 ARG 403 far 6 73 8 - 2.4-29.7 QG2 ILE 100 - HG3 ARG 403 far 5 100 5 - 3.0-46.7 QD1 LEU 122 - HG3 ARG 403 far 5 65 8 - 2.4-49.6 QD2 LEU 122 - HG3 ARG 403 far 5 63 8 - 2.0-49.9 QD1 ILE 100 - HG3 ARG 403 far 5 90 5 - 3.4-49.6 QD2 LEU 122 - HG3 ARG 423 far 4 59 8 - 3.7-50.0 QD1 ILE 100 - HG3 ARG 423 far 4 86 5 - 3.9-49.3 QD1 LEU 122 - HG3 ARG 423 far 3 61 5 - 2.0-49.2 QG2 ILE 100 - HG3 ARG 423 far 2 98 3 - 4.6-46.3 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.4-12.9 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 5.6-12.4 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 5.7-71.8 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 6.0-29.3 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.2-12.4 QD2 LEU 118 - HG3 ARG 423 far 0 81 0 - 6.3-47.2 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 6.6-47.9 HB3 LEU 96 - HG3 ARG 403 far 0 73 0 - 8.1-72.1 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 8.5-18.2 QG1 VAL 88 - HG3 ARG 103 far 0 97 0 - 8.6-16.7 Violated in 2 structures by 0.09 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 7 out of 28 assignments used, quality = 0.99: QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 61 96 75 85 1.8-7.3 4007/2.5=37, ~4008=18...(16) QD2 LEU 122 + HG2 ARG 103 OK 55 95 73 81 1.9-9.2 4008/2.5=32, ~4007=22...(16) QD2 LEU 122 + HG2 ARG 123 OK 52 89 78 76 1.9-6.5 4039/2.5=34, 5.0/3565=19...(10) QD1 ILE 100 + HG2 ARG 123 OK 39 97 55 74 1.9-14.4 2729/2.5=41, 631=21...(7) QD1 LEU 122 + HG2 ARG 123 OK 36 90 63 64 2.4-6.1 5.0/3565=19, ~4039=17...(10) QG2 ILE 100 + HG2 ARG 103 OK 20 85 30 80 2.2-6.8 3.2/3548=31, ~3549=19...(20) QQG VAL 104 - HG2 ARG 103 poor 20 98 20 - 3.4-6.1 QD1 ILE 100 - HG2 ARG 103 poor 17 100 28 61 2.0-7.0 4.2/3548=24, 2728/2.5=9...(14) QG2 ILE 100 - HG2 ARG 123 far 8 78 10 - 4.2-13.4 QD1 LEU 122 - HG2 ARG 403 far 7 96 8 - 2.2-50.2 QD2 LEU 122 - HG2 ARG 403 far 7 95 8 - 2.3-50.2 QD1 ILE 100 - HG2 ARG 403 far 5 100 5 - 3.9-50.1 QQG VAL 104 - HG2 ARG 403 far 5 98 5 - 2.0-30.2 QD1 LEU 122 - HG2 ARG 423 far 4 90 5 - 2.0-48.6 QD1 ILE 100 - HG2 ARG 423 far 2 97 3 - 3.0-48.7 QD2 LEU 122 - HG2 ARG 423 far 2 89 3 - 2.5-49.8 QG2 ILE 100 - HG2 ARG 403 far 2 85 3 - 4.1-47.3 QG2 ILE 100 - HG2 ARG 423 far 2 78 3 - 3.2-45.8 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 4.6-12.3 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.0-12.3 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 5.8-14.9 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.2-9.3 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 6.4-28.8 QQG VAL 104 - HG LEU 86 far 0 61 0 - 8.7-18.0 QG1 VAL 88 - HG2 ARG 103 far 0 68 0 - 8.7-16.4 QD1 LEU 122 - HG LEU 386 far 0 58 0 - 8.9-33.5 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 5 out of 30 assignments used, quality = 0.96: QD1 LEU 122 + HB3 ARG 103 OK 72 96 83 91 1.8-6.7 4007/3.4=39, 2.1/4011=18...(23) QD2 LEU 122 + HB3 ARG 103 OK 60 95 73 88 1.8-8.1 4008/3.4=32, ~4007=22...(20) QQG VAL 104 + HB3 ARG 103 OK 43 98 50 87 3.7-5.4 3.2/3567=33, 3578/3.0=31...(12) QG2 ILE 100 + HB3 ARG 103 OK 29 85 40 84 3.3-7.7 1676/4.4=20, ~3549=16...(21) QD1 ILE 100 + HB3 ARG 103 OK 22 100 45 49 1.5-7.1 3488/3.8=12, 2728/3.4=9...(11) QQG VAL 104 - HB3 ARG 403 far 7 98 8 - 1.8-30.6 QD1 LEU 122 - HB3 ARG 403 far 7 96 8 - 2.4-50.3 QD2 LEU 122 - HB3 ARG 403 far 7 95 8 - 1.7-48.7 QD1 ILE 100 - HB3 ARG 403 far 5 100 5 - 1.8-50.5 QD2 LEU 122 - HB2 ARG 124 far 5 40 13 - 2.7-8.3 QG2 ILE 100 - HB3 ARG 403 far 4 85 5 - 4.4-47.7 QD2 LEU 122 - HB2 ARG 424 far 1 40 3 - 4.5-44.5 QG2 ILE 100 - HB2 ARG 124 far 1 33 3 - 4.5-13.5 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.2-9.4 QD1 LEU 122 - HB2 ARG 424 far 0 40 0 - 5.2-42.2 QQG VAL 104 - HB2 ARG 424 far 0 43 0 - 5.7-23.1 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 5.8-13.2 QD2 LEU 86 - QB ARG 346 far 0 58 0 - 6.4-31.2 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 7.0-14.2 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 7.3-25.7 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 7.9-12.1 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 8.6-39.4 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.6-12.0 QQG VAL 104 - QB ARG 46 far 0 58 0 - 8.7-19.1 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 9.2-42.4 QG1 VAL 88 - HB3 ARG 103 far 0 68 0 - 9.2-17.0 QG2 VAL 77 - QB ARG 46 far 0 61 0 - 9.7-17.2 QG2 ILE 100 - QB ARG 46 far 0 46 0 - 9.7-18.6 Violated in 5 structures by 0.17 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 5 assignments used, quality = 0.86: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 54 68 88 90 2.6-5.6 1886=52, 1.8/1888=43...(6) HB3 LEU 62 - HA LEU 386 far 0 45 0 - 8.1-71.7 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.88: QB ALA 102 + HA ARG 103 OK 88 100 100 88 3.7-3.9 242/3.0=63, 727/3.6=38...(7) QB ALA 102 - HA ARG 403 far 5 100 5 - 4.5-50.2 HB3 LEU 118 - HA ARG 103 far 0 85 0 - 5.7-12.1 HB3 LEU 118 - HA ARG 403 far 0 85 0 - 6.1-78.0 QB ALA 55 - HA ARG 403 far 0 93 0 - 9.1-50.2 Violated in 7 structures by 0.01 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 1 out of 20 assignments used, quality = 0.69: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 2.4-3.9 827=99, 2.1/825=42...(16) QD1 LEU 122 - HA ARG 103 poor 19 85 35 65 3.2-7.4 4007/445=23, 3556/3.0=13...(12) QQG VAL 104 - HA ARG 103 far 16 90 18 - 4.1-5.1 QD2 LEU 122 - HA ARG 103 poor 15 83 30 58 3.2-8.5 4008/3552=19...(12) QD1 ILE 100 - HA ARG 403 far 5 99 5 - 2.6-50.7 QQG VAL 104 - HA ARG 403 far 5 90 5 - 3.1-30.8 QD1 ILE 100 - HA ARG 103 far 2 99 3 - 4.0-8.0 QG2 ILE 100 - HA ARG 403 far 2 96 3 - 3.3-47.9 QD1 LEU 122 - HA ARG 403 far 2 85 3 - 4.0-49.5 QD2 LEU 122 - HA ARG 403 far 2 83 3 - 4.1-47.9 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 4.7-8.1 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 4.7-10.1 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 5.3-7.7 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 5.6-13.2 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 6.7-15.8 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 6.9-48.8 QQG VAL 104 - HA LEU 86 far 0 57 0 - 7.3-15.9 QD1 LEU 122 - HA LEU 386 far 0 52 0 - 8.0-35.8 QD2 LEU 122 - HA LEU 386 far 0 50 0 - 9.3-34.1 Violated in 15 structures by 0.27 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 2 out of 12 assignments used, quality = 0.98: H ARG 103 + QD ARG 103 OK 97 97 100 100 1.8-4.5 3.0/3552=67, 3562/2.5=58...(20) H ILE 100 + QD ARG 103 OK 24 100 25 96 4.1-7.7 3.0/3551=44, ~3549=34...(18) H ILE 100 - QD ARG 403 far 7 100 8 - 5.2-57.9 H ARG 103 - QD ARG 403 far 2 97 3 - 2.7-58.0 QE PHE 47 - QD ARG 46 far 2 97 3 - 3.7-9.5 H TRP 72 - QD ARG 346 far 2 75 3 - 4.8-60.1 H TRP 72 - QD ARG 46 far 2 75 3 - 4.8-15.3 HZ2 TRP 72 - QD ARG 346 far 0 97 0 - 6.4-57.6 H GLU 67 - QD ARG 46 far 0 75 0 - 7.9-13.9 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 8.1-14.8 H GLU 67 - QD ARG 346 far 0 75 0 - 9.0-55.2 QE PHE 47 - QD ARG 346 far 0 97 0 - 9.4-35.9 Violated in 4 structures by 0.02 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 11 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 1.8-4.8 729=79, 3569/3.4=66...(16) H GLY 121 - QD ARG 403 far 7 97 8 - 4.5-59.5 H ARG 124 - QD ARG 103 far 5 71 8 - 5.0-15.0 H VAL 104 - QD ARG 403 far 5 97 5 - 4.8-57.4 H ARG 70 - QD ARG 46 far 4 87 5 - 5.7-13.3 H GLY 121 - QD ARG 103 far 2 97 3 - 5.4-12.8 H LEU 73 - QD ARG 346 far 2 87 3 - 5.8-60.9 H ARG 124 - QD ARG 403 far 0 71 0 - 6.0-56.7 H LEU 73 - QD ARG 46 far 0 87 0 - 6.4-16.3 H ARG 70 - QD ARG 346 far 0 87 0 - 6.5-57.8 H GLU 41 - QD ARG 46 far 0 88 0 - 7.2-11.1 Violated in 10 structures by 0.08 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 8 assignments used, quality = 0.84: H ARG 103 + HG3 ARG 103 OK 84 85 100 100 1.8-4.4 3.0/3544=65, 5.0=45...(17) H ILE 100 - HG3 ARG 103 poor 19 93 23 92 3.7-8.1 3.0/3549=52, ~3548=33...(16) H ILE 100 - HG3 ARG 123 far 9 89 10 - 4.8-17.6 H ILE 100 - HG3 ARG 403 far 2 93 3 - 4.3-78.4 H ARG 103 - HG3 ARG 403 far 2 85 3 - 4.7-78.4 H ARG 103 - HG3 ARG 123 far 2 81 3 - 5.0-15.5 H ILE 100 - HG3 ARG 423 far 0 89 0 - 6.0-78.1 H ARG 103 - HG3 ARG 423 far 0 81 0 - 6.9-78.0 Violated in 9 structures by 0.15 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 10 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.9-4.2 3565/1.8=79, 4048/2.5=79...(12) H ARG 123 - HG3 ARG 423 far 5 93 5 - 4.7-79.5 H ARG 123 - HG3 ARG 403 far 2 97 3 - 5.4-79.2 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.3-12.9 H ARG 123 - HG3 ARG 103 far 0 97 0 - 6.4-14.9 H LEU 118 - HG3 ARG 423 far 0 83 0 - 6.4-77.5 H LEU 118 - HG3 ARG 403 far 0 87 0 - 7.1-78.3 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.5-13.4 H ALA 61 - HG3 ARG 123 far 0 64 0 - 9.4-18.3 H ALA 61 - HG3 ARG 423 far 0 64 0 - 9.4-73.7 Violated in 2 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 4 out of 12 assignments used, quality = 0.97: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.1-4.6 3.8/448=68, 3562/1.8=64...(16) HZ2 TRP 72 + HG LEU 86 OK 58 60 98 100 1.9-5.1 194/2.1=65, 193/2.1=63...(18) HH2 TRP 72 + HG LEU 86 OK 34 44 80 97 2.4-6.1 ~194=39, ~193=38...(16) H ILE 100 + HG2 ARG 103 OK 26 93 30 93 4.7-7.6 3.0/3548=56, ~3549=37...(14) QE PHE 47 - HG LEU 86 far 9 63 15 - 4.9-16.2 H ILE 100 - HG2 ARG 123 far 7 87 8 - 4.5-17.5 H ARG 103 - HG2 ARG 403 far 2 85 3 - 4.5-79.1 H ARG 103 - HG2 ARG 123 far 2 78 3 - 5.3-15.3 H ARG 103 - HG2 ARG 423 far 0 78 0 - 5.9-77.3 H ILE 100 - HG2 ARG 403 far 0 93 0 - 6.0-79.0 QE PHE 47 - HG LEU 386 far 0 63 0 - 6.1-57.3 H ILE 100 - HG2 ARG 423 far 0 87 0 - 7.1-77.3 Violated in 0 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 11 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.8-4.3 4048/2.5=75, 4043/1.8=73...(13) H ARG 123 - HG2 ARG 103 far 5 97 5 - 5.0-13.4 H ARG 123 - HG2 ARG 403 far 2 97 3 - 4.9-79.7 H ARG 123 - HG2 ARG 423 far 2 91 3 - 4.8-79.3 H LEU 118 - HG2 ARG 403 far 0 87 0 - 6.8-78.9 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.0-12.6 H LEU 118 - HG2 ARG 423 far 0 80 0 - 7.5-76.9 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.9-12.2 H ALA 61 - HG2 ARG 423 far 0 62 0 - 8.8-73.0 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.2-19.9 H GLU 114 - HG2 ARG 103 far 0 93 0 - 10.0-18.1 Violated in 2 structures by 0.02 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 2 out of 15 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.7 3.8=93, 3568/1.8=53...(20) H ILE 100 + HB3 ARG 103 OK 22 100 28 82 4.2-8.6 3568/1.8=23, ~3549=21...(17) QE PHE 47 - QB ARG 46 far 1 56 3 - 3.1-7.6 H TRP 72 - QB ARG 46 far 1 55 3 - 5.2-13.2 H GLU 67 - QB ARG 46 far 0 29 0 - 5.9-11.8 H ARG 103 - HB3 ARG 403 far 0 100 0 - 6.0-79.5 H ILE 100 - HB3 ARG 403 far 0 100 0 - 6.6-79.5 H ARG 103 - HB2 ARG 124 far 0 46 0 - 7.3-20.0 H TRP 72 - QB ARG 346 far 0 55 0 - 7.3-58.7 QE PHE 47 - QB ARG 346 far 0 56 0 - 7.4-38.2 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 7.5-56.2 H ILE 100 - HB2 ARG 124 far 0 45 0 - 7.7-18.7 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 7.7-12.7 H GLU 67 - QB ARG 346 far 0 29 0 - 8.5-53.9 H ARG 103 - HB2 ARG 424 far 0 46 0 - 9.4-69.6 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 17 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.9-4.3 4.4=75, 3569/1.8=75...(14) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.4-4.0 4.0=93, 1339/2.5=46...(8) H GLY 121 - HB3 ARG 403 far 2 97 3 - 3.7-78.6 H VAL 104 - HB3 ARG 403 far 2 97 3 - 3.8-78.8 H ARG 124 - HB3 ARG 103 far 2 71 3 - 3.8-15.2 H ARG 124 - HB3 ARG 403 far 2 71 3 - 4.1-75.4 H GLY 121 - HB2 ARG 124 far 0 41 0 - 6.0-10.4 H ARG 124 - HB2 ARG 424 far 0 26 0 - 6.5-76.8 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.5-13.3 H ARG 70 - QB ARG 46 far 0 52 0 - 6.8-11.6 H LEU 73 - QB ARG 46 far 0 52 0 - 6.9-14.3 H ARG 70 - QB ARG 346 far 0 52 0 - 7.6-56.4 H GLU 41 - QB ARG 46 far 0 53 0 - 7.7-11.1 H VAL 104 - HB2 ARG 124 far 0 41 0 - 7.7-17.6 H GLY 121 - HB2 ARG 424 far 0 41 0 - 7.9-72.4 H LEU 73 - QB ARG 346 far 0 52 0 - 8.3-59.5 H VAL 104 - HB2 ARG 424 far 0 41 0 - 8.6-68.9 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.5 3.8=85, 3.0/443=66...(20) H ILE 100 + HB2 ARG 103 OK 43 100 55 78 3.6-7.1 ~3549=20, ~3548=19...(16) H ARG 103 - HB2 ARG 403 far 5 100 5 - 4.7-80.6 H ILE 100 - HB2 ARG 403 far 0 100 0 - 6.7-80.6 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.1-3.3 4.4=76, 3.6/443=66...(16) H VAL 104 - HB2 ARG 403 far 10 97 10 - 3.3-79.9 H GLY 121 - HB2 ARG 403 far 2 97 3 - 2.9-78.1 H ARG 124 - HB2 ARG 403 far 2 71 3 - 3.4-74.9 H ARG 124 - HB2 ARG 103 far 2 71 3 - 4.8-14.4 H GLY 121 - HB2 ARG 103 far 0 97 0 - 6.3-11.9 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 8 assignments used, quality = 0.95: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.6-5.0 3578/2.3=63, 3.0/3572=62...(15) HA LEU 118 + HA VAL 104 OK 29 73 40 99 1.8-11.2 4.0/3941=71, 3.0/3586=69...(9) HA LEU 118 - HA VAL 404 far 4 73 5 - 3.7-74.3 HA ARG 103 - HA VAL 404 far 2 93 3 - 4.0-78.6 HA GLU 99 - HA VAL 104 far 0 89 0 - 6.8-11.3 HA PRO 98 - HA VAL 104 far 0 99 0 - 8.2-10.9 HA GLU 99 - HA VAL 404 far 0 89 0 - 8.9-79.3 HA PRO 98 - HA VAL 404 far 0 99 0 - 9.5-81.2 Violated in 1 structures by 0.01 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 2 out of 8 assignments used, quality = 0.96: HE22 GLN 107 + HA VAL 104 OK 95 100 95 100 1.7-6.9 488=100, 1.7/489=97...(12) QD PHE 92 + HA VAL 104 OK 22 87 30 86 5.3-15.0 ~3580=58, 148/3590=53...(5) HZ PHE 92 - HA VAL 104 far 12 99 13 - 5.7-15.5 HE22 GLN 107 - HA VAL 404 far 8 100 8 - 5.3-77.1 HZ PHE 92 - HA VAL 404 far 2 99 3 - 6.4-78.7 HE22 GLN 59 - HA VAL 404 far 2 93 3 - 6.6-80.4 QD PHE 92 - HA VAL 404 far 2 87 3 - 6.1-56.2 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 8.9-17.2 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 4.6-5.5 486/3.0=97, 241/3.0=96...(10) H ARG 103 - HA VAL 404 far 5 97 5 - 3.3-80.7 H ILE 100 - HA VAL 104 far 2 100 3 - 6.4-9.6 H ILE 100 - HA VAL 404 far 0 100 0 - 7.8-81.9 Violated in 8 structures by 0.05 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 5 assignments used, quality = 0.99: HE21 GLN 107 + HA VAL 104 OK 95 100 95 100 1.8-7.2 489=100, 1.7/488=81...(14) H GLN 107 + HA VAL 104 OK 80 81 100 99 2.8-4.0 528=68, 4.4/3588=47...(12) H GLN 107 - HA VAL 404 far 6 81 8 - 2.0-80.6 HE21 GLN 107 - HA VAL 404 far 2 100 3 - 5.8-77.0 H SER 111 - HA VAL 104 far 0 60 0 - 7.8-11.7 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 6 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.9 3.0=100 H VAL 104 - HA VAL 404 far 5 97 5 - 3.2-81.3 H GLY 121 - HA VAL 404 far 5 97 5 - 5.1-75.1 H GLY 121 - HA VAL 104 far 0 97 0 - 5.4-12.0 H ARG 124 - HA VAL 404 far 0 71 0 - 6.1-71.8 H ARG 124 - HA VAL 104 far 0 71 0 - 6.9-13.8 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.3-3.6 3.6=100 H GLN 105 - HA VAL 404 far 10 100 10 - 3.0-79.8 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 12 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-2.7 728=97, 486/241=59...(10) H GLY 121 - HB VAL 104 far 2 97 3 - 3.9-14.3 H VAL 104 - HB VAL 404 far 2 97 3 - 4.2-80.4 H GLY 121 - HB3 PRO 98 far 2 68 3 - 4.2-22.7 H ARG 124 - HB3 PRO 398 far 1 45 3 - 5.0-73.2 H GLY 121 - HB VAL 404 far 0 97 0 - 5.7-74.3 H ARG 124 - HB3 PRO 98 far 0 45 0 - 6.5-20.9 H VAL 104 - HB3 PRO 398 far 0 68 0 - 6.7-82.0 H VAL 104 - HB3 PRO 98 far 0 68 0 - 7.1-10.2 H ARG 124 - HB VAL 104 far 0 71 0 - 7.6-14.0 H GLY 121 - HB3 PRO 398 far 0 68 0 - 8.2-76.2 H ARG 124 - HB VAL 404 far 0 71 0 - 8.4-71.0 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 7 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.5-4.2 637/728=75, 1219/1.9=74...(11) H GLN 105 - HB VAL 404 far 5 100 5 - 4.1-81.2 H GLY 39 - HB3 PRO 98 far 0 74 0 - 7.4-36.3 H GLU 60 - HB VAL 104 far 0 100 0 - 8.6-18.9 H GLN 105 - HB3 PRO 398 far 0 74 0 - 8.8-82.6 H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.0-11.6 H GLU 60 - HB3 PRO 398 far 0 74 0 - 9.3-82.3 Violated in 7 structures by 0.05 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 2 out of 10 assignments used, quality = 0.95: HA ARG 103 + QQG VAL 104 OK 92 93 100 99 4.1-5.1 4.9=51, ~241=44...(17) HA LEU 118 + QQG VAL 104 OK 40 73 70 79 1.7-10.5 3.0/3593=47, ~3586=27...(9) HA ARG 103 - QQG VAL 404 far 9 93 10 - 3.1-30.8 HA LEU 118 - QQG VAL 404 far 4 73 5 - 4.3-27.7 HA PRO 98 - QQG VAL 104 far 2 99 3 - 5.2-7.8 HA GLU 99 - QQG VAL 104 far 2 89 3 - 2.8-9.1 HA PRO 98 - QQG VAL 404 far 0 99 0 - 5.9-34.6 HA GLU 99 - QQG VAL 404 far 0 89 0 - 6.8-31.3 HA LEU 86 - QQG VAL 104 far 0 78 0 - 7.3-15.9 HA GLU 76 - QQG VAL 104 far 0 71 0 - 9.2-25.6 Violated in 17 structures by 0.46 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 8 assignments used, quality = 0.97: QD PHE 92 + QQG VAL 104 OK 81 98 85 98 2.2-9.6 148/3591=76, 2.2/3580=69...(7) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 1.8-5.0 ~489=58, 488/2.3=52...(14) H LEU 96 + QQG VAL 104 OK 60 99 63 98 3.9-8.8 1188/3591=79...(8) QD PHE 92 - QQG VAL 404 far 7 98 8 - 2.9-17.8 HE22 GLN 107 - QQG VAL 404 far 7 65 10 - 2.8-29.7 HE22 GLN 59 - QQG VAL 104 far 5 95 5 - 5.5-13.5 H LEU 96 - QQG VAL 404 far 2 99 3 - 5.8-31.8 HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 6.8-32.3 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 6 assignments used, quality = 0.87: QE PHE 92 + QQG VAL 104 OK 87 100 90 97 1.7-8.9 165/3591=84, 167/3592=65...(6) QE PHE 92 - QQG VAL 404 far 10 100 10 - 1.9-19.3 QD PHE 50 - QQG VAL 104 far 0 60 0 - 7.3-12.3 QD PHE 50 - QQG VAL 404 far 0 60 0 - 8.2-14.9 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 9.2-15.3 HD2 HIS 51 - QQG VAL 404 far 0 90 0 - 9.3-29.5 Violated in 2 structures by 0.31 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.7-3.5 3.5=100 H GLN 105 - QQG VAL 404 far 12 100 13 - 3.5-33.8 H GLU 60 - QQG VAL 104 far 0 100 0 - 6.0-14.2 H GLU 60 - QQG VAL 404 far 0 100 0 - 7.9-35.2 H CYS 69 - QQG VAL 104 far 0 98 0 - 8.1-18.6 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 10 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.7-2.9 3.2=100 H ALA 115 - QQG VAL 104 poor 18 81 23 - 3.8-10.3 H VAL 104 - QQG VAL 404 far 15 100 15 - 3.3-32.8 H GLY 121 - QQG VAL 104 far 12 100 13 - 2.8-10.8 H GLY 128 - QQG VAL 104 far 0 63 0 - 5.5-17.7 H GLY 121 - QQG VAL 404 far 0 100 0 - 5.5-28.2 H ALA 115 - QQG VAL 404 far 0 81 0 - 6.3-32.7 H ARG 70 - QQG VAL 104 far 0 99 0 - 7.1-19.7 H LEU 73 - QQG VAL 104 far 0 73 0 - 9.3-22.2 H GLY 128 - QQG VAL 404 far 0 63 0 - 9.5-20.9 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 9 assignments used, quality = 0.99: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.3-4.6 241/1.9=97, 486/3.2=86...(23) H ILE 100 + QQG VAL 104 OK 71 100 75 95 4.3-7.4 ~737=36, 234/3591=31...(20) H ARG 103 - QQG VAL 404 far 15 97 15 - 2.8-32.3 H ILE 100 - QQG VAL 404 far 5 100 5 - 6.0-33.2 QE PHE 47 - QQG VAL 104 far 0 100 0 - 6.4-15.0 H GLU 67 - QQG VAL 104 far 0 81 0 - 8.1-18.9 QE PHE 47 - QQG VAL 404 far 0 100 0 - 9.5-12.8 H TRP 72 - QQG VAL 104 far 0 81 0 - 9.5-22.0 HZ2 TRP 72 - QQG VAL 104 far 0 100 0 - 9.5-19.5 Violated in 1 structures by 0.01 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 1.7-5.4 489/2.3=83, ~488=65...(18) H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.1-4.3 528/2.3=86, 3.0/3617=59...(10) H GLN 107 - QQG VAL 404 far 12 96 13 - 1.8-32.3 HE21 GLN 107 - QQG VAL 404 far 12 96 13 - 2.7-29.6 H SER 111 - QQG VAL 104 lone 12 83 73 20 4.6-9.3 1263/1681=8, 3708/3597=6...(4) H SER 111 - QQG VAL 404 far 0 83 0 - 7.3-31.9 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.21: H LEU 122 + QQG VAL 104 OK 21 89 78 30 1.9-9.2 617/1322=10, 2.5/3609=7...(5) H LEU 122 - QQG VAL 404 far 7 89 8 - 4.1-27.7 HE21 GLN 64 - QQG VAL 104 far 0 97 0 - 9.4-15.6 Violated in 13 structures by 1.07 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.77: HB3 LEU 118 + HA VAL 104 OK 77 100 78 100 2.8-8.9 3.1/3941=80, 3.1/3938=68...(10) HB3 LEU 118 - HA VAL 404 far 8 100 8 - 1.8-75.5 QB ALA 102 - HA VAL 404 far 6 83 8 - 4.9-50.6 QB ALA 102 - HA VAL 104 far 2 83 3 - 6.2-7.0 Violated in 8 structures by 0.77 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 99 - HA VAL 404 far 2 99 3 - 5.4-60.3 HB2 PRO 126 - HA VAL 104 far 2 83 3 - 5.5-22.0 QG GLU 99 - HA VAL 104 far 0 99 0 - 7.0-12.3 HB VAL 88 - HA VAL 104 far 0 98 0 - 7.0-23.5 QG GLU 125 - HA VAL 104 far 0 63 0 - 7.8-16.1 QG GLU 125 - HA VAL 404 far 0 63 0 - 7.8-53.0 HB2 PRO 126 - HA VAL 404 far 0 83 0 - 8.6-67.3 HG3 GLU 60 - HA VAL 104 far 0 78 0 - 9.7-21.5 Violated in 20 structures by 2.70 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.97: QG GLN 107 + HA VAL 104 OK 97 100 98 100 1.7-5.6 2.3/489=78, 2.3/488=77...(12) QG GLN 107 - HA VAL 404 far 7 100 8 - 2.1-60.0 HG3 GLN 59 - HA VAL 404 far 0 96 0 - 7.8-82.1 HG2 GLU 81 - HA VAL 104 far 0 83 0 - 8.8-29.5 HG2 GLU 113 - HA VAL 104 far 0 63 0 - 10.0-16.7 Violated in 3 structures by 0.18 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 96 + HB VAL 104 OK 90 100 90 100 1.6-6.8 3591/1.9=93, 725/728=50...(13) QD1 LEU 96 - HB VAL 404 far 5 100 5 - 3.9-49.0 QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 6.7-50.0 QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 6.7-9.1 Violated in 2 structures by 0.15 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + HA VAL 104 OK 92 100 93 100 3.2-8.9 3591/2.3=100...(10) QD1 LEU 96 - HA VAL 404 far 10 100 10 - 4.7-47.8 Violated in 7 structures by 0.27 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 3 assignments used, quality = 0.88: QD1 LEU 96 + QQG VAL 104 OK 88 100 93 95 1.5-5.2 3589/1.9=42, 2.1/3592=37...(22) QD1 LEU 96 - QQG VAL 404 far 10 100 10 - 2.0-11.4 Violated in 3 structures by 0.20 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + QQG VAL 104 OK 90 100 90 100 2.0-6.1 2.1/3591=94, ~3589=52...(21) QD2 LEU 96 - QQG VAL 404 far 10 100 10 - 3.3-11.4 Violated in 4 structures by 0.22 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 2 out of 8 assignments used, quality = 0.71: HB3 LEU 118 + QQG VAL 104 OK 61 92 83 80 1.7-8.8 3586/2.3=28, 1.8/3595=24...(12) QB ALA 102 + QQG VAL 104 OK 27 100 30 89 3.6-5.7 2.1/1586=44, 727/3.2=31...(11) QB ALA 102 - QQG VAL 404 far 5 100 5 - 3.6-10.3 HB3 LEU 118 - QQG VAL 404 far 5 92 5 - 2.3-28.5 QB ALA 55 - QQG VAL 104 far 0 87 0 - 7.1-12.6 QB ALA 55 - QQG VAL 404 far 0 87 0 - 7.6-15.0 QB ALA 42 - QQG VAL 104 far 0 99 0 - 9.7-20.6 Violated in 9 structures by 0.36 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 2 out of 22 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 OK 27 60 68 68 2.4-4.8 3.0/3578=19, 3569/3.2=15...(13) HB3 GLN 101 - QQG VAL 104 poor 18 90 25 80 2.9-6.6 3.0/3596=26, 3.0/3597=20...(16) HB VAL 104 - QQG VAL 404 far 10 100 10 - 2.4-33.8 HB2 PRO 109 - QQG VAL 104 lone 7 73 58 17 1.9-8.4 3.0/3597=11, 2.3/3595=5 HB2 ARG 103 - QQG VAL 404 far 6 60 10 - 1.8-31.4 HB3 GLN 101 - QQG VAL 404 far 2 90 3 - 2.1-34.1 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 4.8-9.4 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 5.0-30.8 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 5.1-16.7 QB ARG 123 - QQG VAL 104 far 0 99 0 - 5.6-11.1 QG PRO 75 - QQG VAL 104 far 0 83 0 - 5.9-19.7 QB ARG 70 - QQG VAL 104 far 0 96 0 - 6.2-18.6 QB ARG 123 - QQG VAL 404 far 0 99 0 - 6.3-13.9 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 6.4-15.0 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 7.1-34.6 HB2 GLU 53 - QQG VAL 404 far 0 99 0 - 8.3-35.1 HB3 PRO 126 - QQG VAL 404 far 0 92 0 - 8.4-22.1 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 8.7-13.9 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 8.9-18.3 HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 8.9-29.9 QB GLU 76 - QQG VAL 104 far 0 73 0 - 9.0-23.4 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 25 assignments used, quality = 0.98: QB GLN 105 + QQG VAL 104 OK 94 99 98 97 2.6-4.6 2.5/3601=51, 3600=50...(10) HB2 LEU 118 + QQG VAL 104 OK 53 85 78 80 2.9-9.9 1.8/3593=46, ~3586=23...(9) HG2 PRO 109 + QQG VAL 104 OK 20 100 75 27 1.9-7.1 2.3/3597=18, 2.3/3594=3...(5) HB3 PRO 58 - QQG VAL 104 far 11 65 18 - 3.9-11.9 HB2 PRO 112 - QQG VAL 104 far 5 100 5 - 2.9-11.8 QB GLN 105 - QQG VAL 404 far 5 99 5 - 4.0-19.8 HB2 LEU 118 - QQG VAL 404 far 4 85 5 - 3.2-27.9 HG2 PRO 109 - QQG VAL 404 far 2 100 3 - 4.7-30.9 QB GLU 85 - QQG VAL 104 far 2 81 3 - 4.6-14.6 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 4.8-8.7 QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.8-10.3 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 5.2-34.3 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 5.5-33.8 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 5.7-10.2 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 5.8-16.3 QB GLN 59 - QQG VAL 104 far 0 99 0 - 5.8-13.5 HG3 PRO 98 - QQG VAL 404 far 0 100 0 - 5.9-33.0 QB GLN 59 - QQG VAL 404 far 0 99 0 - 6.5-18.6 QB GLU 114 - QQG VAL 404 far 0 96 0 - 6.6-16.9 QB PRO 75 - QQG VAL 104 far 0 95 0 - 6.9-19.6 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 7.9-35.8 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 8.7-31.5 QB GLU 85 - QQG VAL 404 far 0 81 0 - 8.9-13.7 QB GLU 67 - QQG VAL 104 far 0 83 0 - 8.9-18.5 HB3 PRO 38 - QQG VAL 104 far 0 78 0 - 9.1-28.3 Violated in 8 structures by 0.16 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 13 assignments used, quality = 0.74: HG2 GLN 101 + QQG VAL 104 OK 74 100 78 95 1.8-6.3 3324/3591=46...(16) HB2 PRO 58 - QQG VAL 104 poor 18 73 25 - 3.4-11.0 HG2 GLN 101 - QQG VAL 404 far 5 100 5 - 3.9-34.8 HB2 PRO 58 - QQG VAL 404 far 4 73 5 - 4.9-33.8 HG2 GLU 114 - QQG VAL 104 far 2 81 3 - 4.7-10.0 HG2 GLU 85 - QQG VAL 104 far 2 81 3 - 5.0-16.9 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 5.5-14.8 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 5.9-9.5 HB2 PRO 98 - QQG VAL 404 far 0 57 0 - 6.9-33.3 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 9.0-32.5 HG2 GLU 85 - QQG VAL 404 far 0 81 0 - 9.2-26.0 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 9.5-34.8 HG2 GLU 76 - QQG VAL 104 far 0 87 0 - 9.7-27.1 Violated in 13 structures by 0.69 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.90: HA GLN 101 + QQG VAL 104 OK 82 87 95 99 1.7-4.8 3598/1.9=51, 738/3.2=46...(20) HD3 PRO 109 + QQG VAL 104 OK 44 83 85 62 1.8-6.0 4.8/3629=30, 3.8/3634=24...(8) HA GLN 101 - QQG VAL 404 far 11 87 13 - 3.1-34.6 HD3 PRO 109 - QQG VAL 404 far 6 83 8 - 4.3-32.4 Violated in 3 structures by 0.05 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.80: HA GLN 101 + HB VAL 104 OK 80 87 93 99 1.9-5.1 738/728=66, 3597/1.9=57...(14) HD3 PRO 109 - HB VAL 104 poor 9 83 25 41 4.5-7.8 3597/1.9=31, ~3595=7...(6) HA GLN 101 - HB VAL 404 far 4 87 5 - 3.1-80.1 HA GLN 101 - HB3 PRO 398 far 0 58 0 - 6.5-81.4 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.7-9.2 HD3 PRO 109 - HB VAL 404 far 0 83 0 - 6.8-78.0 Violated in 6 structures by 0.15 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 3 out of 31 assignments used, quality = 0.86: HB3 LEU 96 + HG2 GLN 101 OK 54 62 88 100 2.4-5.0 ~4090=23, ~4092=23...(37) QD1 LEU 93 + QG GLN 105 OK 50 68 80 92 1.8-10.3 1224/2.3=40, 1230/2.3=30...(10) QG2 ILE 100 + HG2 GLN 101 OK 38 64 70 84 2.7-6.6 1677/4.7=26, 1675/3.5=19...(18) QD1 LEU 93 - HG2 GLN 101 poor 13 39 33 - 1.9-8.9 QD1 ILE 100 - HG2 GLN 101 poor 13 34 38 - 1.5-7.5 QG2 ILE 100 - HG2 GLN 401 far 5 64 8 - 1.7-50.2 HB3 LEU 96 - QG GLN 105 far 2 97 3 - 4.6-11.1 QD1 LEU 118 - QG GLN 105 far 2 76 3 - 3.4-10.1 QD1 LEU 93 - QG GLN 405 far 2 68 3 - 3.4-32.1 QD1 ILE 100 - HG2 GLN 401 far 2 34 5 - 3.3-48.6 QD1 ILE 100 - QG GLN 405 far 2 60 3 - 4.1-30.9 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 4.9-9.3 QD1 LEU 118 - QG GLN 405 far 0 76 0 - 5.5-28.4 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 5.6-10.3 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 5.7-9.8 QG1 VAL 88 - QG GLN 405 far 0 100 0 - 5.8-31.7 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 5.8-15.9 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 5.9-32.3 HB3 LEU 96 - HG2 GLN 401 far 0 62 0 - 6.1-80.7 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.3-14.4 HB3 LEU 96 - QG GLN 405 far 0 97 0 - 6.4-60.8 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 6.5-45.8 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 6.7-12.8 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 6.9-11.9 QD2 LEU 118 - QG GLN 405 far 0 99 0 - 7.1-27.6 QD2 LEU 86 - QG GLN 105 far 0 85 0 - 7.6-19.1 QD1 LEU 93 - HG2 GLN 401 far 0 39 0 - 8.1-48.3 QD2 LEU 118 - HG2 GLN 401 far 0 66 0 - 8.2-44.9 QG2 VAL 77 - QG GLN 105 far 0 76 0 - 8.4-26.7 QG1 VAL 77 - QG GLN 105 far 0 99 0 - 9.1-28.8 Violated in 3 structures by 0.02 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 15 assignments used, quality = 0.57: QQG VAL 104 + QB GLN 105 OK 57 60 100 95 2.6-4.6 3.5/1216=52, 4.5=45...(10) QQG VAL 104 - QB GLN 405 far 5 60 8 - 4.0-19.8 HB3 LEU 96 - QB GLN 405 far 2 85 3 - 4.6-58.9 QD1 ILE 100 - QB GLN 405 far 2 81 3 - 3.2-32.5 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 5.2-8.6 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 5.6-9.5 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 5.7-11.2 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 5.7-9.5 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 5.7-33.9 QG1 VAL 88 - QB GLN 405 far 0 99 0 - 6.2-30.2 QD2 LEU 118 - QB GLN 405 far 0 93 0 - 6.2-29.2 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 7.0-16.8 QD2 LEU 86 - QB GLN 105 far 0 97 0 - 7.3-20.1 QG1 VAL 77 - QB GLN 105 far 0 100 0 - 8.3-29.9 QG2 VAL 77 - QB GLN 105 far 0 92 0 - 9.0-27.8 Violated in 16 structures by 0.28 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 13 assignments used, quality = 0.95: QQG VAL 104 + HA GLN 105 OK 95 100 100 95 2.7-3.7 1219/3.0=50, 4.7=43...(11) QQG VAL 104 - HA GLN 405 far 5 100 5 - 4.4-33.8 QD2 LEU 122 - HA GLN 105 far 2 100 3 - 5.0-11.4 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 5.3-10.4 QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.7-10.2 QD1 ILE 100 - HA GLN 405 far 0 98 0 - 5.8-47.3 QD1 LEU 122 - HA GLN 405 far 0 100 0 - 6.5-44.4 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 6.6-10.8 QG2 ILE 100 - HA GLN 405 far 0 60 0 - 7.3-48.9 QD2 LEU 86 - HA GLN 105 far 0 85 0 - 7.7-22.8 QD2 LEU 122 - HA GLN 405 far 0 100 0 - 7.7-42.7 QG2 VAL 77 - HA GLN 105 far 0 92 0 - 8.2-31.2 Violated in 1 structures by 0.01 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.6-2.8 3.0=100 H GLN 105 - HA GLN 405 far 3 100 3 - 4.1-78.9 H GLU 60 - HA GLN 405 far 0 100 0 - 9.3-80.6 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 3 assignments used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.6 3.2=100 H GLN 105 - QB GLN 405 far 2 99 3 - 4.1-61.0 H GLU 60 - QB GLN 405 far 0 99 0 - 6.9-62.3 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 6 assignments used, quality = 0.86: H VAL 104 + QB GLN 105 OK 86 89 100 97 4.0-5.2 494/1216=79, 3.2/3600=72...(5) H VAL 104 - QB GLN 405 far 4 89 5 - 4.3-59.8 H ARG 124 - QB GLN 105 far 2 85 3 - 4.4-16.4 H GLY 121 - QB GLN 405 far 0 89 0 - 7.4-54.2 H ARG 124 - QB GLN 405 far 0 85 0 - 7.5-51.5 H GLY 121 - QB GLN 105 far 0 89 0 - 8.1-14.9 Violated in 18 structures by 0.26 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 8 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 1.9-4.0 1215=97, 1216/2.1=85...(11) H GLN 105 - HG2 GLN 101 poor 13 65 20 - 3.2-9.2 H GLN 105 - QG GLN 405 far 5 99 5 - 3.0-59.0 H GLU 60 - HG2 GLN 401 far 0 66 0 - 6.1-82.6 H GLU 60 - QG GLN 405 far 0 99 0 - 6.5-60.5 H GLN 105 - HG2 GLN 401 far 0 65 0 - 7.2-80.2 H GLY 39 - HG2 GLN 101 far 0 66 0 - 7.3-33.4 H GLU 60 - HG2 GLN 101 far 0 66 0 - 8.2-17.2 Violated in 5 structures by 0.04 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 20 assignments used, quality = 0.75: QG GLN 105 + QA GLY 106 OK 75 87 100 87 2.7-5.4 460/4.4=54, 2.1/461=27...(7) QG GLN 105 - QA GLY 406 far 4 87 5 - 4.5-39.4 HG2 GLN 101 - QA GLY 406 far 2 99 3 - 4.9-57.9 HG2 GLU 85 - QA GLY 106 far 2 99 3 - 6.4-25.3 HB2 PRO 58 - QA GLY 406 far 2 97 3 - 6.3-58.6 HG2 GLU 114 - QA GLY 421 far 2 67 3 - 5.6-49.0 HB2 PRO 58 - QA GLY 121 far 2 64 3 - 4.5-16.7 HB2 PRO 98 - QA GLY 121 far 1 56 3 - 5.8-20.6 HB2 PRO 98 - QA GLY 421 far 1 56 3 - 6.0-56.4 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 6.5-52.8 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 6.8-11.7 QG GLN 105 - QA GLY 421 far 0 55 0 - 7.3-33.8 HG2 GLN 101 - QA GLY 421 far 0 67 0 - 7.5-52.2 HG3 GLU 60 - QA GLY 406 far 0 63 0 - 8.3-57.6 QG GLN 105 - QA GLY 121 far 0 55 0 - 8.3-14.6 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 8.3-13.4 HG2 GLU 60 - QA GLY 406 far 0 73 0 - 8.9-56.9 HB2 PRO 98 - QA GLY 406 far 0 89 0 - 9.3-61.7 HB2 PRO 58 - QA GLY 106 far 0 97 0 - 9.4-16.7 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.9-14.3 Violated in 10 structures by 0.13 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 2 out of 28 assignments used, quality = 0.80: HG LEU 122 + QA GLY 121 OK 69 69 100 100 4.1-5.5 4003=99, 1324/2.5=94...(18) HG LEU 118 + QA GLY 121 OK 36 69 63 84 4.8-6.9 ~3907=43, 3913/2.5=39...(6) HB3 ARG 103 - QA GLY 106 poor 11 73 43 36 4.9-7.3 ~530=34, 3556/3609=3 HB VAL 104 - QA GLY 106 far 9 71 13 - 6.2-7.1 HB VAL 104 - QA GLY 406 far 5 71 8 - 1.5-59.3 HG LEU 122 - QA GLY 421 far 5 69 8 - 3.0-58.0 HB3 GLU 125 - QA GLY 406 far 5 100 5 - 2.8-52.7 HG LEU 122 - QA GLY 106 far 5 99 5 - 4.3-12.2 HB3 ARG 103 - QA GLY 421 far 4 44 10 - 4.1-57.0 HB3 ARG 103 - QA GLY 406 far 4 73 5 - 5.7-58.2 HB3 GLU 81 - QA GLY 106 far 2 100 3 - 5.5-27.5 HG LEU 122 - QA GLY 406 far 2 99 3 - 5.9-55.7 HG LEU 118 - QA GLY 106 far 2 99 3 - 6.3-10.3 HB3 GLN 101 - QA GLY 406 far 2 97 3 - 2.9-57.1 HB2 LEU 93 - QA GLY 406 far 2 97 3 - 4.3-52.4 HB VAL 104 - QA GLY 121 far 2 43 5 - 4.3-13.7 HG LEU 118 - QA GLY 421 far 2 69 3 - 3.7-53.9 HB3 GLU 125 - QA GLY 121 lone 1 69 73 2 2.0-10.4 1337/3613=1 HB VAL 104 - QA GLY 421 far 1 43 3 - 6.3-53.2 HB3 GLN 101 - QA GLY 421 far 0 65 0 - 6.4-51.2 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.6-12.0 HB2 LEU 93 - QA GLY 421 far 0 65 0 - 6.8-46.3 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 7.0-16.5 HG LEU 118 - QA GLY 406 far 0 99 0 - 7.0-57.3 HB3 GLU 125 - QA GLY 421 far 0 69 0 - 7.4-59.4 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.5-10.6 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 8.4-18.8 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 9.7-56.9 Violated in 5 structures by 0.01 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 12 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 4.9-5.7 1327/2.5=94, ~1326=88...(15) HB3 LEU 122 - QA GLY 106 far 10 78 13 - 2.0-11.0 HB3 LEU 122 - QA GLY 406 far 4 78 5 - 5.1-54.3 HB3 LEU 122 - QA GLY 421 far 4 48 8 - 5.0-58.8 HG12 ILE 100 - QA GLY 406 far 2 93 3 - 5.8-60.2 QB ALA 95 - QA GLY 406 far 2 81 3 - 6.7-26.8 QB ALA 95 - QA GLY 421 far 1 50 3 - 6.8-22.3 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 7.3-16.9 HG12 ILE 100 - QA GLY 421 far 0 61 0 - 8.1-54.5 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.0-12.5 QG ARG 74 - QA GLY 106 far 0 100 0 - 9.2-31.0 QB ALA 95 - QA GLY 121 far 0 50 0 - 9.5-16.4 Violated in 19 structures by 0.23 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 4 out of 26 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.0-5.2 3601/4.4=68, ~528=58...(11) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.2-5.7 3995/2.5=93, 2.1/4003=91...(17) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 4.4-5.7 2.1/4003=91, 3991/2.5=88...(17) QQG VAL 104 + QA GLY 121 OK 26 65 53 76 2.9-10.2 3585/2.5=71, 1322/2.5=14 QQG VAL 104 - QA GLY 406 far 15 97 15 - 2.6-17.3 QG2 ILE 100 - QA GLY 121 far 8 55 15 - 6.2-13.4 QD1 LEU 122 - QA GLY 421 far 8 62 13 - 1.9-30.1 QD1 ILE 100 - QA GLY 121 poor 8 70 35 31 5.6-14.1 ~1675=13, 3484/4.4=11...(4) QD2 LEU 122 - QA GLY 421 far 6 61 10 - 3.8-32.1 QQG VAL 104 - QA GLY 421 far 5 65 8 - 5.4-12.7 QD1 LEU 122 - QA GLY 406 far 5 95 5 - 6.3-30.8 QD2 LEU 122 - QA GLY 406 far 5 93 5 - 5.3-29.3 QG2 ILE 100 - QA GLY 421 far 3 55 5 - 6.1-27.6 QD1 ILE 100 - QA GLY 406 far 2 100 3 - 5.3-33.3 QD1 ILE 100 - QA GLY 106 far 2 100 3 - 6.3-10.4 QD1 LEU 122 - QA GLY 106 lone 1 95 33 4 2.6-9.5 3556/3607=2, 1240/506=1 QD2 LEU 122 - QA GLY 106 lone 1 93 23 3 2.7-10.5 4011/3607=2 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 6.7-10.9 QG2 ILE 100 - QA GLY 406 far 0 87 0 - 6.9-32.5 QD1 ILE 100 - QA GLY 421 far 0 70 0 - 7.2-30.2 QG1 VAL 88 - QA GLY 406 far 0 71 0 - 7.6-27.4 QG1 VAL 88 - QA GLY 106 far 0 71 0 - 8.6-19.4 QG2 VAL 77 - QA GLY 106 far 0 100 0 - 8.7-28.2 QG1 VAL 77 - QA GLY 106 far 0 81 0 - 8.8-29.4 QD2 LEU 86 - QA GLY 106 far 0 99 0 - 8.9-23.1 QG1 VAL 88 - QA GLY 421 far 0 43 0 - 9.0-22.4 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 4 assignments used, quality = 0.00: HA PRO 97 - QA GLY 421 far 1 46 3 - 5.6-53.1 HA PRO 97 - QA GLY 406 far 0 76 0 - 8.0-58.6 HA HIS 51 - QA GLY 421 far 0 55 0 - 8.7-47.2 HA PRO 97 - QA GLY 121 far 0 46 0 - 10.0-20.9 Violated in 20 structures by 8.08 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 11 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.2-2.9 2.7=100 HE21 GLN 107 + QA GLY 106 OK 69 87 85 93 2.2-6.8 ~1232=45, 506=45...(8) HE21 GLN 107 - QA GLY 406 far 7 87 8 - 3.3-57.0 H GLN 107 - QA GLY 406 far 5 99 5 - 3.6-59.7 H GLN 107 - QA GLY 421 far 3 69 5 - 4.0-53.2 HE21 GLN 107 - QA GLY 421 far 3 55 5 - 1.8-56.1 H SER 111 - QA GLY 421 far 2 61 3 - 5.7-48.2 HE21 GLN 107 - QA GLY 121 far 1 55 3 - 4.2-12.1 H GLN 107 - QA GLY 121 far 0 69 0 - 6.5-12.1 H SER 111 - QA GLY 406 far 0 93 0 - 6.7-54.7 H SER 111 - QA GLY 106 far 0 93 0 - 8.7-12.2 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 8 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.7-2.9 2.5=100 H LEU 122 - QA GLY 406 far 5 100 5 - 4.1-54.6 H LEU 122 - QA GLY 106 far 2 100 3 - 5.0-12.4 H LEU 122 - QA GLY 421 far 2 70 3 - 4.1-58.5 HE21 GLN 101 - QA GLY 406 far 2 63 3 - 4.4-55.8 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 6.5-13.4 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 7.4-50.0 HE21 GLN 101 - QA GLY 121 far 0 37 0 - 8.9-18.5 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 16 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 5 39 80 16 2.6-6.9 1337/4003=13...(3) H ARG 124 - QA GLY 406 far 3 65 5 - 3.2-52.4 H VAL 104 - QA GLY 406 far 2 98 3 - 3.2-60.6 H GLY 121 - QA GLY 406 far 2 98 3 - 4.0-55.2 H GLY 121 - QA GLY 421 far 2 66 3 - 4.6-57.8 H ARG 124 - QA GLY 106 far 2 65 3 - 4.7-16.1 H VAL 104 - QA GLY 106 far 0 98 0 - 5.3-6.3 H ALA 115 - QA GLY 421 far 0 37 0 - 5.4-50.6 H VAL 104 - QA GLY 421 far 0 66 0 - 5.6-54.5 H ARG 124 - QA GLY 421 far 0 39 0 - 5.6-58.9 H VAL 104 - QA GLY 121 far 0 66 0 - 6.0-12.6 H GLY 121 - QA GLY 106 far 0 98 0 - 6.9-13.6 H ALA 115 - QA GLY 406 far 0 63 0 - 7.4-56.9 H ALA 115 - QA GLY 106 far 0 63 0 - 8.2-12.5 H ALA 115 - QA GLY 121 far 0 37 0 - 9.2-10.7 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 7 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.2-4.7 597/2.5=96, 594/2.5=79, ~614=47 H ASP 120 - QA GLY 421 far 3 66 5 - 3.6-56.0 H ASP 120 - QA GLY 406 far 2 98 3 - 6.2-57.4 H ASP 120 - QA GLY 106 far 0 98 0 - 7.3-13.7 H ALA 55 - QA GLY 421 far 0 70 0 - 9.2-54.8 H ALA 55 - QA GLY 121 far 0 70 0 - 9.3-19.4 H ALA 55 - QA GLY 406 far 0 100 0 - 9.5-59.9 Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 13 assignments used, quality = 0.99: QD1 LEU 118 + QB GLN 107 OK 94 99 95 100 1.5-4.9 3935=99, 2.1/3933=70...(13) QD2 LEU 118 + QB GLN 107 OK 88 97 90 100 1.7-5.2 3933=97, 2.1/3935=74...(13) QG2 ILE 100 - QB GLN 107 far 12 71 18 - 4.5-11.7 QD1 LEU 93 - QB GLN 107 poor 7 97 23 32 3.2-13.7 3275/3616=29, 1251/4.0=4 QD2 LEU 118 - QB GLN 407 far 5 97 5 - 4.6-30.4 QD1 LEU 93 - QB GLN 407 far 2 97 3 - 4.6-26.1 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 5.5-19.5 QD1 LEU 118 - QB GLN 407 far 0 99 0 - 5.8-31.2 QG1 VAL 77 - QB GLN 107 far 0 78 0 - 6.1-29.2 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 7.8-15.8 QG1 VAL 88 - QB GLN 407 far 0 87 0 - 7.9-25.9 HB3 LEU 96 - QB GLN 407 far 0 100 0 - 8.6-53.7 Violated in 5 structures by 0.18 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.64: HD3 PRO 109 + QB GLN 107 OK 64 73 98 90 1.8-6.1 529/3.3=66, 3.8/468=34...(8) HD3 PRO 109 - QB GLN 407 far 6 73 8 - 2.4-54.2 HA ARG 70 - QB GLN 107 far 0 99 0 - 7.7-31.2 Violated in 5 structures by 0.19 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 1 out of 41 assignments used, quality = 0.24: QQG VAL 104 + HA GLN 107 OK 24 98 40 62 3.7-6.2 1235/3.0=22, ~528=19...(7) QQG VAL 104 - HA ARG 108 poor 14 57 50 48 2.5-7.2 3629/3.4=37, 3597/3.8=12...(4) QQG VAL 104 - HA GLN 407 far 7 98 8 - 1.7-30.7 QQG VAL 104 - HA ARG 408 far 3 57 5 - 3.3-33.1 QD2 LEU 122 - HA GLN 107 far 2 95 3 - 4.6-11.7 QG1 VAL 77 - HA ARG 108 far 1 41 3 - 4.3-35.8 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 5.0-14.3 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 5.0-10.4 QG1 VAL 88 - HA ARG 108 far 0 34 0 - 5.5-25.3 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 5.6-7.8 QG2 VAL 77 - HA ARG 108 far 0 60 0 - 5.6-35.5 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 5.7-12.8 QD1 LEU 122 - HA GLN 407 far 0 96 0 - 5.9-47.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 6.4-13.2 QD1 ILE 100 - HA ARG 108 far 0 61 0 - 6.5-14.1 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 6.6-15.3 QG1 VAL 88 - HA GLN 107 far 0 68 0 - 6.7-21.7 QD2 LEU 122 - HA GLN 407 far 0 95 0 - 6.7-46.2 QG1 VAL 88 - HA ARG 408 far 0 34 0 - 7.2-44.9 QD1 LEU 122 - HA ARG 408 far 0 54 0 - 7.3-43.5 QD1 ILE 100 - HA GLN 107 far 0 100 0 - 7.3-12.3 QG1 VAL 77 - HA GLN 107 far 0 78 0 - 7.5-33.9 QD2 LEU 122 - HA ARG 408 far 0 53 0 - 7.7-41.8 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 7.7-11.6 QQG VAL 104 - HA ALA 61 far 0 93 0 - 8.1-14.3 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 8.2-13.5 QG2 VAL 77 - HA GLN 107 far 0 100 0 - 8.3-33.0 QD1 ILE 100 - HA ALA 361 far 0 96 0 - 8.4-45.9 QQG VAL 104 - HA ALA 361 far 0 93 0 - 8.4-32.6 QD1 LEU 122 - HA ALA 361 far 0 90 0 - 8.9-42.9 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 8.9-51.4 QD2 LEU 86 - HA ARG 108 far 0 57 0 - 8.9-29.8 QD2 LEU 122 - HA ALA 361 far 0 88 0 - 9.0-41.2 QG2 ILE 100 - HA ALA 361 far 0 78 0 - 9.0-47.6 QD1 ILE 100 - HA ARG 408 far 0 61 0 - 9.2-46.3 QD1 ILE 100 - HA GLN 407 far 0 100 0 - 9.2-50.5 QG2 ILE 100 - HA ARG 408 far 0 45 0 - 9.3-48.1 QG1 VAL 88 - HA GLN 407 far 0 68 0 - 9.8-42.1 QD2 LEU 86 - HA GLN 107 far 0 98 0 - 10.0-26.9 Violated in 20 structures by 1.61 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 14 assignments used, quality = 1.00: QD2 LEU 118 + QG GLN 107 OK 94 97 98 99 1.8-4.0 3934=67, 3933/2.1=57...(15) QD1 LEU 118 + QG GLN 107 OK 94 99 95 100 1.6-4.5 3936=69, 3935/2.1=62...(16) QD1 LEU 93 - QG GLN 107 far 10 97 10 - 2.9-12.9 QG2 ILE 100 - QG GLN 107 far 5 71 8 - 4.7-11.9 QD1 LEU 118 - QG GLN 407 far 5 99 5 - 4.4-32.6 QD2 LEU 118 - QG GLN 407 far 5 97 5 - 4.3-31.9 QG1 VAL 88 - QG GLN 107 far 0 87 0 - 5.1-18.6 QD1 LEU 93 - QG GLN 407 far 0 97 0 - 5.7-27.5 QG1 VAL 77 - QG GLN 107 far 0 78 0 - 7.0-28.3 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 7.3-15.1 HB3 LEU 96 - QG GLN 407 far 0 100 0 - 8.2-55.4 QG2 ILE 100 - QG GLN 407 far 0 71 0 - 8.8-32.5 QG1 VAL 88 - QG GLN 407 far 0 87 0 - 9.0-27.4 Violated in 4 structures by 0.20 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - QG GLN 107 far 9 63 15 - 4.6-10.9 QD1 LEU 96 - QG GLN 407 far 2 63 3 - 5.1-30.5 Violated in 20 structures by 2.02 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 8 assignments used, quality = 0.00: HD3 PRO 75 - HA ARG 108 far 3 55 5 - 3.8-40.9 QD ARG 74 - HA ARG 108 far 2 74 3 - 4.2-39.4 QD ARG 124 - HA GLN 407 far 0 69 0 - 5.8-49.4 HD3 PRO 75 - HA GLN 107 far 0 76 0 - 6.0-36.7 QD ARG 124 - HA GLN 107 far 0 69 0 - 6.7-19.3 QD ARG 74 - HA GLN 107 far 0 96 0 - 7.1-36.4 QD ARG 124 - HA ARG 408 far 0 49 0 - 7.9-44.7 QD ARG 124 - HA ARG 108 far 0 49 0 - 9.5-20.6 Violated in 19 structures by 6.19 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-3.4 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.5-4.1 3.9=100 HE21 GLN 107 - QB GLN 407 far 4 85 5 - 4.5-57.2 H GLN 107 - QB GLN 407 far 2 100 3 - 2.2-57.8 H SER 111 - QB GLN 407 far 2 95 3 - 2.4-52.9 H SER 111 - QB GLN 107 far 2 95 3 - 4.2-8.7 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.41: H LEU 118 + QB GLN 107 OK 41 89 50 92 4.7-8.9 3921/3935=72, 3916/3933=72 H LEU 118 - QB GLN 407 far 2 89 3 - 5.8-57.0 H GLU 114 - QB GLN 407 far 2 81 3 - 5.4-54.4 H GLU 114 - QB GLN 107 far 2 81 3 - 5.8-10.9 H GLU 85 - QB GLN 107 far 0 78 0 - 8.1-27.0 H GLN 82 - QB GLN 107 far 0 100 0 - 8.5-29.2 Violated in 20 structures by 2.03 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 3 out of 12 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.3-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 62 85 88 83 1.6-5.5 508=37, 1.7/504=31...(8) H GLN 107 + HA ARG 108 OK 46 60 83 94 4.2-5.6 491/2.9=60, 529/3.8=38...(11) HE21 GLN 107 - HA ARG 108 poor 14 45 30 - 2.6-8.6 H SER 111 - HA ARG 108 far 8 53 15 - 4.2-6.6 H GLN 107 - HA GLN 407 far 5 100 5 - 2.5-78.0 HE21 GLN 107 - HA GLN 407 far 4 85 5 - 2.8-77.7 H SER 111 - HA GLN 407 far 2 95 3 - 4.8-72.5 H GLN 107 - HA ARG 408 far 1 60 3 - 3.9-76.1 HE21 GLN 107 - HA ARG 408 far 1 45 3 - 4.5-72.4 H SER 111 - HA ARG 408 far 0 53 0 - 6.2-75.9 H SER 111 - HA GLN 107 far 0 95 0 - 6.4-10.8 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 6 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.1-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 100 1.7-3.9 1232=94, 1233/2.1=73...(13) H GLN 107 - QG GLN 407 far 7 95 8 - 1.9-59.4 HE21 GLN 107 - QG GLN 407 far 2 97 3 - 4.0-59.1 H SER 111 - QG GLN 407 far 2 81 3 - 3.1-54.5 H SER 111 - QG GLN 107 far 2 81 3 - 3.9-10.2 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 2 assignments used, quality = 0.00: H GLU 85 - QG GLN 107 far 0 100 0 - 7.8-26.3 H GLN 82 - QG GLN 107 far 0 87 0 - 9.5-28.4 Violated in 20 structures by 9.27 A. 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 ARG 74 - QG GLN 107 far 0 68 0 - 8.6-32.9 Violated in 20 structures by 16.02 A. Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.1-4.1 3.5=100 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 7.4-82.4 H PHE 47 - HG3 GLN 64 far 0 97 0 - 7.8-14.2 H PHE 47 - HG3 GLN 364 far 0 97 0 - 8.0-75.2 Violated in 7 structures by 0.09 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 6 assignments used, quality = 0.00: H GLY 57 - HG3 GLN 64 far 0 99 0 - 6.7-11.7 H PHE 47 - HG3 GLN 64 far 0 63 0 - 7.8-14.2 H GLY 57 - HG3 GLN 364 far 0 99 0 - 8.0-78.0 H PHE 47 - HG3 GLN 364 far 0 63 0 - 8.0-75.2 H ALA 95 - HG3 GLN 64 far 0 99 0 - 9.3-14.6 HE21 GLN 59 - HG3 GLN 64 far 0 100 0 - 9.9-13.8 Violated in 20 structures by 4.70 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 16 assignments used, quality = 0.00: QQG VAL 104 - QG ARG 108 poor 17 96 28 64 2.5-7.1 3601/3632=35...(4) QG2 VAL 77 - QG ARG 108 far 12 100 13 - 3.0-33.6 QG1 VAL 77 - QG ARG 108 far 11 85 13 - 2.3-33.8 QQG VAL 104 - QG ARG 408 far 5 96 5 - 3.2-19.3 ?HB3 LEU 73 - QG ARG 108 far 2 100 3 - 5.1-35.8 QG1 VAL 88 - QG ARG 108 far 2 76 3 - 2.0-23.6 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 6.1-13.3 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 6.3-14.4 QD2 LEU 86 - QG ARG 108 far 0 99 0 - 6.6-27.6 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 7.4-14.8 QD1 LEU 122 - QG ARG 408 far 0 92 0 - 8.1-28.9 QG1 VAL 88 - QG ARG 408 far 0 76 0 - 8.1-29.8 QD1 ILE 100 - QG ARG 108 far 0 100 0 - 8.2-13.7 QD2 LEU 122 - QG ARG 408 far 0 90 0 - 8.9-27.4 QD1 ILE 100 - QG ARG 408 far 0 100 0 - 9.3-31.4 QG2 ILE 100 - QG ARG 408 far 0 90 0 - 9.8-33.0 Violated in 13 structures by 1.18 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 ARG 70 - QG ARG 108 far 0 89 0 - 7.1-37.4 HD3 ARG 108 - QG ARG 408 far 0 100 0 - 7.3-58.3 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 5 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 - 7.1-12.6 HD2 ARG 108 - QG ARG 408 far 0 100 0 - 8.0-57.9 QD ARG 103 - QG ARG 408 far 0 76 0 - 9.0-37.3 HB2 PHE 50 - QG ARG 108 far 0 99 0 - 9.3-28.3 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 17 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 poor 15 87 25 71 3.8-8.5 500/4.2=47, 3601/3629=46 HD2 PRO 75 - QG ARG 108 far 5 99 5 - 4.2-38.8 HB3 SER 111 - QG ARG 408 far 2 100 3 - 4.7-56.8 HA PHE 92 - QG ARG 108 far 2 100 3 - 5.4-24.7 HB3 SER 79 - QG ARG 108 far 2 100 3 - 4.8-36.4 HA PRO 112 - QG ARG 408 far 2 96 3 - 1.6-57.6 QA GLY 121 - QG ARG 408 far 2 92 3 - 5.4-34.4 HA PRO 112 - QG ARG 108 far 0 96 0 - 5.8-11.3 QA GLY 127 - QG ARG 108 far 0 73 0 - 6.0-22.7 HA GLN 105 - QG ARG 408 far 0 87 0 - 6.2-59.4 HB3 SER 111 - QG ARG 108 far 0 100 0 - 6.4-11.2 QA GLY 121 - QG ARG 108 far 0 92 0 - 6.7-13.6 HA GLN 91 - QG ARG 108 far 0 78 0 - 7.3-25.4 HA GLN 91 - QG ARG 408 far 0 78 0 - 9.2-52.1 HA PHE 92 - QG ARG 408 far 0 100 0 - 9.4-56.0 HA GLN 71 - QG ARG 108 far 0 95 0 - 9.5-39.1 HA ILE 100 - QG ARG 108 far 0 85 0 - 9.9-15.6 Violated in 19 structures by 1.51 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 10 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.1 3.4=100 HA GLN 107 - QG ARG 108 poor 19 97 28 71 3.2-6.1 3617/3629=34...(7) HA GLN 107 - QG ARG 408 far 5 97 5 - 4.1-56.4 HA LEU 122 - QG ARG 108 far 2 99 3 - 5.4-15.6 HB2 SER 111 - QG ARG 408 far 2 99 3 - 5.0-56.6 HB2 SER 111 - QG ARG 108 far 0 99 0 - 6.1-10.3 HA ARG 108 - QG ARG 408 far 0 100 0 - 6.8-58.9 HA LEU 122 - QG ARG 408 far 0 99 0 - 7.5-50.5 HA ALA 61 - QG ARG 108 far 0 100 0 - 7.9-28.0 HA ARG 123 - QG ARG 108 far 0 97 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 2 out of 41 assignments used, quality = 0.53: QQG VAL 104 + HA ARG 108 OK 36 96 63 61 2.5-7.2 3629/3.4=49, 3597/3.8=16...(4) QQG VAL 104 + HA GLN 107 OK 26 54 65 75 3.7-6.2 1235/3.0=31, ~528=27...(7) QQG VAL 104 - HA GLN 407 far 5 54 10 - 1.7-30.7 QQG VAL 104 - HA ARG 408 far 5 96 5 - 3.3-33.1 QG1 VAL 77 - HA ARG 108 far 4 85 5 - 4.3-35.8 QD2 LEU 122 - HA GLN 107 far 2 49 5 - 4.6-11.7 QD2 LEU 122 - HA ARG 108 far 2 90 3 - 5.0-14.3 QD1 LEU 122 - HA GLN 107 far 1 51 3 - 5.0-10.4 QG1 VAL 88 - HA ARG 108 far 0 76 0 - 5.5-25.3 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 5.6-7.8 QG2 VAL 77 - HA ARG 108 far 0 100 0 - 5.6-35.5 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 5.7-12.8 QD1 LEU 122 - HA GLN 407 far 0 51 0 - 5.9-47.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 6.4-13.2 QD1 ILE 100 - HA ARG 108 far 0 100 0 - 6.5-14.1 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 6.6-15.3 QG1 VAL 88 - HA GLN 107 far 0 39 0 - 6.7-21.7 QD2 LEU 122 - HA GLN 407 far 0 49 0 - 6.7-46.2 QG1 VAL 88 - HA ARG 408 far 0 76 0 - 7.2-44.9 QD1 LEU 122 - HA ARG 408 far 0 92 0 - 7.3-43.5 QD1 ILE 100 - HA GLN 107 far 0 60 0 - 7.3-12.3 QG1 VAL 77 - HA GLN 107 far 0 45 0 - 7.5-33.9 QD2 LEU 122 - HA ARG 408 far 0 90 0 - 7.7-41.8 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 7.7-11.6 QQG VAL 104 - HA ALA 61 far 0 67 0 - 8.1-14.3 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 8.2-13.5 QG2 VAL 77 - HA GLN 107 far 0 61 0 - 8.3-33.0 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 8.4-45.9 QQG VAL 104 - HA ALA 361 far 0 67 0 - 8.4-32.6 QD1 LEU 122 - HA ALA 361 far 0 63 0 - 8.9-42.9 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 8.9-51.4 QD2 LEU 86 - HA ARG 108 far 0 99 0 - 8.9-29.8 QD2 LEU 122 - HA ALA 361 far 0 62 0 - 9.0-41.2 QG2 ILE 100 - HA ALA 361 far 0 62 0 - 9.0-47.6 QD1 ILE 100 - HA ARG 408 far 0 100 0 - 9.2-46.3 QD1 ILE 100 - HA GLN 407 far 0 60 0 - 9.2-50.5 QG2 ILE 100 - HA ARG 408 far 0 90 0 - 9.3-48.1 QG1 VAL 88 - HA GLN 407 far 0 39 0 - 9.8-42.1 QD2 LEU 86 - HA GLN 107 far 0 59 0 - 10.0-26.9 Violated in 16 structures by 0.48 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.99: HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 2.0-4.2 1273/1.8=66, 3.0/3644=61...(6) HA GLN 107 - HD2 ARG 108 far 7 97 8 - 4.1-7.2 HA GLN 107 - HD2 ARG 408 far 0 97 0 - 5.4-73.0 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 6.4-12.5 HB2 SER 111 - HD2 ARG 408 far 0 99 0 - 7.3-77.4 HA LEU 122 - HD2 ARG 108 far 0 99 0 - 8.5-17.4 HA ARG 108 - HD2 ARG 408 far 0 100 0 - 8.6-76.3 HA ALA 61 - HD2 ARG 108 far 0 100 0 - 9.2-29.6 HA LEU 122 - HD2 ARG 408 far 0 99 0 - 9.6-66.4 Violated in 8 structures by 0.12 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.1-4.3 1273=100, 3635/1.8=87...(6) HA GLN 107 - HD3 ARG 108 far 10 97 10 - 2.9-8.2 HB2 SER 111 - HD3 ARG 108 far 2 99 3 - 5.1-13.3 HA GLN 107 - HD3 ARG 408 far 0 97 0 - 6.6-73.5 HA ARG 108 - HD3 ARG 408 far 0 100 0 - 7.8-76.7 HB2 SER 111 - HD3 ARG 408 far 0 99 0 - 7.9-76.7 HA LEU 122 - HD3 ARG 108 far 0 99 0 - 8.3-17.5 HA ALA 61 - HD3 ARG 108 far 0 100 0 - 9.2-29.9 HA LEU 122 - HD3 ARG 408 far 0 99 0 - 10.0-67.0 Violated in 3 structures by 0.01 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 13 assignments used, quality = 0.00: HD2 PRO 75 - HD3 ARG 108 far 2 100 3 - 3.5-44.6 HB3 SER 111 - HD3 ARG 108 far 2 100 3 - 5.5-13.4 HA PHE 92 - HD3 ARG 108 far 2 100 3 - 5.1-27.9 HA PRO 112 - HD3 ARG 408 far 2 87 3 - 4.1-77.9 HA GLN 105 - HD3 ARG 108 far 0 73 0 - 5.6-11.0 HA GLN 105 - HD3 ARG 408 far 0 73 0 - 6.0-79.1 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 6.2-14.0 HB3 SER 79 - HD3 ARG 108 far 0 100 0 - 6.3-42.2 QA GLY 121 - HD3 ARG 408 far 0 81 0 - 6.9-49.1 HA GLN 91 - HD3 ARG 108 far 0 63 0 - 7.4-29.5 HB3 SER 111 - HD3 ARG 408 far 0 100 0 - 7.6-77.0 QA GLY 127 - HD3 ARG 108 far 0 57 0 - 7.7-27.5 QA GLY 121 - HD3 ARG 108 far 0 81 0 - 9.1-16.1 Violated in 19 structures by 2.91 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 15 assignments used, quality = 0.00: HD2 PRO 75 - HD2 ARG 108 far 2 100 3 - 3.6-44.5 HB3 SER 79 - HD2 ARG 108 far 2 100 3 - 4.8-42.3 HA PRO 112 - HD2 ARG 408 far 2 87 3 - 4.0-78.2 HA GLN 105 - HD2 ARG 408 far 2 73 3 - 4.7-78.6 HA PHE 92 - HD2 ARG 108 far 0 100 0 - 5.2-27.5 HA GLN 105 - HD2 ARG 108 far 0 73 0 - 5.5-10.3 HA GLN 91 - HD2 ARG 108 far 0 63 0 - 6.5-29.0 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 6.9-12.9 QA GLY 121 - HD2 ARG 408 far 0 81 0 - 7.1-48.6 HB3 SER 111 - HD2 ARG 408 far 0 100 0 - 7.4-77.7 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 7.8-13.4 QA GLY 127 - HD2 ARG 108 far 0 57 0 - 7.9-27.0 HA GLN 91 - HD2 ARG 408 far 0 63 0 - 8.8-72.5 HA PHE 92 - HD2 ARG 408 far 0 100 0 - 9.8-76.8 QA GLY 121 - HD2 ARG 108 far 0 81 0 - 9.8-16.1 Violated in 20 structures by 3.06 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 14 assignments used, quality = 0.00: QQG VAL 104 - HD2 ARG 108 far 7 96 8 - 4.3-9.0 QG2 VAL 77 - HD2 ARG 108 far 5 100 5 - 2.6-36.0 QG1 VAL 77 - HD2 ARG 108 far 2 85 3 - 4.5-36.4 QG1 VAL 88 - HD2 ARG 108 far 2 76 3 - 3.3-26.4 QQG VAL 104 - HD2 ARG 408 far 0 96 0 - 5.3-32.3 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 7.2-16.4 QG1 VAL 88 - HD2 ARG 408 far 0 76 0 - 8.1-47.1 QD2 LEU 86 - HD2 ARG 108 far 0 99 0 - 8.1-30.7 QG2 ILE 100 - HD2 ARG 108 far 0 90 0 - 8.1-17.1 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 8.2-14.7 QD1 ILE 100 - HD2 ARG 108 far 0 100 0 - 8.4-15.8 QD1 ILE 100 - HD2 ARG 408 far 0 100 0 - 9.2-45.4 QD2 LEU 86 - HD2 ARG 408 far 0 99 0 - 9.8-40.3 Violated in 19 structures by 2.57 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 12 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 10 96 10 - 3.9-9.5 QG2 VAL 77 - HD3 ARG 108 far 7 100 8 - 1.9-36.7 QG1 VAL 77 - HD3 ARG 108 far 6 85 8 - 3.2-37.1 QQG VAL 104 - HD3 ARG 408 far 2 96 3 - 4.3-32.7 QG1 VAL 88 - HD3 ARG 108 far 2 76 3 - 4.4-26.9 QD1 ILE 100 - HD3 ARG 108 far 0 100 0 - 7.3-15.6 QD2 LEU 86 - HD3 ARG 108 far 0 99 0 - 7.5-31.3 QD2 LEU 122 - HD3 ARG 108 far 0 90 0 - 7.9-16.7 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 8.1-15.4 QG2 ILE 100 - HD3 ARG 108 far 0 90 0 - 8.5-17.5 QG1 VAL 88 - HD3 ARG 408 far 0 76 0 - 9.5-46.6 Violated in 18 structures by 2.34 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.2-3.7 3.8=98, 1.8/3642=74...(6) HD3 ARG 108 - HB3 ARG 408 far 0 100 0 - 7.7-75.8 HD3 ARG 70 - HB3 ARG 108 far 0 89 0 - 8.5-39.9 Violated in 1 structures by 0.01 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 1.9-3.8 3.8=98, 1.8/3641=74...(6) HD2 ARG 108 - HB3 ARG 408 far 0 100 0 - 6.7-75.4 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 7.8-14.0 QD ARG 103 - HB3 ARG 408 far 0 76 0 - 9.0-52.6 Violated in 5 structures by 0.02 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.2-4.2 3.8=76, 1.8/3644=67...(6) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.6-3.0 3.0=100 HD3 ARG 108 - HG2 ARG 70 far 0 79 0 - 7.8-42.4 HD3 ARG 108 - HB2 ARG 408 far 0 100 0 - 8.6-76.9 HD3 ARG 70 - HB2 ARG 108 far 0 89 0 - 9.0-39.9 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 9 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.0-3.6 3.8=88, 3635/3.0=53...(6) QD ARG 46 - HG2 ARG 70 far 0 61 0 - 7.4-16.1 HD2 ARG 108 - HB2 ARG 408 far 0 100 0 - 7.6-76.5 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.7-19.8 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 7.8-13.8 HD2 ARG 108 - HG2 ARG 70 far 0 79 0 - 7.8-41.8 QD ARG 103 - HB2 ARG 408 far 0 60 0 - 8.4-54.1 HB2 PHE 50 - HG2 ARG 70 far 0 69 0 - 9.2-17.2 HB2 PHE 50 - HB2 ARG 108 far 0 93 0 - 9.7-29.6 Violated in 1 structures by 0.01 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 14 assignments used, quality = 0.00: QQG VAL 104 - HB3 ARG 108 far 7 96 8 - 4.2-7.5 QG2 VAL 77 - HB3 ARG 108 far 2 100 3 - 5.0-35.7 QQG VAL 104 - HB3 ARG 408 far 2 96 3 - 4.6-32.5 QD1 LEU 122 - HB3 ARG 108 far 2 92 3 - 5.2-13.6 QG1 VAL 77 - HB3 ARG 108 far 2 85 3 - 4.9-36.0 QG1 VAL 88 - HB3 ARG 108 far 2 76 3 - 3.5-25.7 QD2 LEU 122 - HB3 ARG 108 far 0 90 0 - 6.4-15.0 QD1 ILE 100 - HB3 ARG 108 far 0 100 0 - 8.4-14.4 QG2 ILE 100 - HB3 ARG 108 far 0 90 0 - 8.6-15.8 QD2 LEU 86 - HB3 ARG 108 far 0 99 0 - 8.7-30.0 QD1 LEU 122 - HB3 ARG 408 far 0 92 0 - 8.8-43.2 QD2 LEU 122 - HB3 ARG 408 far 0 90 0 - 9.6-41.5 QG1 VAL 88 - HB3 ARG 408 far 0 76 0 - 9.6-44.1 Violated in 19 structures by 1.81 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 28 assignments used, quality = 0.00: ?HB3 LEU 73 - HG2 ARG 70 poor 16 78 20 - 4.0-6.7 QQG VAL 104 - HB2 ARG 108 far 8 85 10 - 4.5-8.2 QD2 LEU 118 - HB2 ARG 108 far 6 73 8 - 1.5-8.2 QG2 VAL 77 - HB2 ARG 108 far 5 100 5 - 4.6-36.5 QD2 LEU 118 - HB2 ARG 408 far 4 73 5 - 2.4-44.0 QG1 VAL 77 - HB2 ARG 108 far 2 96 3 - 4.1-36.7 QG1 VAL 88 - HB2 ARG 108 far 2 90 3 - 3.8-24.8 QQG VAL 104 - HB2 ARG 408 far 2 85 3 - 4.6-33.3 QG1 VAL 88 - HG2 ARG 70 far 2 66 3 - 5.0-11.4 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 5.5-9.5 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 6.0-13.7 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 6.4-15.0 QQG VAL 104 - HG2 ARG 70 far 0 61 0 - 6.4-22.4 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 6.6-11.3 QD1 ILE 100 - HB2 ARG 108 far 0 97 0 - 7.2-14.0 HB3 LEU 96 - HB2 ARG 108 far 0 60 0 - 7.4-18.5 QD2 LEU 86 - HB2 ARG 108 far 0 100 0 - 7.6-29.3 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 8.3-12.1 QD1 LEU 122 - HB2 ARG 408 far 0 78 0 - 8.3-44.6 QG2 ILE 100 - HB2 ARG 108 far 0 98 0 - 8.4-15.7 QG1 VAL 88 - HB2 ARG 408 far 0 90 0 - 8.8-44.9 QD2 LEU 122 - HB2 ARG 408 far 0 76 0 - 9.1-42.9 QD2 LEU 118 - HG2 ARG 70 far 0 51 0 - 9.4-30.2 QG2 ILE 100 - HG2 ARG 70 far 0 75 0 - 9.7-24.0 QD2 LEU 86 - HG2 ARG 370 far 0 79 0 - 9.8-43.1 QD1 ILE 100 - HB2 ARG 408 far 0 97 0 - 9.9-47.4 QG2 ILE 100 - HB2 ARG 408 far 0 98 0 - 9.9-49.2 Violated in 16 structures by 0.66 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 + HB3 ARG 108 OK 68 97 95 74 3.8-5.9 3648/1.8=31, 1275=26...(8) HA ARG 108 - HB3 ARG 408 far 2 100 3 - 5.3-76.4 HA LEU 122 - HB3 ARG 108 far 2 99 3 - 5.5-15.6 HA GLN 107 - HB3 ARG 408 far 2 97 3 - 3.4-73.8 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 6.9-11.7 HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 7.2-73.8 HA ALA 61 - HB3 ARG 108 far 0 100 0 - 7.4-30.0 HA LEU 122 - HB3 ARG 408 far 0 99 0 - 7.9-67.1 HB THR 56 - HB3 ARG 108 far 0 68 0 - 9.6-28.8 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 13 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 64 97 95 70 3.8-5.9 3647/1.8=30, ~468=17...(8) HB2 SER 111 - HG2 ARG 70 far 6 77 8 - 3.4-43.6 HA GLN 107 - HB2 ARG 408 far 2 97 3 - 4.9-75.5 HA ARG 108 - HB2 ARG 408 far 0 100 0 - 6.3-77.5 HA LEU 122 - HB2 ARG 108 far 0 99 0 - 6.5-16.2 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 6.8-12.3 HA LEU 122 - HB2 ARG 408 far 0 99 0 - 6.8-68.8 HA ALA 61 - HB2 ARG 108 far 0 100 0 - 7.2-29.5 HA ARG 108 - HG2 ARG 70 far 0 79 0 - 7.3-41.0 HB2 SER 111 - HB2 ARG 408 far 0 99 0 - 8.2-74.8 HA GLN 107 - HG2 ARG 70 far 0 73 0 - 9.2-36.8 HB THR 56 - HB2 ARG 108 far 0 68 0 - 9.2-28.1 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 5 assignments used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.2-4.4 4.2=100 H ARG 78 - QG ARG 108 far 9 90 10 - 4.0-40.4 H ARG 108 - QG ARG 408 far 7 99 8 - 5.4-57.0 H LEU 73 - QG ARG 108 far 0 85 0 - 7.0-37.3 H ARG 124 - QG ARG 108 far 0 98 0 - 9.3-18.3 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 1 assignment used, quality = 0.00: H ARG 74 - QG ARG 108 far 5 100 5 - 3.4-38.5 Violated in 19 structures by 13.78 A. Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 - HD3 ARG 108 far 5 99 5 - 4.7-43.6 Violated in 20 structures by 15.57 A. Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 6 assignments used, quality = 0.00: H GLY 121 - HD3 ARG 408 far 0 85 0 - 7.0-69.7 H LEU 73 - HD3 ARG 108 far 0 99 0 - 8.0-42.6 H ARG 70 - HD3 ARG 108 far 0 76 0 - 8.3-39.8 H VAL 104 - HD3 ARG 108 far 0 85 0 - 8.9-13.6 H VAL 104 - HD3 ARG 408 far 0 85 0 - 9.1-76.2 H GLY 121 - HD3 ARG 108 far 0 85 0 - 9.1-16.9 Violated in 20 structures by 5.50 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HD3 ARG 108 far 0 93 0 - 7.9-30.3 Violated in 20 structures by 10.64 A. Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 - HD2 ARG 108 far 5 100 5 - 4.2-42.9 Violated in 19 structures by 15.95 A. Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 5 assignments used, quality = 0.00: H LEU 73 - HD2 ARG 108 far 0 99 0 - 7.3-42.1 H GLY 121 - HD2 ARG 408 far 0 85 0 - 7.5-69.1 H ARG 70 - HD2 ARG 108 far 0 76 0 - 8.7-39.4 H VAL 104 - HD2 ARG 408 far 0 85 0 - 8.8-75.6 H VAL 104 - HD2 ARG 108 far 0 85 0 - 9.1-13.2 Violated in 20 structures by 5.71 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - HD2 ARG 108 far 0 100 0 - 6.6-30.0 H TRP 72 - HD2 ARG 108 far 0 83 0 - 8.9-42.2 QE PHE 47 - HD2 ARG 408 far 0 100 0 - 10.0-52.5 Violated in 20 structures by 9.24 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 - HB3 ARG 108 far 2 100 3 - 4.3-42.0 Violated in 19 structures by 16.16 A. Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.75: H ARG 74 + HG2 ARG 70 OK 75 79 95 99 3.9-6.9 997/1.8=77, 314/3.9=65...(8) H ARG 74 - HB2 ARG 108 far 2 100 3 - 3.9-41.1 Violated in 10 structures by 0.33 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: H ARG 74 - HA ARG 108 far 0 97 0 - 6.1-41.9 H ARG 48 - HA ALA 361 far 0 70 0 - 7.5-72.9 H ARG 74 - HA GLN 107 far 0 56 0 - 8.3-37.8 H ARG 48 - HA ALA 61 far 0 70 0 - 9.9-14.1 Violated in 20 structures by 7.48 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 14 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.2-3.6 3.6=100 H ARG 108 - HA ARG 408 far 5 100 5 - 4.9-74.8 H ARG 108 - HA GLN 407 far 3 61 5 - 1.6-76.0 H LEU 84 - HA ARG 108 far 0 60 0 - 5.7-37.0 H LEU 84 - HA GLN 107 far 0 30 0 - 6.7-33.2 H ARG 78 - HA ARG 108 far 0 99 0 - 7.5-44.3 H ARG 124 - HA GLN 407 far 0 48 0 - 7.6-72.3 H ARG 124 - HA GLN 107 far 0 48 0 - 8.2-16.7 H CYS 49 - HA ALA 361 far 0 71 0 - 8.6-74.6 H ARG 124 - HA ARG 408 far 0 89 0 - 8.6-67.0 H CYS 49 - HA ALA 61 far 0 71 0 - 9.0-12.8 H LEU 73 - HA ARG 108 far 0 65 0 - 9.5-40.6 H ARG 78 - HA GLN 107 far 0 58 0 - 9.7-40.0 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 14 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.3-2.9 3.0=100 H ALA 61 - HA ALA 361 far 0 74 0 - 5.5-82.1 H VAL 77 - HA ARG 108 far 0 96 0 - 6.5-43.9 H GLY 94 - HA GLN 107 far 0 47 0 - 7.3-20.3 H ARG 123 - HA ARG 408 far 0 97 0 - 7.4-69.5 H GLY 94 - HA ARG 408 far 0 87 0 - 7.7-72.3 H ALA 61 - HA ARG 108 far 0 100 0 - 8.0-27.0 H GLY 94 - HA ARG 108 far 0 87 0 - 8.1-24.3 H ARG 123 - HA GLN 107 far 0 55 0 - 8.4-14.9 H ARG 123 - HA GLN 407 far 0 55 0 - 8.6-74.8 H GLY 94 - HA ALA 361 far 0 59 0 - 8.6-80.3 H GLY 94 - HA GLN 407 far 0 47 0 - 9.4-69.0 H GLY 94 - HA ALA 61 far 0 59 0 - 9.4-12.7 H ARG 123 - HA ARG 108 far 0 97 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.72: QE PHE 50 + HA ALA 61 OK 72 74 98 100 1.9-5.6 71=100, 266/2.1=90...(7) QE PHE 50 - HA ARG 108 far 0 100 0 - 8.0-24.4 QE PHE 50 - HA ALA 361 far 0 74 0 - 9.0-62.3 Violated in 2 structures by 0.11 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.2-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 70 74 100 96 3.3-4.4 908/2349=52, 909/2330=51...(9) H LEU 62 - HA ALA 361 far 2 74 3 - 5.3-81.8 H LEU 93 - HA GLN 107 far 1 56 3 - 5.1-20.6 H LEU 93 - HA ARG 408 far 0 97 0 - 5.7-73.3 H LEU 93 - HA ARG 108 far 0 97 0 - 5.8-24.8 H LEU 62 - HA ARG 108 far 0 100 0 - 6.5-28.0 H GLN 64 - HA ALA 361 far 0 74 0 - 7.2-82.4 H LEU 93 - HA GLN 407 far 0 56 0 - 8.1-70.0 H LEU 93 - HA ALA 61 far 0 70 0 - 8.4-12.2 H LEU 93 - HA ALA 361 far 0 70 0 - 9.6-81.2 H LEU 45 - HA ALA 361 far 0 66 0 - 9.8-68.4 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.61: H LEU 65 + HA ALA 61 OK 61 63 98 99 3.3-5.9 207=84, 931/2330=57...(8) H CYS 69 - HA ALA 61 far 0 46 0 - 9.0-11.3 H LEU 65 - HA ALA 361 far 0 63 0 - 9.4-81.0 H LEU 65 - HA ARG 108 far 0 92 0 - 9.6-32.0 HE ARG 44 - HA ALA 361 far 0 57 0 - 9.8-68.4 Violated in 4 structures by 0.15 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD3 PRO 409 far 5 100 5 - 2.2-74.0 HA SER 79 - HD3 PRO 109 far 0 85 0 - 7.2-39.7 HB2 SER 79 - HD3 PRO 109 far 0 85 0 - 8.8-38.3 HA PRO 126 - HD3 PRO 109 far 0 65 0 - 9.3-21.6 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 4 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD2 PRO 409 far 5 99 5 - 3.6-75.7 HA SER 79 - HD2 PRO 109 far 0 71 0 - 7.3-38.5 HB2 SER 79 - HD2 PRO 109 far 0 71 0 - 8.7-37.1 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 13 assignments used, quality = 0.98: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-3.0 2.3=100 HB2 ARG 108 + HD3 PRO 109 OK 74 100 100 74 3.0-4.9 4.8=49, 3669/1.8=37...(4) QD LYS 80 - HD3 PRO 109 far 4 81 5 - 4.6-29.0 HB2 ARG 108 - HD3 PRO 409 far 2 100 3 - 4.9-77.4 QB LEU 84 - HD3 PRO 109 far 0 99 0 - 5.6-30.0 HB2 LEU 62 - HD3 PRO 109 far 0 97 0 - 5.7-28.0 HG3 PRO 109 - HD3 PRO 409 far 0 93 0 - 6.0-75.6 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 6.1-13.0 HG2 ARG 70 - HD3 PRO 109 far 0 87 0 - 8.6-39.6 QD LYS 80 - HD3 PRO 409 far 0 81 0 - 9.2-52.8 QE MET 83 - HD3 PRO 109 far 0 97 0 - 9.7-31.8 HG3 ARG 103 - HD3 PRO 409 far 0 85 0 - 9.8-72.5 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 2 out of 16 assignments used, quality = 0.96: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 + HD2 PRO 109 OK 80 99 100 80 3.9-5.0 4.8=47, 4.0/3706=35...(5) QD LYS 80 - HD2 PRO 109 far 2 63 3 - 4.4-28.0 QB LEU 84 - HD2 PRO 109 far 0 93 0 - 5.6-29.2 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.0-13.7 HB2 ARG 108 - HD2 PRO 409 far 0 99 0 - 6.0-76.0 HB3 ARG 124 - HD2 PRO 409 far 0 60 0 - 6.3-66.3 HG3 PRO 109 - HD2 PRO 409 far 0 81 0 - 6.7-74.1 HG2 ARG 70 - HD2 PRO 109 far 0 71 0 - 6.9-38.3 HB2 LEU 62 - HD2 PRO 109 far 0 89 0 - 7.2-27.4 HB3 ARG 74 - HD2 PRO 109 far 0 63 0 - 8.3-43.1 HG3 ARG 103 - HD2 PRO 409 far 0 68 0 - 8.3-74.2 HG3 ARG 123 - HD2 PRO 409 far 0 89 0 - 9.7-73.5 QE MET 83 - HD2 PRO 109 far 0 100 0 - 9.7-30.9 QD LYS 80 - HD2 PRO 409 far 0 63 0 - 10.0-51.3 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 3 out of 16 assignments used, quality = 0.98: QD2 LEU 118 + HD3 PRO 109 OK 87 100 88 99 1.8-5.6 3939/1.8=57, ~3940=46...(19) QD1 LEU 118 + HD3 PRO 109 OK 78 83 95 99 1.9-5.5 3940/1.8=62, ~3939=38...(19) QD1 LEU 93 + HD3 PRO 109 OK 39 76 58 89 3.2-17.8 3275=51, 2.1/3276=42...(6) QG2 ILE 100 - HD3 PRO 109 far 12 96 13 - 4.5-13.7 QD1 LEU 93 - HD3 PRO 409 far 4 76 5 - 3.5-44.1 QD2 LEU 118 - HD3 PRO 409 far 2 100 3 - 4.2-42.9 QG1 VAL 77 - HD3 PRO 109 far 2 98 3 - 5.1-35.1 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 5.7-24.1 QD1 LEU 118 - HD3 PRO 409 far 0 83 0 - 5.9-43.8 QG1 VAL 88 - HD3 PRO 409 far 0 100 0 - 6.7-44.1 QG2 VAL 77 - HD3 PRO 109 far 0 68 0 - 7.2-34.8 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 8.1-17.3 QG2 ILE 100 - HD3 PRO 409 far 0 96 0 - 8.7-48.1 HB3 LEU 96 - HD3 PRO 409 far 0 99 0 - 9.3-75.6 QD2 LEU 86 - HD3 PRO 109 far 0 78 0 - 9.7-29.1 Violated in 4 structures by 0.04 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 2.6-4.3 1686/1.8=90, 3686/3.0=83...(18) QB ALA 115 - HD3 PRO 409 far 5 99 5 - 3.8-46.8 HG LEU 62 - HD3 PRO 109 far 2 87 3 - 4.3-26.9 HG LEU 62 - HD3 PRO 409 far 0 87 0 - 8.6-76.5 Violated in 1 structures by 0.03 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 2 out of 16 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HD3 PRO 109 OK 43 100 50 86 4.3-6.8 3856/3.6=45, 477/3.0=31...(9) HB2 LEU 118 - HD3 PRO 109 far 14 96 15 - 4.4-7.8 HB2 LEU 118 - HD3 PRO 409 far 5 96 5 - 4.4-69.9 QB GLU 114 - HD3 PRO 409 far 2 100 3 - 5.2-55.5 QB GLN 105 - HD3 PRO 109 far 2 93 3 - 4.7-9.8 HG2 PRO 109 - HD3 PRO 409 far 0 100 0 - 5.9-74.2 HB2 PRO 112 - HD3 PRO 409 far 0 97 0 - 6.1-74.3 QB PRO 75 - HD3 PRO 109 far 0 83 0 - 6.1-35.0 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 6.6-28.5 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 7.1-11.0 QB GLN 105 - HD3 PRO 409 far 0 93 0 - 7.2-59.2 QB GLN 59 - HD3 PRO 109 far 0 100 0 - 7.2-22.8 QB GLU 85 - HD3 PRO 409 far 0 93 0 - 7.4-50.5 HB2 GLU 60 - HD3 PRO 109 far 0 89 0 - 8.6-27.9 HG3 PRO 97 - HD3 PRO 109 far 0 98 0 - 9.4-18.6 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 5 assignments used, quality = 0.00: HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 6.2-10.0 HA ARG 74 - HD3 PRO 109 far 0 99 0 - 7.5-42.5 HD2 PRO 112 - HD3 PRO 409 far 0 99 0 - 8.6-72.5 HA ALA 102 - HD3 PRO 109 far 0 99 0 - 8.9-11.6 HA ALA 102 - HD3 PRO 409 far 0 99 0 - 9.8-77.7 Violated in 20 structures by 4.68 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 2.0-4.5 1686=93, 3686/3.0=84...(17) QB ALA 115 - HD2 PRO 409 far 5 99 5 - 3.0-46.1 HG LEU 62 - HD2 PRO 109 far 2 87 3 - 5.7-25.8 HG LEU 62 - HD2 PRO 409 far 0 87 0 - 9.0-74.8 Violated in 1 structures by 0.02 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 16 assignments used, quality = 0.98: QD2 LEU 118 + HD2 PRO 109 OK 84 100 85 99 1.6-6.0 2.1/3940=53, 3939=47...(19) QD1 LEU 118 + HD2 PRO 109 OK 80 83 98 99 1.8-4.5 3940=63, 2.1/3939=41...(19) QD1 LEU 93 + HD2 PRO 109 OK 29 76 45 86 3.0-16.8 3275/1.8=48, ~3276=40...(6) QD2 LEU 118 - HD2 PRO 409 far 5 100 5 - 4.2-44.4 QG1 VAL 77 - HD2 PRO 109 far 2 98 3 - 4.4-34.2 QD1 LEU 93 - HD2 PRO 409 far 2 76 3 - 4.6-42.7 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 5.3-13.7 QD1 LEU 118 - HD2 PRO 409 far 0 83 0 - 5.6-45.3 QG2 VAL 77 - HD2 PRO 109 far 0 68 0 - 5.9-34.0 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 6.5-23.0 QG2 ILE 100 - HD2 PRO 409 far 0 96 0 - 7.7-48.3 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 8.0-16.2 QG1 VAL 88 - HD2 PRO 409 far 0 100 0 - 8.1-42.6 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 8.8-28.0 HB3 LEU 96 - HD2 PRO 409 far 0 99 0 - 9.3-73.9 Violated in 3 structures by 0.05 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 16 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 poor 19 100 23 85 4.1-6.8 3856/3.6=39, 477/3.0=28...(9) HB2 LEU 118 - HD2 PRO 109 far 14 96 15 - 4.4-8.2 HB2 LEU 118 - HD2 PRO 409 far 2 96 3 - 3.5-71.7 QB GLN 105 - HD2 PRO 109 far 2 93 3 - 4.4-9.7 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 5.4-27.4 QB PRO 75 - HD2 PRO 109 far 0 83 0 - 5.5-33.9 QB GLU 114 - HD2 PRO 409 far 0 100 0 - 5.8-57.1 HG2 PRO 109 - HD2 PRO 409 far 0 100 0 - 6.0-75.6 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 6.6-11.3 HB2 PRO 112 - HD2 PRO 409 far 0 97 0 - 7.4-72.6 QB GLN 59 - HD2 PRO 109 far 0 100 0 - 8.0-22.6 QB GLN 105 - HD2 PRO 409 far 0 93 0 - 8.0-57.7 QB GLU 85 - HD2 PRO 409 far 0 93 0 - 8.8-49.0 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 9.4-59.2 HB2 GLU 60 - HD2 PRO 109 far 0 89 0 - 9.6-27.8 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 3 assignments used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 109 - HD2 PRO 409 far 0 100 0 - 4.9-74.5 HA ARG 70 - HD2 PRO 109 far 0 85 0 - 8.8-36.2 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 2 assignments used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 109 - HD3 PRO 409 far 0 100 0 - 4.9-74.5 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 6 assignments used, quality = 0.00: HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 6.7-10.0 HA ARG 74 - HD2 PRO 109 far 0 99 0 - 6.8-41.1 HA ALA 102 - HD2 PRO 109 far 0 99 0 - 8.2-11.8 HA ALA 102 - HD2 PRO 409 far 0 99 0 - 8.7-78.6 HD2 PRO 112 - HD2 PRO 409 far 0 99 0 - 9.4-70.9 HA GLU 99 - HD2 PRO 109 far 0 96 0 - 9.6-17.5 Violated in 20 structures by 4.76 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 17 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 58 100 68 85 2.3-6.1 3856/3.8=29, 477/2.3=29...(12) HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.8-7.8 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 4.9-69.5 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 5.4-11.8 QB GLU 114 - HG3 PRO 409 far 0 100 0 - 5.4-55.2 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 5.4-22.6 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 6.0-29.3 HB2 PRO 112 - HG3 PRO 409 far 0 97 0 - 6.5-73.8 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 6.7-8.9 HG2 PRO 109 - HG3 PRO 409 far 0 100 0 - 7.0-73.8 QB GLU 85 - HG3 PRO 409 far 0 93 0 - 7.5-50.0 HB2 GLU 60 - HG3 PRO 109 far 0 89 0 - 7.6-27.4 QB PRO 75 - HG3 PRO 109 far 0 83 0 - 7.8-35.4 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 8.5-58.6 HG3 PRO 97 - HG3 PRO 109 far 0 98 0 - 8.5-19.5 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 9.7-57.3 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 16 assignments used, quality = 0.96: QD1 LEU 118 + HG3 PRO 109 OK 78 83 95 99 1.7-5.2 3940/2.3=50, 3924/3.8=30...(19) QD2 LEU 118 + HG3 PRO 109 OK 76 100 78 99 2.5-5.4 3689/2.3=47, 3939/2.3=46...(19) QD1 LEU 93 + HG3 PRO 109 OK 29 76 43 89 3.0-18.3 3270=49, 2.1/3266=43...(7) QG2 ILE 100 - HG3 PRO 109 far 10 96 10 - 4.0-13.7 QD1 LEU 93 - HG3 PRO 409 far 4 76 5 - 4.1-43.6 QD2 LEU 118 - HG3 PRO 409 far 2 100 3 - 4.2-42.6 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 5.1-24.2 QG1 VAL 77 - HG3 PRO 109 far 0 98 0 - 5.3-34.2 QG1 VAL 88 - HG3 PRO 409 far 0 100 0 - 6.1-43.7 QD1 LEU 118 - HG3 PRO 409 far 0 83 0 - 6.5-43.5 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 7.1-17.3 QG2 VAL 77 - HG3 PRO 109 far 0 68 0 - 7.2-34.0 QG2 ILE 100 - HG3 PRO 409 far 0 96 0 - 8.5-47.7 HB3 LEU 96 - HG3 PRO 409 far 0 99 0 - 8.7-75.1 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 8.8-28.1 Violated in 4 structures by 0.04 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 109 - HG3 PRO 409 far 7 99 8 - 4.0-73.6 HA SER 79 - HG3 PRO 109 far 0 71 0 - 9.1-40.3 HA LEU 87 - HG3 PRO 109 far 0 71 0 - 9.8-30.4 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 109 - HG3 PRO 409 far 0 100 0 - 6.7-74.1 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 3 assignments used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 109 - HG3 PRO 409 far 0 100 0 - 6.0-75.6 HA ARG 70 - HG3 PRO 109 far 0 85 0 - 9.3-37.9 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 14 assignments used, quality = 0.94: QD2 LEU 118 + HB3 PRO 109 OK 84 97 88 99 2.6-5.6 3689/1.8=56, 3939/3.0=43...(19) QD1 LEU 118 + HB3 PRO 109 OK 61 65 95 98 3.0-4.8 3940/3.0=36, 3924/2.3=36...(17) QG1 VAL 77 - HB3 PRO 109 far 5 100 5 - 4.9-36.0 QG2 ILE 100 - HB3 PRO 109 far 5 100 5 - 4.9-14.9 QG1 VAL 88 - HB3 PRO 109 far 2 100 3 - 5.0-24.6 QD2 LEU 118 - HB3 PRO 409 far 2 97 3 - 4.6-43.7 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 5.2-44.5 QG2 VAL 77 - HB3 PRO 109 far 0 85 0 - 6.2-35.9 QG1 VAL 88 - HB3 PRO 409 far 0 100 0 - 7.3-41.4 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 8.1-14.1 QG2 ILE 100 - HB3 PRO 409 far 0 100 0 - 8.6-47.0 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 8.7-17.2 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 9.1-29.8 HB3 LEU 96 - HB3 PRO 409 far 0 92 0 - 9.5-72.4 Violated in 4 structures by 0.06 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 115 + HB3 PRO 109 OK 97 99 98 100 1.8-3.8 1684/1.8=70, 2.9/1283=66...(19) QB ALA 115 - HB3 PRO 409 far 5 99 5 - 3.3-44.9 HG LEU 62 - HB3 PRO 109 far 2 87 3 - 5.2-27.8 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 7.1-73.3 Violated in 4 structures by 0.16 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 109 - HB3 PRO 409 far 5 100 5 - 2.0-74.9 HA SER 79 - HB3 PRO 109 far 0 85 0 - 9.0-40.8 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 3 assignments used, quality = 0.00: QD ARG 74 - HB3 PRO 109 far 0 97 0 - 6.6-39.3 HD3 PRO 75 - HB3 PRO 109 far 0 65 0 - 7.5-40.0 QD ARG 124 - HB3 PRO 409 far 0 90 0 - 9.1-47.4 Violated in 20 structures by 9.21 A. Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 17 assignments used, quality = 0.93: QD2 LEU 118 + HB2 PRO 109 OK 85 97 95 92 1.5-4.4 3685/1.8=27, 3939/3.0=26...(19) QD1 LEU 118 + HB2 PRO 109 OK 52 65 90 89 1.6-3.9 3940/3.0=23, 3924/2.3=22...(17) QG2 ILE 100 - HB2 PRO 109 far 5 100 5 - 4.1-14.6 QD2 LEU 118 - HB2 PRO 409 far 2 97 3 - 3.5-44.9 QD1 LEU 118 - HB2 PRO 409 far 2 65 3 - 4.2-45.8 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 4.5-16.9 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 5.3-15.5 QG1 VAL 77 - HB2 PRO 109 far 0 100 0 - 5.3-34.9 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 5.8-17.1 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 6.0-23.5 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.7-17.8 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 7.2-15.1 QG2 VAL 77 - HB2 PRO 109 far 0 85 0 - 7.4-34.9 QG2 ILE 100 - HB2 PRO 409 far 0 100 0 - 7.7-48.0 QG1 VAL 88 - HB2 PRO 409 far 0 100 0 - 8.5-42.4 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 8.7-17.1 HB3 LEU 96 - HB2 PRO 409 far 0 92 0 - 9.3-73.5 Violated in 4 structures by 0.16 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 12 assignments used, quality = 0.00: HB2 ARG 108 - HB2 PRO 409 far 2 68 3 - 4.6-75.4 HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 5.1-10.7 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.1-7.3 HB ILE 100 - HB2 PRO 109 far 0 71 0 - 7.3-17.1 HB3 ARG 124 - HB2 PRO 409 far 0 98 0 - 8.1-66.8 HG LEU 84 - HB2 PRO 109 far 0 60 0 - 8.2-34.7 HB3 ARG 124 - HB3 PRO 426 far 0 95 0 - 8.5-77.2 HB2 ARG 108 - HB3 PRO 126 far 0 64 0 - 8.5-27.8 HB3 ARG 74 - HB2 PRO 109 far 0 99 0 - 8.5-43.5 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 9.1-21.5 QB ARG 48 - HB3 PRO 426 far 0 96 0 - 9.1-34.2 HG LEU 87 - HB2 PRO 109 far 0 85 0 - 9.8-33.1 Violated in 20 structures by 2.83 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 118 - HB3 PRO 109 far 5 68 8 - 5.8-8.2 HA LEU 118 - HB3 PRO 409 far 0 68 0 - 6.6-70.5 HA GLU 76 - HB3 PRO 109 far 0 65 0 - 7.6-44.7 HA LEU 86 - HB3 PRO 109 far 0 73 0 - 9.2-32.0 HA ARG 103 - HB3 PRO 109 far 0 90 0 - 10.0-14.2 Violated in 20 structures by 2.46 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 10 assignments used, quality = 0.00: HA ARG 103 - HB3 PRO 126 far 7 94 8 - 4.3-22.6 HA LEU 118 - HB2 PRO 109 far 4 83 5 - 4.7-6.8 HA LEU 118 - HB3 PRO 126 far 2 78 3 - 5.1-17.2 HA LEU 118 - HB2 PRO 409 far 0 83 0 - 6.2-72.0 HA ARG 103 - HB2 PRO 109 far 0 97 0 - 8.7-13.2 HA PRO 98 - HB3 PRO 126 far 0 93 0 - 8.7-25.0 HA GLU 99 - HB3 PRO 126 far 0 76 0 - 8.9-22.3 HA GLU 76 - HB2 PRO 109 far 0 81 0 - 9.0-43.4 HA GLU 99 - HB2 PRO 109 far 0 81 0 - 9.4-19.3 HA ARG 103 - HB2 PRO 409 far 0 97 0 - 9.9-76.3 Violated in 20 structures by 2.41 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 100 2.3-3.6 560=93, 1255/2.3=43...(14) H GLY 110 - HA PRO 409 far 5 97 5 - 1.9-72.8 H GLU 113 - HA PRO 409 far 0 100 0 - 6.0-72.9 H GLU 113 - HA PRO 109 far 0 100 0 - 6.5-9.4 Violated in 15 structures by 0.18 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.95: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.8-4.3 4.1=100 H GLU 113 + HB3 PRO 109 OK 70 98 78 92 4.8-6.7 543/1283=64, 550/3740=49...(6) H GLY 110 - HB3 PRO 409 far 4 85 5 - 1.5-71.7 H VAL 88 - HB3 PRO 109 far 0 78 0 - 6.5-32.0 H GLU 113 - HB3 PRO 409 far 0 98 0 - 7.3-71.8 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 1.6-4.6 4.1=100 H GLU 113 - HB2 PRO 109 far 15 100 15 - 6.4-7.9 H GLY 110 - HB2 PRO 409 far 5 97 5 - 2.3-72.8 H GLU 113 - HB2 PRO 409 far 0 100 0 - 7.9-73.0 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 8 assignments used, quality = 0.76: H ALA 115 + HG3 PRO 109 OK 76 78 98 100 2.1-4.9 3704/2.3=91, 3701/2.3=80...(20) H VAL 104 - HG3 PRO 109 far 7 100 8 - 5.5-9.9 H GLY 121 - HG3 PRO 409 far 2 100 3 - 2.7-69.9 H ALA 115 - HG3 PRO 409 far 0 78 0 - 6.8-76.1 H GLY 128 - HG3 PRO 109 far 0 60 0 - 7.8-24.6 H GLY 121 - HG3 PRO 109 far 0 100 0 - 8.6-11.8 H VAL 104 - HG3 PRO 409 far 0 100 0 - 8.9-76.2 H ARG 70 - HG3 PRO 109 far 0 99 0 - 9.5-36.0 Violated in 3 structures by 0.15 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 18 assignments used, quality = 0.00: H VAL 104 - HG3 PRO 97 far 7 95 8 - 5.7-9.9 H ARG 124 - HG3 PRO 398 far 3 67 5 - 4.0-75.1 H GLY 121 - HG2 PRO 409 far 2 97 3 - 2.2-71.5 H VAL 104 - HG2 PRO 109 far 2 97 3 - 5.9-10.2 H GLY 121 - HG3 PRO 98 far 2 93 3 - 5.6-23.5 H ARG 124 - HG3 PRO 97 far 2 69 3 - 4.5-16.5 H VAL 104 - HG3 PRO 398 far 0 93 0 - 6.6-82.2 H GLY 121 - HG3 PRO 398 far 0 93 0 - 7.1-78.2 H VAL 104 - HG2 PRO 409 far 0 97 0 - 7.3-77.7 H GLY 121 - HG2 PRO 109 far 0 97 0 - 7.6-11.8 H GLY 121 - HG3 PRO 97 far 0 95 0 - 7.8-20.4 H VAL 104 - HG3 PRO 397 far 0 95 0 - 7.8-81.6 H ARG 124 - HG3 PRO 98 far 0 67 0 - 8.3-20.2 H ARG 124 - HG3 PRO 397 far 0 69 0 - 8.3-72.5 H ARG 124 - HG2 PRO 409 far 0 71 0 - 8.5-68.1 H GLY 121 - HG3 PRO 397 far 0 95 0 - 8.5-75.7 H VAL 104 - HG3 PRO 98 far 0 93 0 - 8.7-11.0 H ARG 70 - HG2 PRO 109 far 0 92 0 - 9.6-34.3 Violated in 18 structures by 1.34 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 6 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-3.7 1261=100, 553/2.3=92...(17) HE21 GLN 107 - HB3 PRO 109 poor 9 65 33 43 4.1-10.8 1240/3685=11...(6) H SER 111 - HB3 PRO 409 far 5 100 5 - 4.3-71.6 H GLN 107 - HB3 PRO 109 far 2 100 3 - 6.4-9.2 HE21 GLN 107 - HB3 PRO 409 far 0 65 0 - 6.5-73.2 H GLN 107 - HB3 PRO 409 far 0 100 0 - 6.7-76.8 Violated in 1 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.92: H ALA 115 + HB3 PRO 109 OK 92 95 98 100 2.0-3.3 3704/1.8=93, 1283=89...(21) H GLY 121 - HB3 PRO 409 far 2 99 3 - 4.6-71.1 H ALA 115 - HB3 PRO 409 far 2 95 3 - 5.6-74.2 H GLY 128 - HB3 PRO 109 far 0 83 0 - 7.0-24.5 H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.4-11.8 H GLY 121 - HB3 PRO 109 far 0 99 0 - 8.7-10.8 H VAL 104 - HB3 PRO 409 far 0 99 0 - 9.3-77.4 Violated in 4 structures by 0.29 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 8 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.6-4.7 1261/1.8=97, 553/2.3=92...(12) H GLN 107 - HB2 PRO 109 far 15 100 15 - 5.8-8.0 HE21 GLN 107 - HB2 PRO 109 poor 12 65 35 51 2.7-9.1 1240/3689=13...(8) HE21 GLN 107 - HB3 PRO 126 far 6 61 10 - 2.7-19.9 H SER 111 - HB2 PRO 409 far 5 100 5 - 5.4-72.7 H GLN 107 - HB2 PRO 409 far 2 100 3 - 6.1-77.9 H GLN 107 - HB3 PRO 126 far 2 98 3 - 5.4-22.6 HE21 GLN 107 - HB2 PRO 409 far 0 65 0 - 7.4-74.7 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.92: H ALA 115 + HB3 PRO 109 OK 92 95 98 100 2.0-3.3 3704/1.8=93, 1283=89...(21) H GLY 121 - HB3 PRO 409 far 2 99 3 - 4.6-71.1 H ALA 115 - HB3 PRO 409 far 2 95 3 - 5.6-74.2 H GLY 128 - HB3 PRO 109 far 0 83 0 - 7.0-24.5 H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.4-11.8 H GLY 121 - HB3 PRO 109 far 0 99 0 - 8.7-10.8 H VAL 104 - HB3 PRO 409 far 0 99 0 - 9.3-77.4 Violated in 4 structures by 0.29 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 10 assignments used, quality = 0.92: H ALA 115 + HB2 PRO 109 OK 92 95 98 100 3.0-4.2 1283/1.8=74, 2.9/1684=48...(19) H GLY 128 - HB3 PRO 126 poor 20 78 25 - 2.3-7.8 H GLY 121 - HB2 PRO 409 far 2 99 3 - 4.3-72.7 H VAL 104 - HB3 PRO 126 far 2 97 3 - 5.2-22.3 H ALA 115 - HB2 PRO 409 far 0 95 0 - 5.7-75.3 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.0-11.0 H GLY 128 - HB2 PRO 109 far 0 83 0 - 6.6-24.1 H GLY 121 - HB3 PRO 126 far 0 97 0 - 6.9-15.2 H GLY 121 - HB2 PRO 109 far 0 99 0 - 7.3-9.4 H VAL 104 - HB2 PRO 409 far 0 99 0 - 7.7-78.9 Violated in 11 structures by 0.32 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 5 assignments used, quality = 0.98: H ARG 108 + HD2 PRO 109 OK 98 100 100 98 1.6-4.7 4.8=86, 1247/2.3=53...(10) H ARG 108 - HD2 PRO 409 far 7 100 8 - 2.5-76.5 H ARG 124 - HD2 PRO 409 far 0 90 0 - 7.5-68.8 H LEU 84 - HD2 PRO 109 far 0 57 0 - 7.7-34.9 H ARG 78 - HD2 PRO 109 far 0 98 0 - 9.8-41.9 Violated in 1 structures by 0.01 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 6 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 97 100 98 100 3.3-6.3 529/1.8=98, 491/3706=78...(7) H SER 111 + HD2 PRO 109 OK 92 95 98 100 3.5-5.6 1261/3.0=88, 1262/2.3=88...(10) HE21 GLN 107 + HD2 PRO 109 OK 41 85 73 67 1.7-8.9 3920/3940=21...(8) HE21 GLN 107 - HD2 PRO 409 far 6 85 8 - 6.2-74.1 H GLN 107 - HD2 PRO 409 far 5 100 5 - 4.2-77.8 H SER 111 - HD2 PRO 409 far 0 95 0 - 7.8-73.1 Violated in 1 structures by 0.05 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 6 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 97 100 98 100 3.7-6.4 529=97, 491/4.8=75...(9) H SER 111 + HD3 PRO 109 OK 92 95 98 100 3.9-5.6 1261/3.0=88, 1262/2.3=88...(11) HE21 GLN 107 + HD3 PRO 109 OK 44 85 58 90 1.8-8.4 3.9/3616=52, 6.6/529=44...(12) HE21 GLN 107 - HD3 PRO 409 far 6 85 8 - 4.5-72.4 H GLN 107 - HD3 PRO 409 far 5 100 5 - 3.2-76.1 H SER 111 - HD3 PRO 409 far 2 95 3 - 6.6-74.8 Violated in 2 structures by 0.04 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 5 assignments used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 1.8-4.7 4.8=100 H ARG 108 - HD3 PRO 409 far 7 100 8 - 4.2-74.7 H LEU 84 - HD3 PRO 109 far 0 57 0 - 7.3-36.2 H ARG 124 - HD3 PRO 409 far 0 90 0 - 8.8-67.0 H ARG 78 - HD3 PRO 109 far 0 98 0 - 9.6-43.2 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 4 assignments used, quality = 0.97: HA PRO 109 + HA2 GLY 110 OK 97 100 100 97 4.3-4.7 3693/3.0=77, 553/3.6=54...(7) HA PRO 109 - HA2 GLY 410 far 2 100 3 - 4.1-71.9 HA SER 79 - HA2 GLY 110 far 0 95 0 - 8.0-44.8 HB2 SER 79 - HA2 GLY 110 far 0 95 0 - 9.6-43.5 Violated in 20 structures by 0.36 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 3 out of 16 assignments used, quality = 0.99: HG2 PRO 109 + HA2 GLY 110 OK 93 98 95 100 4.6-6.8 3.8/3711=76, 2.3/3714=72...(8) QB GLU 114 + HA2 GLY 110 OK 88 89 100 100 2.0-4.4 3857/3.6=78...(10) QB GLU 85 + HA2 GLY 110 OK 31 68 58 79 3.9-33.1 3041/3.6=54, 3043/3.0=52 QB GLU 85 - HA2 GLY 410 far 7 68 10 - 4.0-51.2 QB GLU 114 - HA2 GLY 410 far 4 89 5 - 5.3-53.7 HB2 PRO 112 - HA2 GLY 410 far 2 100 3 - 4.5-75.1 QB PRO 75 - HA2 GLY 110 far 2 99 3 - 5.0-39.3 HG2 PRO 109 - HA2 GLY 410 far 2 98 3 - 5.4-72.0 QB GLN 59 - HA2 GLY 110 far 2 95 3 - 6.2-27.6 HB3 PRO 58 - HA2 GLY 110 far 2 78 3 - 5.6-27.3 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 7.1-10.9 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 8.0-10.0 HB2 LEU 118 - HA2 GLY 410 far 0 73 0 - 8.2-67.7 QB GLU 67 - HA2 GLY 110 far 0 71 0 - 8.7-36.9 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.6-14.3 QB GLN 59 - HA2 GLY 410 far 0 95 0 - 9.8-55.6 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 5 assignments used, quality = 0.69: QD1 LEU 89 + HA2 GLY 110 OK 69 93 75 99 3.1-28.1 3715/1.8=77, 1264/3.6=72...(5) QD1 LEU 89 - HA2 GLY 410 far 12 93 13 - 3.9-44.6 QD2 LEU 93 - HA2 GLY 110 far 5 100 5 - 5.8-22.8 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 7.0-45.5 Violated in 9 structures by 3.06 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 3.9-5.3 2.3/3711=96, 1261/3.6=87...(10) HB3 GLU 113 - HA2 GLY 110 far 7 65 10 - 5.6-10.5 HB3 PRO 109 - HA2 GLY 410 far 5 100 5 - 3.4-70.9 HB2 LYS 80 - HA2 GLY 110 far 4 87 5 - 6.9-40.6 QB ALA 61 - HA2 GLY 110 far 2 100 3 - 6.8-24.8 HB3 PRO 112 - HA2 GLY 410 far 2 89 3 - 6.1-73.9 HB3 GLU 113 - HA2 GLY 410 far 2 65 3 - 3.4-76.4 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.3-9.5 Violated in 3 structures by 0.04 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.72: QD1 LEU 89 + HA3 GLY 110 OK 72 93 78 99 1.7-27.8 3713/1.8=81, 1264/3.6=74...(5) QD2 LEU 93 - HA3 GLY 110 far 12 100 13 - 4.9-22.4 QD1 LEU 89 - HA3 GLY 410 far 12 93 13 - 2.8-45.1 QD2 LEU 93 - HA3 GLY 410 far 2 100 3 - 6.2-46.0 Violated in 7 structures by 2.89 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 4 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 2.7-3.5 3.6=100 H SER 111 - HA2 GLY 410 far 2 99 3 - 4.0-75.4 H GLN 107 - HA2 GLY 410 far 0 92 0 - 8.1-73.9 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.5-11.0 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 4 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.4-3.0 3.0=100 H GLY 110 - HA2 GLY 410 far 2 100 3 - 3.8-73.8 H GLU 113 - HA2 GLY 410 far 2 99 3 - 4.4-75.8 H GLU 113 - HA2 GLY 110 far 2 99 3 - 4.5-8.3 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 4 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.8-3.6 3.6=100 H SER 111 - HA3 GLY 410 far 2 99 3 - 5.1-74.4 H GLN 107 - HA3 GLY 410 far 0 92 0 - 6.8-73.0 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.8-11.1 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 6 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.6 3.0=100 H GLU 113 - HA3 GLY 410 far 2 100 3 - 5.0-76.4 H GLY 110 - HA3 GLY 410 far 2 96 3 - 4.2-72.8 H GLU 113 - HA3 GLY 110 far 0 100 0 - 5.8-8.8 H VAL 88 - HA3 GLY 110 far 0 60 0 - 7.3-35.9 H VAL 88 - HA3 GLY 410 far 0 60 0 - 9.0-71.4 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 8 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 2 60 3 - 4.4-6.1 HA ARG 108 - HB3 SER 111 far 0 99 0 - 6.7-10.4 HA3 GLY 110 - HB3 SER 411 far 0 60 0 - 7.6-75.2 HA ARG 108 - HB3 SER 411 far 0 99 0 - 7.8-74.9 HA GLN 107 - HB3 SER 411 far 0 87 0 - 8.0-71.5 HA GLN 107 - HB3 SER 111 far 0 87 0 - 8.8-14.5 HB2 SER 111 - HB3 SER 411 far 0 100 0 - 9.3-77.8 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.38: HA2 GLY 110 + HB3 SER 111 OK 38 76 65 77 4.1-5.5 3728/1.8=39, ~559=21...(9) HA GLU 81 - HB3 SER 411 far 5 98 5 - 3.5-75.4 HA GLU 81 - HB3 SER 111 lone 0 98 38 1 3.0-37.8 HA2 GLY 110 - HB3 SER 411 far 0 76 0 - 6.9-74.6 HD3 PRO 58 - HB3 SER 111 far 0 65 0 - 8.9-23.2 QA GLY 128 - HB3 SER 111 far 0 100 0 - 9.1-27.1 Violated in 20 structures by 1.42 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 HA SER 111 - HB3 SER 411 far 0 100 0 - 7.5-76.6 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 4 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 3.2-4.0 3.8=100 H SER 111 - HB3 SER 411 far 0 100 0 - 7.8-75.2 H GLN 107 - HB3 SER 411 far 0 99 0 - 9.2-73.5 H GLN 107 - HB3 SER 111 far 0 99 0 - 9.4-14.4 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 6 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 2.1-3.6 550/1.8=93, 545/3.0=66...(12) H GLY 110 + HB3 SER 111 OK 71 96 75 99 4.8-6.2 3.0/3722=78, 537/3.8=74...(12) H VAL 88 - HB3 SER 111 far 6 60 10 - 5.6-34.7 H VAL 88 - HB3 SER 411 far 2 60 3 - 5.3-74.4 H GLY 110 - HB3 SER 411 far 0 96 0 - 7.7-73.6 H GLU 113 - HB3 SER 411 far 0 100 0 - 8.5-77.7 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA SER 111 - HB2 SER 411 far 0 100 0 - 9.0-77.5 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 14 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 5 90 5 - 4.1-6.0 HD2 PRO 75 - HB2 SER 111 far 0 100 0 - 5.0-45.1 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 5.1-45.1 HA GLN 71 - HB2 SER 111 far 0 89 0 - 6.5-44.4 HA PHE 92 - HB2 SER 411 far 0 100 0 - 7.2-78.4 HA GLN 91 - HB2 SER 111 far 0 68 0 - 7.4-29.9 HB3 SER 79 - HB2 SER 411 far 0 100 0 - 8.1-74.3 QA GLY 127 - HB2 SER 111 far 0 63 0 - 8.5-26.0 HA GLN 91 - HB2 SER 411 far 0 68 0 - 8.8-74.0 HA GLN 105 - HB2 SER 111 far 0 78 0 - 8.9-17.6 QA GLY 121 - HB2 SER 411 far 0 85 0 - 9.0-47.0 HA PHE 92 - HB2 SER 111 far 0 100 0 - 9.2-28.8 HB3 SER 111 - HB2 SER 411 far 0 100 0 - 9.3-77.8 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 2 out of 8 assignments used, quality = 0.91: HA2 GLY 110 + HB2 SER 111 OK 77 90 88 97 3.8-5.8 3722/1.8=77, 3.6/554=57...(9) HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 1.1-4.5 1.8/3734=76, 4.9=57...(16) HA GLU 81 - HB2 SER 411 far 7 100 8 - 2.7-76.2 HA GLU 81 - HB2 SER 111 lone 1 100 40 1 2.4-39.2 HA2 GLY 110 - HB2 SER 411 far 0 90 0 - 6.6-74.3 QA GLY 128 - HB2 SER 111 far 0 100 0 - 7.7-27.6 HD3 PRO 58 - HB2 SER 111 far 0 83 0 - 9.1-24.4 HD3 PRO 112 - HB2 SER 411 far 0 60 0 - 9.9-77.0 Violated in 0 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 2 out of 9 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA3 GLY 110 + HA SER 111 OK 41 60 83 83 4.3-5.0 4.8=28, 1.8/3730=25...(11) HA ARG 108 - HA SER 111 far 0 99 0 - 4.8-8.9 HA3 GLY 110 - HA SER 411 far 0 60 0 - 6.2-73.7 HA GLN 107 - HA SER 411 far 0 87 0 - 6.4-70.1 HA ARG 108 - HA SER 411 far 0 99 0 - 7.3-73.4 HA GLN 107 - HA SER 111 far 0 87 0 - 7.5-13.2 HB2 SER 111 - HA SER 411 far 0 100 0 - 9.0-77.5 HA ALA 61 - HA SER 111 far 0 99 0 - 9.4-29.7 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 15 assignments used, quality = 0.99: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.4-2.9 3.8=98, 1.8/3732=77...(20) HA2 GLY 110 + HA SER 111 OK 88 100 93 95 4.5-5.3 4.8=47, 3713/3737=35...(10) HA GLU 81 - HA SER 411 far 5 93 5 - 3.7-75.0 HA ARG 66 - HA SER 111 far 4 85 5 - 4.3-36.9 HA2 GLY 110 - HA SER 411 far 3 100 3 - 4.6-73.0 HA GLU 81 - HA SER 111 lone 0 93 28 1 4.0-38.1 HA GLU 113 - HA SER 411 far 0 81 0 - 5.4-75.4 HA LYS 80 - HA SER 111 far 0 60 0 - 6.2-40.5 HA GLU 113 - HA SER 111 far 0 81 0 - 6.9-7.4 HD3 PRO 58 - HA SER 111 far 0 100 0 - 7.1-22.5 HA LYS 80 - HA SER 411 far 0 60 0 - 7.5-71.9 HA VAL 104 - HA SER 111 far 0 78 0 - 8.1-13.0 HA ARG 66 - HA SER 411 far 0 85 0 - 8.6-73.2 QA GLY 128 - HA SER 111 far 0 85 0 - 9.0-27.0 HD3 PRO 112 - HA SER 411 far 0 95 0 - 9.3-75.7 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 15 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 96 98 100 97 4.4-4.4 3.6/3732=50, 4.8=46...(11) HD2 PRO 75 - HA SER 111 far 2 97 3 - 4.2-44.5 HA GLN 105 - HA SER 111 far 0 92 0 - 6.6-15.7 HB3 SER 79 - HA SER 111 far 0 99 0 - 7.2-44.0 HA PHE 92 - HA SER 411 far 0 100 0 - 7.2-77.1 QA GLY 121 - HA SER 411 far 0 96 0 - 7.5-46.1 HB3 SER 111 - HA SER 411 far 0 100 0 - 7.5-76.6 HA PHE 92 - HA SER 111 far 0 100 0 - 7.9-28.0 HA GLN 71 - HA SER 111 far 0 97 0 - 8.0-44.0 HA GLN 91 - HA SER 111 far 0 85 0 - 8.0-29.4 HA PRO 112 - HA SER 411 far 0 98 0 - 8.9-75.5 HA GLN 91 - HA SER 411 far 0 85 0 - 9.0-72.8 QA GLY 127 - HA SER 111 far 0 81 0 - 9.6-25.3 HB3 SER 79 - HA SER 411 far 0 99 0 - 9.9-73.0 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.6-3.0 3.8=88, 3733/3.0=47...(18) HA ARG 74 - HA SER 111 far 5 100 5 - 4.2-46.1 HD2 PRO 112 - HA SER 411 far 0 100 0 - 7.7-76.6 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 6 assignments used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 1.3-2.7 3763/1.8=69, 3732/3.0=63...(15) HA ALA 63 - HB3 SER 111 far 0 73 0 - 5.7-35.2 HA ARG 74 - HB3 SER 111 far 0 99 0 - 6.4-45.2 HA GLN 64 - HB3 SER 111 far 0 100 0 - 8.2-35.2 HA ALA 63 - HB3 SER 411 far 0 73 0 - 8.3-78.2 HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 10.0-76.9 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 4 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.3-3.4 3763=87, 3732/3.0=64...(15) HA ARG 74 - HB2 SER 111 far 0 98 0 - 6.3-46.7 HA GLN 64 - HB2 SER 111 far 0 81 0 - 9.3-36.6 HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 9.3-77.9 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 3 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 2.8-4.1 3.8=100 H SER 111 - HB2 SER 411 far 0 100 0 - 8.3-74.9 H GLN 107 - HB2 SER 111 far 0 99 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 2 out of 6 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 3.4-4.7 550=100, 545/3.0=61...(6) H GLY 110 + HB2 SER 111 OK 45 96 48 99 4.8-6.7 537/554=71, ~3722=49...(8) H VAL 88 - HB2 SER 111 poor 12 60 20 - 4.5-36.2 H VAL 88 - HB2 SER 411 far 2 60 3 - 4.2-75.4 H GLU 113 - HB2 SER 411 far 0 100 0 - 7.5-77.4 H GLY 110 - HB2 SER 411 far 0 96 0 - 7.5-73.3 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.70: QD1 LEU 89 + HA SER 111 OK 70 92 78 99 1.8-28.2 3193=76, 1264/3.0=59...(8) QD1 LEU 89 - HA SER 411 far 14 92 15 - 1.9-47.4 QD2 LEU 93 - HA SER 111 far 7 100 8 - 3.4-21.8 QD2 LEU 93 - HA SER 411 far 7 100 8 - 3.7-48.4 ?HB3 LEU 73 - HA SER 111 far 2 98 3 - 4.9-41.7 HG LEU 73 - HA SER 111 far 0 98 0 - 6.8-40.6 Violated in 8 structures by 2.85 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 4 out of 18 assignments used, quality = 1.00: HB2 PRO 112 + HB3 SER 111 OK 100 100 100 100 5.0-5.8 3.0/3733=87, ~3734=64...(15) QB GLU 114 + HB3 SER 111 OK 87 95 100 92 1.9-5.4 3857/3.8=78, ~572=36...(5) HG2 PRO 109 + HB3 SER 111 OK 43 100 50 87 5.1-7.9 ~3740=56, 1260/3.8=38...(5) QB GLU 85 + HB3 SER 111 OK 34 78 65 68 2.1-32.6 3041/3.8=57...(3) QB GLU 85 - HB3 SER 411 far 12 78 15 - 3.2-54.3 QB GLU 67 - HB3 SER 111 far 4 81 5 - 5.4-34.8 QB GLN 59 - HB3 SER 111 far 2 98 3 - 5.7-26.2 QB PRO 75 - HB3 SER 111 far 2 96 3 - 5.6-38.0 QB GLU 114 - HB3 SER 411 far 2 95 3 - 6.2-53.6 HB3 PRO 58 - HB3 SER 111 far 0 68 0 - 6.8-25.7 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 7.4-12.3 QB GLN 59 - HB3 SER 411 far 0 98 0 - 8.2-55.6 QB PRO 75 - HB3 SER 411 far 0 96 0 - 8.3-52.3 HG2 PRO 109 - HB3 SER 411 far 0 100 0 - 8.5-71.8 HB3 PRO 58 - HB3 SER 411 far 0 68 0 - 8.7-75.9 HB2 LEU 118 - HB3 SER 411 far 0 83 0 - 9.0-67.5 QB GLN 105 - HB3 SER 111 far 0 99 0 - 9.6-17.2 HB2 PRO 112 - HB3 SER 411 far 0 100 0 - 9.7-78.7 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 3 out of 10 assignments used, quality = 0.99: HB3 PRO 112 + HB3 SER 111 OK 93 93 100 100 5.0-5.6 3.0/3733=80, ~3734=56...(16) HB3 PRO 109 + HB3 SER 111 OK 80 99 88 93 4.5-6.4 1261/3.8=69, 3740/1.8=39...(6) HB3 GLU 113 + HB3 SER 111 OK 30 73 98 42 4.2-6.3 4.0/3725=33, 3773/3733=13 HB2 LYS 80 - HB3 SER 111 far 12 81 15 - 3.3-39.5 HB2 LYS 80 - HB3 SER 411 far 4 81 5 - 5.4-74.6 HB2 ARG 74 - HB3 SER 111 far 2 65 3 - 5.4-46.6 HB3 GLU 113 - HB3 SER 411 far 0 73 0 - 6.5-76.4 HB3 PRO 109 - HB3 SER 411 far 0 99 0 - 6.7-70.7 QB ALA 61 - HB3 SER 111 far 0 100 0 - 9.1-22.9 QB ALA 61 - HB3 SER 411 far 0 100 0 - 9.4-50.5 Violated in 1 structures by 0.01 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 1 out of 8 assignments used, quality = 0.67: HB3 PRO 109 + HB2 SER 111 OK 67 92 83 89 4.4-7.1 1261/554=70, 3694/550=23...(6) HB2 LYS 80 - HB2 SER 111 far 15 100 15 - 2.6-40.8 QB ARG 66 - HB2 SER 111 lone 4 97 33 12 2.5-34.2 185/3762=12 HB2 LYS 80 - HB2 SER 411 far 2 100 3 - 4.5-75.5 QB ARG 66 - HB2 SER 411 far 2 97 3 - 5.3-57.0 HB3 PRO 109 - HB2 SER 411 far 0 92 0 - 7.8-70.4 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.0-50.5 QB ALA 61 - HB2 SER 111 far 0 78 0 - 9.1-24.0 Violated in 17 structures by 1.23 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 2 out of 13 assignments used, quality = 0.44: HG3 GLU 114 + HA PRO 112 OK 27 100 30 90 4.4-7.5 3865/3804=55...(5) HB2 LEU 89 + HA PRO 112 OK 24 100 40 59 3.4-29.9 3.9/3805=25, 3758/3.6=23...(5) HB2 LEU 89 - HA PRO 412 far 10 100 10 - 4.7-73.9 HG3 GLU 85 - HA PRO 412 far 5 99 5 - 5.8-71.1 HG3 GLU 85 - HA PRO 112 far 5 99 5 - 6.2-32.6 HG3 GLU 114 - HA PRO 412 far 2 100 3 - 4.0-75.7 HG2 PRO 58 - HA PRO 112 far 2 99 3 - 4.6-20.6 HB VAL 119 - HA PRO 112 far 0 100 0 - 6.7-11.1 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 7.1-75.3 HG3 GLU 76 - HA PRO 112 far 0 89 0 - 8.8-41.0 HB2 GLN 64 - HA PRO 112 far 0 90 0 - 9.4-30.6 HG2 PRO 97 - HA PRO 112 far 0 89 0 - 9.6-18.3 HB VAL 119 - HA PRO 412 far 0 100 0 - 9.6-73.5 Violated in 16 structures by 0.82 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 115 + HA PRO 112 OK 94 100 100 94 2.2-3.4 2.9/3804=43...(13) HG LEU 62 + HA PRO 112 OK 76 99 78 100 2.1-26.8 2.1/3746=49, 2.1/3745=46...(25) HG LEU 62 - HA PRO 412 far 15 99 15 - 1.5-79.5 QB ALA 115 - HA PRO 412 far 0 100 0 - 7.4-45.6 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 19 assignments used, quality = 0.85: QG1 VAL 88 + HA PRO 112 OK 85 100 85 100 1.4-24.2 3796/2.3=80, 3794/2.3=79...(21) QG1 VAL 88 - HA PRO 412 far 15 100 15 - 2.6-46.8 QD1 LEU 93 - HA PRO 112 far 11 60 18 - 4.3-18.9 QG2 ILE 100 - HA PRO 112 far 10 99 10 - 4.5-14.1 QD1 LEU 118 - HA PRO 112 far 7 68 10 - 5.6-8.3 QD1 LEU 93 - HA PRO 412 far 5 60 8 - 4.0-46.8 QD2 LEU 118 - HA PRO 412 far 2 98 3 - 5.2-41.9 QD2 LEU 118 - HA PRO 112 far 2 98 3 - 5.8-8.2 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 5.9-17.4 QG1 VAL 77 - HA PRO 112 far 0 100 0 - 6.1-35.1 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.5-29.3 QD1 LEU 118 - HA PRO 412 far 0 68 0 - 7.6-42.6 QG2 VAL 77 - HA PRO 112 far 0 83 0 - 7.6-34.8 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 7.6-13.1 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 8.4-78.9 QG2 ILE 100 - HA PRO 412 far 0 99 0 - 8.6-46.8 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 9.3-39.8 QD1 ILE 100 - HA PRO 412 far 0 68 0 - 9.6-45.1 Violated in 4 structures by 1.64 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 9 assignments used, quality = 0.58: QD1 LEU 65 + HA PRO 112 OK 58 100 60 96 3.5-21.8 3793/2.3=41, 2394=36...(16) QD2 LEU 89 - HA PRO 112 poor 16 90 28 63 2.1-23.0 1680/3742=26...(8) QD1 LEU 65 - HA PRO 412 far 8 100 8 - 4.1-45.8 QD2 LEU 89 - HA PRO 412 far 7 90 8 - 2.3-45.5 QD1 LEU 84 - HA PRO 112 far 5 93 5 - 3.9-29.8 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 5.0-28.1 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 6.8-41.7 QD1 LEU 84 - HA PRO 412 far 0 93 0 - 7.5-42.4 Violated in 20 structures by 2.77 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.72: QD1 LEU 62 + HA PRO 112 OK 72 85 85 100 1.9-20.6 3792/2.3=81, 2.1/3746=77...(25) QD1 LEU 62 - HA PRO 412 far 13 85 15 - 2.2-47.9 Violated in 3 structures by 1.13 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.85: QD2 LEU 62 + HA PRO 112 OK 85 100 85 100 1.5-21.4 8210/2.3=87, 3751/2.3=71...(31) QD2 LEU 62 - HA PRO 412 far 15 100 15 - 1.8-48.4 QD1 LEU 73 - HA PRO 112 far 2 100 3 - 5.5-29.5 QD1 LEU 73 - HA PRO 412 far 0 100 0 - 8.2-40.8 Violated in 4 structures by 1.37 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.85: QD2 LEU 62 + HG3 PRO 112 OK 85 100 85 100 2.0-23.5 8210/2.3=83...(27) QD1 LEU 73 - HG3 PRO 112 far 17 100 18 - 4.5-31.7 QD2 LEU 62 - HG3 PRO 412 far 15 100 15 - 3.7-48.9 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 6.4-43.4 Violated in 6 structures by 1.72 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.72: QD1 LEU 62 + HG3 PRO 112 OK 72 85 85 100 3.0-23.1 2.1/3747=83, 3792/2.3=83...(21) QD1 LEU 62 - HG3 PRO 412 far 13 85 15 - 4.6-46.5 Violated in 14 structures by 1.81 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 2 out of 7 assignments used, quality = 0.92: QD2 LEU 62 + HG2 PRO 112 OK 85 100 85 100 3.1-24.1 8210/2.3=96, 3747/1.8=93...(26) QD1 LEU 73 + HG2 PRO 112 OK 48 100 53 91 4.1-31.8 2997/8314=70...(9) QD2 LEU 62 - HG2 PRO 412 far 15 100 15 - 3.4-47.8 QD1 LEU 73 - HG2 PRO 412 far 7 100 8 - 5.3-44.1 ?HB3 LEU 73 - HG2 PRO 112 far 2 40 5 - 5.1-40.9 HB3 ARG 44 - HG2 PRO 112 far 0 96 0 - 9.9-39.2 Violated in 3 structures by 1.48 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.81: QD1 LEU 62 + HG2 PRO 112 OK 81 96 85 100 3.5-22.9 3792/2.3=91, 3791/2.3=90...(21) QD1 LEU 62 - HG2 PRO 412 far 14 96 15 - 5.4-45.4 ?HB3 LEU 73 - HG2 PRO 112 far 3 70 5 - 5.1-40.9 Violated in 14 structures by 1.59 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.85: QD2 LEU 62 + HB3 PRO 112 OK 85 100 85 100 1.6-22.4 8210/1.8=94, 2.1/3791=76...(34) QD2 LEU 62 - HB3 PRO 412 far 15 100 15 - 1.9-48.9 QD1 LEU 73 - HB3 PRO 112 far 5 100 5 - 4.0-30.0 QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 6.4-42.7 Violated in 3 structures by 1.46 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.85: QD2 LEU 62 + HB2 PRO 112 OK 85 100 85 100 1.4-21.9 8210=97, 2.1/3792=70...(34) QD2 LEU 62 - HB2 PRO 412 far 15 100 15 - 1.9-49.8 QD1 LEU 73 - HB2 PRO 112 far 2 100 3 - 5.3-29.8 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 6.5-13.3 QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 7.0-42.6 QD1 LEU 73 - HB3 PRO 38 far 0 87 0 - 9.4-16.1 Violated in 3 structures by 1.60 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 8 assignments used, quality = 0.52: QD1 LEU 89 + HD3 PRO 112 OK 52 68 78 99 2.8-28.2 3775/1.8=74, 3737/3.8=60...(10) QD1 LEU 89 - HD3 PRO 412 far 10 68 15 - 1.6-48.7 QD2 LEU 93 - HD3 PRO 112 far 10 99 10 - 3.7-21.8 QD2 LEU 93 - HD3 PRO 412 far 7 99 8 - 4.6-47.9 ?HB3 LEU 73 - HD3 PRO 112 far 7 98 8 - 4.2-41.5 HG LEU 73 - HD3 PRO 112 far 2 100 3 - 5.7-39.8 HG LEU 73 - HD3 PRO 412 far 0 100 0 - 9.3-69.4 Violated in 8 structures by 2.76 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 3 out of 10 assignments used, quality = 0.90: HB3 LEU 89 + HD3 PRO 112 OK 64 100 65 99 1.8-34.1 3.1/3753=77, ~3775=54...(12) HB3 LEU 65 + HD3 PRO 112 OK 48 95 53 97 4.7-32.7 3787/2.3=52, ~3793=40...(14) HB3 LEU 62 + HD3 PRO 112 OK 47 78 60 100 4.8-31.5 ~3747=53, 3774/1.8=50...(24) HB3 LEU 89 - HD3 PRO 412 far 15 100 15 - 2.0-75.1 HB3 LEU 62 - HD3 PRO 412 far 8 78 10 - 5.3-76.5 ?HB3 LEU 73 - HD3 PRO 112 far 6 84 8 - 4.2-41.5 HB3 LEU 65 - HD3 PRO 412 far 5 95 5 - 6.2-77.0 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 6.8-38.5 HB3 LEU 86 - HD3 PRO 412 far 0 100 0 - 7.4-70.6 Violated in 7 structures by 1.50 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 3 out of 12 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG LEU 84 + HD3 PRO 112 OK 32 99 38 88 3.7-36.8 ~8314=56, 3786/2.3=20...(12) HG LEU 87 + HD3 PRO 112 OK 22 87 38 68 3.7-37.0 2.1/8226=22, ~3776=14...(13) HG LEU 84 - HD3 PRO 412 far 2 99 3 - 5.4-74.8 HG2 GLN 91 - HD3 PRO 112 far 2 97 3 - 5.2-29.1 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 6.4-72.5 HB3 ARG 74 - HD3 PRO 112 far 0 60 0 - 6.5-46.6 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 6.7-38.3 HG LEU 86 - HD3 PRO 412 far 0 81 0 - 6.9-69.9 HG3 PRO 112 - HD3 PRO 412 far 0 100 0 - 7.9-77.9 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 8.9-74.0 HB ILE 100 - HD3 PRO 112 far 0 96 0 - 9.8-19.1 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 13 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 - 5.1-39.8 HB3 GLU 113 - HD3 PRO 412 far 2 85 3 - 4.0-74.4 HB3 GLU 113 - HD3 PRO 112 far 2 85 3 - 5.4-7.5 HB2 ARG 74 - HD3 PRO 112 far 2 78 3 - 5.3-45.6 HB2 LYS 80 - HD3 PRO 412 far 2 68 3 - 4.7-73.6 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.2-7.9 HB3 PRO 109 - HD3 PRO 412 far 0 95 0 - 7.7-68.6 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.8-22.3 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 8.3-49.2 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 8.5-21.6 HG LEU 96 - HD3 PRO 412 far 0 71 0 - 9.7-77.2 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 9.9-77.2 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 15 87 18 - 4.3-37.7 HG2 GLN 59 - HD3 PRO 112 far 2 73 3 - 2.6-26.0 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 6.9-72.2 HB3 CYS 69 - HD3 PRO 412 far 0 87 0 - 7.4-70.8 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 9.7-77.5 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 1 out of 11 assignments used, quality = 0.41: HB2 LEU 89 + HD3 PRO 112 OK 41 78 55 96 1.8-33.3 3.1/3753=68, ~3775=46...(9) HG3 GLU 114 - HD3 PRO 112 poor 18 87 30 68 4.7-9.0 3863/4.8=43, 3741/3.6=19...(4) HB2 LEU 89 - HD3 PRO 412 far 12 78 15 - 3.1-76.2 HG3 GLU 85 - HD3 PRO 112 poor 11 60 40 45 2.7-35.9 3036/4.8=29...(4) HG3 GLU 85 - HD3 PRO 412 far 8 60 13 - 2.8-73.5 QB GLN 107 - HD3 PRO 112 far 2 97 3 - 4.7-12.8 QB GLN 107 - HD3 PRO 412 far 2 97 3 - 5.6-50.1 HG3 GLU 114 - HD3 PRO 412 far 2 87 3 - 4.3-72.6 HG3 GLU 76 - HD3 PRO 112 far 0 100 0 - 7.1-44.5 HG2 PRO 58 - HD3 PRO 112 far 0 65 0 - 7.2-23.5 HB2 GLN 64 - HD3 PRO 112 far 0 100 0 - 9.7-33.5 Violated in 11 structures by 3.71 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 58 - HD3 PRO 112 far 0 73 0 - 6.7-24.4 HG LEU 68 - HD3 PRO 112 far 0 97 0 - 7.6-34.4 HB2 GLN 101 - HD3 PRO 112 far 0 99 0 - 8.2-16.8 HB3 PRO 58 - HD3 PRO 412 far 0 73 0 - 8.7-74.0 Violated in 20 structures by 4.62 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 17 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 66 - HD2 PRO 112 poor 9 97 23 42 1.8-36.6 3782/2.3=18, 3780/2.3=9...(6) HA GLU 81 - HD2 PRO 412 far 4 76 5 - 3.2-75.1 HA2 GLY 110 - HD2 PRO 112 far 2 98 3 - 4.9-7.0 HA LYS 80 - HD2 PRO 112 far 2 83 3 - 5.0-40.5 HA GLU 81 - HD2 PRO 112 lone 0 76 45 1 2.5-38.5 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.3-5.6 HA LYS 80 - HD2 PRO 412 far 0 83 0 - 5.5-73.6 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 5.8-31.5 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 6.3-75.7 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 6.3-79.5 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 6.6-75.0 HA2 GLY 110 - HD2 PRO 412 far 0 98 0 - 7.0-73.3 HA VAL 104 - HD2 PRO 112 far 0 95 0 - 7.9-14.7 HD3 PRO 112 - HD2 PRO 412 far 0 100 0 - 8.4-77.5 HD3 PRO 58 - HD2 PRO 112 far 0 100 0 - 8.5-22.6 HA3 GLY 94 - HD2 PRO 112 far 0 78 0 - 9.3-26.1 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 4 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 74 - HD3 PRO 112 far 0 100 0 - 5.3-45.4 HD2 PRO 112 - HD3 PRO 412 far 0 100 0 - 8.4-77.5 HA GLN 64 - HD3 PRO 112 far 0 93 0 - 8.5-34.6 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 9 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 1.1-4.5 3734/1.8=86, 4.9=77...(16) HA ARG 108 - HD3 PRO 112 far 2 92 3 - 5.7-10.9 HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.6-7.2 HA ARG 108 - HD3 PRO 412 far 0 92 0 - 7.4-72.8 HA GLN 107 - HD3 PRO 412 far 0 65 0 - 7.5-69.4 HA3 GLY 110 - HD3 PRO 412 far 0 83 0 - 7.5-73.1 HA GLN 107 - HD3 PRO 112 far 0 65 0 - 7.8-15.3 HB2 SER 111 - HD3 PRO 412 far 0 98 0 - 9.9-77.0 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 9.9-28.5 Violated in 5 structures by 0.02 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 8 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.3-3.4 3734=99, 1.8/3733=80...(15) HA3 GLY 110 - HD2 PRO 112 far 2 65 3 - 5.5-7.1 HA ARG 108 - HD2 PRO 112 far 0 99 0 - 6.1-11.3 HA3 GLY 110 - HD2 PRO 412 far 0 65 0 - 7.2-73.9 HA ARG 108 - HD2 PRO 412 far 0 99 0 - 8.0-73.6 HA GLN 107 - HD2 PRO 412 far 0 83 0 - 8.4-70.2 HA GLN 107 - HD2 PRO 112 far 0 83 0 - 8.7-15.5 HB2 SER 111 - HD2 PRO 412 far 0 100 0 - 9.3-77.9 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.4-2.9 3.8=100 HA SER 111 - HD3 PRO 412 far 0 99 0 - 9.3-75.7 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.6-3.0 3.8=100 HA SER 111 - HD2 PRO 412 far 0 100 0 - 7.7-76.6 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.6-5.0 3732/2.3=86, 3767/1.8=68...(18) HA SER 111 - HG3 PRO 412 far 0 90 0 - 7.9-77.3 Violated in 2 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.6-4.9 3732/2.3=95, 3766/1.8=65...(18) HA SER 111 - HG2 PRO 412 far 0 100 0 - 9.6-75.9 Violated in 3 structures by 0.01 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 15 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 1.3-2.7 3733=96, 1.8/3734=79...(15) HB3 SER 79 - HD2 PRO 112 far 2 95 3 - 4.8-44.3 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 5.8-28.7 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 6.0-29.0 HD2 PRO 75 - HD2 PRO 112 far 0 90 0 - 6.2-44.1 HA GLN 71 - HD2 PRO 112 far 0 100 0 - 7.6-43.3 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 7.7-27.9 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 8.2-74.6 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 8.5-79.0 HB3 SER 79 - HD2 PRO 412 far 0 95 0 - 8.7-74.7 HA GLN 105 - HD2 PRO 112 far 0 97 0 - 8.7-18.1 QA GLY 121 - HD2 PRO 412 far 0 99 0 - 8.9-46.3 HA PRO 112 - HD2 PRO 412 far 0 100 0 - 9.8-75.7 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 10.0-76.9 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 16 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 1.8-3.7 3733/1.8=79, 1.8/3762=69...(15) HA GLN 91 - HD3 PRO 112 far 2 93 3 - 5.5-29.5 HD2 PRO 75 - HD3 PRO 112 far 2 90 3 - 4.9-44.2 HA GLN 59 - HD3 PRO 112 far 2 63 3 - 4.9-27.7 HB3 SER 79 - HD3 PRO 112 far 0 95 0 - 5.8-44.3 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 6.4-27.4 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 6.9-78.8 HA GLN 71 - HD3 PRO 112 far 0 100 0 - 7.5-43.6 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 7.9-17.3 QA GLY 121 - HD3 PRO 412 far 0 99 0 - 8.5-45.7 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 8.7-76.0 HA GLN 91 - HD3 PRO 412 far 0 93 0 - 8.8-74.5 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.9-73.9 HA PRO 112 - HD3 PRO 412 far 0 100 0 - 8.9-74.9 HB3 SER 79 - HD3 PRO 412 far 0 95 0 - 9.8-74.5 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 CYS 69 - HD2 PRO 112 far 9 71 13 - 4.7-37.4 HB3 CYS 69 - HD2 PRO 412 far 0 71 0 - 8.5-70.9 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 4 assignments used, quality = 0.56: HB2 GLU 113 + HD2 PRO 112 OK 56 65 100 85 3.9-4.9 1268/549=72, 1.8/3773=18...(5) HB2 GLU 113 - HD2 PRO 412 far 2 65 3 - 5.8-76.7 HG LEU 68 - HD2 PRO 112 far 0 100 0 - 7.9-34.5 HB2 GLN 101 - HD2 PRO 112 far 0 95 0 - 9.8-18.1 Violated in 17 structures by 0.18 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 2 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 84 + HD2 PRO 112 OK 34 99 43 82 3.0-37.6 ~8314=54, 3786/2.3=20...(7) HG LEU 87 - HD2 PRO 112 poor 13 87 25 59 4.2-37.5 ~8226=16, ~3776=13...(9) HG LEU 84 - HD2 PRO 412 far 2 99 3 - 5.3-75.0 HG2 GLN 91 - HD2 PRO 112 far 2 97 3 - 4.6-28.8 HB3 ARG 74 - HD2 PRO 112 far 0 60 0 - 6.6-47.2 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 7.1-72.6 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 7.7-38.8 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 7.8-70.1 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 9.5-78.7 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 2 out of 12 assignments used, quality = 0.99: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.0-3.9 3.0=100 HB3 GLU 113 + HD2 PRO 112 OK 28 85 35 94 5.0-6.1 1.8/3771=77, 4.0/549=59...(6) HB2 LYS 80 - HD2 PRO 112 poor 15 68 23 - 3.5-39.9 HB2 LYS 80 - HD2 PRO 412 far 3 68 5 - 3.6-74.4 HB3 GLU 113 - HD2 PRO 412 far 2 85 3 - 5.6-75.2 HB2 ARG 74 - HD2 PRO 112 far 2 78 3 - 5.0-46.3 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.1-7.0 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 7.7-69.4 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 8.5-22.9 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 8.6-49.8 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 9.8-77.9 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 9.9-22.2 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 10 assignments used, quality = 0.68: HB3 LEU 62 + HD2 PRO 112 OK 55 92 60 100 5.0-32.4 ~3747=56, ~3748=52...(24) HB3 LEU 89 + HD2 PRO 112 OK 29 100 30 97 2.2-34.0 3.1/3775=77, ~3753=59...(6) HB3 LEU 65 - HD2 PRO 112 poor 19 83 23 - 5.4-32.7 HB3 LEU 62 - HD2 PRO 412 far 11 92 13 - 4.8-77.2 HB3 LEU 89 - HD2 PRO 412 far 10 100 10 - 3.6-75.3 ?HB3 LEU 73 - HD2 PRO 112 far 6 85 8 - 4.8-41.4 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 7.2-77.1 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.5-38.1 HB3 LEU 86 - HD2 PRO 412 far 0 98 0 - 7.7-70.8 Violated in 12 structures by 2.01 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 8 assignments used, quality = 0.54: QD1 LEU 89 + HD2 PRO 112 OK 54 68 80 99 3.3-28.6 3753/1.8=82...(7) QD1 LEU 89 - HD2 PRO 412 far 10 68 15 - 2.7-48.9 QD2 LEU 93 - HD2 PRO 112 far 7 99 8 - 4.6-22.3 ?HB3 LEU 73 - HD2 PRO 112 far 5 98 5 - 4.8-41.4 HG LEU 73 - HD2 PRO 112 far 2 100 3 - 5.9-40.4 QD2 LEU 93 - HD2 PRO 412 far 2 99 3 - 6.0-48.6 HG LEU 73 - HD2 PRO 412 far 0 100 0 - 9.8-69.6 Violated in 11 structures by 2.89 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 1 out of 10 assignments used, quality = 0.24: QD1 LEU 65 + HG3 PRO 112 OK 24 100 25 96 2.1-23.7 3793/2.3=40...(14) QD1 LEU 84 - HG3 PRO 112 poor 19 93 28 75 3.5-32.1 8314/1.8=61, 2.3/321=9...(8) QD1 LEU 87 - HG3 PRO 112 poor 14 93 30 49 2.5-30.3 3795/2.3=10, 3790/1.8=8...(12) QD2 LEU 89 - HG3 PRO 412 far 5 90 5 - 3.4-47.9 QD2 LEU 89 - HG3 PRO 112 far 2 90 3 - 4.1-25.8 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 5.0-48.4 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 5.1-45.0 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 5.4-44.2 Violated in 18 structures by 3.39 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 15 assignments used, quality = 0.85: QG1 VAL 88 + HG3 PRO 112 OK 85 100 85 100 1.9-26.3 3796/2.3=59, 3794/2.3=58...(21) QG1 VAL 88 - HG3 PRO 412 far 15 100 15 - 2.3-49.3 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.4-31.7 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.5-21.2 QG1 VAL 77 - HG3 PRO 112 far 0 100 0 - 6.0-37.6 QG2 VAL 77 - HG3 PRO 112 far 0 83 0 - 6.3-37.3 QG2 ILE 100 - HG3 PRO 112 far 0 99 0 - 7.0-17.1 QD1 LEU 93 - HG3 PRO 412 far 0 60 0 - 7.1-49.2 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 7.6-42.3 HB3 LEU 96 - HG3 PRO 112 far 0 93 0 - 7.9-20.2 QD2 LEU 118 - HG3 PRO 412 far 0 98 0 - 8.1-40.6 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.1-11.0 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.5-11.2 Violated in 8 structures by 2.09 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.81: QG2 VAL 88 + HG3 PRO 112 OK 81 99 83 100 1.7-28.6 3149/1.8=91, 2.1/3777=86...(14) QG2 VAL 88 - HG3 PRO 412 far 15 99 15 - 3.0-48.6 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 7.5-10.2 QG1 VAL 119 - HG3 PRO 412 far 0 68 0 - 7.5-43.4 Violated in 8 structures by 2.30 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 2 out of 9 assignments used, quality = 0.48: HB3 LEU 65 + HG3 PRO 112 OK 30 90 35 96 3.7-31.4 3787/1.8=68...(12) HG LEU 62 + HG3 PRO 112 OK 25 63 40 100 3.0-29.8 2.1/3747=71, 2.1/3748=62...(24) HG LEU 62 - HG3 PRO 412 far 9 63 15 - 3.5-77.9 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 5.8-77.6 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 6.6-25.0 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 7.9-37.2 HB3 LEU 86 - HG3 PRO 412 far 0 65 0 - 9.0-71.2 Violated in 13 structures by 2.36 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 3 out of 17 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG3 PRO 112 OK 75 96 83 96 4.1-6.0 3837/3748=30, ~549=28...(15) HA ARG 66 + HG3 PRO 112 OK 30 97 38 81 1.6-35.4 2429/3778=41...(14) HA LEU 62 - HG3 PRO 112 poor 20 60 33 - 3.6-30.3 HA GLU 81 - HG3 PRO 112 far 13 76 18 - 3.4-37.7 HA LEU 62 - HG3 PRO 412 far 5 60 8 - 4.1-80.1 HA GLU 81 - HG3 PRO 412 far 4 76 5 - 4.2-75.7 HA LYS 80 - HG3 PRO 412 far 0 83 0 - 5.3-74.0 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 5.5-74.1 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 5.5-75.4 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 6.1-39.5 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 6.4-9.3 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 6.9-76.5 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 7.9-77.9 HA VAL 104 - HG3 PRO 112 far 0 95 0 - 8.5-15.7 HD3 PRO 58 - HG3 PRO 112 far 0 100 0 - 8.8-21.5 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 9.4-25.0 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 6 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 7.0-33.9 HA ARG 74 - HG3 PRO 112 far 0 100 0 - 7.9-44.4 HA PHE 50 - HG3 PRO 412 far 0 99 0 - 8.7-75.6 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 9.2-77.3 HD2 PRO 112 - HG3 PRO 412 far 0 100 0 - 9.5-78.7 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 3 out of 18 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 66 + HG2 PRO 112 OK 57 97 65 90 1.7-35.8 2429/3149=59...(15) HA LEU 62 + HG2 PRO 112 OK 24 60 48 84 3.8-30.2 4.0/3750=35, 4.0/3749=24...(12) HA GLU 113 - HG2 PRO 112 far 17 96 18 - 4.2-6.0 HA ARG 66 - HG2 PRO 412 far 7 97 8 - 4.2-76.3 HA LEU 62 - HG2 PRO 412 far 6 60 10 - 4.1-78.9 HA GLU 81 - HG2 PRO 412 far 6 76 8 - 4.5-74.2 HA GLU 113 - HG2 PRO 412 far 2 96 3 - 5.5-75.1 HA LYS 80 - HG2 PRO 412 far 2 83 3 - 5.1-74.9 HA GLU 81 - HG2 PRO 112 lone 0 76 28 1 3.7-38.4 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 5.8-40.3 HA2 GLY 110 - HG2 PRO 412 far 0 98 0 - 6.9-72.7 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 7.5-9.3 HA3 GLY 94 - HG2 PRO 112 far 0 78 0 - 7.8-25.5 HD3 PRO 58 - HG2 PRO 112 far 0 100 0 - 8.3-21.1 HA VAL 104 - HG2 PRO 112 far 0 95 0 - 8.3-15.9 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.7-77.5 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 10.0-31.6 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 5 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 7.0-33.7 HA ARG 74 - HG2 PRO 112 far 0 100 0 - 7.3-44.8 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 9.1-78.1 HA PHE 50 - HG2 PRO 412 far 0 99 0 - 10.0-76.4 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 17 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 poor 18 81 23 - 3.8-33.5 QB GLU 85 - HG2 PRO 412 far 4 81 5 - 3.9-56.8 QB GLN 59 - HG2 PRO 112 far 2 99 3 - 5.0-24.3 QB PRO 75 - HG2 PRO 112 far 0 95 0 - 5.5-38.1 QB PRO 75 - HG2 PRO 412 far 0 95 0 - 5.5-54.6 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.7-8.6 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 6.1-33.4 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 7.0-54.1 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 7.5-51.9 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 7.5-10.4 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 8.1-57.4 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.1-24.1 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 8.6-74.1 QB GLN 105 - HG2 PRO 112 far 0 99 0 - 8.9-18.9 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.5-77.2 HB2 GLU 60 - HG2 PRO 112 far 0 73 0 - 10.0-27.9 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 11 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB2 LYS 80 - HG2 PRO 112 far 7 68 10 - 4.2-39.6 HB2 LYS 80 - HG2 PRO 412 far 2 68 3 - 3.7-73.7 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 5.0-7.3 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 5.4-74.6 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 7.0-49.3 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 7.0-21.7 HB2 ARG 74 - HG2 PRO 112 far 0 78 0 - 7.1-45.0 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.2-9.4 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 8.3-21.4 HB3 PRO 109 - HG2 PRO 412 far 0 95 0 - 9.7-68.7 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 2 out of 12 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 OK 28 99 38 77 2.2-36.3 2.1/8314=57, ~3776=13...(8) HG LEU 87 - HG2 PRO 112 far 15 87 18 - 2.3-36.5 HG LEU 84 - HG2 PRO 412 far 7 99 8 - 4.1-76.1 HG2 GLN 91 - HG2 PRO 112 far 2 97 3 - 3.2-28.6 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 6.2-73.9 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.0-38.0 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 8.0-71.4 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 8.5-75.5 HB3 ARG 74 - HG2 PRO 112 far 0 60 0 - 8.6-45.9 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.3-78.1 HB ILE 100 - HG2 PRO 112 far 0 96 0 - 9.6-19.5 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.49: HB3 LEU 65 + HG2 PRO 112 OK 49 98 53 96 3.0-32.0 2364/3789=46...(15) HB3 LEU 89 - HG2 PRO 112 poor 18 71 25 - 3.4-33.9 HB3 LEU 89 - HG2 PRO 412 far 7 71 10 - 3.8-76.6 HB3 LEU 65 - HG2 PRO 412 far 5 98 5 - 4.6-78.4 HB3 LEU 93 - HG2 PRO 112 far 2 97 3 - 5.3-26.0 ?HB3 LEU 73 - HG2 PRO 112 far 2 82 3 - 5.1-40.9 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.5-38.3 HB3 LEU 86 - HG2 PRO 412 far 0 83 0 - 7.9-72.1 HB3 LEU 93 - HG2 PRO 412 far 0 97 0 - 9.9-79.2 Violated in 16 structures by 3.34 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 6 assignments used, quality = 0.84: QG2 VAL 88 + HG2 PRO 112 OK 84 99 85 100 1.5-28.8 3149=99, 3778/1.8=94...(17) QG2 VAL 88 - HG2 PRO 412 far 15 99 15 - 1.8-49.3 ?HB3 LEU 73 - HG2 PRO 112 far 5 99 5 - 5.1-40.9 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 7.7-10.7 QG1 VAL 119 - HG2 PRO 412 far 0 68 0 - 8.7-42.3 Violated in 3 structures by 2.01 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 16 assignments used, quality = 0.85: QG1 VAL 88 + HG2 PRO 112 OK 85 100 85 100 1.6-26.7 3777/1.8=90, 2.1/3149=88...(20) QG1 VAL 88 - HG2 PRO 412 far 15 100 15 - 1.8-49.3 QD2 LEU 86 - HG2 PRO 112 far 5 90 5 - 5.0-32.0 ?HB3 LEU 73 - HG2 PRO 112 far 2 100 3 - 5.1-40.9 QD1 LEU 93 - HG2 PRO 112 far 2 60 3 - 4.9-21.9 QD1 LEU 93 - HG2 PRO 412 far 0 60 0 - 6.0-48.4 QG1 VAL 77 - HG2 PRO 112 far 0 100 0 - 6.1-37.8 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 6.7-43.0 QG2 VAL 77 - HG2 PRO 112 far 0 83 0 - 7.0-37.4 QG2 ILE 100 - HG2 PRO 112 far 0 99 0 - 7.2-17.4 HB3 LEU 96 - HG2 PRO 112 far 0 93 0 - 7.2-20.6 QD2 LEU 118 - HG2 PRO 412 far 0 98 0 - 8.6-39.4 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.8-11.2 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.0-11.6 QG2 VAL 77 - HG2 PRO 412 far 0 83 0 - 9.7-39.2 Violated in 3 structures by 1.88 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 3 out of 12 assignments used, quality = 0.88: QD1 LEU 65 + HG2 PRO 112 OK 69 92 75 100 3.2-24.0 3.1/3787=65, 3793/2.3=59...(16) QD1 LEU 87 + HG2 PRO 112 OK 38 60 78 82 1.8-30.5 1132/3811=26...(13) QD1 LEU 84 + HG2 PRO 112 OK 37 60 70 88 3.3-32.1 8314=56, 3776/1.8=28...(10) QD1 LEU 65 - HG2 PRO 412 far 14 92 15 - 4.1-49.0 QD1 LEU 84 - HG2 PRO 412 far 6 60 10 - 4.2-45.7 QD1 LEU 87 - HG2 PRO 412 far 3 60 5 - 4.1-44.9 QD2 LEU 93 - HG2 PRO 112 far 3 60 5 - 4.4-21.9 ?HB3 LEU 73 - HG2 PRO 112 far 2 97 3 - 5.1-40.9 HG LEU 73 - HG2 PRO 112 far 2 76 3 - 5.6-39.2 QD2 LEU 93 - HG2 PRO 412 far 2 60 3 - 5.5-48.0 HG LEU 73 - HG2 PRO 412 far 0 76 0 - 8.7-70.9 Violated in 4 structures by 1.57 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.81: QD1 LEU 62 + HB3 PRO 112 OK 81 96 85 100 3.2-21.1 3792/1.8=79, 2.1/3751=69...(30) QD1 LEU 62 - HB3 PRO 412 far 14 96 15 - 3.7-46.5 ?HB3 LEU 73 - HB3 PRO 112 far 2 70 3 - 5.6-38.8 Violated in 9 structures by 1.34 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.72: QD1 LEU 62 + HB2 PRO 112 OK 72 85 85 100 1.8-21.2 2.1/8210=81, 3791/1.8=69...(32) QD1 LEU 62 - HB2 PRO 412 far 13 85 15 - 3.4-47.4 Violated in 3 structures by 1.39 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 1 out of 12 assignments used, quality = 0.82: QD1 LEU 65 + HB2 PRO 112 OK 82 100 83 100 2.6-22.1 3744/2.3=66...(18) QD2 LEU 89 - HB2 PRO 112 far 16 90 18 - 4.2-24.0 QD1 LEU 65 - HB2 PRO 412 far 15 100 15 - 3.4-47.6 QD1 LEU 87 - HB2 PRO 112 poor 13 93 23 60 3.9-28.4 3776/2.3=20, 3795/1.8=18...(9) QD1 LEU 84 - HB2 PRO 112 far 7 93 8 - 4.5-30.2 QD2 LEU 89 - HB2 PRO 412 far 7 90 8 - 3.1-47.2 QD2 LEU 45 - HB3 PRO 38 far 1 57 3 - 5.5-12.8 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 5.8-44.2 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 6.2-43.5 QD1 LEU 65 - HB3 PRO 38 far 0 87 0 - 8.6-21.0 Violated in 10 structures by 1.89 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 24 assignments used, quality = 0.85: QG1 VAL 88 + HB2 PRO 112 OK 85 100 85 100 1.8-24.7 3796/1.8=76, 3777/2.3=74...(26) QG1 VAL 88 - HB2 PRO 412 far 15 100 15 - 1.9-48.6 QG2 ILE 100 - HB2 PRO 112 far 5 99 5 - 5.2-15.7 QD1 LEU 93 - HB2 PRO 412 far 0 60 0 - 5.5-48.6 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 5.8-18.8 QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 5.8-19.7 HB3 LEU 96 - HB3 PRO 38 far 0 76 0 - 7.0-32.5 QD2 LEU 118 - HB2 PRO 412 far 0 98 0 - 7.0-41.4 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.1-10.5 QG1 VAL 77 - HB2 PRO 112 far 0 100 0 - 7.2-35.8 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.2-30.0 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 7.6-10.4 QG1 VAL 77 - HB3 PRO 38 far 0 86 0 - 7.8-22.4 QG2 VAL 77 - HB2 PRO 112 far 0 83 0 - 8.0-35.4 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 8.5-14.4 QD2 LEU 86 - HB3 PRO 38 far 0 73 0 - 8.6-17.5 QG2 ILE 100 - HB3 PRO 38 far 0 85 0 - 8.6-28.6 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 8.9-41.5 QG2 VAL 77 - HB3 PRO 38 far 0 66 0 - 8.9-22.2 QD1 ILE 100 - HB3 PRO 38 far 0 53 0 - 9.3-29.2 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 9.4-42.2 HB3 LEU 96 - HB2 PRO 412 far 0 93 0 - 9.9-80.4 Violated in 4 structures by 1.89 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 3 out of 10 assignments used, quality = 0.93: QD1 LEU 65 + HB3 PRO 112 OK 85 100 85 100 1.7-22.2 3793/1.8=71, 3744/2.3=70...(18) QD1 LEU 87 + HB3 PRO 112 OK 37 93 65 61 3.7-28.7 3776/2.3=22, 3790/2.3=14...(9) QD2 LEU 89 + HB3 PRO 112 OK 26 90 33 89 3.4-24.0 ~3753=37, ~3775=36...(10) QD1 LEU 84 - HB3 PRO 112 poor 19 93 20 - 3.1-30.3 QD1 LEU 65 - HB3 PRO 412 far 15 100 15 - 3.0-47.7 QD2 LEU 89 - HB3 PRO 412 far 9 90 10 - 1.9-47.4 ?HB3 LEU 73 - HB3 PRO 112 far 2 96 3 - 5.6-38.8 QD1 LEU 87 - HB3 PRO 412 far 2 93 3 - 5.3-43.6 QD1 LEU 84 - HB3 PRO 412 far 2 93 3 - 5.7-44.3 Violated in 4 structures by 1.49 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 19 assignments used, quality = 0.85: QG1 VAL 88 + HB3 PRO 112 OK 85 100 85 100 1.4-24.9 3794/1.8=74, 3777/2.3=73...(25) QG1 VAL 88 - HB3 PRO 412 far 15 100 15 - 1.4-48.6 QD1 LEU 93 - HB3 PRO 112 far 3 60 5 - 4.7-20.2 QD1 LEU 93 - HB3 PRO 412 far 3 60 5 - 5.0-48.7 QG2 ILE 100 - HB3 PRO 112 far 2 99 3 - 5.4-15.5 HB3 LEU 96 - HB3 PRO 112 far 2 93 3 - 5.2-18.9 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.3-30.2 QG1 VAL 77 - HB3 PRO 112 far 0 100 0 - 6.7-36.0 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 7.0-40.5 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.2-10.1 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 7.7-10.0 QG2 VAL 77 - HB3 PRO 112 far 0 83 0 - 8.1-35.6 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 8.2-41.6 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 8.8-13.5 QD1 LEU 118 - HB3 PRO 412 far 0 68 0 - 8.9-41.2 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 9.2-79.3 QG2 ILE 100 - HB3 PRO 412 far 0 99 0 - 9.8-45.4 Violated in 3 structures by 1.80 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 11 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 84 - HB2 PRO 112 far 7 99 8 - 4.3-34.1 HG2 GLN 91 - HB2 PRO 112 far 2 97 3 - 3.8-26.0 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 4.8-34.1 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 5.7-74.4 HB ILE 100 - HB2 PRO 112 far 0 96 0 - 7.4-18.0 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 7.6-72.1 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 8.0-73.9 HB ILE 100 - HB3 PRO 38 far 0 79 0 - 8.1-35.2 HG LEU 86 - HB3 PRO 38 far 0 64 0 - 8.2-19.4 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.5-35.5 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 17 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 4.8-25.0 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 4.9-6.3 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 5.2-51.4 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.2-19.9 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 5.6-14.9 HB3 GLU 81 - HB2 PRO 412 far 0 68 0 - 6.6-75.9 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 6.9-37.5 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.0-9.1 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 7.1-77.1 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 7.2-71.1 HB2 LEU 93 - HB2 PRO 412 far 0 89 0 - 7.7-77.5 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.4-12.4 HB2 ARG 74 - HB2 PRO 112 far 0 99 0 - 8.8-42.7 QB ALA 61 - HB3 PRO 38 far 0 66 0 - 8.8-23.4 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.9-78.5 HG LEU 118 - HB2 PRO 412 far 0 81 0 - 9.5-71.0 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 7 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA ARG 74 - HB3 PRO 112 far 0 100 0 - 7.1-42.7 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 7.9-31.7 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 8.7-76.4 HA PHE 50 - HB3 PRO 112 far 0 99 0 - 8.9-26.6 HA PHE 50 - HB3 PRO 412 far 0 99 0 - 9.7-74.7 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 9.8-77.9 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 4 out of 21 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 113 + HB3 PRO 112 OK 95 96 100 99 5.4-5.7 3837/3791=49...(15) HA LEU 62 + HB3 PRO 112 OK 44 60 78 95 2.8-28.0 4.0/3791=51, 4.0/3751=49...(14) HA ARG 66 + HB3 PRO 112 OK 42 97 58 75 3.4-33.7 2430/3796=36...(11) HA LEU 62 - HB3 PRO 412 far 9 60 15 - 3.3-79.3 HA ARG 66 - HB3 PRO 412 far 5 97 5 - 4.5-74.6 HA GLU 113 - HB3 PRO 412 far 2 96 3 - 4.7-76.4 HA GLU 81 - HB3 PRO 112 far 2 76 3 - 5.7-36.4 HA VAL 104 - HB3 PRO 112 far 0 95 0 - 6.0-14.2 HA2 GLY 110 - HB3 PRO 412 far 0 98 0 - 6.1-73.9 HD3 PRO 58 - HB3 PRO 112 far 0 100 0 - 6.3-18.9 HA GLU 81 - HB3 PRO 412 far 0 76 0 - 6.6-75.5 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 7.0-23.4 HA LYS 80 - HB3 PRO 412 far 0 83 0 - 7.5-73.2 HA LYS 80 - HB3 PRO 112 far 0 83 0 - 7.7-38.4 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.3-9.5 HD2 PRO 97 - HB3 PRO 112 far 0 99 0 - 8.7-18.5 HA3 GLY 94 - HB3 PRO 412 far 0 78 0 - 9.3-77.4 HA ARG 48 - HB3 PRO 412 far 0 73 0 - 9.6-71.5 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 9.9-77.2 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.9-29.6 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 4 out of 23 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 99 3.8-4.4 3837/3792=41...(17) HA LEU 62 + HB2 PRO 112 OK 48 60 85 93 2.0-28.0 4.0/8210=51, 4.0/3792=46...(14) HA ARG 66 + HB2 PRO 112 OK 31 97 45 70 2.5-33.5 2430/3794=32...(10) HA LEU 62 - HB2 PRO 412 far 9 60 15 - 2.7-79.2 HA2 GLY 110 - HB2 PRO 412 far 2 98 3 - 4.5-75.1 HD3 PRO 98 - HB3 PRO 38 far 1 55 3 - 5.3-34.8 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 5.6-74.5 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 5.6-35.9 HA GLU 81 - HB2 PRO 412 far 0 76 0 - 6.0-76.2 HD2 PRO 97 - HB3 PRO 38 far 0 83 0 - 6.2-31.7 HA VAL 104 - HB2 PRO 112 far 0 95 0 - 6.4-14.7 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 6.5-77.5 HA LYS 80 - HB2 PRO 412 far 0 83 0 - 7.3-73.0 HA3 GLY 94 - HB3 PRO 38 far 0 62 0 - 7.3-28.2 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 7.5-19.2 HA LYS 80 - HB2 PRO 112 far 0 83 0 - 8.0-37.7 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 8.0-10.0 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.5-77.0 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 8.6-22.9 HD2 PRO 97 - HB2 PRO 112 far 0 99 0 - 8.9-18.2 HA GLU 54 - HB3 PRO 38 far 0 64 0 - 9.0-34.5 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 9.7-76.1 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HA PRO 98 - HB3 PRO 38 far 0 50 0 - 6.3-36.3 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 7.0-31.6 HA PHE 50 - HB2 PRO 412 far 0 99 0 - 7.9-74.7 HA ARG 74 - HB2 PRO 112 far 0 100 0 - 8.6-42.5 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 8.9-76.4 HA PHE 50 - HB2 PRO 112 far 0 99 0 - 9.5-25.9 HA GLU 99 - HB3 PRO 38 far 0 71 0 - 10.0-38.9 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 7 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 4.1-4.9 535/3.5=85, 534/3804=76...(12) H GLU 114 - HA PRO 412 far 2 96 3 - 5.4-76.2 H LEU 118 - HA PRO 412 far 2 90 3 - 6.0-70.8 H LEU 118 - HA PRO 112 far 0 90 0 - 7.2-8.9 H ALA 61 - HA PRO 412 far 0 63 0 - 7.9-80.8 H ALA 61 - HA PRO 112 far 0 63 0 - 8.1-24.2 H ARG 123 - HA PRO 412 far 0 95 0 - 9.3-68.1 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 5 assignments used, quality = 0.96: H ALA 115 + HA PRO 112 OK 96 98 100 98 3.2-4.3 543/3.5=50, 534/3803=44...(13) H ARG 70 - HA PRO 112 far 0 99 0 - 5.8-35.4 H ALA 115 - HA PRO 412 far 0 98 0 - 6.5-75.2 H GLY 121 - HA PRO 412 far 0 97 0 - 6.8-69.0 H VAL 104 - HA PRO 112 far 0 97 0 - 6.9-13.2 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 6 assignments used, quality = 0.91: H ALA 116 + HA PRO 112 OK 79 81 100 98 3.5-5.2 565/3804=54, 544/3.5=45...(14) H LEU 89 + HA PRO 112 OK 56 85 68 97 4.5-30.3 4.1/3743=52, 1129/3.8=51...(11) H LEU 89 - HA PRO 412 far 4 85 5 - 4.4-74.2 H ALA 116 - HA PRO 412 far 2 81 3 - 5.8-75.2 H LEU 68 - HA PRO 112 far 0 93 0 - 9.1-33.0 H SER 79 - HA PRO 112 far 0 93 0 - 9.4-41.7 Violated in 3 structures by 0.06 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 1 out of 9 assignments used, quality = 0.98: H GLU 114 + HB2 PRO 112 OK 98 99 100 99 4.6-6.0 535/3.7=89, 3803/2.3=57...(7) H ALA 43 - HB3 PRO 38 lone 0 59 65 1 5.2-9.1 H GLU 114 - HB2 PRO 412 far 0 99 0 - 7.5-75.8 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 7.8-18.2 H LEU 118 - HB2 PRO 412 far 0 100 0 - 8.2-70.3 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.8-10.0 H GLN 82 - HB2 PRO 112 far 0 93 0 - 9.0-39.1 H GLN 82 - HB2 PRO 412 far 0 93 0 - 9.0-73.3 HE21 GLN 71 - HB2 PRO 112 far 0 63 0 - 9.7-36.5 Violated in 9 structures by 0.16 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.98: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.6-4.5 3.7=100 H VAL 88 + HB3 PRO 112 OK 66 89 78 96 2.6-32.6 4.0/3796=58, 1116/2.3=40...(13) H VAL 88 - HB3 PRO 412 far 11 89 13 - 4.6-75.6 H GLY 110 - HB3 PRO 412 far 0 73 0 - 6.8-72.8 H GLU 113 - HB3 PRO 412 far 0 93 0 - 7.1-77.1 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 2 out of 6 assignments used, quality = 0.96: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.2-3.6 3.5=100 H VAL 88 + HA PRO 112 OK 35 89 40 99 3.8-31.7 4.0/3743=67, 1116/3.8=39...(12) H GLY 110 - HA PRO 112 poor 15 73 20 - 6.3-7.8 H GLY 110 - HA PRO 412 far 2 73 3 - 5.6-74.5 H VAL 88 - HA PRO 412 far 0 89 0 - 6.6-73.4 H GLU 113 - HA PRO 412 far 0 93 0 - 7.2-78.2 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.96: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.4-4.0 3.7=100 H VAL 88 + HB2 PRO 112 OK 39 89 45 97 4.3-32.3 4.0/3794=62, 1116/2.3=43...(12) H VAL 88 - HB2 PRO 412 far 2 89 3 - 5.9-75.5 H GLY 110 - HB2 PRO 412 far 2 73 3 - 5.8-74.0 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.7-10.0 H GLU 113 - HB2 PRO 412 far 0 93 0 - 8.8-78.3 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 8 assignments used, quality = 0.57: H LEU 89 + HG2 PRO 112 OK 57 100 58 100 3.6-33.5 3813/1.8=76, 4.1/3149=67...(11) H LEU 89 - HG2 PRO 412 far 15 100 15 - 3.4-78.1 H LEU 68 - HG2 PRO 112 far 10 100 10 - 5.4-35.3 H ALA 116 - HG2 PRO 112 far 5 100 5 - 6.1-8.0 H GLN 59 - HG2 PRO 112 far 0 85 0 - 7.2-24.8 H ALA 116 - HG2 PRO 412 far 0 100 0 - 8.1-72.2 H LEU 68 - HG2 PRO 412 far 0 100 0 - 8.4-75.3 H GLN 101 - HG2 PRO 112 far 0 96 0 - 9.8-19.2 Violated in 16 structures by 3.71 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.98: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.8-4.4 549/2.3=84, 3814/1.8=53...(12) H VAL 88 + HG2 PRO 112 OK 69 89 78 100 3.1-34.7 1121/3149=71...(18) H VAL 88 - HG2 PRO 412 far 13 89 15 - 4.4-77.2 H GLU 113 - HG2 PRO 412 far 0 93 0 - 7.8-75.9 H GLY 110 - HG2 PRO 412 far 0 73 0 - 8.4-71.6 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.5-9.9 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 9 assignments used, quality = 0.41: H LEU 89 + HG3 PRO 112 OK 41 97 43 100 3.2-33.0 1129/1.8=89, 4.1/3777=66...(9) H ALA 116 - HG3 PRO 112 poor 19 96 20 - 6.0-7.6 H LEU 68 - HG3 PRO 112 far 10 100 10 - 5.7-35.1 H LEU 89 - HG3 PRO 412 far 7 97 8 - 5.1-77.2 H SER 79 - HG3 PRO 112 far 2 76 3 - 5.6-44.3 H GLN 59 - HG3 PRO 112 far 0 63 0 - 7.8-25.2 H ALA 116 - HG3 PRO 412 far 0 96 0 - 9.0-73.6 H GLN 59 - HG3 PRO 412 far 0 63 0 - 9.1-75.2 H LEU 68 - HG3 PRO 412 far 0 100 0 - 9.2-74.5 Violated in 20 structures by 4.32 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 6 assignments used, quality = 0.96: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.7-4.1 549/2.3=84, 1269/2.3=46...(13) H VAL 88 + HG3 PRO 112 OK 46 89 53 100 3.5-34.2 4.0/3777=68, 4.0/3778=59...(17) H VAL 88 - HG3 PRO 412 far 4 89 5 - 6.1-76.4 H GLY 110 - HG3 PRO 412 far 0 73 0 - 7.4-73.1 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.3-9.4 H GLU 113 - HG3 PRO 412 far 0 93 0 - 8.9-77.3 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 2 out of 6 assignments used, quality = 0.97: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-3.0 549=92, 1268/3771=67...(13) H VAL 88 + HD2 PRO 112 OK 49 89 60 91 4.1-35.3 1116/2.3=47, 3816/1.8=32...(10) H VAL 88 - HD2 PRO 412 far 4 89 5 - 5.2-75.9 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.6-7.5 H GLU 113 - HD2 PRO 412 far 0 93 0 - 7.7-76.5 H GLY 110 - HD2 PRO 412 far 0 73 0 - 8.3-72.3 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 6 assignments used, quality = 0.98: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 2.7-4.0 549/1.8=93, 545/3.8=62...(15) H VAL 88 + HD3 PRO 112 OK 68 89 78 99 2.3-35.1 1116/2.3=49, 4.0/8234=34...(22) H VAL 88 - HD3 PRO 412 far 9 89 10 - 4.0-75.8 H GLU 113 - HD3 PRO 412 far 2 93 3 - 6.1-75.7 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.6-7.8 H GLY 110 - HD3 PRO 412 far 0 73 0 - 7.7-71.5 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 7 assignments used, quality = 0.92: H GLU 114 + HG2 GLU 113 OK 92 93 100 99 3.1-4.8 3819/1.8=76, 3.6/1429=65...(6) H GLU 85 - HG2 GLU 113 far 0 60 0 - 6.3-36.2 H GLU 114 - HG2 GLU 413 far 0 93 0 - 6.7-76.7 H GLN 82 - HG2 GLU 113 far 0 99 0 - 7.8-39.5 H GLU 85 - HG2 GLU 413 far 0 60 0 - 8.0-72.2 H LEU 118 - HG2 GLU 113 far 0 97 0 - 8.0-10.1 H GLN 82 - HG2 GLU 413 far 0 99 0 - 9.1-72.0 Violated in 14 structures by 0.16 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.9-4.1 1266=86, 1267/1.8=81...(13) H GLU 113 - HG2 GLU 413 far 2 93 3 - 5.3-79.0 H GLY 110 - HG2 GLU 413 far 2 73 3 - 5.6-75.1 H VAL 88 - HG2 GLU 113 far 0 89 0 - 6.7-32.3 H GLY 110 - HG2 GLU 113 far 0 73 0 - 7.2-10.8 H VAL 88 - HG2 GLU 413 far 0 89 0 - 8.0-74.2 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 8 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 1.8-5.2 3817/1.8=79, 3.6/1431=72...(5) H GLU 85 - HG3 GLU 113 far 2 60 3 - 5.1-37.6 H GLN 82 - HG3 GLU 113 far 0 99 0 - 6.3-40.9 H GLU 114 - HG3 GLU 413 far 0 93 0 - 6.3-76.1 H GLU 85 - HG3 GLU 413 far 0 60 0 - 6.9-73.3 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.7-10.9 H GLN 82 - HG3 GLU 413 far 0 99 0 - 8.3-73.1 HE21 GLN 71 - HG3 GLU 113 far 0 83 0 - 9.3-39.0 Violated in 16 structures by 0.35 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-4.0 1267=100, 1266/1.8=84...(11) H GLU 113 - HG3 GLU 413 far 2 100 3 - 5.6-78.6 H GLY 110 - HG3 GLU 113 far 2 92 3 - 5.5-11.2 H GLY 110 - HG3 GLU 413 far 2 92 3 - 5.5-74.5 H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.1-33.8 H VAL 88 - HG3 GLU 413 far 0 68 0 - 7.8-75.3 Violated in 0 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 2 out of 10 assignments used, quality = 0.95: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 2.9=100 H VAL 88 + HA ARG 66 OK 25 46 68 80 3.5-6.1 4.0/3844=46, 4.0/3845=21...(18) H GLU 113 - HA ARG 66 far 9 49 18 - 3.7-34.2 H GLY 110 - HA GLU 413 far 2 73 3 - 4.1-77.3 H GLU 113 - HA ARG 366 far 0 49 0 - 7.2-73.2 H GLY 110 - HA GLU 113 far 0 73 0 - 7.7-9.8 H VAL 88 - HA GLU 113 far 0 89 0 - 7.8-30.4 H GLU 113 - HA GLU 413 far 0 93 0 - 7.9-78.1 H GLY 110 - HA ARG 66 far 0 35 0 - 9.1-35.1 H VAL 88 - HA GLU 413 far 0 89 0 - 9.7-73.4 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 10 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.4-3.6 3.6=100 H GLU 114 - HA ARG 66 far 0 56 0 - 6.3-33.6 H LEU 118 - HA GLU 113 far 0 100 0 - 6.3-7.8 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.3-9.3 H GLU 114 - HA GLU 413 far 0 99 0 - 7.6-78.9 H LEU 118 - HA GLU 413 far 0 100 0 - 8.2-73.4 H GLN 82 - HA ARG 66 far 0 49 0 - 8.4-14.2 H GLN 82 - HA GLU 413 far 0 93 0 - 9.2-71.1 H GLU 114 - HA ARG 366 far 0 56 0 - 9.8-70.7 H GLN 82 - HA GLU 113 far 0 93 0 - 9.9-37.4 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 9 assignments used, quality = 0.69: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.3-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 30 34 90 97 2.6-16.5 316/3844=39, 2.2/103=35...(18) QE PHE 47 - HA ARG 366 far 2 34 5 - 4.5-56.4 H GLU 67 - HA GLU 113 far 0 99 0 - 6.4-32.4 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 6.6-10.6 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 7.7-10.5 QE PHE 47 - HA GLU 113 far 0 71 0 - 8.0-24.9 QE PHE 47 - HA GLU 413 far 0 71 0 - 9.2-52.3 H GLU 67 - HA GLU 413 far 0 99 0 - 9.4-73.2 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 10 assignments used, quality = 0.88: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.3-4.3 2.9/3842=73, 565/567=50...(17) H LEU 68 + HA ARG 66 OK 41 49 100 84 4.0-5.2 217/3.6=62, 959/8158=28...(8) H LEU 89 - HA ARG 66 far 1 43 3 - 5.4-8.4 H LEU 89 - HA GLU 113 far 0 85 0 - 5.7-29.2 H SER 79 - HA GLU 113 far 0 93 0 - 7.7-40.7 H ALA 116 - HA ARG 66 far 0 40 0 - 7.7-30.1 H LEU 68 - HA GLU 113 far 0 93 0 - 8.3-31.4 H LEU 89 - HA GLU 413 far 0 85 0 - 8.5-74.1 H SER 79 - HA ARG 66 far 0 49 0 - 8.6-16.5 H ALA 116 - HA GLU 413 far 0 81 0 - 8.7-77.8 Violated in 1 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.6-2.9 3.0=100 H ARG 66 - HA GLU 113 far 10 98 10 - 5.0-30.0 H ARG 66 - HA GLU 413 far 0 98 0 - 7.7-74.6 H GLU 81 - HA GLU 113 far 0 76 0 - 7.8-36.3 H GLU 81 - HA ARG 66 far 0 37 0 - 8.0-15.3 H GLU 81 - HA GLU 413 far 0 76 0 - 8.4-73.3 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 20 assignments used, quality = 0.86: H GLU 114 + HB3 GLU 113 OK 74 76 100 97 2.6-4.1 4.3=70, 3817/3.0=45...(5) H GLN 82 + HB3 GLU 81 OK 46 47 100 97 2.0-3.8 4.4=65, 2922/1.8=52...(6) H GLU 85 - HB3 GLU 81 poor 7 33 20 - 4.4-7.5 H GLU 114 - HB3 GLU 81 far 0 30 0 - 5.7-37.0 H GLN 82 - HB2 ARG 74 far 0 75 0 - 6.2-12.3 H GLU 114 - HB3 GLU 381 far 0 30 0 - 6.7-72.1 H GLN 82 - HB3 GLU 381 far 0 47 0 - 6.9-72.8 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.0-9.3 H GLN 82 - HB3 GLU 413 far 0 100 0 - 7.1-70.7 H GLU 85 - HB3 GLU 413 far 0 83 0 - 7.2-70.9 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 7.3-11.9 H GLU 85 - HB3 GLU 113 far 0 83 0 - 7.7-35.3 H GLU 114 - HB3 GLU 413 far 0 76 0 - 7.9-79.0 H GLU 114 - HB2 ARG 74 far 0 50 0 - 8.0-44.1 H GLU 85 - HB3 GLU 381 far 0 33 0 - 8.4-73.0 H GLN 82 - HB3 GLU 113 far 0 100 0 - 8.5-38.7 H ALA 43 - HB2 ARG 74 far 0 73 0 - 8.8-20.2 H GLU 85 - HB2 ARG 74 far 0 56 0 - 8.9-12.8 H LEU 118 - HB3 GLU 413 far 0 85 0 - 9.4-73.4 H ALA 42 - HB2 ARG 74 far 0 50 0 - 10.0-22.5 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 14 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.1-3.7 1268/1.8=88, 4.0=81...(12) H GLU 113 - HB3 GLU 81 far 2 46 5 - 5.0-38.0 H GLY 110 - HB2 ARG 74 far 0 64 0 - 5.3-45.6 H GLU 113 - HB3 GLU 381 far 0 46 0 - 5.6-74.6 H GLY 110 - HB3 GLU 413 far 0 92 0 - 6.2-77.3 H GLY 110 - HB3 GLU 81 far 0 39 0 - 7.3-36.8 H GLU 113 - HB2 ARG 74 far 0 74 0 - 7.4-44.5 H GLY 110 - HB3 GLU 113 far 0 92 0 - 7.4-10.4 H GLU 113 - HB3 GLU 413 far 0 100 0 - 7.8-77.6 H GLY 110 - HB3 GLU 381 far 0 39 0 - 7.9-70.7 H VAL 88 - HB3 GLU 81 far 0 26 0 - 9.0-13.4 H VAL 88 - HB3 GLU 113 far 0 68 0 - 9.0-31.5 H VAL 88 - HB2 ARG 74 far 0 44 0 - 9.1-14.2 H VAL 88 - HB3 GLU 413 far 0 68 0 - 9.9-72.8 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 17 assignments used, quality = 0.97: H GLU 114 + HB2 GLU 113 OK 90 93 100 97 2.3-4.0 4.3=63, 1280/1.8=49...(6) H GLN 82 + HB2 GLU 81 OK 64 65 100 98 1.9-4.4 1062/1.8=77, 4.4=59...(6) H GLU 85 - HB2 GLU 81 poor 10 33 30 - 4.0-7.3 H GLU 114 - HB2 GLU 81 far 1 57 3 - 4.3-35.9 H GLU 114 - HB2 GLU 381 far 0 57 0 - 5.6-73.2 H LEU 118 - QB GLU 99 far 0 54 0 - 6.1-18.4 H GLN 82 - HB2 GLU 381 far 0 65 0 - 6.5-71.2 H GLU 85 - HB2 GLU 413 far 0 60 0 - 6.6-72.4 H GLU 85 - HB2 GLU 113 far 0 60 0 - 6.9-36.5 H GLN 82 - HB2 GLU 413 far 0 99 0 - 7.2-72.2 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.5-9.5 H GLN 82 - HB2 GLU 113 far 0 99 0 - 7.5-39.8 H GLU 114 - QB GLU 99 far 0 50 0 - 8.4-20.5 H GLU 114 - HB2 GLU 413 far 0 93 0 - 8.6-77.8 H LEU 118 - HB2 GLU 413 far 0 97 0 - 9.2-72.2 H GLU 85 - HB2 GLU 381 far 0 33 0 - 9.4-71.4 HE21 GLN 71 - HB2 GLU 113 far 0 83 0 - 9.8-39.2 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 12 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-2.8 4.0=82, 3827/1.8=71...(11) H GLU 113 - HB2 GLU 81 far 4 57 8 - 3.8-36.9 H GLU 113 - HB2 GLU 381 far 1 57 3 - 4.3-75.8 H GLY 110 - HB2 GLU 113 far 0 73 0 - 5.7-9.9 H GLY 110 - HB2 GLU 81 far 0 42 0 - 6.1-35.9 H GLY 110 - HB2 GLU 413 far 0 73 0 - 6.5-76.2 H GLY 110 - HB2 GLU 381 far 0 42 0 - 6.8-71.8 H VAL 88 - HB2 GLU 81 far 0 53 0 - 7.5-12.5 H GLU 113 - HB2 GLU 413 far 0 93 0 - 7.8-79.2 H VAL 88 - HB2 GLU 113 far 0 89 0 - 7.9-32.8 H VAL 88 - HB2 GLU 413 far 0 89 0 - 9.3-74.4 H GLU 113 - QB GLU 99 far 0 50 0 - 9.6-21.0 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 3.7=100 H GLU 81 - HB2 ARG 74 far 3 64 5 - 3.4-12.3 H ARG 66 - HB3 GLU 113 far 0 89 0 - 5.8-31.4 H GLU 81 - HB3 GLU 381 far 0 39 0 - 6.2-73.5 H GLU 81 - HB3 GLU 113 far 0 92 0 - 6.2-37.8 H GLU 81 - HB3 GLU 413 far 0 92 0 - 6.3-72.9 H ARG 66 - HB3 GLU 413 far 0 89 0 - 7.7-74.1 H ARG 66 - HB2 ARG 74 far 0 61 0 - 9.2-14.7 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 7 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.2-3.6 3.7=100 H ARG 66 - HB2 GLU 113 far 7 98 8 - 4.2-32.7 H GLU 81 - HB2 GLU 113 far 2 76 3 - 5.3-38.9 H GLU 81 - HB2 GLU 381 far 0 43 0 - 5.6-73.3 H GLU 81 - HB2 GLU 413 far 0 76 0 - 6.3-74.4 H ARG 66 - HB2 GLU 413 far 0 98 0 - 7.9-75.6 H ARG 66 - HB2 GLU 81 far 0 63 0 - 8.5-14.6 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 3 assignments used, quality = 0.84: QD1 LEU 62 + HG2 GLU 113 OK 84 99 85 100 2.2-22.8 2.1/8211=90, 3835/1.8=85...(11) QD1 LEU 62 - HG2 GLU 413 far 15 99 15 - 3.2-48.1 Violated in 9 structures by 1.58 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 5 assignments used, quality = 0.87: QD2 LEU 62 + HG2 GLU 113 OK 87 100 88 100 3.7-22.3 8211=96, 3834/1.8=82...(12) QD2 LEU 62 - HG2 GLU 413 far 12 100 13 - 3.9-49.2 QD1 LEU 73 - HG2 GLU 113 far 2 98 3 - 6.6-30.8 QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 8.4-41.6 Violated in 6 structures by 1.71 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.71: QD2 LEU 62 + HG3 GLU 113 OK 71 95 75 100 4.0-23.6 2.1/3835=85, 8211/1.8=83...(10) QD2 LEU 62 - HG3 GLU 413 far 12 95 13 - 4.8-50.0 QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 7.0-32.1 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 7.9-42.5 Violated in 17 structures by 2.50 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.51: QD1 LEU 62 + HG3 GLU 113 OK 51 89 58 100 3.6-24.1 3837/1431=66...(10) QD1 LEU 62 - HG3 GLU 413 far 11 89 13 - 4.5-47.6 Violated in 16 structures by 2.41 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 3 out of 7 assignments used, quality = 0.95: QD2 LEU 62 + HA GLU 113 OK 87 100 88 100 2.4-20.7 2.1/3837=79...(24) QD1 LEU 73 + HA ARG 66 OK 42 54 95 81 2.5-6.3 8279=29, 3110/8226=29...(13) QD2 LEU 62 + HA ARG 66 OK 30 57 53 99 2.8-7.6 ~8302=49, 3148/3844=41...(23) QD2 LEU 62 - HA GLU 413 far 15 100 15 - 3.9-48.5 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 8.5-14.4 QD1 LEU 73 - HA GLU 113 far 0 98 0 - 8.6-29.3 QD1 LEU 73 - HA GLU 413 far 0 98 0 - 10.0-40.9 Violated in 2 structures by 0.02 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.84: QD1 LEU 62 + HA GLU 113 OK 84 99 85 100 1.7-21.5 8301/3842=63...(24) QD1 LEU 62 - HA GLU 413 far 15 99 15 - 1.9-50.0 ?HB3 LEU 73 - HA ARG 66 far 4 33 13 - 4.6-7.4 QD1 LEU 62 - HA ARG 66 far 3 55 5 - 5.1-9.0 Violated in 3 structures by 1.53 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 1 out of 7 assignments used, quality = 0.91: QB ALA 116 + HG2 GLU 113 OK 91 93 98 100 3.6-6.1 3839/1.8=84...(6) HG3 GLN 91 - HG2 GLU 113 far 2 87 3 - 4.6-26.8 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 6.8-19.4 QB ALA 116 - HG2 GLU 413 far 0 93 0 - 7.5-46.7 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 7.8-52.1 HB2 LEU 73 - HG2 GLU 113 far 0 100 0 - 9.1-39.4 Violated in 11 structures by 0.28 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 6 assignments used, quality = 0.74: QB ALA 116 + HG3 GLU 113 OK 74 100 75 99 4.8-6.7 3842/1431=73...(5) HG3 GLN 91 - HG3 GLU 113 far 2 65 3 - 5.7-28.3 QB ALA 116 - HG3 GLU 413 far 0 100 0 - 7.5-46.1 HB2 LEU 73 - HG3 GLU 113 far 0 100 0 - 8.7-40.9 Violated in 20 structures by 1.23 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 2 out of 5 assignments used, quality = 0.82: QB ALA 115 + HG2 GLU 113 OK 60 99 65 94 5.9-6.9 1678/8211=63...(5) HG LEU 62 + HG2 GLU 113 OK 55 99 55 100 2.7-28.7 2.1/8211=91, 2.1/3832=79...(8) HG LEU 62 - HG2 GLU 413 far 12 99 13 - 3.1-79.8 QB ALA 115 - HG2 GLU 413 far 2 99 3 - 5.3-45.9 Violated in 12 structures by 0.52 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 9 assignments used, quality = 0.32: QB ALA 63 + HG2 GLU 113 OK 32 100 48 67 3.3-26.4 2.9/896=67 QB ALA 63 - HG2 GLU 413 far 10 100 10 - 3.6-49.6 HB3 ARG 78 - HG2 GLU 113 far 4 85 5 - 5.8-43.2 QB ALA 117 - HG2 GLU 113 far 4 71 5 - 5.2-8.1 HG3 ARG 70 - HG2 GLU 113 far 2 85 3 - 5.5-39.5 QG ARG 108 - HG2 GLU 413 far 2 85 3 - 5.9-58.1 QB ALA 117 - HG2 GLU 413 far 2 71 3 - 6.3-42.2 QG ARG 108 - HG2 GLU 113 far 0 85 0 - 7.7-14.7 Violated in 17 structures by 2.94 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 12 assignments used, quality = 0.92: QB ALA 116 + HA GLU 113 OK 92 93 100 99 2.3-3.7 1623=56, 8301/3837=41...(17) ?HB3 LEU 73 - HA ARG 66 far 2 48 5 - 4.6-7.4 HG3 GLN 91 - HA ARG 66 far 1 44 3 - 4.7-10.1 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 5.2-8.6 QB ALA 116 - HA GLU 413 far 0 93 0 - 6.4-48.5 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 6.7-25.1 QB ALA 116 - HA ARG 66 far 0 49 0 - 6.8-23.5 QG2 THR 56 - HA GLU 413 far 0 78 0 - 6.9-51.5 QG2 THR 56 - HA GLU 113 far 0 78 0 - 7.6-18.4 QG2 THR 56 - HA ARG 66 far 0 38 0 - 8.4-12.3 QB ALA 116 - HA ARG 366 far 0 49 0 - 8.9-41.8 QG2 THR 56 - HA ARG 366 far 0 38 0 - 9.5-47.3 Violated in 2 structures by 0.03 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.44: QG2 VAL 88 + HA ARG 66 OK 44 53 83 100 1.9-5.0 2425/2.5=51, 944/3.0=44...(26) ?HB3 LEU 73 - HA ARG 66 far 3 55 5 - 4.6-7.4 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 4.9-46.9 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 5.3-25.5 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.4-8.8 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 6.4-46.1 QG1 VAL 119 - HA ARG 66 far 0 29 0 - 9.3-22.2 Violated in 9 structures by 0.42 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 2 out of 24 assignments used, quality = 0.78: QG1 VAL 88 + HA ARG 66 OK 56 58 98 100 2.3-4.7 2.1/3844=86, 3147/2.5=83...(31) QG1 VAL 88 + HA GLU 113 OK 50 100 55 91 4.8-23.2 2270/3837=49...(12) ?HB3 LEU 73 - HA ARG 66 poor 13 57 23 - 4.6-7.4 QG1 VAL 88 - HA GLU 413 far 8 100 8 - 4.5-46.8 QD2 LEU 86 - HA ARG 66 far 3 46 8 - 4.9-10.0 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 6.2-44.1 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 6.2-15.1 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.7-10.1 QD1 LEU 93 - HA GLU 413 far 0 63 0 - 7.0-46.7 QG1 VAL 77 - HA GLU 113 far 0 100 0 - 7.0-35.3 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.0-9.0 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 7.1-18.2 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 7.2-14.3 QG2 VAL 77 - HA GLU 113 far 0 81 0 - 7.6-35.2 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 7.6-29.1 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 7.8-14.6 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 8.2-13.5 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.3-16.1 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 8.5-44.8 QG2 ILE 100 - HA ARG 66 far 0 56 0 - 8.6-18.8 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 8.7-19.5 HB3 LEU 96 - HA GLU 413 far 0 95 0 - 9.4-78.9 QD1 LEU 118 - HA ARG 66 far 0 34 0 - 9.4-25.9 QD2 LEU 118 - HA ARG 66 far 0 55 0 - 9.7-24.9 Violated in 5 structures by 0.05 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 12 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.7-28.3 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 6.1-28.0 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 6.3-27.1 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 6.7-78.7 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 7.3-77.7 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 7.4-76.4 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 7.6-39.3 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 7.8-31.4 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 8.7-75.0 QG GLN 82 - HG3 GLU 413 far 0 60 0 - 9.0-53.1 HG3 GLN 71 - HG3 GLU 113 far 0 71 0 - 9.9-38.0 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 8 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 - 4.7-38.6 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 5.0-34.6 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 6.0-35.1 HG3 GLU 113 - HG2 GLU 413 far 0 99 0 - 6.7-78.7 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 6.8-71.7 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 6.8-76.0 HB2 MET 83 - HG2 GLU 113 far 0 97 0 - 8.0-39.3 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 21 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.5-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 17 22 78 - 2.5-6.1 HG2 GLN 59 - HB3 GLU 113 far 2 63 3 - 4.6-28.1 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 4.8-26.9 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 4.9-38.1 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 5.1-79.2 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.0-77.9 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 6.1-74.5 QB GLU 90 - HB3 GLU 113 far 0 100 0 - 6.9-25.8 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 7.0-53.2 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 7.1-12.1 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 7.4-10.9 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 7.7-13.6 QG GLN 82 - HB3 GLU 413 far 0 60 0 - 8.5-51.0 HG3 GLN 64 - HB3 GLU 413 far 0 99 0 - 8.5-75.2 HG2 GLU 113 - HB2 ARG 74 far 0 71 0 - 8.7-44.0 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 9.0-78.0 HG3 GLN 64 - HB3 GLU 113 far 0 99 0 - 9.1-29.8 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 9.4-37.3 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 9.5-50.7 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 9.8-53.0 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 19 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3850=99, 3851/1.8=68...(10) HG3 GLU 81 + HB3 GLU 81 OK 42 43 100 100 2.4-3.0 3.0=99, 2907/3.0=39...(8) HG3 GLU 113 - HB3 GLU 81 far 3 45 8 - 3.5-39.5 HG3 GLU 81 - HB2 ARG 74 far 2 69 3 - 4.3-14.8 HG3 GLU 85 - HB3 GLU 113 far 2 63 3 - 4.4-33.6 HG3 GLU 85 - HB3 GLU 81 far 1 23 3 - 2.6-10.7 HG3 GLU 81 - HB3 GLU 413 far 0 97 0 - 4.7-74.7 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 5.2-72.8 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 5.4-70.3 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 5.7-38.1 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 5.8-9.0 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 5.8-8.2 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 6.0-75.7 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 6.5-74.7 HG3 GLU 67 - HB3 GLU 113 far 0 76 0 - 7.6-34.9 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 7.9-13.7 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 8.9-77.4 HG3 GLU 113 - HB2 ARG 74 far 0 73 0 - 9.4-45.6 HB2 MET 83 - HB3 GLU 113 far 0 97 0 - 10.0-38.3 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 15 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=98, 1.8/3851=68...(10) HB3 GLU 81 - HG3 GLU 113 far 6 83 8 - 3.5-39.5 HB3 PRO 112 - HG3 GLU 413 far 2 97 3 - 4.4-78.3 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.0-7.3 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 5.2-31.0 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 5.4-51.4 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 6.0-75.7 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 6.3-22.0 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 6.5-77.4 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 7.9-12.8 QB ARG 46 - HG3 GLU 413 far 0 100 0 - 8.7-49.2 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 8.9-77.4 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 9.2-26.3 HB2 ARG 74 - HG3 GLU 113 far 0 100 0 - 9.4-45.6 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 9.4-71.2 Violated in 1 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 12 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 12 97 13 - 2.8-38.4 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 5.9-76.8 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 7.9-78.9 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 7.9-32.2 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 8.1-38.4 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 8.2-28.3 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 8.3-25.9 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 9.1-72.6 QB GLN 82 - HG3 GLU 413 far 0 71 0 - 9.4-51.9 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 9.5-80.5 HG LEU 93 - HG3 GLU 413 far 0 65 0 - 9.9-79.7 Violated in 3 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 15 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 413 far 2 97 3 - 3.2-77.3 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.7-7.1 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 4.9-38.1 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 5.3-29.4 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 5.6-20.6 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 5.8-76.3 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 6.0-50.6 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 6.1-74.5 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 7.6-25.0 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 8.5-12.2 HB2 ARG 74 - HG2 GLU 113 far 0 100 0 - 8.7-44.0 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 9.0-78.0 QB ARG 46 - HG2 GLU 413 far 0 100 0 - 9.4-48.9 HB2 LEU 93 - HG2 GLU 413 far 0 97 0 - 10.0-76.1 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 13 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 5 97 5 - 4.1-36.9 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 6.0-75.7 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 6.8-24.6 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 7.3-26.7 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 7.4-37.1 HG LEU 68 - HG2 GLU 113 far 0 90 0 - 7.8-30.6 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 7.8-79.5 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 8.1-81.2 HG LEU 93 - HG2 GLU 413 far 0 65 0 - 9.1-78.8 QB GLU 99 - HG2 GLU 113 far 0 78 0 - 9.3-22.4 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 9.7-71.6 QB GLN 82 - HG2 GLU 413 far 0 71 0 - 9.9-50.9 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 25 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 PRO 112 - HA ARG 66 poor 20 52 38 - 3.4-33.7 HB2 LEU 65 - HA ARG 66 poor 12 31 38 - 4.0-5.5 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 4.5-74.6 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 4.7-76.4 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.4-5.7 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 5.4-27.6 QB ALA 61 - HA GLU 413 far 0 68 0 - 5.5-49.8 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 5.6-33.0 QB ALA 61 - HA GLU 113 far 0 68 0 - 5.8-19.2 HB3 GLU 81 - HA GLU 413 far 0 83 0 - 6.2-73.7 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 6.8-12.9 QB ALA 61 - HA ARG 66 far 0 32 0 - 6.8-9.8 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 6.9-75.4 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 7.1-36.0 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.1-10.4 QB ARG 46 - HA ARG 66 far 0 57 0 - 7.3-12.5 QB ARG 46 - HA ARG 366 far 0 57 0 - 7.3-54.3 HB2 LEU 93 - HA ARG 66 far 0 52 0 - 7.8-13.5 HB2 LEU 93 - HA GLU 413 far 0 97 0 - 8.0-75.3 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 8.2-22.8 HG LEU 118 - HA GLU 413 far 0 92 0 - 8.3-74.1 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 8.9-16.4 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 9.4-72.0 QB ALA 61 - HA ARG 366 far 0 32 0 - 9.8-47.2 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 37 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 HG LEU 122 - QB GLU 99 far 6 49 13 - 3.1-15.0 HB3 ARG 103 - QB GLU 99 far 3 58 5 - 3.3-9.3 HB3 GLU 113 - HB2 GLU 381 far 2 67 3 - 3.6-74.4 HB3 ARG 103 - QB GLU 399 far 0 58 0 - 4.1-62.0 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 4.3-38.4 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 4.4-74.8 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 4.5-36.3 QB ALA 61 - QB GLU 399 far 0 33 0 - 4.7-28.9 HG LEU 122 - QB GLU 399 far 0 49 0 - 5.1-61.0 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 5.1-74.0 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 5.2-14.5 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 5.7-30.3 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 6.0-17.8 HB3 PRO 112 - HB2 GLU 381 far 0 61 0 - 6.0-75.8 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.1-7.0 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 6.1-77.4 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 6.5-36.7 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 7.1-15.5 HG LEU 118 - QB GLU 99 far 0 49 0 - 7.3-17.1 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 7.4-21.6 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 7.7-50.6 HB3 GLU 113 - QB GLU 99 far 0 59 0 - 7.7-22.8 HB2 LEU 93 - QB GLU 399 far 0 53 0 - 8.0-51.3 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.2-11.8 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 8.2-58.4 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 8.2-76.4 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 8.4-24.9 HB2 ARG 74 - HB2 GLU 113 far 0 100 0 - 8.5-44.7 HB3 PRO 112 - QB GLU 99 far 0 53 0 - 8.5-19.9 QB ALA 61 - QB GLU 99 far 0 33 0 - 8.7-13.4 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 8.8-54.6 QB ARG 46 - HB2 GLU 413 far 0 100 0 - 9.4-48.3 HB2 LEU 65 - QB GLU 399 far 0 31 0 - 9.5-50.8 HG LEU 118 - QB GLU 399 far 0 49 0 - 9.6-58.8 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 9.8-79.0 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 6 assignments used, quality = 0.97: HA PRO 109 + QB GLU 114 OK 97 100 98 100 1.9-4.5 553/3857=59, 3867/2.5=59...(13) HA PRO 109 - QB GLU 414 far 5 100 5 - 2.2-56.7 HB2 SER 79 - QB GLU 114 far 0 85 0 - 8.8-35.8 HA PRO 126 - QB GLU 114 far 0 65 0 - 9.3-19.5 HB2 SER 79 - QB GLU 414 far 0 85 0 - 9.6-47.9 HA SER 79 - QB GLU 114 far 0 85 0 - 9.9-36.8 Violated in 4 structures by 0.13 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: H SER 111 + QB GLU 114 OK 99 100 100 99 2.3-3.9 1260=56, 1259/2.5=49...(17) H SER 111 - QB GLU 414 far 2 100 3 - 4.1-54.3 H GLN 107 - QB GLU 414 far 0 98 0 - 7.2-58.3 H GLN 107 - QB GLU 114 far 0 98 0 - 7.3-11.2 Violated in 4 structures by 0.06 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 7 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-3.0 3.4=100 H LEU 118 - QB GLU 114 far 18 100 18 - 4.2-6.3 H LEU 118 - QB GLU 414 far 3 100 3 - 3.9-54.8 H GLU 114 - QB GLU 414 far 0 100 0 - 6.5-56.0 H GLN 82 - QB GLU 414 far 0 90 0 - 8.5-48.5 H GLN 82 - QB GLU 114 far 0 90 0 - 8.9-34.1 H ARG 123 - QB GLU 114 far 0 60 0 - 10.0-13.6 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 9 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.3-3.4 3.9=78, 534/1277=62...(19) H ALA 115 - QB GLU 414 far 2 100 3 - 4.6-56.7 H GLY 128 - QB GLU 114 far 0 99 0 - 6.7-23.6 H GLY 121 - QB GLU 414 far 0 83 0 - 7.3-53.1 H GLY 121 - QB GLU 114 far 0 83 0 - 7.8-10.0 H GLN 91 - QB GLU 114 far 0 63 0 - 8.9-24.7 H ARG 70 - QB GLU 114 far 0 90 0 - 9.1-32.1 H VAL 104 - QB GLU 114 far 0 83 0 - 9.2-13.9 H GLN 91 - QB GLU 414 far 0 63 0 - 9.9-49.1 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 7 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.3-5.1 3874/2.5=95, 565/3859=88...(7) H ALA 116 - QB GLU 414 far 5 100 5 - 4.2-57.9 H LEU 89 - QB GLU 114 far 0 100 0 - 6.7-27.2 H GLN 59 - QB GLU 114 far 0 92 0 - 7.4-23.5 H GLY 127 - QB GLU 114 far 0 92 0 - 7.8-21.8 H GLN 59 - QB GLU 414 far 0 92 0 - 8.2-59.9 H LEU 89 - QB GLU 414 far 0 100 0 - 8.3-51.0 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 5 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 98 100 100 98 4.1-5.3 535/1277=66, 3875/2.5=56...(8) H GLY 110 + QB GLU 114 OK 94 95 100 99 2.2-5.0 537/3857=63...(15) H GLY 110 - QB GLU 414 far 2 95 3 - 3.7-54.4 H GLU 113 - QB GLU 414 far 0 100 0 - 6.9-54.6 H VAL 88 - QB GLU 114 far 0 63 0 - 8.1-28.6 Violated in 8 structures by 0.09 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 7 assignments used, quality = 0.85: HA PRO 109 + HG3 GLU 114 OK 85 100 85 100 2.9-6.4 3867/1.8=83, 3856/2.5=82...(7) HA PRO 126 - QG GLU 54 far 3 64 5 - 4.7-24.3 HA PRO 109 - HG3 GLU 414 far 2 100 3 - 3.8-73.7 HB2 SER 79 - HG3 GLU 114 far 0 85 0 - 7.8-41.2 HB2 SER 79 - HG3 GLU 414 far 0 85 0 - 9.0-68.4 HA SER 79 - HG3 GLU 114 far 0 85 0 - 9.7-42.2 HA SER 79 - HG3 GLU 414 far 0 85 0 - 9.8-69.0 Violated in 17 structures by 0.98 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.4-5.6 3857/2.5=86, 1259/1.8=85...(10) H SER 111 - HG3 GLU 414 far 2 100 3 - 2.5-75.5 H GLN 107 - HG3 GLU 114 far 0 98 0 - 9.4-13.3 Violated in 14 structures by 0.40 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.4-4.3 1276/1.8=84, 1277/2.5=82...(13) H LEU 118 - HG3 GLU 114 far 10 99 10 - 4.4-8.1 H GLU 114 - HG3 GLU 414 far 2 99 3 - 5.2-77.2 H ARG 123 - QG GLU 354 far 0 60 0 - 5.4-54.9 H ARG 123 - QG GLU 54 far 0 60 0 - 6.1-16.7 H LEU 118 - HG3 GLU 414 far 0 99 0 - 6.5-71.7 H GLN 82 - HG3 GLU 114 far 0 89 0 - 8.0-39.3 H GLN 82 - HG3 GLU 414 far 0 89 0 - 8.7-69.0 Violated in 2 structures by 0.05 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 15 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.5-4.7 1281/1.8=82, 3859/2.5=81...(13) H ALA 115 - HG3 GLU 414 far 2 99 3 - 3.5-76.2 H GLY 128 - QG GLU 54 far 2 99 3 - 5.7-27.0 H GLY 128 - HG3 GLU 114 far 0 98 0 - 6.5-27.0 H GLY 121 - QG GLU 354 far 0 83 0 - 6.9-55.7 H VAL 104 - QG GLU 354 far 0 83 0 - 7.5-60.7 H GLY 121 - HG3 GLU 414 far 0 81 0 - 7.6-69.8 H ARG 70 - HG3 GLU 114 far 0 89 0 - 7.8-36.3 H GLY 121 - HG3 GLU 114 far 0 81 0 - 8.6-12.4 H GLY 121 - QG GLU 54 far 0 83 0 - 8.8-18.0 H GLU 41 - QG GLU 54 far 0 89 0 - 9.3-29.2 H GLN 91 - QG GLU 354 far 0 63 0 - 9.6-56.0 H GLN 91 - HG3 GLU 114 far 0 61 0 - 9.6-28.2 H VAL 104 - QG GLU 54 far 0 83 0 - 9.7-15.4 H GLY 128 - QG GLU 354 far 0 99 0 - 9.9-47.4 Violated in 12 structures by 0.14 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.94: H GLU 113 + HG3 GLU 114 OK 88 99 90 99 3.2-6.9 535/3864=73, 3875/502=63...(8) H GLY 110 + HG3 GLU 114 OK 49 93 53 100 3.3-7.0 1252/1.8=67, 537/3863=62...(9) H GLU 113 - HG3 GLU 414 far 2 99 3 - 5.4-75.9 H GLY 110 - HG3 GLU 414 far 2 93 3 - 3.4-75.6 H VAL 88 - HG3 GLU 114 far 0 61 0 - 7.0-32.6 Violated in 9 structures by 0.11 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.87: HA PRO 109 + HG2 GLU 114 OK 87 100 88 100 2.2-6.5 3856/2.5=78, 3862/1.8=75...(6) HA PRO 109 - HG2 GLU 414 far 2 100 3 - 2.3-73.6 HB2 SER 79 - HG2 GLU 114 far 0 85 0 - 7.8-42.2 HB2 SER 79 - HG2 GLU 414 far 0 85 0 - 8.4-67.9 HA SER 79 - HG2 GLU 414 far 0 85 0 - 9.1-68.5 HA SER 79 - HG2 GLU 114 far 0 85 0 - 9.4-43.2 Violated in 14 structures by 0.83 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 1.8-4.3 1259=100, 3857/2.5=88...(9) H SER 111 - HG2 GLU 414 far 2 100 3 - 2.4-75.0 H GLN 107 - HG2 GLU 114 far 0 98 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.9-4.0 1276=74, 1277/2.5=69...(11) H LEU 118 - HG2 GLU 114 far 2 98 3 - 3.9-8.5 H GLU 114 - HG2 GLU 414 far 0 95 0 - 6.3-76.9 H LEU 118 - HG2 GLU 414 far 0 98 0 - 6.9-71.5 H GLN 82 - HG2 GLU 414 far 0 99 0 - 7.4-68.5 H GLN 82 - HG2 GLU 114 far 0 99 0 - 8.1-40.3 Violated in 2 structures by 0.05 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 8 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 3.1-4.6 1281=92, 3859/2.5=79...(14) H ALA 115 - HG2 GLU 414 far 2 100 3 - 4.3-76.0 H GLY 121 - HG2 GLU 414 far 0 83 0 - 6.4-69.6 H GLY 128 - HG2 GLU 114 far 0 99 0 - 8.2-27.4 H GLY 121 - HG2 GLU 114 far 0 83 0 - 8.4-13.1 H GLN 91 - HG2 GLU 114 far 0 63 0 - 8.5-29.4 H ARG 70 - HG2 GLU 114 far 0 90 0 - 8.7-37.6 H VAL 104 - HG2 GLU 114 far 0 83 0 - 9.4-15.3 Violated in 9 structures by 0.06 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 5 assignments used, quality = 0.95: H GLU 113 + HG2 GLU 114 OK 86 95 93 98 3.5-6.4 536/3869=70, 3875/504=64...(6) H GLY 110 + HG2 GLU 114 OK 66 76 88 99 2.3-6.4 3.6/3867=58, 537/1259=57...(10) H GLY 110 - HG2 GLU 414 far 2 76 3 - 1.9-75.1 H GLU 113 - HG2 GLU 414 far 0 95 0 - 6.9-75.4 H VAL 88 - HG2 GLU 114 far 0 87 0 - 7.5-33.8 Violated in 1 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 7 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 118 + HA GLU 114 OK 27 100 40 68 3.8-5.7 574/577=43, 4.8/3882=29...(4) H LEU 118 - HA GLU 414 far 3 100 3 - 4.8-75.1 H GLU 114 - HA GLU 414 far 0 100 0 - 6.5-75.5 H ALA 43 - HA TYR 52 far 0 41 0 - 8.7-20.6 H ARG 123 - HA GLU 414 far 0 60 0 - 9.5-72.2 H ARG 123 - HA TYR 52 far 0 34 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 11 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H ALA 115 - HA GLU 414 far 2 97 3 - 4.8-76.3 H GLY 128 - HA GLU 114 far 0 100 0 - 6.9-24.8 H GLY 121 - HA GLU 414 far 0 60 0 - 7.4-73.2 H GLY 121 - HA GLU 114 far 0 60 0 - 7.9-10.0 H GLN 91 - HA TYR 52 far 0 52 0 - 8.7-12.2 H GLY 128 - HA TYR 352 far 0 68 0 - 9.1-60.5 H ALA 115 - HA TYR 352 far 0 64 0 - 9.5-75.7 H VAL 104 - HA GLU 114 far 0 60 0 - 9.8-16.2 H GLY 121 - HA TYR 52 far 0 34 0 - 9.9-18.8 H GLU 41 - HA TYR 52 far 0 39 0 - 10.0-23.4 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 13 assignments used, quality = 0.95: H ALA 116 + HA GLU 114 OK 95 100 100 95 3.8-4.6 565/3.6=53, 962=41...(7) H GLN 59 - HA TYR 52 far 1 58 3 - 3.8-9.0 H ALA 116 - HA GLU 414 far 0 100 0 - 5.4-77.7 H GLN 59 - HA GLU 414 far 0 92 0 - 7.1-80.0 H ALA 116 - HA TYR 352 far 0 69 0 - 7.4-75.8 H GLN 59 - HA GLU 114 far 0 92 0 - 7.7-25.4 H GLN 101 - HA TYR 352 far 0 65 0 - 8.2-78.1 H GLN 59 - HA TYR 352 far 0 58 0 - 8.4-77.7 H GLN 101 - HA TYR 52 far 0 65 0 - 8.6-11.3 H LEU 89 - HA GLU 114 far 0 100 0 - 8.7-28.8 H GLY 127 - HA GLU 114 far 0 92 0 - 8.8-22.7 H ALA 116 - HA TYR 52 far 0 69 0 - 9.6-20.1 H LEU 68 - HA TYR 52 far 0 65 0 - 9.8-13.6 Violated in 20 structures by 0.61 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HA GLU 114 OK 93 95 100 99 4.8-5.3 536/3.0=75, 543/3.6=52...(7) H GLY 110 - HA GLU 114 far 2 76 3 - 5.0-7.6 H GLY 110 - HA GLU 414 far 2 76 3 - 5.6-73.7 H GLU 113 - HA GLU 414 far 0 95 0 - 6.0-74.0 H GLU 113 - HA TYR 352 far 0 60 0 - 9.6-79.2 H VAL 88 - HA GLU 114 far 0 87 0 - 9.9-30.3 Violated in 20 structures by 0.84 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 0 out of 27 assignments used, quality = 0.00: QD2 LEU 118 - HG3 GLU 114 far 15 98 15 - 1.9-8.7 QG2 ILE 100 - QG GLU 54 far 10 98 10 - 3.8-10.4 QD1 LEU 118 - HG3 GLU 114 far 7 68 10 - 4.2-7.5 QG1 VAL 77 - HG3 GLU 114 far 5 100 5 - 3.2-38.2 QD1 ILE 100 - QG GLU 54 far 5 66 8 - 2.2-9.9 QG2 ILE 100 - QG GLU 354 far 5 98 5 - 4.3-34.8 HB3 LEU 96 - QG GLU 354 far 5 92 5 - 4.0-62.4 QG2 VAL 77 - HG3 GLU 114 far 4 83 5 - 4.3-38.2 QD1 ILE 100 - QG GLU 354 far 3 66 5 - 3.4-33.5 QG1 VAL 88 - HG3 GLU 114 far 2 100 3 - 4.9-25.4 QD2 LEU 118 - HG3 GLU 414 far 2 98 3 - 5.1-42.7 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 5.2-12.5 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 5.4-43.4 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 6.8-33.0 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 7.0-44.8 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 7.5-19.9 QG1 VAL 88 - QG GLU 354 far 0 99 0 - 7.8-32.8 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 7.9-16.5 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 8.0-30.2 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 8.4-14.6 QD1 LEU 93 - HG3 GLU 414 far 0 60 0 - 8.7-44.6 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 8.8-30.5 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.2-30.9 QG1 VAL 88 - QG GLU 54 far 0 99 0 - 9.4-13.7 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.5-14.4 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 9.6-17.2 Violated in 17 structures by 0.86 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 20 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - QG GLU 354 far 2 99 3 - 2.9-61.5 HG2 GLN 101 - QG GLU 354 far 2 81 3 - 3.9-64.7 HG2 GLU 81 - HG3 GLU 414 far 2 76 3 - 3.5-74.3 HG2 GLU 81 - HG3 GLU 114 far 2 76 3 - 4.0-39.6 HG2 GLU 76 - HG3 GLU 114 far 0 99 0 - 5.0-46.0 QG GLN 105 - QG GLU 354 far 0 98 0 - 5.2-45.2 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 5.6-76.2 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 5.7-35.0 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 6.0-64.0 HG2 GLU 85 - HG3 GLU 414 far 0 100 0 - 6.4-67.5 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 6.4-16.5 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 6.8-15.2 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 7.3-62.3 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 7.4-12.0 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.5-11.0 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 8.3-25.0 HG2 GLU 67 - QG GLU 354 far 0 81 0 - 8.6-56.2 HB2 PRO 58 - HG3 GLU 414 far 0 100 0 - 8.7-77.4 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 12 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 - 5.4-34.8 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 5.6-76.2 HG3 GLU 85 - HG2 GLU 414 far 0 96 0 - 5.7-68.1 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.9-10.3 HG3 GLU 76 - HG2 GLU 114 far 0 95 0 - 5.9-44.8 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 6.2-53.7 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 6.7-32.0 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 7.9-70.8 HB VAL 119 - HG2 GLU 414 far 0 100 0 - 8.2-74.1 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 9.0-13.3 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 9.1-25.5 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 14 assignments used, quality = 0.23: QD2 LEU 118 + HG2 GLU 114 OK 23 98 28 85 2.4-8.7 3882/504=35, 3880/2.5=31...(8) QD1 LEU 118 - HG2 GLU 114 far 10 68 15 - 3.3-7.6 QG1 VAL 77 - HG2 GLU 114 far 10 100 10 - 2.0-38.4 QG2 VAL 77 - HG2 GLU 114 far 6 83 8 - 3.3-38.3 QD2 LEU 118 - HG2 GLU 414 far 2 98 3 - 4.8-42.5 QD1 LEU 118 - HG2 GLU 414 far 2 68 3 - 4.7-43.3 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 5.9-26.3 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 6.0-20.7 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 6.8-44.4 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 6.8-16.7 QD1 LEU 93 - HG2 GLU 414 far 0 60 0 - 8.0-44.2 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 8.8-31.6 QD1 ILE 100 - HG2 GLU 114 far 0 68 0 - 9.5-18.3 Violated in 18 structures by 2.22 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 15 assignments used, quality = 0.94: QD2 LEU 118 + QB GLU 114 OK 83 98 85 99 2.2-6.4 3879/2.5=76, 3882/2.5=50...(15) QD1 LEU 118 + QB GLU 114 OK 64 68 98 97 3.6-5.5 ~3879=47, ~3882=45...(15) QG1 VAL 77 - QB GLU 114 far 10 100 10 - 2.9-32.8 QG2 VAL 77 - QB GLU 114 far 6 83 8 - 4.2-32.8 QD2 LEU 118 - QB GLU 414 far 5 98 5 - 3.8-28.6 QG1 VAL 88 - QB GLU 114 far 2 100 3 - 5.4-22.1 QD1 LEU 118 - QB GLU 414 far 2 68 3 - 4.6-29.3 QD1 LEU 93 - QB GLU 114 far 2 60 3 - 5.6-16.9 QD1 LEU 93 - QB GLU 414 far 0 60 0 - 6.1-27.2 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 6.5-27.3 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 6.9-13.3 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 8.4-15.3 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 9.0-26.8 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 9.9-18.6 Violated in 1 structures by 0.09 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 414 far 5 98 5 - 2.3-48.3 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 6.0-45.3 QG1 VAL 119 - HA TYR 52 far 0 65 0 - 6.1-13.2 QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.4-8.9 QG2 VAL 88 - HA GLU 114 far 0 98 0 - 6.4-25.5 QG2 VAL 88 - HA TYR 52 far 0 65 0 - 6.9-11.9 QG2 VAL 88 - HA GLU 414 far 0 98 0 - 8.7-42.6 QG2 VAL 88 - HA TYR 352 far 0 65 0 - 9.8-51.1 Violated in 20 structures by 2.00 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 26 assignments used, quality = 0.43: QD2 LEU 118 + HA GLU 114 OK 43 63 78 89 3.5-7.7 3879/504=41, 1278/3.0=29...(10) QG1 VAL 77 - HA GLU 114 far 2 90 3 - 4.8-36.2 QD2 LEU 118 - HA GLU 414 far 2 63 3 - 5.3-45.5 QG2 ILE 100 - HA TYR 352 far 2 60 3 - 5.2-47.3 QG2 VAL 77 - HA GLU 114 far 0 100 0 - 5.7-36.3 QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.0-12.3 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 6.2-23.4 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 6.2-10.2 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 6.2-10.3 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.3-9.2 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 6.4-45.7 QD1 LEU 122 - HA TYR 352 far 0 53 0 - 7.2-42.7 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 7.5-51.8 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 7.5-45.7 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 7.6-43.3 QQG VAL 104 - HA GLU 414 far 0 92 0 - 7.6-31.6 QQG VAL 104 - HA TYR 52 far 0 58 0 - 7.6-11.8 QQG VAL 104 - HA TYR 352 far 0 58 0 - 7.8-32.3 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 7.8-14.8 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.9-11.3 QD2 LEU 122 - HA TYR 352 far 0 52 0 - 8.1-41.0 QD1 LEU 122 - HA TYR 52 far 0 53 0 - 8.9-12.7 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 8.9-17.3 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.3-13.3 QD2 LEU 118 - HA TYR 52 far 0 36 0 - 9.8-16.9 QD2 LEU 122 - HA GLU 414 far 0 85 0 - 9.9-43.9 Violated in 16 structures by 0.77 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.8-4.2 2.1/3960=71, 3959=64...(17) QG1 VAL 119 + HA ALA 115 OK 62 92 88 77 2.5-5.8 3959=32, 3969/584=25...(9) QG2 VAL 88 - HA ALA 115 far 9 92 10 - 4.5-24.3 QG1 VAL 119 - HA ALA 416 far 5 98 5 - 3.8-49.4 QG1 VAL 119 - HA ALA 415 far 5 92 5 - 4.2-47.7 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 6.1-22.2 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 8.7-43.5 QG2 VAL 88 - HA ALA 415 far 0 92 0 - 9.0-41.7 Violated in 3 structures by 0.04 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 31 assignments used, quality = 0.95: QD2 LEU 118 + HA ALA 115 OK 89 92 100 98 1.7-4.1 2.1/3942=55, 3937=45...(17) QD1 LEU 118 + HA ALA 115 OK 57 61 98 96 1.7-4.3 3942=56, 2.1/3937=37...(16) QD1 LEU 118 - HA ALA 116 far 12 68 18 - 4.3-6.4 QG2 ILE 100 - HA ALA 116 far 10 99 10 - 3.7-10.3 QG2 ILE 100 - HA ALA 115 lone 5 94 28 19 4.2-12.0 1610/3883=12, 1681/2.1=5 QD1 ILE 100 - HA ALA 116 far 3 68 5 - 4.3-12.5 QD1 LEU 93 - HA ALA 116 far 3 60 5 - 4.3-14.5 QD1 LEU 93 - HA ALA 115 far 3 53 5 - 3.4-16.2 QD2 LEU 118 - HA ALA 416 far 2 98 3 - 4.0-46.4 QD2 LEU 118 - HA ALA 116 far 2 98 3 - 4.1-7.2 HB3 LEU 96 - HA ALA 416 far 2 93 3 - 4.7-76.0 QD2 LEU 118 - HA ALA 415 far 2 92 3 - 3.6-45.4 QD1 LEU 93 - HA ALA 416 far 2 60 3 - 3.5-44.2 QD1 LEU 93 - HA ALA 415 far 1 53 3 - 4.3-42.4 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 5.1-19.8 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 5.4-22.1 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 5.5-47.2 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 5.7-46.2 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 5.9-13.8 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 6.0-49.6 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 6.1-14.9 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 6.2-50.0 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 6.5-44.2 QG1 VAL 88 - HA ALA 415 far 0 95 0 - 6.5-42.4 QG1 VAL 77 - HA ALA 115 far 0 95 0 - 6.8-33.3 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 7.5-17.3 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 8.3-48.1 QG2 VAL 77 - HA ALA 115 far 0 75 0 - 8.5-33.2 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 8.5-48.7 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 8.9-73.7 QG1 VAL 77 - HA ALA 116 far 0 100 0 - 9.6-31.2 Violated in 1 structures by 0.03 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 62 + HA ALA 116 OK 78 92 85 100 1.9-17.6 1619/2.1=95, 978/3.0=68...(24) QD1 LEU 62 + HA ALA 115 OK 71 84 85 100 4.0-19.9 8310/2.9=64, 978/3.6=61...(12) QD1 LEU 62 - HA ALA 416 far 14 92 15 - 2.5-48.1 QD1 LEU 62 - HA ALA 415 far 11 84 13 - 5.2-46.3 Violated in 2 structures by 0.82 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + HA ALA 116 OK 85 97 88 100 2.9-17.0 8208/2.1=90, ~1619=85...(24) QD2 LEU 62 + HA ALA 115 OK 72 89 80 100 4.2-19.5 1678/2.1=84, 8208/4.9=64...(15) QD2 LEU 62 - HA ALA 416 far 12 97 13 - 4.1-45.9 QD2 LEU 62 - HA ALA 415 far 9 89 10 - 6.0-44.1 QD1 LEU 73 - HA ALA 115 far 0 82 0 - 9.9-28.2 Violated in 4 structures by 0.90 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 2 out of 31 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 96 98 98 100 1.7-4.3 1682/2.1=63, 3698/2.9=44...(18) HB2 LEU 62 + HA ALA 116 OK 54 94 58 99 3.4-23.2 ~8139=53, ~1619=39...(18) HB2 ARG 108 - HA ALA 115 far 2 99 3 - 4.1-9.1 HB2 LEU 62 - HA ALA 416 far 2 94 3 - 5.3-76.3 HG3 ARG 103 - HA ALA 115 far 2 93 3 - 5.5-13.5 HG3 PRO 109 - HA ALA 416 far 2 92 3 - 5.0-75.8 HB2 ARG 108 - HA ALA 415 far 0 99 0 - 5.5-75.4 HG3 ARG 103 - HA ALA 416 far 0 86 0 - 6.1-76.3 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.1-25.3 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.2-8.1 HG LEU 89 - HA ALA 415 far 0 68 0 - 6.4-68.8 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.3-26.2 HB2 ARG 108 - HA ALA 116 far 0 94 0 - 7.4-13.7 HG3 PRO 109 - HA ALA 415 far 0 98 0 - 7.5-73.7 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 7.5-14.1 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.7-14.4 HB2 ARG 108 - HA ALA 416 far 0 94 0 - 7.8-77.4 QB LEU 84 - HA ALA 115 far 0 100 0 - 7.8-28.4 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 8.3-74.2 HG LEU 89 - HA ALA 416 far 0 61 0 - 8.4-70.8 HG LEU 89 - HA ALA 116 far 0 61 0 - 8.4-23.8 QD LYS 80 - HA ALA 115 far 0 90 0 - 8.4-27.4 QB ARG 48 - HA ALA 416 far 0 63 0 - 8.6-46.1 QB LEU 84 - HA ALA 116 far 0 95 0 - 8.7-26.2 QD LYS 80 - HA ALA 415 far 0 90 0 - 8.8-50.9 HG3 ARG 123 - HA ALA 416 far 0 94 0 - 8.9-75.7 HG3 ARG 103 - HA ALA 415 far 0 93 0 - 9.3-75.2 HG3 ARG 123 - HA ALA 415 far 0 100 0 - 9.3-74.5 QD LYS 80 - HA ALA 416 far 0 82 0 - 9.5-52.6 QB ARG 48 - HA ALA 415 far 0 71 0 - 9.6-44.0 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.7-15.4 Violated in 3 structures by 0.11 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 34 assignments used, quality = 0.96: HG LEU 118 + HA ALA 115 OK 91 92 100 100 1.7-4.3 2.1/3942=79, 2.1/3937=64...(14) HG LEU 118 + HA ALA 116 OK 56 84 83 81 4.1-6.7 1293/3.6=43, 974/3.0=37...(7) HG LEU 118 - HA ALA 415 far 2 92 3 - 5.0-75.8 HB2 LEU 93 - HA ALA 416 far 2 89 3 - 5.1-72.3 HG LEU 118 - HA ALA 416 far 2 84 3 - 4.2-76.9 QB ALA 61 - HA ALA 416 far 2 61 3 - 5.2-47.2 QB ALA 61 - HA ALA 116 far 2 61 3 - 5.3-15.8 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 5.8-20.4 HG LEU 122 - HA ALA 115 far 0 92 0 - 5.9-10.7 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 6.0-11.9 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.5-8.3 HB3 ARG 103 - HA ALA 416 far 0 95 0 - 6.7-77.5 HG LEU 122 - HA ALA 116 far 0 84 0 - 6.8-9.3 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 6.9-8.5 HB2 LEU 93 - HA ALA 415 far 0 97 0 - 7.0-70.1 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 7.2-18.7 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.2-8.5 HB2 ARG 124 - HA ALA 415 far 0 78 0 - 7.2-66.2 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.3-8.4 HB3 GLU 113 - HA ALA 415 far 0 100 0 - 7.5-75.4 QB ALA 61 - HA ALA 115 far 0 68 0 - 7.5-18.8 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 7.7-12.7 HB3 PRO 112 - HA ALA 416 far 0 89 0 - 7.8-73.2 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 8.0-23.7 HG LEU 122 - HA ALA 415 far 0 92 0 - 8.0-73.6 HB3 ARG 103 - HA ALA 415 far 0 100 0 - 8.6-76.4 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 8.6-72.3 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 8.7-77.4 HG LEU 122 - HA ALA 416 far 0 84 0 - 8.7-74.8 HB3 PRO 112 - HA ALA 415 far 0 97 0 - 8.8-71.1 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.0-45.3 HB3 GLU 125 - HA ALA 116 far 0 82 0 - 9.3-17.9 HB2 LEU 65 - HA ALA 115 far 0 65 0 - 9.4-26.8 HB2 ARG 124 - HA ALA 416 far 0 70 0 - 9.8-68.0 Violated in 2 structures by 0.05 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 32 assignments used, quality = 0.99: HG2 PRO 109 + HA ALA 115 OK 89 92 98 99 1.4-4.7 1.8/3887=36, ~1682=33...(17) QB GLU 114 + HA ALA 115 OK 69 76 100 91 3.7-4.5 3859/2.9=39, ~1281=22...(14) HB3 PRO 58 + HA ALA 116 OK 66 82 80 100 1.5-18.5 8252=64, 2138/2.1=55...(24) HB3 PRO 58 - HA ALA 416 poor 16 82 20 - 1.5-79.8 QB GLN 59 - HA ALA 116 far 10 77 13 - 3.8-19.9 QB GLN 59 - HA ALA 416 far 6 77 8 - 4.4-61.5 QB GLN 105 - HA ALA 116 far 2 95 3 - 4.6-14.6 HB3 PRO 58 - HA ALA 115 far 2 90 3 - 3.4-20.8 HG2 PRO 109 - HA ALA 416 far 2 84 3 - 4.8-77.3 QB GLU 114 - HA ALA 415 far 2 76 3 - 4.3-56.6 QB GLU 114 - HA ALA 416 far 2 68 3 - 3.5-58.4 QB GLN 105 - HA ALA 115 far 0 100 0 - 5.0-13.2 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 5.8-7.6 HG3 PRO 98 - HA ALA 116 far 0 89 0 - 6.0-19.3 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.0-8.6 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 6.0-77.6 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.6-7.4 HG2 PRO 109 - HA ALA 415 far 0 92 0 - 6.7-75.2 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 6.7-15.6 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 6.9-8.4 QB GLN 59 - HA ALA 115 far 0 85 0 - 6.9-22.4 QB GLN 59 - HA ALA 415 far 0 85 0 - 7.1-59.6 QG PRO 126 - HA ALA 115 far 0 76 0 - 7.2-19.4 QB GLN 105 - HA ALA 416 far 0 95 0 - 7.6-59.3 HG3 PRO 97 - HA ALA 115 far 0 98 0 - 7.8-17.9 HG3 PRO 98 - HA ALA 416 far 0 89 0 - 8.1-80.5 QB GLN 105 - HA ALA 415 far 0 100 0 - 8.3-57.4 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 8.7-72.3 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 8.7-81.5 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 8.8-74.4 QG PRO 126 - HA ALA 116 far 0 68 0 - 9.2-18.4 HG3 PRO 98 - HA ALA 115 far 0 97 0 - 9.7-20.6 Violated in 1 structures by 0.01 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 23 assignments used, quality = 0.98: HB VAL 119 + HA ALA 116 OK 91 98 93 100 2.1-5.6 3960=96, 2.1/1759=44...(14) HG2 PRO 58 + HA ALA 116 OK 82 100 83 100 1.9-17.0 2.3/8252=62, 2.3/2136=50...(21) HG3 GLU 114 - HA ALA 115 poor 19 92 23 91 3.6-6.5 3865/2.9=45, ~1281=31...(8) HG2 PRO 58 - HA ALA 416 far 18 100 18 - 2.0-80.8 HB VAL 119 - HA ALA 115 far 11 92 13 - 4.1-8.2 HG2 PRO 58 - HA ALA 115 far 2 95 3 - 4.5-19.9 HG3 GLU 114 - HA ALA 415 far 2 92 3 - 4.7-73.7 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 5.5-14.7 HB VAL 119 - HA ALA 416 far 0 98 0 - 5.8-79.0 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 6.2-79.5 HG3 GLU 114 - HA ALA 416 far 0 98 0 - 6.2-75.7 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 6.8-25.2 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.3-8.8 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 7.4-81.4 HB VAL 119 - HA ALA 415 far 0 92 0 - 7.5-77.8 HG2 PRO 97 - HA ALA 115 far 0 68 0 - 7.6-16.7 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.0-27.1 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 8.1-68.6 HG3 GLU 85 - HA ALA 415 far 0 95 0 - 8.5-65.8 HG3 GLU 85 - HA ALA 115 far 0 95 0 - 8.9-29.7 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.9-14.3 QG GLU 54 - HA ALA 416 far 0 100 0 - 8.9-60.7 HB2 LEU 89 - HA ALA 416 far 0 100 0 - 9.4-70.7 Violated in 2 structures by 0.06 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 4 out of 17 assignments used, quality = 0.98: HZ PHE 92 + HA ALA 116 OK 81 96 85 100 1.7-17.1 117=93, 176/2.1=66...(19) HE22 GLN 59 + HA ALA 116 OK 76 97 80 98 2.9-20.9 856/2.1=67, ~850=47...(14) QD PHE 92 + HA ALA 116 OK 34 93 38 98 4.7-16.8 3.8/117=50, ~1657=37...(17) QD PHE 92 + HA ALA 115 OK 28 86 35 92 4.4-19.3 1687/2.1=54, ~1688=41...(11) HE22 GLN 59 - HA ALA 416 far 15 97 15 - 3.4-80.1 HZ PHE 92 - HA ALA 115 far 13 88 15 - 3.8-20.0 HZ PHE 92 - HA ALA 416 far 10 96 10 - 2.8-78.7 HE22 GLN 107 - HA ALA 115 far 9 95 10 - 4.0-7.8 QD PHE 92 - HA ALA 416 far 5 93 5 - 2.6-56.1 HE22 GLN 59 - HA ALA 115 far 2 91 3 - 4.9-22.4 HE22 GLN 59 - HA ALA 415 far 2 91 3 - 4.9-78.8 QD PHE 92 - HA ALA 415 far 2 86 3 - 4.6-54.2 HZ PHE 92 - HA ALA 415 far 0 88 0 - 5.4-76.5 HE22 GLN 107 - HA ALA 415 far 0 95 0 - 6.8-75.3 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 7.9-11.2 HE22 GLN 107 - HA ALA 416 far 0 100 0 - 8.3-76.4 H PHE 50 - HA ALA 416 far 0 98 0 - 8.9-68.0 Violated in 3 structures by 0.88 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 8 assignments used, quality = 0.90: QE PHE 92 + HA ALA 116 OK 75 83 90 100 2.6-15.8 2.2/117=84, 1657/2.1=71...(22) QE PHE 92 + HA ALA 115 OK 62 75 85 98 3.4-18.2 1688/2.1=55, ~1687=52...(15) QE PHE 92 - HA ALA 416 far 10 83 13 - 2.4-58.2 QE PHE 92 - HA ALA 415 far 6 75 8 - 3.9-56.2 QD PHE 50 - HA ALA 416 far 2 100 3 - 5.0-52.5 HD2 HIS 51 - HA ALA 416 far 0 99 0 - 7.2-72.1 QD PHE 50 - HA ALA 415 far 0 94 0 - 8.4-50.4 QD PHE 50 - HA ALA 116 far 0 100 0 - 9.1-18.9 Violated in 3 structures by 0.92 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 17 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 67 89 80 95 2.9-19.6 840/2.1=46, 3.9/8252=40...(15) H GLN 59 - HA ALA 416 far 11 89 13 - 3.3-81.0 H ALA 116 - HA ALA 416 far 2 100 3 - 4.1-78.7 H ALA 116 - HA ALA 415 far 2 95 3 - 3.9-76.6 H GLN 59 - HA ALA 115 far 0 81 0 - 6.1-22.4 H GLY 127 - HA ALA 115 far 0 81 0 - 7.4-20.4 H LEU 89 - HA ALA 115 far 0 95 0 - 7.5-27.5 H GLN 101 - HA ALA 116 far 0 97 0 - 7.8-13.6 H GLN 59 - HA ALA 415 far 0 81 0 - 7.9-78.9 H GLN 101 - HA ALA 115 far 0 91 0 - 8.6-14.0 H GLY 127 - HA ALA 116 far 0 89 0 - 8.6-20.5 H LEU 89 - HA ALA 116 far 0 100 0 - 9.0-25.2 H LEU 89 - HA ALA 416 far 0 100 0 - 9.2-71.1 H GLN 101 - HA ALA 416 far 0 97 0 - 9.2-79.7 H LEU 89 - HA ALA 415 far 0 95 0 - 9.2-69.0 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 3 out of 12 assignments used, quality = 1.00: H GLU 114 + HA ALA 115 OK 95 99 100 95 4.8-5.3 534/2.9=77, 1689/2.1=38...(9) H LEU 118 + HA ALA 115 OK 94 97 100 97 3.0-3.8 586=53, 3921/3942=42...(10) H LEU 118 + HA ALA 116 OK 84 89 100 94 3.7-5.2 574/3.6=65, 586=43...(7) H LEU 118 - HA ALA 415 far 5 97 5 - 3.7-75.1 H GLU 114 - HA ALA 416 far 2 93 3 - 5.3-76.4 H LEU 118 - HA ALA 416 far 2 89 3 - 3.5-76.3 H GLU 114 - HA ALA 116 far 0 93 0 - 6.4-7.0 H ARG 123 - HA ALA 415 far 0 87 0 - 7.1-72.4 H GLU 114 - HA ALA 415 far 0 99 0 - 7.6-74.5 H ARG 123 - HA ALA 116 far 0 79 0 - 7.8-10.7 H ARG 123 - HA ALA 416 far 0 79 0 - 7.8-73.5 H ARG 123 - HA ALA 115 far 0 87 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 2 out of 13 assignments used, quality = 0.99: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.7-2.9 2.9=100 H ALA 115 + HA ALA 116 OK 33 92 38 96 4.9-5.4 1285/2.1=61, 565/3.0=61...(10) H ALA 115 - HA ALA 416 far 2 92 3 - 3.4-77.3 H GLY 121 - HA ALA 116 far 2 91 3 - 4.8-8.0 H GLY 121 - HA ALA 415 far 0 97 0 - 5.2-73.3 H GLY 121 - HA ALA 416 far 0 91 0 - 5.9-74.5 H ALA 115 - HA ALA 415 far 0 98 0 - 6.3-75.3 H VAL 104 - HA ALA 116 far 0 91 0 - 6.4-13.3 H VAL 104 - HA ALA 115 far 0 97 0 - 6.6-11.7 H GLY 121 - HA ALA 115 far 0 97 0 - 6.6-8.1 H GLY 128 - HA ALA 115 far 0 90 0 - 7.9-22.3 H VAL 104 - HA ALA 415 far 0 97 0 - 8.5-79.3 H VAL 104 - HA ALA 416 far 0 91 0 - 8.7-80.5 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 11 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.6-3.9 1624=91, 1294/3.0=78...(10) QG2 THR 56 + HA GLU 53 OK 51 70 78 94 3.3-6.3 ~2101=33, ~2120=32...(17) QG2 THR 56 - HA GLU 353 far 5 70 8 - 4.9-55.1 QB ALA 116 - HA ALA 417 far 5 96 5 - 5.3-46.7 QB ALA 116 - HA GLU 353 far 0 93 0 - 6.9-49.4 QB ALA 116 - HA GLU 53 far 0 93 0 - 8.1-15.1 QG2 THR 56 - HA ALA 117 far 0 73 0 - 8.4-19.8 QG2 THR 56 - HA ALA 417 far 0 73 0 - 8.6-45.8 HG3 GLN 91 - HA GLU 353 far 0 79 0 - 8.8-79.6 HG3 GLN 91 - HA ALA 417 far 0 83 0 - 9.2-66.6 HG3 GLN 91 - HA GLU 53 far 0 79 0 - 9.7-16.3 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 31 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-3.0 3.0=100 HB2 GLU 53 - HA GLU 353 far 2 98 3 - 4.2-88.8 HB VAL 104 - HA ALA 117 far 2 97 3 - 4.6-15.9 HB3 PRO 98 - HA GLU 353 far 2 93 3 - 4.8-80.8 HB2 ARG 103 - HA ALA 117 far 2 85 3 - 4.4-14.5 HG LEU 93 - HA ALA 417 far 2 83 3 - 4.2-71.1 HB3 GLN 101 - HA GLU 353 far 2 65 3 - 3.8-81.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 6.2-10.2 HB3 GLN 101 - HA ALA 417 far 0 68 0 - 6.4-73.8 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 6.6-8.5 QB ARG 123 - HA GLU 353 far 0 98 0 - 6.7-53.4 HB2 PRO 109 - HA ALA 417 far 0 93 0 - 6.9-74.6 HB VAL 104 - HA ALA 417 far 0 97 0 - 7.1-76.1 QB ARG 123 - HA ALA 417 far 0 100 0 - 7.4-57.9 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 7.5-79.9 HB3 PRO 98 - HA ALA 117 far 0 96 0 - 7.6-23.8 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.9-10.5 QB ARG 123 - HA GLU 53 far 0 98 0 - 7.9-16.6 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 8.0-16.5 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 8.4-84.9 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 8.7-14.6 HG LEU 93 - HA GLU 353 far 0 79 0 - 8.7-83.3 HB3 GLN 101 - HA ALA 117 far 0 68 0 - 8.8-19.0 HG LEU 93 - HA ALA 117 far 0 83 0 - 8.9-19.0 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 9.0-18.8 HB VAL 104 - HA GLU 353 far 0 94 0 - 9.3-79.7 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 9.3-77.0 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 9.8-21.3 HB VAL 104 - HA GLU 53 far 0 94 0 - 9.8-16.3 HB2 ARG 103 - HA GLU 353 far 0 81 0 - 9.9-76.4 HB3 PRO 98 - HA ALA 417 far 0 96 0 - 9.9-78.0 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 7 assignments used, quality = 0.41: HB3 ASP 120 + HA ALA 117 OK 41 60 70 98 2.7-6.1 1.8/1492=73, 1485=58...(6) QB PRO 40 - HA GLU 53 far 0 93 0 - 5.5-23.6 HB3 ASP 120 - HA ALA 417 far 0 60 0 - 7.2-80.3 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 7.3-12.0 HG2 GLN 64 - HA GLU 353 far 0 75 0 - 8.2-82.8 HB3 ASP 120 - HA GLU 353 far 0 57 0 - 8.3-75.1 HB3 ASP 120 - HA GLU 53 far 0 57 0 - 8.8-21.4 Violated in 10 structures by 0.74 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.86: HB2 ASP 120 + HA ALA 117 OK 72 100 73 100 3.3-5.5 1492=91, 1.8/1485=70...(8) QB TYR 52 + HA GLU 53 OK 49 79 75 82 4.1-5.2 ~2073=26, ~799=26...(9) QB TYR 52 - HA GLU 353 far 0 79 0 - 5.5-64.9 QB TYR 52 - HA ALA 117 far 0 83 0 - 6.8-16.3 HB2 ASP 120 - HA ALA 417 far 0 100 0 - 7.2-80.3 QB TYR 52 - HA ALA 417 far 0 83 0 - 7.2-53.4 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 8.0-76.1 HB2 ASP 120 - HA GLU 53 far 0 99 0 - 8.9-20.3 Violated in 18 structures by 0.53 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 2 out of 8 assignments used, quality = 0.76: HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 2.7-4.3 907/3.6=56, 895/2.9=42...(10) HB3 ASP 120 + QB ALA 117 OK 51 78 65 100 3.8-6.9 3899/2.1=80, 1.8/1490=70...(7) HG2 GLN 64 - QB ALA 363 far 1 54 3 - 3.8-50.6 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 5.8-49.4 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 7.9-20.3 HA ARG 44 - QB ALA 363 far 0 61 0 - 8.6-40.3 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 9.5-43.1 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 9.7-23.5 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 12 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 117 - HA ALA 417 far 2 100 3 - 4.8-77.3 H ALA 61 - HA GLU 53 far 2 67 3 - 4.8-8.9 H ALA 61 - HA GLU 353 far 0 67 0 - 6.9-84.6 H GLY 94 - HA GLU 353 far 0 94 0 - 7.0-80.9 H GLY 94 - HA ALA 417 far 0 97 0 - 7.3-67.8 H ALA 61 - HA ALA 117 far 0 71 0 - 7.7-20.9 H ALA 61 - HA ALA 417 far 0 71 0 - 9.0-74.7 H GLU 90 - HA ALA 117 far 0 89 0 - 9.0-22.0 H GLU 90 - HA ALA 417 far 0 89 0 - 9.2-65.2 H GLY 94 - HA ALA 117 far 0 97 0 - 9.3-19.1 H GLU 90 - HA GLU 353 far 0 85 0 - 9.9-78.1 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 2 assignments used, quality = 0.00: H ALA 42 - HA GLU 53 far 0 98 0 - 8.7-26.3 H ALA 43 - HA GLU 53 far 0 91 0 - 9.0-24.3 Violated in 20 structures by 16.75 A. Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 71 - QB ALA 63 far 0 61 0 - 7.6-10.8 H GLU 85 - QB ALA 63 far 0 64 0 - 9.2-14.8 H GLN 82 - QB ALA 63 far 0 43 0 - 9.4-17.5 Violated in 20 structures by 6.16 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.96: H ASP 120 + HA ALA 117 OK 80 96 98 85 3.6-4.7 625=54, 1494/1485=44 H ALA 55 + HA GLU 53 OK 79 100 98 81 3.0-4.1 810/3.0=32, 4.6/718=29...(8) H ALA 55 - HA GLU 353 far 5 100 5 - 3.8-86.2 H ASP 120 - HA ALA 417 far 2 96 3 - 4.8-79.4 H ASP 120 - HA GLU 353 far 0 99 0 - 9.4-75.3 H ASP 120 - HA GLU 53 far 0 99 0 - 9.5-18.8 Violated in 17 structures by 0.16 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): 1 out of 7 assignments used, quality = 0.83: H GLY 121 + HB2 LEU 118 OK 83 87 100 96 3.3-5.8 1857/3.0=77, 3909/1.8=52...(7) H ALA 115 - HB2 LEU 118 far 15 100 15 - 4.4-7.4 H GLY 128 - HB2 LEU 118 far 10 99 10 - 5.3-22.2 H VAL 104 - HB2 LEU 118 far 7 87 8 - 4.0-12.3 H ALA 115 - HB2 LEU 418 far 2 100 3 - 5.3-71.0 H VAL 104 - HB2 LEU 418 far 2 87 3 - 5.8-75.1 H GLY 121 - HB2 LEU 418 far 0 87 0 - 7.2-77.3 Violated in 19 structures by 0.69 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: Violated in 20 structures by 2.37 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 10 assignments used, quality = 0.92: H GLY 121 + HB3 LEU 118 OK 86 87 100 99 4.6-5.6 3907/1.8=79, 1857/3.0=77...(8) H VAL 104 + HB3 LEU 118 OK 44 87 53 97 4.6-11.4 3.0/3586=65, 3.2/3593=54...(8) H ALA 115 - HB3 LEU 118 far 15 100 15 - 4.2-7.3 H GLY 128 - HB3 LEU 118 far 5 99 5 - 6.0-21.2 H VAL 104 - HB3 LEU 418 far 4 87 5 - 4.2-76.1 H GLY 121 - HB3 LEU 418 far 0 87 0 - 6.7-76.6 H ALA 115 - HB3 LEU 418 far 0 100 0 - 6.9-71.9 Violated in 14 structures by 0.21 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 10 assignments used, quality = 0.00: HA LEU 122 - HG LEU 118 far 5 95 5 - 3.7-9.4 HA3 GLY 110 - HG LEU 118 far 2 89 3 - 4.4-10.5 HA ARG 108 - HG LEU 418 far 2 87 3 - 4.9-72.8 HA ARG 108 - HG LEU 118 far 2 87 3 - 5.1-8.3 HA ARG 123 - HG LEU 118 far 0 60 0 - 7.0-12.2 HA3 GLY 110 - HG LEU 418 far 0 89 0 - 7.4-69.7 HB2 SER 111 - HG LEU 118 far 0 96 0 - 8.2-11.1 HA ARG 123 - HG LEU 418 far 0 60 0 - 8.2-73.3 HA LEU 122 - HG LEU 418 far 0 95 0 - 8.4-72.2 HA ALA 55 - HG LEU 118 far 0 87 0 - 9.6-22.3 Violated in 18 structures by 1.96 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 - HG LEU 118 far 17 96 18 - 3.4-7.1 H LEU 122 - HG LEU 418 far 0 96 0 - 7.1-74.3 Violated in 19 structures by 2.21 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.4-4.0 3916/2.1=71, 3921/2.1=67...(15) H LEU 118 - HG LEU 418 far 2 99 3 - 3.9-76.9 H GLU 114 - HG LEU 118 far 0 97 0 - 6.0-8.9 H GLU 114 - HG LEU 418 far 0 97 0 - 8.8-73.1 Violated in 1 structures by 0.04 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 2 out of 7 assignments used, quality = 0.98: H ALA 115 + HG LEU 118 OK 88 99 90 100 4.0-6.8 565/974=68, 3917/2.1=56...(11) H GLY 121 + HG LEU 118 OK 85 97 90 98 4.7-6.2 619/888=59, 3907/3.0=58...(9) H VAL 104 - HG LEU 118 far 5 97 5 - 5.1-11.6 H VAL 104 - HG LEU 418 far 2 97 3 - 5.3-78.0 H GLY 121 - HG LEU 418 far 0 97 0 - 6.0-75.1 H ALA 115 - HG LEU 418 far 0 99 0 - 6.4-73.9 H GLY 128 - HG LEU 118 far 0 92 0 - 6.5-21.3 Violated in 10 structures by 0.06 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.90: HE22 GLN 107 + QD2 LEU 118 OK 90 100 90 100 1.8-6.4 2.3/3934=89, 3.9/3933=69...(13) HZ PHE 92 - QD2 LEU 118 far 17 99 18 - 3.3-16.1 QD PHE 92 - QD2 LEU 118 far 13 87 15 - 3.5-15.4 HE22 GLN 107 - QD2 LEU 418 far 8 100 8 - 3.6-47.9 HE22 GLN 59 - QD2 LEU 418 far 7 93 8 - 4.5-48.2 HE22 GLN 59 - QD2 LEU 118 far 7 93 8 - 5.2-19.4 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 6.2-26.6 HZ PHE 92 - QD2 LEU 418 far 0 99 0 - 6.6-44.9 Violated in 13 structures by 0.81 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 3 out of 6 assignments used, quality = 0.91: HE21 GLN 107 + QD2 LEU 118 OK 67 100 68 100 1.6-7.0 2.3/3934=85, 1.7/3914=74...(19) H GLN 107 + QD2 LEU 118 OK 57 85 68 99 2.3-7.3 3.3/3933=74...(12) H SER 111 + QD2 LEU 118 OK 37 65 60 93 4.3-7.6 1259/3879=36...(14) H GLN 107 - QD2 LEU 418 far 8 85 10 - 3.8-46.2 HE21 GLN 107 - QD2 LEU 418 far 7 100 8 - 2.7-47.9 H SER 111 - QD2 LEU 418 far 2 65 3 - 5.8-41.7 Violated in 7 structures by 0.13 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-4.2 3.0/887=69, 3921/2.1=64...(15) H GLU 114 - QD2 LEU 118 far 12 97 13 - 4.4-8.3 H LEU 118 - QD2 LEU 418 far 2 99 3 - 2.7-47.7 H GLU 114 - QD2 LEU 418 far 0 97 0 - 6.3-43.3 Violated in 2 structures by 0.05 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 2 out of 7 assignments used, quality = 0.90: H ALA 115 + QD2 LEU 118 OK 84 99 85 100 3.3-6.4 2.9/3937=65...(20) H GLY 121 + QD2 LEU 118 OK 41 97 45 94 4.3-6.1 619/887=65, 3907/3.1=46...(7) H VAL 104 - QD2 LEU 118 far 17 97 18 - 3.4-9.6 H GLY 121 - QD2 LEU 418 far 5 97 5 - 5.1-46.2 H GLY 128 - QD2 LEU 118 far 5 92 5 - 3.8-18.8 H ALA 115 - QD2 LEU 418 far 2 99 3 - 4.2-43.9 H VAL 104 - QD2 LEU 418 far 2 97 3 - 4.5-47.2 Violated in 9 structures by 0.17 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 3 out of 8 assignments used, quality = 0.97: HE22 GLN 107 + QD1 LEU 118 OK 95 100 95 100 2.2-5.9 2.3/3936=96, 3914/2.1=86...(15) HZ PHE 92 + QD1 LEU 118 OK 28 99 68 42 3.1-16.5 627/5.0=26, ~158=9...(5) QD PHE 92 + QD1 LEU 118 OK 26 87 80 37 4.5-16.1 3571/3941=11, ~158=9...(6) HE22 GLN 107 - QD1 LEU 418 far 8 100 8 - 3.3-46.8 HZ PHE 92 - QD1 LEU 418 far 7 99 8 - 5.1-45.7 QD PHE 92 - QD1 LEU 418 far 4 87 5 - 4.2-27.3 HE22 GLN 59 - QD1 LEU 418 far 2 93 3 - 6.6-49.0 HE22 GLN 59 - QD1 LEU 118 far 2 93 3 - 6.6-18.0 Violated in 1 structures by 0.20 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 6 assignments used, quality = 0.99: HE21 GLN 107 + QD1 LEU 118 OK 92 100 93 100 1.7-6.5 2.3/3936=89, 3.9/3935=70...(17) H GLN 107 + QD1 LEU 118 OK 80 85 95 99 2.1-6.4 3.3/3935=81...(10) H SER 111 + QD1 LEU 118 OK 47 65 83 86 5.0-7.5 553/3924=36, 1265=25...(12) HE21 GLN 107 - QD1 LEU 418 far 10 100 10 - 3.6-46.7 H GLN 107 - QD1 LEU 418 far 6 85 8 - 4.3-47.1 H SER 111 - QD1 LEU 418 far 0 65 0 - 7.6-42.5 Violated in 1 structures by 0.04 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.1-4.1 3916/2.1=72, 3912/2.1=69...(14) H LEU 118 - QD1 LEU 418 far 2 99 3 - 5.1-46.5 H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.7-7.7 H GLU 114 - QD1 LEU 418 far 0 97 0 - 7.6-44.0 Violated in 3 structures by 0.04 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 3 out of 7 assignments used, quality = 0.96: H ALA 115 + QD1 LEU 118 OK 83 90 93 100 3.8-6.2 2.9/3942=75, 3917/2.1=47...(18) H VAL 104 + QD1 LEU 118 OK 71 100 78 91 4.0-9.5 3.0/3941=67, ~3938=37...(8) H GLY 121 + QD1 LEU 118 OK 20 100 23 90 3.7-6.4 619/886=55, 3907/3.1=39...(6) H VAL 104 - QD1 LEU 418 far 7 100 8 - 2.4-48.1 H GLY 121 - QD1 LEU 418 far 2 100 3 - 3.5-45.0 H GLY 128 - QD1 LEU 118 far 2 76 3 - 4.8-19.0 H ALA 115 - QD1 LEU 418 far 0 90 0 - 6.8-44.7 Violated in 11 structures by 0.05 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: H LEU 93 - QD1 LEU 418 far 2 100 3 - 5.8-40.6 H LEU 93 - QD1 LEU 118 far 0 100 0 - 6.3-17.9 H LEU 62 - QD1 LEU 118 far 0 97 0 - 8.1-20.7 H LEU 62 - QD1 LEU 418 far 0 97 0 - 8.7-43.9 Violated in 20 structures by 3.06 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.92: HA PRO 109 + QD1 LEU 118 OK 92 100 95 97 1.8-5.0 3.6/3940=60, ~3689=35...(13) HA PRO 109 - QD1 LEU 418 far 5 100 5 - 4.7-45.5 HA PRO 126 - QD1 LEU 118 far 0 83 0 - 5.9-15.3 HA SER 79 - QD1 LEU 118 far 0 96 0 - 9.6-31.1 HA PRO 126 - QD1 LEU 418 far 0 83 0 - 9.9-38.0 Violated in 8 structures by 0.44 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 10 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 2 100 3 - 4.0-14.8 QD1 LEU 93 - HG LEU 418 far 0 100 0 - 4.3-41.4 QD2 LEU 118 - HG LEU 418 far 0 85 0 - 4.4-46.9 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 6.8-47.1 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 7.0-20.9 QG1 VAL 88 - HG LEU 418 far 0 65 0 - 7.8-41.4 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.8-16.9 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 8.2-72.5 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 13 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 9 90 10 - 3.0-11.6 QD1 LEU 93 - HG LEU 118 far 2 85 3 - 4.0-14.8 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 4.3-41.4 QD2 LEU 118 - HG LEU 418 far 0 100 0 - 4.4-46.9 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 6.6-47.1 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 6.8-47.1 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 7.0-20.9 QG1 VAL 88 - HG LEU 418 far 0 98 0 - 7.8-41.4 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.8-16.9 QG1 VAL 77 - HG LEU 118 far 0 95 0 - 8.1-32.2 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 8.2-72.5 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 118 - HG LEU 418 far 0 100 0 - 6.2-75.6 QB ALA 102 - HG LEU 418 far 0 81 0 - 6.9-49.2 QB ALA 102 - HG LEU 118 far 0 81 0 - 6.9-13.4 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.6 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 5.2-11.1 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 5.5-24.1 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 6.2-45.4 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 19 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 122 - QD2 LEU 118 far 12 100 13 - 3.7-8.6 HB VAL 104 - QD2 LEU 118 far 10 65 15 - 2.1-9.1 HB3 ARG 103 - QD2 LEU 118 far 2 78 3 - 4.2-10.0 HB VAL 104 - QD2 LEU 418 far 2 65 3 - 4.3-46.0 HG LEU 118 - QD2 LEU 418 far 0 100 0 - 4.4-46.9 HB3 ARG 103 - QD2 LEU 418 far 0 78 0 - 5.9-48.9 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 6.1-13.7 HG LEU 122 - QD2 LEU 418 far 0 100 0 - 6.3-46.5 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 6.9-15.8 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.9-11.1 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 7.1-44.0 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 7.5-12.3 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 7.5-39.6 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 8.0-44.1 HB2 LEU 65 - QD2 LEU 118 far 0 99 0 - 8.6-21.8 HB3 GLU 81 - QD2 LEU 118 far 0 100 0 - 9.0-26.3 HB3 GLU 125 - QD2 LEU 418 far 0 100 0 - 9.1-43.7 HB3 GLU 81 - QD2 LEU 418 far 0 100 0 - 9.8-38.5 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 2 out of 18 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 22 65 65 52 2.6-9.3 3.0/3941=27, ~3938=12...(7) HG LEU 122 - QD1 LEU 118 far 7 100 8 - 2.1-8.3 HB VAL 104 - QD1 LEU 418 far 3 65 5 - 2.3-46.9 HB3 ARG 103 - QD1 LEU 118 far 2 78 3 - 3.2-9.7 HB3 ARG 103 - QD1 LEU 418 far 0 78 0 - 4.2-47.7 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.0-17.0 HG LEU 122 - QD1 LEU 418 far 0 100 0 - 5.3-45.3 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 5.9-40.5 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 6.0-44.9 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 6.8-47.1 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.3-13.9 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 7.4-14.7 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.1-9.6 HB3 GLU 125 - QD1 LEU 418 far 0 100 0 - 8.1-42.6 HB2 LEU 65 - QD1 LEU 418 far 0 99 0 - 9.4-40.3 HB3 GLU 81 - QD1 LEU 118 far 0 100 0 - 9.9-26.8 HB2 LEU 65 - QD1 LEU 118 far 0 99 0 - 9.9-22.7 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 21 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.0-3.1 3.1=88, 3.0/886=38...(11) HG2 PRO 109 + QD1 LEU 118 OK 78 92 90 95 1.9-4.7 2.3/3940=44, 3.8/3924=25...(19) QB GLU 114 + QD1 LEU 118 OK 36 99 45 81 3.6-5.5 3856/3924=22, ~3879=22...(14) QB GLN 105 - QD1 LEU 118 far 2 68 3 - 3.4-9.4 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 4.6-29.3 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 4.9-30.0 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 5.3-44.7 HG2 PRO 109 - QD1 LEU 418 far 0 92 0 - 5.7-44.7 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 6.2-20.5 HB2 GLU 60 - QD1 LEU 118 far 0 100 0 - 6.7-22.6 HG3 PRO 98 - QD1 LEU 418 far 0 85 0 - 6.9-49.8 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 6.9-16.3 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.1-10.5 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 7.4-31.7 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 7.7-22.2 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 7.9-18.3 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.1-18.0 QB GLU 85 - QD1 LEU 418 far 0 100 0 - 8.6-22.7 HG3 PRO 98 - QD1 LEU 118 far 0 85 0 - 8.7-19.1 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 9.4-42.2 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 9.6-48.0 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 18 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.9-3.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 70 95 80 92 2.2-6.4 2.5/3879=47, 2.5/3882=28...(15) HG2 PRO 109 + QD2 LEU 118 OK 65 81 83 98 1.5-6.2 2.3/3689=43, 2.3/3939=40...(19) HG2 PRO 109 - QD2 LEU 418 far 4 81 5 - 3.5-43.9 HB2 LEU 118 - QD2 LEU 418 far 2 99 3 - 2.7-45.9 QB GLU 114 - QD2 LEU 418 far 2 95 3 - 3.8-28.6 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 5.7-14.4 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 6.7-31.1 HB2 PRO 112 - QD2 LEU 418 far 0 60 0 - 7.0-41.4 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 7.0-19.0 HB2 GLU 60 - QD2 LEU 118 far 0 100 0 - 7.1-22.4 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 7.6-10.4 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 7.7-21.5 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 8.3-19.7 QB GLU 85 - QD2 LEU 418 far 0 100 0 - 8.7-21.9 HG3 PRO 98 - QD2 LEU 118 far 0 71 0 - 8.9-18.2 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 9.3-17.7 HG3 PRO 98 - QD2 LEU 418 far 0 71 0 - 9.4-49.0 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 9 assignments used, quality = 0.89: QB GLN 107 + QD2 LEU 118 OK 89 100 90 99 1.7-5.2 3935/2.1=71, 2.1/3934=63...(13) QB GLN 107 - QD2 LEU 418 far 5 100 5 - 4.6-30.4 HB2 PRO 126 - QD2 LEU 118 far 2 97 3 - 5.0-17.9 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 5.8-13.4 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 6.0-13.9 HB VAL 88 - QD2 LEU 118 far 0 81 0 - 7.3-22.9 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 7.7-27.7 HB VAL 88 - QD2 LEU 418 far 0 81 0 - 9.7-40.6 HG2 PRO 97 - QD2 LEU 418 far 0 87 0 - 10.0-47.1 Violated in 12 structures by 0.54 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 9 assignments used, quality = 0.97: QG GLN 107 + QD2 LEU 118 OK 97 100 98 100 1.8-4.0 2.1/3933=73, 3936/2.1=69...(15) QG GLN 107 - QD2 LEU 418 far 10 100 10 - 4.3-31.9 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 7.2-19.2 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 7.3-47.8 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.7-11.1 HG2 GLU 81 - QD2 LEU 118 far 0 81 0 - 7.7-28.0 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 7.8-42.2 HG2 GLU 81 - QD2 LEU 418 far 0 81 0 - 9.0-40.5 QG GLN 82 - QD2 LEU 118 far 0 99 0 - 10.0-27.0 Violated in 7 structures by 0.20 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.88: QB GLN 107 + QD1 LEU 118 OK 88 100 90 98 1.5-4.9 3933/2.1=62, 2.1/3936=58...(13) QB GLN 107 - QD1 LEU 418 far 0 100 0 - 5.8-31.2 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 5.9-17.5 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 6.1-23.9 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 7.1-15.5 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 7.4-13.9 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 7.7-26.7 HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 8.3-47.9 HB VAL 88 - QD1 LEU 418 far 0 81 0 - 8.4-41.4 HB2 LEU 87 - QD1 LEU 118 far 0 71 0 - 9.5-25.4 Violated in 8 structures by 0.49 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.95: QG GLN 107 + QD1 LEU 118 OK 95 100 95 100 1.6-4.5 2.1/3935=76, 3934/2.1=68...(16) QG GLN 107 - QD1 LEU 418 far 5 100 5 - 4.4-32.6 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 7.9-48.5 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 8.1-18.4 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.5-11.0 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 8.9-42.9 HG2 GLU 81 - QD1 LEU 118 far 0 81 0 - 8.9-28.4 HG2 GLU 81 - QD1 LEU 418 far 0 81 0 - 9.3-41.3 Violated in 3 structures by 0.29 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 17 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 99 1.7-4.1 3942/2.1=80, 3888/2.1=40...(19) QA GLY 121 - QD2 LEU 118 poor 17 68 25 - 4.1-6.4 HA ALA 116 - QD2 LEU 118 far 9 68 13 - 4.1-7.2 QA GLY 106 - QD2 LEU 118 far 7 100 8 - 3.4-8.2 QA GLY 121 - QD2 LEU 418 far 5 68 8 - 3.4-28.5 QA GLY 106 - QD2 LEU 418 far 5 100 5 - 4.2-30.1 HA ALA 115 - QD2 LEU 418 far 5 93 5 - 3.6-45.4 QA GLY 127 - QD2 LEU 118 far 4 89 5 - 1.9-16.2 HA GLN 105 - QD2 LEU 118 far 4 76 5 - 4.2-9.5 HA GLN 105 - QD2 LEU 418 far 2 76 3 - 5.1-43.6 HA ALA 116 - QD2 LEU 418 far 2 68 3 - 4.0-46.4 HA PRO 112 - QD2 LEU 418 far 2 60 3 - 5.2-41.9 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 5.8-8.2 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 6.5-19.8 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.1-20.8 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 7.4-45.5 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 7.5-39.5 Violated in 2 structures by 0.02 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 22 assignments used, quality = 0.57: HA VAL 104 + QD2 LEU 118 OK 57 89 68 95 2.3-7.8 3941/2.1=43, 3586/3.1=40...(12) QA GLY 128 - QD2 LEU 118 far 6 73 8 - 3.0-16.7 HA VAL 104 - QD2 LEU 418 far 4 89 5 - 3.2-46.8 HA2 GLY 110 - QD2 LEU 118 far 2 100 3 - 5.3-8.4 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 5.8-17.6 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 6.2-44.1 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 6.4-16.3 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.7-10.1 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 6.9-48.3 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 7.2-14.7 HA2 GLY 110 - QD2 LEU 418 far 0 100 0 - 7.2-41.1 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 7.8-10.0 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 7.8-39.3 HA GLU 54 - QD2 LEU 418 far 0 89 0 - 8.2-47.1 HA GLU 81 - QD2 LEU 118 far 0 85 0 - 8.7-25.3 HA GLU 54 - QD2 LEU 118 far 0 89 0 - 9.1-17.4 HD3 PRO 98 - QD2 LEU 418 far 0 81 0 - 9.2-47.7 HD3 PRO 98 - QD2 LEU 118 far 0 81 0 - 9.3-17.2 HA ARG 66 - QD2 LEU 118 far 0 93 0 - 9.7-24.9 HA GLU 81 - QD2 LEU 418 far 0 85 0 - 9.8-38.6 HA3 GLY 94 - QD2 LEU 418 far 0 68 0 - 9.9-39.5 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 10.0-45.2 Violated in 16 structures by 1.19 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.66: HD2 PRO 109 + QD2 LEU 118 OK 66 76 88 100 1.6-6.0 3940/2.1=87, 3.0/3689=52...(19) HD2 PRO 109 - QD2 LEU 418 far 4 76 5 - 4.2-44.4 Violated in 6 structures by 0.17 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.73: HD2 PRO 109 + QD1 LEU 118 OK 73 76 98 98 1.8-4.5 3939/2.1=52, 3.6/3924=42...(18) HD2 PRO 109 - QD1 LEU 418 far 0 76 0 - 5.6-45.3 Violated in 4 structures by 0.17 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 19 assignments used, quality = 0.85: HA VAL 104 + QD1 LEU 118 OK 85 99 93 93 2.0-7.5 3586/3.1=38...(13) HA VAL 104 - QD1 LEU 418 far 7 99 8 - 1.8-47.6 HA2 GLY 110 - QD1 LEU 118 far 2 63 3 - 4.2-7.5 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 6.4-15.9 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 6.7-49.0 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.0-9.0 HA2 GLY 110 - QD1 LEU 418 far 0 63 0 - 7.0-42.0 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.6-10.4 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 7.7-14.8 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 7.8-45.9 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 8.5-44.8 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.5-17.9 HA LYS 80 - QD1 LEU 118 far 0 100 0 - 8.6-28.3 HA LEU 62 - QD1 LEU 418 far 0 97 0 - 8.6-41.8 HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 8.7-40.4 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 8.9-21.8 HD3 PRO 112 - QD1 LEU 418 far 0 92 0 - 9.4-40.0 HA ARG 66 - QD1 LEU 118 far 0 98 0 - 9.4-25.9 HA LEU 84 - QD1 LEU 118 far 0 63 0 - 9.5-26.4 Violated in 6 structures by 0.43 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 14 assignments used, quality = 0.92: HA ALA 115 + QD1 LEU 118 OK 92 99 98 95 1.7-4.3 3937/2.1=53, 3888/2.1=33...(17) HA ALA 116 - QD1 LEU 118 far 14 83 18 - 4.3-6.4 HA GLN 105 - QD1 LEU 118 far 11 60 18 - 1.6-9.1 QA GLY 106 - QD1 LEU 118 far 10 99 10 - 3.9-6.9 QA GLY 127 - QD1 LEU 118 far 2 76 3 - 3.3-16.2 HA GLN 105 - QD1 LEU 418 far 2 60 3 - 3.9-44.5 QA GLY 106 - QD1 LEU 418 far 0 99 0 - 5.1-31.0 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 5.5-47.2 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 5.7-46.2 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 6.1-40.4 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 6.2-20.8 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.6-20.1 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 8.4-46.2 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 9.9-37.8 Violated in 2 structures by 0.10 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.88: HA VAL 119 + HG LEU 118 OK 88 100 98 90 3.1-5.5 4.8/888=48, ~1310=37...(7) HA VAL 119 - HG LEU 418 far 0 100 0 - 6.3-77.5 Violated in 15 structures by 0.35 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 12 assignments used, quality = 0.00: HB3 ARG 103 - HA VAL 119 poor 17 85 20 - 3.8-9.6 HG LEU 96 - HA VAL 119 far 9 76 13 - 4.2-13.1 HB3 ARG 103 - HA VAL 419 far 4 85 5 - 3.1-79.6 HB2 ARG 124 - HA VAL 419 far 3 100 3 - 5.0-69.6 HG LEU 96 - HA VAL 419 far 2 76 3 - 3.8-75.4 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 6.6-10.6 QB ALA 61 - HA VAL 119 far 0 100 0 - 7.3-15.5 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.9-11.5 HB3 PRO 109 - HA VAL 419 far 0 97 0 - 7.9-73.5 QB ALA 61 - HA VAL 419 far 0 100 0 - 8.0-44.2 HB3 PRO 112 - HA VAL 119 far 0 97 0 - 8.8-13.1 HB3 GLU 113 - HA VAL 419 far 0 81 0 - 9.5-73.8 Violated in 19 structures by 1.35 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.7-5.1 1879=97, 3.1/4006=83...(11) HG12 ILE 100 + HA VAL 119 OK 67 100 68 99 2.4-13.5 2.1/2730=72...(10) HB3 LEU 122 - HA VAL 419 far 2 99 3 - 5.7-75.2 HG12 ILE 100 - HA VAL 419 far 0 100 0 - 6.2-78.0 Violated in 4 structures by 0.03 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 5 out of 16 assignments used, quality = 0.94: QD1 LEU 122 + HA VAL 119 OK 57 63 98 93 1.7-4.6 4006=51, 2.1/4002=41...(10) QG2 ILE 100 + HA VAL 119 OK 49 100 58 85 1.7-10.5 1610/3.2=48, 3.0/2730=29...(10) QD1 ILE 100 + HA VAL 119 OK 45 89 75 68 2.0-11.6 2730=30, 3472/3948=17...(7) QD2 LEU 122 + HA VAL 119 OK 32 60 58 93 3.0-5.6 2.1/4006=58, 2.1/4002=41...(8) QQG VAL 104 + HA VAL 119 OK 24 71 78 45 1.8-8.1 3591/3947=17...(6) QD2 LEU 118 - HA VAL 119 poor 20 87 23 - 2.0-6.0 QQG VAL 104 - HA VAL 419 far 5 71 8 - 1.8-30.0 QG2 ILE 100 - HA VAL 419 far 2 100 3 - 3.6-47.1 QD2 LEU 118 - HA VAL 419 far 2 87 3 - 3.7-48.0 QD2 LEU 122 - HA VAL 419 far 2 60 3 - 4.5-46.8 QD1 LEU 122 - HA VAL 419 far 0 63 0 - 4.9-48.5 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 5.0-72.6 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 5.8-50.0 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 6.3-14.6 QG1 VAL 88 - HA VAL 119 far 0 97 0 - 7.7-18.7 QG1 VAL 88 - HA VAL 419 far 0 97 0 - 8.3-41.3 Violated in 2 structures by 0.04 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 96 + HA VAL 119 OK 79 99 80 100 3.7-10.4 3319/3958=89...(14) QD1 LEU 96 - HA VAL 419 far 12 99 13 - 3.3-44.8 Violated in 15 structures by 1.03 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + HA VAL 119 OK 89 99 90 100 3.8-10.6 1744/3958=95...(15) QD2 LEU 96 - HA VAL 419 far 15 99 15 - 4.3-44.9 Violated in 12 structures by 0.91 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + QG1 VAL 119 OK 87 100 88 100 1.7-7.9 1744=92, 2.1/3951=67...(18) QD2 LEU 96 - QG1 VAL 419 far 10 100 10 - 3.3-22.4 Violated in 11 structures by 0.83 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.65: QD2 LEU 62 + QG1 VAL 119 OK 65 100 78 85 3.2-13.1 166/163=57, 147/151=34...(7) QD2 LEU 62 - QG1 VAL 419 far 7 100 8 - 4.2-20.8 QD1 LEU 73 - QG1 VAL 119 far 0 100 0 - 9.5-20.0 Violated in 15 structures by 1.47 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + QG1 VAL 119 OK 87 99 88 100 1.8-7.6 3319=87, 2.1/3949=62...(16) QD1 LEU 96 - QG1 VAL 419 far 12 99 13 - 1.9-22.3 Violated in 7 structures by 0.69 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 2 out of 10 assignments used, quality = 0.74: HB2 LEU 122 + QG1 VAL 119 OK 55 99 60 92 3.7-6.3 1882/3958=36...(11) HG LEU 96 + QG1 VAL 119 OK 42 85 50 98 2.0-9.4 2.1/3951=71, 2.1/3949=69...(9) HG2 ARG 103 - QG1 VAL 119 far 10 78 13 - 2.5-8.5 HG LEU 96 - QG1 VAL 419 far 4 85 5 - 2.2-48.1 HB2 LEU 122 - QG1 VAL 419 far 2 99 3 - 4.8-44.3 HG2 ARG 103 - QG1 VAL 419 far 2 78 3 - 3.2-46.8 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 7.3-20.1 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 7.9-39.7 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.8-16.7 HB2 LYS 80 - QG1 VAL 119 far 0 87 0 - 9.0-24.5 Violated in 15 structures by 0.66 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.78: HG12 ILE 100 + QG1 VAL 119 OK 71 100 75 95 1.7-11.1 3468/3951=44...(13) HB3 LEU 122 + QG1 VAL 119 OK 24 99 25 96 4.2-6.3 1.8/3952=49...(9) HB3 LEU 122 - QG1 VAL 419 far 2 99 3 - 4.9-43.5 HG12 ILE 100 - QG1 VAL 419 far 0 100 0 - 6.0-50.3 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 6.9-19.6 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 7.9-16.5 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 8.8-20.8 QG ARG 74 - QG1 VAL 119 far 0 98 0 - 9.7-25.5 Violated in 8 structures by 0.32 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 3 out of 20 assignments used, quality = 0.79: HG LEU 122 + QG2 VAL 119 OK 55 87 68 93 2.5-6.4 4002/3.2=43, 3.0/3956=35...(10) HG LEU 118 + QG2 VAL 119 OK 41 87 60 79 2.7-6.0 3943/3.2=40, 4.6/3979=39...(4) HB VAL 104 + QG2 VAL 119 OK 22 95 53 44 3.7-9.2 3589/1754=42, ~3946=4 QB ARG 123 - QG2 VAL 119 poor 18 81 23 - 3.6-8.1 HB3 GLN 101 - QG2 VAL 419 far 7 100 8 - 3.4-47.1 HB VAL 104 - QG2 VAL 419 far 5 95 5 - 3.7-49.0 HB3 GLN 101 - QG2 VAL 119 far 2 100 3 - 4.5-11.7 HG LEU 118 - QG2 VAL 419 far 2 87 3 - 4.7-47.9 QB ARG 123 - QG2 VAL 419 far 2 81 3 - 3.6-29.5 HB2 LEU 93 - QG2 VAL 419 far 2 78 3 - 4.7-42.6 HG LEU 122 - QG2 VAL 419 far 0 87 0 - 5.3-46.2 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.1-13.3 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 7.0-15.6 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 7.0-13.0 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 7.3-48.6 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.4-11.6 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 7.9-17.5 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 8.9-42.5 HB3 PRO 126 - QG2 VAL 419 far 0 60 0 - 9.2-39.1 HB3 GLU 125 - QG2 VAL 419 far 0 89 0 - 10.0-43.6 Violated in 5 structures by 0.05 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.64: HB2 LEU 122 + QG2 VAL 119 OK 47 99 50 96 3.2-5.9 3952/2.1=45, 1882/3.2=45...(10) HG LEU 96 + QG2 VAL 119 OK 32 85 38 100 3.3-9.2 2.1/1753=77, 2.1/1754=77...(11) HG LEU 96 - QG2 VAL 419 far 8 85 10 - 3.0-48.0 HG2 ARG 103 - QG2 VAL 419 far 4 78 5 - 1.8-48.0 HG2 ARG 103 - QG2 VAL 119 far 4 78 5 - 3.3-9.7 HB2 LEU 122 - QG2 VAL 419 far 2 99 3 - 5.2-45.5 QB ARG 66 - QG2 VAL 119 far 0 99 0 - 8.2-19.3 Violated in 17 structures by 0.81 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.95: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.9-5.3 1491=84, 804/806=81...(7) QB TYR 52 + QG2 VAL 119 OK 52 100 53 100 4.7-8.9 2.1/250=92, 229/238=76...(6) QB TYR 52 - QG2 VAL 419 far 12 100 13 - 3.6-29.7 HB2 ASP 120 - QG2 VAL 419 far 7 89 8 - 3.0-48.6 Violated in 2 structures by 0.02 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 1.9-2.4 3.2=93, 3.0/3969=51...(14) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 5.8-46.6 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 10 assignments used, quality = 0.99: HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 1.8-4.2 3960/2.1=69, 3883=54...(17) HA ALA 115 + QG1 VAL 119 OK 49 81 85 72 2.5-5.8 3883=34, 584/3969=18...(8) HA ALA 116 - QG1 VAL 419 far 5 98 5 - 3.8-49.4 HA ALA 115 - QG1 VAL 419 far 4 81 5 - 4.2-47.7 HD2 PRO 98 - QG1 VAL 419 far 2 87 3 - 3.7-49.9 HA LEU 89 - QG1 VAL 419 far 0 83 0 - 6.1-42.6 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.5-17.7 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 6.5-16.1 HA LEU 65 - QG1 VAL 419 far 0 100 0 - 9.4-40.4 HA LEU 65 - QG1 VAL 119 far 0 100 0 - 9.9-19.7 Violated in 3 structures by 0.06 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.86: HA ALA 116 + HB VAL 119 OK 86 98 90 97 2.1-5.6 1759/2.1=45, 3959/2.1=44...(14) HA ALA 115 - HB VAL 119 far 10 81 13 - 4.1-8.2 HD2 PRO 98 - HB VAL 419 far 2 87 3 - 4.4-79.8 HA ALA 116 - HB VAL 419 far 0 98 0 - 5.8-79.0 HA ALA 115 - HB VAL 419 far 0 81 0 - 7.5-77.8 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 7.5-20.7 HA LEU 89 - HB VAL 419 far 0 83 0 - 9.5-70.9 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.6-19.8 Violated in 10 structures by 0.42 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.0-3.9 616=99, 3995/4006=80...(12) H LEU 122 - HA VAL 419 far 2 100 3 - 5.7-75.8 HE21 GLN 101 - HA VAL 119 far 2 60 3 - 5.1-15.6 HE21 GLN 101 - HA VAL 419 far 0 60 0 - 6.7-73.0 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 3 assignments used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.6-2.8 3.0=100 H VAL 119 - HA VAL 419 far 0 100 0 - 6.8-78.2 H GLN 91 - HA VAL 419 far 0 89 0 - 7.7-65.6 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 3 assignments used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 H ASP 120 - HA VAL 419 far 2 95 3 - 5.7-79.1 H ALA 55 - HA VAL 419 far 0 100 0 - 10.0-78.1 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 3 out of 8 assignments used, quality = 0.94: HZ PHE 92 + HB VAL 119 OK 87 99 88 100 2.6-13.8 174/2.1=95, 181/2.1=91...(14) QD PHE 92 + HB VAL 119 OK 37 83 45 100 5.3-13.9 151/2.1=71, ~163=64...(14) HE22 GLN 59 + HB VAL 119 OK 31 90 45 75 2.5-17.1 3892/3960=24...(8) HZ PHE 92 - HB VAL 419 far 7 99 8 - 2.8-77.3 QD PHE 92 - HB VAL 419 far 6 83 8 - 4.3-54.9 HE22 GLN 59 - HB VAL 419 far 5 90 5 - 4.5-80.8 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.5-10.7 HE22 GLN 107 - HB VAL 419 far 0 100 0 - 6.9-77.1 Violated in 3 structures by 0.65 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 3 assignments 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...(10) H VAL 119 - HB VAL 419 far 0 100 0 - 6.6-77.9 H GLN 91 - HB VAL 419 far 0 89 0 - 9.6-67.8 Violated in 10 structures by 0.06 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.2-3.5 805=67, 806/2.1=67...(11) H ASP 120 - HB VAL 419 far 0 95 0 - 6.0-77.8 H ALA 55 - HB VAL 119 far 0 100 0 - 7.8-16.9 H ALA 55 - HB VAL 419 far 0 100 0 - 8.0-80.4 Violated in 0 structures by 0.00 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.5-3.0 1312=96, 1309/2.1=56...(13) H VAL 119 - QG1 VAL 419 far 2 99 3 - 4.4-46.9 H GLN 91 - QG1 VAL 419 far 0 99 0 - 6.1-40.0 H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.3-17.3 H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.3-16.8 Violated in 5 structures by 0.03 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.4-4.0 807=94, 3968/2.1=74...(11) H ASP 120 - QG1 VAL 419 far 7 95 8 - 4.9-46.8 H ALA 55 - QG1 VAL 119 far 0 100 0 - 7.4-13.0 H ALA 55 - QG1 VAL 419 far 0 100 0 - 8.6-50.4 Violated in 11 structures by 0.04 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 11 assignments used, quality = 0.95: HZ PHE 92 + QG1 VAL 119 OK 83 92 90 100 1.7-12.0 174=92, 2.2/163=66...(17) QD PHE 92 + QG1 VAL 119 OK 72 97 75 99 2.9-12.3 2.2/163=66, 3.8/174=44...(17) HE22 GLN 107 - QG1 VAL 119 far 10 99 10 - 4.2-8.6 HE22 GLN 59 - QG1 VAL 119 far 7 99 8 - 1.8-14.4 QD PHE 92 - QG1 VAL 419 far 7 97 8 - 1.6-29.3 HZ PHE 92 - QG1 VAL 419 far 7 92 8 - 1.9-47.9 HE22 GLN 107 - QG1 VAL 419 far 2 99 3 - 3.8-46.3 H LEU 96 - QG1 VAL 419 far 2 63 3 - 2.2-44.8 H LEU 96 - QG1 VAL 119 far 2 63 3 - 5.0-12.0 HE22 GLN 59 - QG1 VAL 419 far 0 99 0 - 5.6-49.3 H PHE 50 - QG1 VAL 419 far 0 96 0 - 8.7-39.0 Violated in 3 structures by 0.62 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.89: QE PHE 92 + QG1 VAL 119 OK 89 99 90 100 1.6-11.1 163=99, 2.2/174=69...(20) QE PHE 92 - QG1 VAL 419 far 7 99 8 - 2.0-31.0 HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 8.1-42.3 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 9.1-17.5 Violated in 5 structures by 0.64 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.81: QE TYR 52 + QG2 VAL 119 OK 81 96 85 100 1.7-8.9 238=94, 2.2/250=77...(19) QE TYR 52 - QG2 VAL 419 far 14 96 15 - 3.2-32.8 Violated in 8 structures by 0.72 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.84: QE TYR 52 + QG1 VAL 119 OK 84 96 88 100 2.2-8.9 238/2.1=95, 240/3949=83...(14) QE TYR 52 - QG1 VAL 419 far 14 96 15 - 4.8-32.9 Violated in 5 structures by 0.55 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 11 assignments used, quality = 0.97: HZ PHE 92 + QG2 VAL 119 OK 80 92 88 100 1.5-11.1 181=89, 174/2.1=75...(17) QD PHE 92 + QG2 VAL 119 OK 68 97 70 100 3.7-11.2 151/2.1=65, 2.2/3977=58...(16) HE22 GLN 59 + QG2 VAL 119 OK 55 99 70 79 2.7-14.3 164/841=26, 866/2156=24...(9) HE22 GLN 59 - QG2 VAL 419 far 12 99 13 - 4.3-50.6 HZ PHE 92 - QG2 VAL 419 far 11 92 13 - 2.0-47.8 QD PHE 92 - QG2 VAL 419 far 7 97 8 - 2.9-29.1 H LEU 96 - QG2 VAL 419 far 5 63 8 - 4.0-44.6 H LEU 96 - QG2 VAL 119 far 0 63 0 - 5.5-11.9 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 5.6-47.5 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 5.6-9.0 H PHE 50 - QG2 VAL 419 far 0 96 0 - 10.0-38.9 Violated in 3 structures by 0.55 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.90: QE PHE 92 + QG2 VAL 119 OK 90 100 90 100 1.8-10.2 163/2.1=92, 2.2/181=85...(22) QE PHE 92 - QG2 VAL 419 far 15 100 15 - 1.7-30.8 HD2 HIS 51 - QG2 VAL 419 far 2 97 3 - 5.9-42.4 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 6.9-26.1 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 6.9-13.0 Violated in 3 structures by 0.59 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.0-5.3 616/3.2=85, 1328/2.1=82...(7) HE21 GLN 101 - QG2 VAL 119 far 8 60 13 - 4.4-11.8 HE21 GLN 101 - QG2 VAL 419 far 6 60 10 - 3.1-46.0 H LEU 122 - QG2 VAL 419 far 5 100 5 - 3.6-45.3 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 8.6-16.9 HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 9.2-45.5 Violated in 3 structures by 0.02 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.6-3.8 1312/2.1=83, 1309/2.1=79...(16) H VAL 119 - QG2 VAL 419 far 5 100 5 - 4.0-48.1 H GLN 91 - QG2 VAL 419 far 0 89 0 - 8.0-39.8 H GLN 91 - QG2 VAL 119 far 0 89 0 - 8.5-15.8 Violated in 8 structures by 0.03 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.6-3.8 806=95, 3968/2.1=72...(13) H ASP 120 - QG2 VAL 419 far 5 95 5 - 3.4-48.1 H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.7-12.5 H ALA 55 - QG2 VAL 419 far 0 100 0 - 7.3-50.4 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 11 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.7-2.9 2.5=100 H LEU 122 - QA GLY 406 far 4 70 5 - 4.1-54.6 H LEU 122 - QA GLY 421 far 2 100 3 - 4.1-58.5 H LEU 122 - QA GLY 106 far 2 70 3 - 5.0-12.4 HE21 GLN 59 - QA GLY 421 far 1 57 3 - 5.5-54.2 HE21 GLN 101 - QA GLY 406 far 1 39 3 - 4.4-55.8 HE21 GLN 59 - QA GLY 406 far 1 33 3 - 4.5-59.2 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 5.8-18.2 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 6.5-13.4 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 7.4-50.0 HE21 GLN 101 - QA GLY 121 far 0 65 0 - 8.9-18.5 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 12 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100 H GLY 121 - QA GLY 421 far 2 99 3 - 4.6-57.8 H VAL 104 - QA GLY 406 far 2 69 3 - 3.2-60.6 H GLY 121 - QA GLY 406 far 2 69 3 - 4.0-55.2 H VAL 104 - QA GLY 106 far 0 69 0 - 5.3-6.3 H ALA 115 - QA GLY 421 far 0 71 0 - 5.4-50.6 H VAL 104 - QA GLY 421 far 0 99 0 - 5.6-54.5 H VAL 104 - QA GLY 121 far 0 99 0 - 6.0-12.6 H GLY 121 - QA GLY 106 far 0 69 0 - 6.9-13.6 H ALA 115 - QA GLY 406 far 0 43 0 - 7.4-56.9 H ALA 115 - QA GLY 106 far 0 43 0 - 8.2-12.5 H ALA 115 - QA GLY 121 far 0 71 0 - 9.2-10.7 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 5 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.7-2.9 2.9=100 H LEU 122 - HA LEU 422 far 2 100 3 - 4.8-77.3 HE21 GLN 101 - HA LEU 122 far 0 65 0 - 7.7-19.4 HE21 GLN 59 - HA LEU 422 far 0 57 0 - 9.0-72.3 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.1-17.5 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 3 assignments used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.3-3.6 3.6=98, 603/2.9=58...(8) H ARG 123 - HA LEU 422 far 2 98 3 - 2.4-78.2 H GLY 94 - HA LEU 422 far 0 83 0 - 6.0-63.0 Violated in 1 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.1-3.6 1326=86, 1327/1.8=81...(22) H LEU 122 - HB2 LEU 422 far 0 97 0 - 5.3-78.8 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 8 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 2.6-3.7 4.0=99 H LEU 122 - HB3 LEU 422 far 2 100 3 - 4.9-78.9 HE21 GLN 101 - HB3 LEU 122 far 2 85 3 - 5.4-18.0 H ALA 95 - HB3 LEU 422 far 2 68 3 - 4.7-65.5 HE21 GLN 59 - HB3 LEU 122 far 0 78 0 - 7.3-15.7 H GLY 57 - HB3 LEU 422 far 0 73 0 - 8.5-74.1 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 8.8-69.3 HE21 GLN 59 - HB3 LEU 422 far 0 78 0 - 9.5-73.8 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.0-3.4 1324=99, 3995/2.1=77...(18) H LEU 122 - HG LEU 422 far 5 100 5 - 5.0-78.9 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 5.6-17.2 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 7.6-71.2 HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.7-15.7 HE21 GLN 59 - HG LEU 422 far 0 57 0 - 8.2-75.5 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.9-4.7 593/1324=72, 3992/2.1=72...(14) H LEU 118 - HG LEU 122 far 5 100 5 - 5.0-8.4 H ARG 123 - HG LEU 422 far 0 60 0 - 5.9-78.8 H LEU 118 - HG LEU 422 far 0 100 0 - 6.6-76.6 Violated in 3 structures by 0.08 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 5 assignments used, quality = 0.00: H GLY 128 - HG LEU 122 far 2 99 3 - 6.0-16.0 H GLN 91 - HG LEU 422 far 0 90 0 - 6.5-63.6 H ALA 115 - HG LEU 122 far 0 95 0 - 8.6-12.6 H GLY 128 - HG LEU 422 far 0 99 0 - 8.9-69.9 H ALA 115 - HG LEU 422 far 0 95 0 - 9.5-71.7 Violated in 20 structures by 5.19 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.1-4.2 1324/2.1=91, 3995/2.1=79...(19) HE21 GLN 101 - QD2 LEU 122 far 10 65 15 - 2.9-14.8 H LEU 122 - QD2 LEU 422 far 5 100 5 - 4.5-49.6 H PHE 47 - QD2 LEU 386 far 0 78 0 - 6.8-47.0 HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 7.3-42.1 H PHE 47 - QD2 LEU 86 far 0 78 0 - 7.3-12.1 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.8-11.3 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 8.2-45.6 HE21 GLN 64 - QD2 LEU 422 far 0 100 0 - 9.4-41.1 Violated in 12 structures by 0.08 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 9 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.0-4.6 3989/2.1=72, 5.0=60...(17) H GLN 82 - QD2 LEU 86 far 11 65 18 - 4.3-9.1 H ARG 123 - QD2 LEU 422 far 3 60 5 - 4.5-49.5 H LEU 118 - QD2 LEU 122 far 0 100 0 - 5.9-8.8 H LEU 118 - QD2 LEU 422 far 0 100 0 - 6.9-46.6 H ALA 43 - QD2 LEU 86 far 0 48 0 - 7.2-16.6 H GLN 82 - QD2 LEU 386 far 0 65 0 - 7.9-41.9 H GLU 114 - QD2 LEU 86 far 0 77 0 - 9.2-30.3 H ALA 43 - QD2 LEU 386 far 0 48 0 - 9.9-43.9 Violated in 2 structures by 0.03 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.88: H ARG 103 + QD1 LEU 122 OK 73 99 83 89 3.2-8.9 3560/4007=47...(14) H ILE 100 + QD1 LEU 122 OK 55 100 73 76 3.5-12.4 3.0/4005=49...(14) H ILE 100 - QD1 LEU 422 far 15 100 15 - 4.4-48.5 H ARG 103 - QD1 LEU 422 far 7 99 8 - 2.9-48.5 QE PHE 47 - QD1 LEU 422 far 0 99 0 - 7.2-21.4 HZ2 TRP 72 - QD1 LEU 422 far 0 100 0 - 9.6-32.2 Violated in 6 structures by 0.78 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 1.9-3.8 1324/2.1=74...(19) H LEU 122 - QD1 LEU 422 far 5 97 5 - 3.2-47.4 HE21 GLN 64 - QD1 LEU 422 far 0 100 0 - 9.7-42.8 Violated in 12 structures by 0.09 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: H GLY 128 - QD1 LEU 122 far 2 99 3 - 5.4-15.1 H GLN 91 - QD1 LEU 422 far 2 90 3 - 4.1-37.4 H GLY 128 - QD1 LEU 422 far 0 99 0 - 6.2-39.8 H ALA 115 - QD1 LEU 122 far 0 95 0 - 6.8-10.1 H ALA 115 - QD1 LEU 422 far 0 95 0 - 8.7-44.2 Violated in 20 structures by 3.74 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 - 5.8-11.1 H LEU 68 - QD2 LEU 86 far 0 60 0 - 7.8-11.9 Violated in 20 structures by 4.00 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 4 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 422 far 2 100 3 - 4.1-75.2 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 4.7-14.1 HB3 LEU 122 - HB2 LEU 422 far 0 99 0 - 5.1-78.2 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 7 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 14 81 38 47 2.2-11.5 ~4007=11, 4012/3.1=10...(11) HG2 ARG 103 - HB3 LEU 422 far 6 81 8 - 1.9-79.2 HB2 LEU 122 - HB3 LEU 422 far 0 99 0 - 5.1-78.2 HG LEU 96 - HB3 LEU 422 far 0 83 0 - 5.7-71.7 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.5-15.4 HG2 GLN 91 - HB3 LEU 422 far 0 90 0 - 9.6-61.5 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 13 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.6-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 23 65 53 67 2.2-10.7 4011/3.1=16, ~4007=14...(15) HB VAL 104 - HB3 LEU 122 far 6 78 8 - 3.3-10.9 HB3 ARG 103 - HB3 LEU 422 far 5 65 8 - 1.6-77.3 HB3 GLU 125 - HB3 LEU 122 far 5 99 5 - 3.7-10.9 HG LEU 118 - HB3 LEU 122 far 2 98 3 - 2.6-9.0 HG LEU 122 - HB3 LEU 422 far 2 98 3 - 2.7-78.3 HB2 LEU 93 - HB3 LEU 422 far 2 95 3 - 4.0-65.3 HB VAL 104 - HB3 LEU 422 far 2 78 3 - 4.5-73.0 HB3 GLU 125 - HB3 LEU 422 far 0 99 0 - 6.1-77.8 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 6.7-17.1 HB3 GLN 101 - HB3 LEU 422 far 0 99 0 - 6.7-70.7 HG LEU 118 - HB3 LEU 422 far 0 98 0 - 8.6-73.8 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 4 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.2-2.7 3.0=100 HB3 LEU 122 - HA LEU 422 far 0 99 0 - 5.2-77.7 HG12 ILE 100 - HA LEU 422 far 0 100 0 - 6.3-72.7 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.2-16.1 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 2 assignments used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 100 2.1-4.8 4006/2.1=87, 616/1324=69...(12) HA VAL 119 - HG LEU 422 far 2 100 3 - 5.4-76.9 Violated in 5 structures by 0.08 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 14 assignments used, quality = 0.76: QA GLY 121 + HG LEU 122 OK 76 78 98 100 4.1-5.5 2.5/1324=94, 4.4/563=61...(18) QA GLY 106 - HG LEU 122 far 5 100 5 - 4.3-12.2 QA GLY 127 - HG LEU 122 far 5 95 5 - 5.6-13.9 QA GLY 121 - HG LEU 422 far 4 78 5 - 3.0-58.0 QA GLY 106 - HG LEU 422 far 2 100 3 - 5.9-55.7 HA ALA 115 - HG LEU 122 far 2 87 3 - 5.9-10.7 HA GLN 105 - HG LEU 122 far 0 85 0 - 6.5-14.2 HA GLN 91 - HG LEU 422 far 0 92 0 - 7.0-63.9 HA LEU 89 - HG LEU 422 far 0 85 0 - 7.5-66.8 HA ALA 115 - HG LEU 422 far 0 87 0 - 8.0-73.6 HA PRO 112 - HG LEU 122 far 0 71 0 - 8.3-14.7 QA GLY 127 - HG LEU 422 far 0 95 0 - 8.4-54.0 HA PRO 112 - HG LEU 422 far 0 71 0 - 9.0-69.3 HA GLN 105 - HG LEU 422 far 0 85 0 - 9.0-71.9 Violated in 18 structures by 0.51 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 6 assignments used, quality = 0.31: HA LEU 118 + HG LEU 122 OK 31 100 35 90 3.1-8.4 3.0/4017=68, 4.8/4002=47...(4) HA LEU 118 - HG LEU 422 far 2 100 3 - 5.8-78.8 HA ARG 103 - HG LEU 422 far 2 96 3 - 4.2-78.1 HA ARG 103 - HG LEU 122 far 2 96 3 - 5.4-10.6 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 6.1-76.7 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 7.3-17.6 Violated in 18 structures by 1.56 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 2 out of 11 assignments used, quality = 0.74: HA ILE 100 + QD1 LEU 122 OK 60 96 80 78 1.7-10.1 3551/4007=27...(15) QA GLY 121 + QD1 LEU 122 OK 35 78 45 100 4.2-5.7 2.5/3995=74, ~1324=45...(14) HA ILE 100 - QD1 LEU 422 far 7 96 8 - 2.2-48.9 QA GLY 121 - QD1 LEU 422 far 6 78 8 - 1.9-30.1 HA PHE 92 - QD1 LEU 422 far 2 99 3 - 5.2-41.1 HA GLN 91 - QD1 LEU 422 far 2 60 3 - 4.0-37.7 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.7-10.2 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 6.5-44.4 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 6.7-11.4 HA PRO 112 - QD1 LEU 422 far 0 85 0 - 8.5-42.2 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 8.7-12.9 Violated in 8 structures by 0.30 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.91: HA VAL 119 + QD1 LEU 122 OK 91 100 98 94 1.7-4.6 4002/2.1=48, 616/3995=41...(11) HA VAL 119 - QD1 LEU 422 far 2 100 3 - 4.9-48.5 Violated in 2 structures by 0.06 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.84: QD ARG 103 + QD1 LEU 122 OK 84 100 88 96 1.9-7.2 4008/2.1=58, 3546=24...(25) HD3 PRO 97 - QD1 LEU 122 poor 20 100 20 - 5.3-12.9 QD ARG 103 - QD1 LEU 422 far 10 100 10 - 3.0-32.5 HD3 PRO 97 - QD1 LEU 422 far 7 100 8 - 4.4-45.9 QD ARG 124 - QD1 LEU 122 far 7 87 8 - 2.9-9.8 QD ARG 124 - QD1 LEU 422 far 2 87 3 - 5.3-26.0 HB2 PHE 50 - QD1 LEU 422 far 0 83 0 - 8.2-37.5 Violated in 9 structures by 1.04 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 2 out of 17 assignments used, quality = 0.85: QD ARG 103 + QD2 LEU 122 OK 79 100 88 91 1.8-8.7 4007/2.1=58, 3546=23...(19) HA LEU 73 + QD2 LEU 86 OK 27 72 55 67 3.9-6.8 2650/2.1=58, 238/8187=15...(4) QD ARG 103 - QD2 LEU 422 far 10 100 10 - 3.6-32.8 QD ARG 124 - QD2 LEU 122 far 7 71 10 - 1.9-8.9 QD ARG 124 - QD2 LEU 422 far 2 71 3 - 4.5-28.0 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 5.5-12.1 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.5-14.4 QD ARG 46 - QD2 LEU 386 far 0 75 0 - 5.6-32.3 HB2 PHE 47 - QD2 LEU 386 far 0 44 0 - 6.0-48.4 HD3 PRO 97 - QD2 LEU 422 far 0 97 0 - 6.1-44.3 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 7.2-12.2 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 7.2-16.4 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 8.0-12.4 HD2 ARG 108 - QD2 LEU 86 far 0 48 0 - 8.1-30.7 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 8.5-13.8 QD ARG 124 - QD2 LEU 386 far 0 48 0 - 9.2-17.4 HD2 ARG 108 - QD2 LEU 386 far 0 48 0 - 9.8-40.3 Violated in 13 structures by 0.59 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 10 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.3 3.1=100 HG12 ILE 100 - QD2 LEU 122 poor 7 100 28 25 2.5-11.4 4013/2.1=12, 3.9/425=4...(6) ?HB3 LEU 73 - QD2 LEU 86 far 5 34 15 - 3.8-7.4 HG12 ILE 100 - QD2 LEU 422 far 5 100 5 - 3.2-46.1 HB3 LEU 122 - QD2 LEU 422 far 2 99 3 - 2.9-49.1 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 5.6-10.7 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 5.7-10.7 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.6-18.9 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 7.7-27.2 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 9.8-12.9 Violated in 1 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 26 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 34 83 60 68 1.8-8.1 3.4/4008=19, 4015/2.1=12...(17) HB3 ARG 103 - QD2 LEU 422 far 4 83 5 - 1.7-48.7 HB VAL 104 - QD2 LEU 122 far 3 60 5 - 3.6-11.4 HG LEU 122 - QD2 LEU 422 far 2 100 3 - 3.9-49.4 HG LEU 118 - QD2 LEU 122 far 2 100 3 - 4.0-8.8 HB3 GLN 101 - QD2 LEU 122 far 2 93 3 - 4.2-14.1 HB2 LEU 93 - QD2 LEU 422 far 0 99 0 - 4.2-38.6 HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 4.3-8.6 HB VAL 104 - QD2 LEU 422 far 0 60 0 - 5.2-45.0 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 5.3-11.1 HB3 GLU 125 - QD2 LEU 422 far 0 100 0 - 5.5-48.0 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 5.6-10.7 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 6.1-43.2 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.3-30.2 QB ARG 46 - QD2 LEU 386 far 0 71 0 - 6.4-31.2 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 6.8-40.9 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 6.9-29.9 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 7.4-11.3 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 7.4-11.5 HG LEU 118 - QD2 LEU 422 far 0 100 0 - 7.7-45.6 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 7.9-12.1 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 8.2-41.6 HB3 PRO 112 - QD2 LEU 122 far 0 63 0 - 9.6-15.2 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 9.8-17.9 HG LEU 122 - QD2 LEU 386 far 0 78 0 - 9.9-32.5 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 15 assignments used, quality = 0.96: HB2 LEU 122 + QD2 LEU 122 OK 94 96 100 99 2.2-3.2 3.1=75, 4014/2.1=64...(14) HG2 ARG 103 + QD2 LEU 122 OK 33 65 68 74 1.9-9.2 2.5/4008=28, ~4007=18...(16) HG2 ARG 103 - QD2 LEU 422 far 5 65 8 - 2.3-50.2 HB2 LEU 122 - QD2 LEU 422 far 2 96 3 - 4.0-49.4 HG LEU 96 - QD2 LEU 422 far 2 93 3 - 4.1-44.0 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 4.4-40.3 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 4.8-10.7 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.4-9.6 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.4-13.1 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.4-10.5 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 7.7-12.7 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 8.3-26.7 HG2 GLN 91 - QD2 LEU 422 far 0 78 0 - 8.9-35.5 HB3 PRO 109 - QD2 LEU 422 far 0 68 0 - 8.9-42.3 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 9.1-29.8 Violated in 14 structures by 0.16 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-3.1 3.1=88, 1.8/4014=78...(18) HG12 ILE 100 + QD1 LEU 122 OK 21 99 53 41 1.8-9.8 3.9/4005=17, 3945/4006=9...(7) HB3 LEU 122 - QD1 LEU 422 far 3 100 3 - 2.5-46.9 HG12 ILE 100 - QD1 LEU 422 far 2 99 3 - 1.7-47.8 HB2 LEU 96 - QD1 LEU 422 far 2 71 3 - 3.7-44.6 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.2-12.1 Violated in 1 structures by 0.01 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 9 assignments used, quality = 0.82: HB2 LEU 122 + QD1 LEU 122 OK 82 85 100 97 2.0-2.3 3.1=58, 1.8/4013=43...(17) HG LEU 96 - QD1 LEU 422 far 2 99 3 - 2.1-45.6 HB2 LEU 122 - QD1 LEU 422 far 2 85 3 - 4.0-47.6 HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.4-10.8 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 5.9-19.6 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 6.3-11.1 HG2 GLN 91 - QD1 LEU 422 far 0 60 0 - 6.6-37.2 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 6.8-11.2 HB3 PRO 109 - QD1 LEU 422 far 0 85 0 - 7.9-44.0 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 15 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 24 65 60 60 1.8-6.7 3.4/4007=17, 4011/2.1=12...(16) HG LEU 118 - QD1 LEU 122 far 12 98 13 - 3.0-7.0 HB VAL 104 - QD1 LEU 122 lone 5 78 48 14 2.4-9.6 456=5, 728/726=4, 3.0/452=3 HB3 ARG 103 - QD1 LEU 422 far 3 65 5 - 2.4-50.3 HB2 LEU 93 - QD1 LEU 422 far 2 95 3 - 1.9-40.3 HB VAL 104 - QD1 LEU 422 far 2 78 3 - 3.5-46.7 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 4.0-44.8 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.3-9.3 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 4.6-48.3 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.5-12.4 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 5.6-45.7 HG LEU 118 - QD1 LEU 422 far 0 98 0 - 5.7-47.3 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 8.3-15.4 HB2 LEU 65 - QD1 LEU 422 far 0 100 0 - 9.6-39.9 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 poor 20 99 20 - 4.0-13.8 HB3 LEU 122 - HG LEU 422 far 3 100 3 - 2.7-78.3 HG12 ILE 100 - HG LEU 422 far 2 99 3 - 4.4-76.1 HB2 LEU 96 - HG LEU 422 far 0 71 0 - 6.3-72.2 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 6.4-16.5 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 118 - HG LEU 122 poor 15 76 30 66 2.0-8.4 3.0/4004=56, 540=13...(4) HB3 LEU 118 - HG LEU 422 far 0 76 0 - 6.6-77.0 QB ALA 102 - HG LEU 422 far 0 100 0 - 6.8-47.9 QB ALA 102 - HG LEU 122 far 0 100 0 - 7.0-12.7 QB ALA 55 - HG LEU 122 far 0 97 0 - 7.8-17.2 QB ALA 55 - HG LEU 422 far 0 97 0 - 8.4-48.2 Violated in 20 structures by 1.69 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 17 100 18 - 2.2-9.4 QD1 ILE 100 - HG LEU 122 lone 8 97 48 17 2.4-11.5 2730/4002=11, ~4013=3...(5) QQG VAL 104 - HG LEU 422 far 2 100 3 - 3.7-28.6 QD2 LEU 122 - HG LEU 422 far 0 100 0 - 3.9-49.4 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 4.6-48.3 QD1 ILE 100 - HG LEU 422 far 0 97 0 - 4.8-48.4 QD2 LEU 86 - HG LEU 422 far 0 81 0 - 9.9-32.5 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 8 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.1-3.1 3.1=100 QQG VAL 104 - HB3 LEU 122 poor 10 98 33 32 2.7-8.6 3585/4.0=19, 570/1.8=5...(7) QD1 ILE 100 - HB3 LEU 122 poor 9 89 28 38 3.5-11.9 2730/1879=18, 2732/423=5...(10) QQG VAL 104 - HB3 LEU 422 far 5 98 5 - 3.0-27.3 QD2 LEU 122 - HB3 LEU 422 far 2 100 3 - 2.9-49.1 QD1 LEU 122 - HB3 LEU 422 far 2 99 3 - 2.5-46.9 QD1 ILE 100 - HB3 LEU 422 far 2 89 3 - 3.9-46.9 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 3 out of 10 assignments used, quality = 1.00: QD2 LEU 122 + HA ARG 123 OK 99 99 100 100 2.1-5.4 3992/2.9=66, 3079/3.6=64...(16) QD1 LEU 122 + HA ARG 123 OK 96 99 98 99 2.2-5.7 ~3992=42, ~3989=41...(17) QD1 ILE 100 + HA ARG 123 OK 49 100 53 93 3.1-12.6 3484=63, 2729/1235=59...(8) QD1 LEU 122 - HA ARG 423 far 10 99 10 - 2.4-46.7 QD2 LEU 122 - HA ARG 423 far 10 99 10 - 4.2-48.9 QG2 ILE 100 - HA ARG 123 far 9 71 13 - 4.9-12.6 QQG VAL 104 - HA ARG 423 far 2 100 3 - 5.3-27.1 QD1 ILE 100 - HA ARG 423 far 2 100 3 - 4.9-46.7 QQG VAL 104 - HA ARG 123 far 2 100 3 - 5.7-12.3 QG2 ILE 100 - HA ARG 423 far 2 71 3 - 4.8-43.8 Violated in 2 structures by 0.04 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 123 - QD ARG 423 far 3 100 3 - 3.7-61.3 HG3 ARG 103 - QD ARG 123 far 2 98 3 - 4.2-13.9 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 5.9-61.7 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 8.6-17.8 HB2 LEU 62 - QD ARG 423 far 0 100 0 - 9.1-52.9 HG3 PRO 109 - QD ARG 423 far 0 100 0 - 9.3-52.6 HG3 PRO 109 - QD ARG 123 far 0 100 0 - 9.8-16.0 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 11 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QD ARG 423 far 2 100 3 - 4.2-60.7 HG2 ARG 103 - QD ARG 123 far 2 99 3 - 2.6-12.5 HB2 LEU 122 - QD ARG 123 far 2 78 3 - 4.0-7.1 HB3 ARG 124 - QD ARG 423 far 2 65 3 - 3.2-55.0 HB3 ARG 124 - QD ARG 123 far 2 65 3 - 4.1-7.5 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 4.7-59.6 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.8-13.3 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 5.0-62.1 HB ILE 100 - QD ARG 423 far 0 97 0 - 6.1-57.0 HG2 GLN 91 - QD ARG 423 far 0 96 0 - 9.1-46.6 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 17 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.5 2.2=100 HB3 PRO 98 - QD ARG 423 far 9 90 10 - 3.4-58.5 QB ARG 123 - QD ARG 423 far 2 100 3 - 4.3-42.1 HB2 ARG 103 - QD ARG 123 far 2 76 3 - 4.2-12.1 HB3 PRO 126 - QD ARG 423 far 0 98 0 - 4.8-53.0 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 5.6-13.1 HB3 GLN 101 - QD ARG 423 far 0 78 0 - 5.9-54.7 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 6.2-60.0 HB VAL 104 - QD ARG 423 far 0 99 0 - 6.5-56.6 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 6.8-56.2 HB VAL 104 - QD ARG 123 far 0 99 0 - 7.0-14.8 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 7.1-19.3 HB2 PRO 109 - QD ARG 423 far 0 87 0 - 8.0-55.0 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 8.1-20.5 HG LEU 93 - QD ARG 423 far 0 73 0 - 8.2-52.2 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 9.4-18.0 HB2 PRO 109 - QD ARG 123 far 0 87 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.65: QG2 VAL 119 + QD ARG 123 OK 65 99 70 93 1.9-8.1 1756=63, 1761/4027=40...(7) QG2 VAL 119 - QD ARG 423 far 7 99 8 - 4.1-31.1 Violated in 16 structures by 1.68 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 8 assignments used, quality = 0.98: QD2 LEU 122 + QD ARG 123 OK 73 100 85 86 3.1-6.8 4039/2.2=45...(9) QD1 LEU 122 + QD ARG 123 OK 71 100 85 84 3.4-6.2 ~4039=38, 5.0/612=35...(10) QD1 ILE 100 + QD ARG 123 OK 67 97 70 99 1.9-12.9 2729=97, 3485/4040=36...(10) QD2 LEU 122 - QD ARG 423 far 12 100 13 - 3.3-33.1 QQG VAL 104 - QD ARG 123 far 12 100 13 - 5.0-11.5 QD1 LEU 122 - QD ARG 423 far 10 100 10 - 2.7-32.9 QD1 ILE 100 - QD ARG 423 far 5 97 5 - 2.9-33.0 QQG VAL 104 - QD ARG 423 far 2 100 3 - 5.4-15.2 Violated in 3 structures by 0.12 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.82: HA ASP 120 + QD ARG 123 OK 82 98 88 96 1.8-7.1 4031/2.2=49, 4032/2.5=47...(6) HA ASP 120 - QD ARG 423 far 7 98 8 - 2.7-61.0 HA GLU 125 - QD ARG 123 far 4 89 5 - 4.0-10.2 HA GLU 125 - QD ARG 423 far 0 89 0 - 6.5-55.8 Violated in 8 structures by 0.57 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 1 out of 9 assignments used, quality = 0.54: HB VAL 119 + QD ARG 123 OK 54 99 60 90 2.9-10.6 2.1/4025=80, 4.4/4042=31...(4) QG GLU 54 - QD ARG 123 far 15 100 15 - 3.7-17.4 HG2 PRO 97 - QD ARG 123 poor 15 81 40 45 2.8-16.0 8117/2729=27...(3) HG2 PRO 58 - QD ARG 123 poor 12 100 23 53 4.3-16.1 1755/4025=29...(3) QG GLU 54 - QD ARG 423 far 5 100 5 - 1.9-39.9 HG2 PRO 58 - QD ARG 423 far 5 100 5 - 4.0-58.0 HG2 PRO 97 - QD ARG 423 far 4 81 5 - 4.0-57.8 HB VAL 119 - QD ARG 423 far 2 99 3 - 2.6-57.4 HG3 GLU 114 - QD ARG 423 far 0 99 0 - 9.7-52.4 Violated in 17 structures by 1.98 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.5 2.2=100 QD ARG 123 - QB ARG 423 far 7 100 8 - 4.3-42.1 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.89: HA ASP 120 + QB ARG 123 OK 89 100 90 99 2.5-5.6 4027/2.2=74, 4035/2.5=63...(5) HA GLU 125 - QB ARG 123 poor 12 60 20 - 4.6-7.9 HA ASP 120 - QB ARG 423 far 10 100 10 - 4.2-59.1 HA GLU 125 - QB ARG 423 far 2 60 3 - 4.5-58.2 Violated in 9 structures by 0.56 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.92: HA ASP 120 + HG3 ARG 123 OK 92 100 93 99 2.1-8.0 4027/2.5=81, 4035/1.8=76...(5) HA ASP 120 - HG3 ARG 423 far 5 100 5 - 5.2-80.6 HA ASP 120 - HG3 ARG 403 far 5 98 5 - 2.5-81.1 HA GLU 125 - HG3 ARG 103 far 4 72 5 - 5.2-22.1 HA ASP 120 - HG3 ARG 103 far 2 98 3 - 5.1-13.2 HA GLU 125 - HG3 ARG 423 far 0 76 0 - 6.2-75.6 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.9-10.7 HA GLU 125 - HG3 ARG 403 far 0 72 0 - 9.4-75.1 Violated in 13 structures by 0.67 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 12 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.5 1232=100, 4034/1.8=75...(14) HA LEU 122 - HG3 ARG 423 far 7 87 8 - 3.2-77.4 HA ARG 123 - HG3 ARG 403 far 5 98 5 - 4.7-78.5 HA ARG 123 - HG3 ARG 103 far 2 98 3 - 5.0-16.2 HA LEU 122 - HG3 ARG 123 far 2 87 3 - 5.0-7.1 HA LEU 122 - HG3 ARG 403 far 2 83 3 - 3.1-77.1 HA LEU 122 - HG3 ARG 103 far 2 83 3 - 4.8-14.4 HA ARG 123 - HG3 ARG 423 far 0 100 0 - 5.2-78.7 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 5.7-11.3 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 7.0-13.8 HA GLN 107 - HG3 ARG 403 far 0 98 0 - 8.6-77.8 HA ARG 108 - HG3 ARG 403 far 0 91 0 - 9.9-72.5 Violated in 1 structures by 0.01 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 15 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.3-3.7 1231=93, 1232/1.8=76...(14) HA LEU 122 - HG2 ARG 103 poor 16 80 20 - 4.3-13.2 HA ARG 123 - HG2 ARG 403 far 5 96 5 - 3.4-79.0 HA ARG 123 - HG2 ARG 103 far 5 96 5 - 3.9-14.9 HA LEU 122 - HG2 ARG 423 far 4 87 5 - 2.6-77.2 HA LEU 122 - HG2 ARG 123 far 2 87 3 - 4.8-7.1 HA LEU 122 - HG2 ARG 403 far 2 80 3 - 3.6-77.6 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 5.8-12.0 HA ARG 123 - HG2 ARG 423 far 0 100 0 - 6.2-78.5 HB2 SER 111 - HG LEU 86 far 0 71 0 - 7.2-39.7 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.0-13.9 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 8.4-13.8 HB2 SER 111 - HG LEU 386 far 0 71 0 - 8.6-69.5 HA GLN 107 - HG2 ARG 403 far 0 97 0 - 9.1-78.5 HA ARG 108 - HG2 ARG 403 far 0 89 0 - 9.3-73.2 Violated in 6 structures by 0.05 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 8 assignments used, quality = 0.94: HA ASP 120 + HG2 ARG 123 OK 94 100 95 99 2.0-7.3 4032/1.8=76, 4027/2.5=74...(6) HA ASP 120 - HG2 ARG 423 far 5 100 5 - 4.5-79.9 HA ASP 120 - HG2 ARG 403 far 5 96 5 - 2.5-81.7 HA ASP 120 - HG2 ARG 103 far 2 96 3 - 3.8-12.6 HA GLU 125 - HG2 ARG 123 far 2 60 3 - 5.6-10.5 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 6.5-20.6 HA GLU 125 - HG2 ARG 423 far 0 60 0 - 7.5-75.3 HA GLU 125 - HG2 ARG 403 far 0 54 0 - 8.1-75.6 Violated in 5 structures by 0.27 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 8 out of 20 assignments used, quality = 0.99: QD2 LEU 122 + HG3 ARG 123 OK 58 99 78 76 2.3-6.6 4039/2.5=36...(8) QD1 LEU 122 + HG3 ARG 103 OK 54 97 63 90 1.8-8.3 4007/2.5=44, ~4008=21...(18) QD2 LEU 122 + HG3 ARG 103 OK 51 96 63 85 2.2-10.0 4008/2.5=38, ~4007=26...(16) QD1 ILE 100 + HG3 ARG 123 OK 46 100 63 75 1.8-13.4 2729/2.5=47...(6) QD1 LEU 122 + HG3 ARG 123 OK 43 99 63 70 3.4-6.5 5.0/4043=23, ~4039=20...(9) QQG VAL 104 + HG3 ARG 103 OK 27 98 38 74 3.0-6.2 4.9/3544=25, ~3561=16...(10) QG2 ILE 100 + HG3 ARG 103 OK 25 67 45 84 1.8-8.0 3.2/3549=34, ~3548=21...(21) QD1 ILE 100 + HG3 ARG 103 OK 22 97 35 64 3.2-7.8 2732/3549=29...(14) QD2 LEU 122 - HG3 ARG 423 far 7 99 8 - 3.7-50.0 QQG VAL 104 - HG3 ARG 403 far 7 98 8 - 2.4-29.7 QD1 LEU 122 - HG3 ARG 403 far 7 97 8 - 2.4-49.6 QD2 LEU 122 - HG3 ARG 403 far 7 96 8 - 2.0-49.9 QG2 ILE 100 - HG3 ARG 123 far 7 71 10 - 3.4-12.4 QD1 LEU 122 - HG3 ARG 423 far 5 99 5 - 2.0-49.2 QD1 ILE 100 - HG3 ARG 423 far 5 100 5 - 3.9-49.3 QD1 ILE 100 - HG3 ARG 403 far 5 97 5 - 3.4-49.6 QG2 ILE 100 - HG3 ARG 403 far 3 67 5 - 3.0-46.7 QG2 ILE 100 - HG3 ARG 423 far 2 71 3 - 4.6-46.3 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.4-12.9 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 6.0-29.3 Violated in 2 structures by 0.08 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 20 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 7 74 10 - 3.2-12.6 HB ILE 100 - HG3 ARG 103 far 5 93 5 - 3.0-8.6 HB2 LEU 122 - HG3 ARG 123 far 4 78 5 - 3.5-7.4 HG2 ARG 103 - HG3 ARG 123 far 2 99 3 - 2.0-13.0 HG2 ARG 103 - HG3 ARG 423 far 2 99 3 - 3.8-82.0 HB ILE 100 - HG3 ARG 403 far 2 93 3 - 1.8-76.5 HB2 LEU 122 - HG3 ARG 403 far 2 74 3 - 3.5-79.6 HB3 ARG 124 - HG3 ARG 423 far 2 65 3 - 3.8-74.7 HB2 LEU 122 - HG3 ARG 423 far 0 78 0 - 4.0-79.8 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 4.0-14.5 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 4.4-80.8 HG2 ARG 103 - HG3 ARG 403 far 0 96 0 - 4.5-82.5 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 4.8-14.2 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 5.1-20.4 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 5.4-81.1 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 5.6-7.9 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 7.6-76.2 HB3 ARG 124 - HG3 ARG 403 far 0 61 0 - 7.9-74.5 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 6 out of 21 assignments used, quality = 0.99: QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 60 97 75 83 1.8-7.3 4007/2.5=38, ~4008=18...(17) QD2 LEU 122 + HG2 ARG 123 OK 58 100 78 74 1.9-6.5 4039/2.5=25...(10) QD2 LEU 122 + HG2 ARG 103 OK 55 97 73 78 1.9-9.2 4008/2.5=34, ~4007=22...(15) QD1 LEU 122 + HG2 ARG 123 OK 41 100 63 66 2.4-6.1 5.0/4044=19, ~4039=17...(10) QD1 ILE 100 + HG2 ARG 123 OK 39 97 55 73 1.9-14.4 2729/2.5=40, 631=24...(7) QQG VAL 104 - HG2 ARG 103 poor 19 96 20 - 3.4-6.1 QD1 ILE 100 - HG2 ARG 103 poor 15 91 28 59 2.0-7.0 4.2/3548=22, 631=10...(14) QD1 LEU 122 - HG2 ARG 403 far 7 97 8 - 2.2-50.2 QD2 LEU 122 - HG2 ARG 403 far 7 97 8 - 2.3-50.2 QD1 LEU 122 - HG2 ARG 423 far 5 100 5 - 2.0-48.6 QQG VAL 104 - HG2 ARG 403 far 5 96 5 - 2.0-30.2 QD1 ILE 100 - HG2 ARG 403 far 5 91 5 - 3.9-50.1 QD2 LEU 122 - HG2 ARG 423 far 2 100 3 - 2.5-49.8 QD1 ILE 100 - HG2 ARG 423 far 2 97 3 - 3.0-48.7 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 4.6-12.3 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.0-12.3 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 6.4-28.8 QQG VAL 104 - HG LEU 86 far 0 90 0 - 8.7-18.0 QD1 LEU 122 - HG LEU 386 far 0 90 0 - 8.9-33.5 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 12 assignments used, quality = 0.79: QD2 LEU 122 + QB ARG 123 OK 70 85 88 94 2.7-5.6 3079/4.0=36, 3992/3.4=30...(21) QD1 ILE 100 + QB ARG 123 OK 31 99 40 77 2.9-13.3 2729/2.2=52, 3484/2.5=29...(7) QD1 LEU 122 - QB ARG 123 far 9 87 10 - 1.8-5.9 QD1 LEU 122 - QB ARG 423 far 7 87 8 - 1.8-31.4 QD2 LEU 122 - QB ARG 423 far 4 85 5 - 3.6-33.4 QD1 ILE 100 - QB ARG 423 far 2 99 3 - 4.6-31.5 QG2 ILE 100 - QB ARG 423 far 2 95 3 - 4.4-28.9 QG2 ILE 100 - QB ARG 123 far 2 95 3 - 4.6-12.8 QQG VAL 104 - QB ARG 123 far 0 92 0 - 5.6-11.1 QD2 LEU 118 - QB ARG 423 far 0 63 0 - 6.3-29.6 QQG VAL 104 - QB ARG 423 far 0 92 0 - 6.3-13.9 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 6.5-10.1 Violated in 16 structures by 0.41 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.61: QE TYR 52 + QD ARG 123 OK 61 99 63 98 2.4-13.6 238/4025=86...(5) QE TYR 52 - QD ARG 423 far 7 99 8 - 3.6-39.6 Violated in 15 structures by 2.68 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.2-4.5 4044/2.5=81, 4043/2.5=80...(13) H ARG 123 - QD ARG 423 far 6 76 8 - 4.7-59.3 H LEU 118 - QD ARG 423 far 2 99 3 - 5.4-58.3 H LEU 118 - QD ARG 123 far 0 99 0 - 7.2-12.1 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 4 assignments used, quality = 0.87: H ASP 120 + QD ARG 123 OK 87 100 88 100 3.6-9.0 3.0/4027=94, 806/4025=85...(7) H ALA 55 - QD ARG 123 far 12 97 13 - 5.7-19.7 H ASP 120 - QD ARG 423 far 10 100 10 - 4.3-59.3 H ALA 55 - QD ARG 423 far 7 97 8 - 5.3-58.1 Violated in 10 structures by 0.67 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.9-4.2 4044/1.8=78, 4048/2.5=74...(12) H ARG 123 - HG3 ARG 423 far 5 92 5 - 4.7-79.5 H ARG 123 - HG3 ARG 403 far 2 88 3 - 5.4-79.2 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.3-12.9 H ARG 123 - HG3 ARG 103 far 0 88 0 - 6.4-14.9 H LEU 118 - HG3 ARG 423 far 0 93 0 - 6.4-77.5 H LEU 118 - HG3 ARG 403 far 0 89 0 - 7.1-78.3 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.5-13.4 Violated in 3 structures by 0.01 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 9 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.8-4.3 4043/1.8=73, 4048/2.5=72...(13) H ARG 123 - HG2 ARG 103 far 4 86 5 - 5.0-13.4 H ARG 123 - HG2 ARG 423 far 2 92 3 - 4.8-79.3 H ARG 123 - HG2 ARG 403 far 2 86 3 - 4.9-79.7 H LEU 118 - HG2 ARG 403 far 0 87 0 - 6.8-78.9 H LEU 118 - HG2 ARG 103 far 0 87 0 - 7.0-12.6 H LEU 118 - HG2 ARG 423 far 0 93 0 - 7.5-76.9 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.9-12.2 H GLU 114 - HG2 ARG 103 far 0 92 0 - 10.0-18.1 Violated in 2 structures by 0.02 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 2.9=100 H ARG 123 - HA ARG 423 far 2 100 3 - 4.5-79.5 H GLY 94 - HA ARG 423 far 0 65 0 - 5.3-64.4 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 4 assignments used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.2-3.6 3.6=100 H ARG 124 - HA ARG 423 far 5 97 5 - 4.1-79.3 H ARG 108 - HA ARG 123 far 0 100 0 - 9.5-16.7 H ARG 108 - HA ARG 423 far 0 100 0 - 9.5-70.8 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 6 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-3.0 3.4=100 H ARG 123 - QB ARG 423 far 5 99 5 - 4.0-60.9 H LEU 118 - QB ARG 423 far 0 76 0 - 6.2-56.4 H LEU 118 - QB ARG 123 far 0 76 0 - 8.2-10.4 H ALA 61 - QB ARG 423 far 0 81 0 - 8.9-53.0 H ALA 61 - QB ARG 123 far 0 81 0 - 9.3-16.7 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 5 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-3.0 3.1=100 HD3 PRO 97 - HB3 ARG 124 far 2 98 3 - 4.2-17.5 QD ARG 103 - HB3 ARG 124 far 2 89 3 - 3.2-17.2 QD ARG 103 - HB3 ARG 424 far 0 89 0 - 7.6-54.6 QD ARG 124 - HB3 ARG 424 far 0 99 0 - 8.7-58.0 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 7 assignments used, quality = 0.94: HB2 ARG 124 + QD ARG 124 OK 94 99 100 94 2.0-2.8 3.1=74, 1.8/4052=62...(5) HB3 ARG 103 - QD ARG 124 far 2 71 3 - 2.7-16.1 HG LEU 96 - QD ARG 124 far 0 89 0 - 6.9-19.0 HG LEU 96 - QD ARG 424 far 0 89 0 - 7.9-47.2 HB3 ARG 103 - QD ARG 424 far 0 71 0 - 8.1-52.2 HB2 ARG 124 - QD ARG 424 far 0 99 0 - 8.4-58.7 HB3 PRO 109 - QD ARG 424 far 0 100 0 - 9.1-47.4 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 7 assignments used, quality = 0.98: HB3 ARG 124 + QD ARG 124 OK 98 100 100 98 2.0-3.0 3.1=83, 1.8/4051=70...(6) HB ILE 100 - QD ARG 124 far 0 92 0 - 4.6-16.3 HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.0-8.4 HG2 ARG 123 - QD ARG 424 far 0 78 0 - 5.9-53.4 HB ILE 100 - QD ARG 424 far 0 92 0 - 7.7-48.6 QB ARG 48 - QD ARG 424 far 0 89 0 - 8.4-19.6 HB3 ARG 124 - QD ARG 424 far 0 100 0 - 8.7-58.0 Violated in 1 structures by 0.02 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 5 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 ARG 108 - QD ARG 124 far 0 63 0 - 7.8-21.5 QB GLN 91 - QD ARG 424 far 0 100 0 - 8.0-24.1 QG ARG 124 - QD ARG 424 far 0 100 0 - 8.2-42.6 HB3 ARG 108 - QD ARG 424 far 0 63 0 - 8.6-44.4 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HB ILE 100 - QG ARG 124 far 2 92 3 - 4.3-14.7 HG2 ARG 123 - QG ARG 124 far 2 78 3 - 3.6-7.7 HG2 ARG 123 - QG ARG 424 far 0 78 0 - 6.7-55.5 QB ARG 48 - QG ARG 424 far 0 89 0 - 7.0-21.3 HB ILE 100 - QG ARG 424 far 0 92 0 - 7.7-50.8 HB3 ARG 124 - QG ARG 424 far 0 100 0 - 7.8-60.1 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 7 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 2 71 3 - 2.2-15.7 HB3 ARG 103 - QG ARG 424 far 0 71 0 - 6.9-54.3 HB2 ARG 124 - QG ARG 424 far 0 99 0 - 7.4-60.9 HG LEU 96 - QG ARG 424 far 0 89 0 - 7.7-49.3 HG LEU 96 - QG ARG 124 far 0 89 0 - 8.1-18.2 HB3 PRO 109 - QG ARG 424 far 0 100 0 - 9.6-47.5 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 7 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 3.0=100 H ARG 124 - HA ARG 424 far 2 96 3 - 4.0-78.5 H GLY 121 - HA ARG 124 far 0 73 0 - 5.6-9.2 H GLY 121 - HA ARG 424 far 0 73 0 - 6.5-74.0 H ARG 108 - HA ARG 424 far 0 65 0 - 7.7-67.0 H VAL 104 - HA ARG 124 far 0 73 0 - 8.5-16.6 H VAL 104 - HA ARG 424 far 0 73 0 - 9.3-70.5 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 8 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 2 45 5 - 3.8-15.2 H ARG 108 - HB2 ARG 424 far 2 83 3 - 5.5-65.4 H ARG 124 - HB3 ARG 403 far 1 45 3 - 4.1-75.4 H ARG 124 - HB2 ARG 424 far 0 100 0 - 6.5-76.8 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.6-12.9 H ARG 108 - HB3 ARG 403 far 0 32 0 - 8.7-75.7 H ARG 108 - HB2 ARG 124 far 0 83 0 - 9.8-20.3 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 4 assignments used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.1-3.8 4.0=100 H ARG 108 - HB3 ARG 424 far 0 83 0 - 6.0-66.6 H ARG 124 - HB3 ARG 424 far 0 100 0 - 6.1-78.1 H ARG 108 - HB3 ARG 124 far 0 83 0 - 9.6-19.1 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 4 assignments used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 1.9-5.8 2.1/4062=92, 4064/1.8=81...(36) QD2 LEU 96 - HB2 GLN 401 far 7 72 10 - 2.3-50.5 QD2 LEU 96 - HB2 GLU 425 far 0 92 0 - 8.0-40.4 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 8.4-14.9 Violated in 1 structures by 0.04 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 1.7-4.2 3331/3.0=80, 3513/1.8=77...(37) QD1 LEU 96 - HB2 GLN 401 far 6 83 8 - 3.8-51.3 QD1 LEU 96 - HB2 GLU 425 far 0 100 0 - 8.6-40.3 Violated in 1 structures by 0.02 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 24 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 60 64 100 93 2.2-3.0 3.0=51, ~437=24...(17) QB GLN 105 - HB3 GLN 101 far 1 36 3 - 3.7-9.0 QB GLN 105 - HB3 GLU 425 far 0 60 0 - 4.8-51.8 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 QG PRO 126 - HB3 GLU 425 far 0 100 0 - 5.3-60.3 QB GLN 105 - HB3 GLN 401 far 0 36 0 - 5.6-60.6 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 5.6-8.3 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 5.7-18.5 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 5.8-80.1 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 6.3-56.2 QG PRO 38 - HB3 GLN 101 far 0 53 0 - 6.4-32.1 HB2 GLN 101 - HB3 GLN 401 far 0 68 0 - 6.4-80.9 HG3 GLN 101 - HB3 GLN 401 far 0 64 0 - 6.6-81.5 QG PRO 126 - HB3 GLN 101 far 0 72 0 - 6.8-21.1 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 7.1-15.5 HB2 GLN 101 - HB3 GLU 425 far 0 98 0 - 7.6-68.9 HB2 GLU 125 - HB3 GLU 425 far 0 99 0 - 7.7-82.5 HB3 PRO 38 - HB3 GLN 101 far 0 63 0 - 7.9-34.7 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 8.2-58.4 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 8.4-13.8 HG3 GLN 101 - HB3 GLU 425 far 0 95 0 - 9.1-71.4 HB2 GLU 125 - HB3 GLN 401 far 0 70 0 - 9.8-69.0 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 4 assignments used, quality = 0.61: QD2 LEU 96 + HB3 GLN 101 OK 61 61 100 100 2.3-5.7 2.1/4065=91, 4060/1.8=83...(33) QD2 LEU 96 - HB3 GLN 401 far 6 61 10 - 2.8-50.7 QD2 LEU 96 - HB3 GLU 425 far 2 92 3 - 6.8-40.8 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.7-14.4 Violated in 6 structures by 0.08 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 2.7-4.5 4062/1.8=80, 3331/3.0=79...(35) QD1 LEU 96 - HB3 GLN 401 far 5 65 8 - 4.3-50.7 QD1 LEU 96 - HB3 GLU 425 far 0 96 0 - 7.9-40.7 Violated in 1 structures by 0.01 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 5 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 401 far 2 61 3 - 5.2-81.9 HA GLU 125 - HB3 GLU 425 far 0 99 0 - 7.1-80.8 HA GLU 125 - HB3 GLN 401 far 0 71 0 - 9.4-67.3 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 9.6-13.0 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 18 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 9 69 13 - 3.2-10.2 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 4.9-16.4 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.9-10.7 HB3 GLU 113 - HG3 GLU 76 far 0 64 0 - 5.4-42.9 HB2 LEU 93 - QG GLU 425 far 0 99 0 - 6.9-45.6 HB3 GLU 81 - HG3 GLU 76 far 0 83 0 - 7.2-16.2 HB3 ARG 103 - QG GLU 425 far 0 81 0 - 7.4-56.2 HG LEU 118 - QG GLU 125 far 0 100 0 - 7.8-16.4 HG LEU 122 - QG GLU 425 far 0 100 0 - 8.1-57.2 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.2-14.8 HB VAL 104 - QG GLU 425 far 0 63 0 - 8.4-52.4 HB3 GLU 125 - QG GLU 425 far 0 100 0 - 8.5-62.6 QB ARG 46 - QG GLU 425 far 0 95 0 - 8.8-22.0 HB3 PRO 112 - HG3 GLU 76 far 0 43 0 - 8.9-42.0 HB3 GLN 101 - QG GLU 425 far 0 95 0 - 9.2-50.5 HB2 LEU 65 - QG GLU 425 far 0 98 0 - 9.3-45.6 HB3 PRO 112 - QG GLU 125 far 0 60 0 - 9.9-22.1 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 14 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QG PRO 126 - QG GLU 125 poor 10 100 25 38 3.1-5.6 ~4082=10, ~4083=10...(8) QB PRO 75 - HG3 GLU 76 far 1 56 3 - 3.6-6.9 QB GLN 105 - QG GLU 425 far 0 60 0 - 4.3-34.8 QG PRO 126 - QG GLU 425 far 0 100 0 - 5.0-43.8 QB GLU 99 - QG GLU 125 far 0 83 0 - 5.1-15.8 QB GLN 105 - QG GLU 125 far 0 60 0 - 5.4-17.9 QB GLU 99 - QG GLU 425 far 0 83 0 - 6.5-40.7 HB2 GLN 101 - QG GLU 425 far 0 98 0 - 8.3-50.0 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 8.4-25.3 HB2 GLU 125 - QG GLU 425 far 0 99 0 - 9.0-63.4 HG3 GLN 101 - QG GLU 425 far 0 95 0 - 9.8-52.2 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 9.8-22.6 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 9.9-21.0 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 16 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 401 far 2 50 5 - 2.8-79.4 HB2 PRO 126 - HB3 GLU 425 far 0 99 0 - 4.9-78.1 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.0-8.5 HB VAL 88 - HB3 GLN 101 far 0 58 0 - 6.3-16.6 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.6-7.8 QB GLN 107 - HB3 GLU 425 far 0 99 0 - 7.2-52.9 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 7.4-13.2 HG2 PRO 97 - HB3 GLU 425 far 0 78 0 - 7.5-73.1 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 7.7-17.7 QB GLN 107 - HB3 GLN 401 far 0 70 0 - 7.9-55.2 HB2 PRO 126 - HB3 GLN 101 far 0 71 0 - 7.9-25.1 QG GLU 125 - HB3 GLU 425 far 0 100 0 - 8.5-62.6 HB2 LEU 87 - HB3 GLN 101 far 0 51 0 - 8.9-18.6 QG GLU 125 - HB3 GLN 401 far 0 72 0 - 9.2-50.5 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 9.5-17.9 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 16 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 401 far 1 59 3 - 3.4-78.8 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.3-8.5 HB2 PRO 126 - HB2 GLU 425 far 0 99 0 - 5.0-79.0 HB VAL 88 - HB2 GLN 101 far 0 69 0 - 5.1-17.3 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.3 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 6.9-17.8 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 7.1-12.6 QB GLN 107 - HB2 GLN 401 far 0 82 0 - 7.8-54.7 HG2 PRO 97 - HB2 GLU 425 far 0 78 0 - 7.9-72.7 QB GLN 107 - HB2 GLU 425 far 0 99 0 - 8.2-52.4 QG GLU 125 - HB2 GLN 401 far 0 84 0 - 8.3-50.0 HB2 LEU 87 - HB2 GLN 101 far 0 62 0 - 8.8-18.3 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 8.8-18.8 QG GLU 125 - HB2 GLU 425 far 0 100 0 - 9.0-63.4 HB2 PRO 126 - HB2 GLN 101 far 0 83 0 - 9.5-26.2 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 3 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.2-3.4 3.8=100 H GLU 125 - HB3 GLU 425 far 2 100 3 - 4.7-80.5 H GLU 125 - HB3 GLN 401 far 0 72 0 - 8.6-66.9 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.4-4.1 3.8=100 H GLU 125 - HB2 GLU 425 far 2 96 3 - 5.9-81.4 H GLU 125 - HB2 GLN 401 far 0 77 0 - 8.2-66.3 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 11 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.1-3.6 4.0=90, 4074/1.8=75...(17) H GLN 59 - HB3 GLN 401 far 3 58 5 - 5.1-79.6 H GLY 127 - HB3 GLU 125 lone 3 89 35 8 3.8-8.2 4074/1.8=8 H GLN 101 - HB3 GLN 401 far 1 46 3 - 4.6-80.7 H GLU 53 - HB3 GLN 401 far 0 44 0 - 5.9-79.8 H GLN 59 - HB3 GLN 101 far 0 58 0 - 8.0-15.7 H GLY 127 - HB3 GLU 425 far 0 89 0 - 8.1-77.3 H GLN 101 - HB3 GLU 425 far 0 73 0 - 8.8-71.4 H GLU 53 - HB3 GLU 125 far 0 71 0 - 9.1-21.2 H GLN 59 - HB3 GLU 125 far 0 89 0 - 9.1-21.4 H GLU 53 - HB3 GLU 425 far 0 71 0 - 9.2-68.5 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 11 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.2-3.6 4.0=71, 4073/1.8=61...(18) H GLY 127 - HB2 GLU 125 lone 5 89 48 13 2.2-7.1 3.6/1059=9, 4073/1.8=4 H GLN 59 - HB2 GLN 401 far 2 69 3 - 4.2-79.1 H GLN 101 - HB2 GLN 401 far 0 55 0 - 5.7-80.1 H GLU 53 - HB2 GLN 401 far 0 53 0 - 5.8-81.3 H GLN 59 - HB2 GLU 125 far 0 89 0 - 8.0-23.1 H GLY 127 - HB2 GLU 425 far 0 89 0 - 8.3-78.2 H GLU 53 - HB2 GLN 101 far 0 53 0 - 8.8-13.6 H GLU 53 - HB2 GLU 425 far 0 71 0 - 9.5-68.2 H GLN 59 - HB2 GLN 101 far 0 69 0 - 9.8-15.8 H GLN 101 - HB2 GLU 425 far 0 73 0 - 9.9-70.9 Violated in 1 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 9 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.7 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA PRO 109 - HB2 PRO 409 far 4 84 5 - 2.0-76.2 HA VAL 77 - HB2 PRO 109 far 0 78 0 - 7.4-44.8 HA PRO 109 - HB3 PRO 126 far 0 89 0 - 7.7-23.8 HA3 GLY 57 - HB2 PRO 109 far 0 74 0 - 8.1-21.7 HA PRO 126 - HB2 PRO 109 far 0 95 0 - 9.0-20.4 HA3 GLY 57 - HB3 PRO 126 far 0 78 0 - 9.4-28.3 HA SER 79 - HB2 PRO 109 far 0 98 0 - 9.7-39.5 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 24 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-4.0 3.0=100 QA GLY 128 - HB3 PRO 126 far 11 73 15 - 3.8-7.9 HA2 GLY 110 - HB2 PRO 109 far 10 97 10 - 3.6-6.2 HA VAL 104 - HB2 PRO 109 far 6 84 8 - 4.0-9.5 HA2 GLY 110 - HB2 PRO 409 far 2 97 3 - 3.6-72.0 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 5.6-20.5 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 5.8-22.8 HA GLU 113 - HB2 PRO 409 far 0 86 0 - 6.0-75.5 HD3 PRO 58 - HB2 PRO 109 far 0 98 0 - 6.5-21.3 HA VAL 104 - HB2 PRO 409 far 0 84 0 - 6.6-78.6 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.3-8.9 HD3 PRO 98 - HB3 PRO 426 far 0 81 0 - 7.5-68.9 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.7-8.7 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 8.3-27.5 HA3 GLY 94 - HB3 PRO 426 far 0 68 0 - 8.4-58.9 HD3 PRO 112 - HB2 PRO 409 far 0 95 0 - 9.0-69.7 HA GLU 81 - HB2 PRO 109 far 0 80 0 - 9.1-33.2 HD3 PRO 58 - HB2 PRO 409 far 0 98 0 - 9.2-80.2 HD2 PRO 97 - HB3 PRO 426 far 0 100 0 - 9.3-65.5 HA ARG 66 - HB2 PRO 109 far 0 89 0 - 9.4-32.3 HA GLU 81 - HB2 PRO 409 far 0 80 0 - 9.7-69.0 HD2 PRO 126 - HB2 PRO 109 far 0 95 0 - 9.7-21.3 HD2 PRO 97 - HB2 PRO 109 far 0 97 0 - 9.8-18.5 HD3 PRO 58 - HB3 PRO 126 far 0 100 0 - 9.9-26.5 Violated in 17 structures by 0.35 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-4.0 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 7.7-19.9 HA VAL 88 - HB2 PRO 109 far 0 90 0 - 8.2-28.3 HA2 GLY 94 - HB3 PRO 426 far 0 63 0 - 8.7-57.6 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 8.8-72.5 HD3 PRO 126 - HB3 PRO 426 far 0 100 0 - 9.1-81.7 Violated in 9 structures by 0.03 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 126 - HD3 PRO 426 far 0 100 0 - 8.8-81.7 HA PRO 109 - HD3 PRO 126 far 0 71 0 - 9.7-23.2 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 2 out of 10 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 OK 26 38 88 76 5.1-6.4 ~1558=37, ~1562=33...(4) HA3 GLY 57 - HD3 PRO 398 far 6 85 8 - 2.9-83.9 HA PRO 126 - HD3 PRO 398 far 0 95 0 - 6.6-68.8 HA GLU 41 - HD2 PRO 340 far 0 38 0 - 7.2-72.2 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 7.3-16.6 HA PRO 126 - HD2 PRO 426 far 0 100 0 - 8.1-82.2 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 8.1-24.8 HA PRO 109 - HD2 PRO 126 far 0 71 0 - 9.0-23.5 HA3 GLY 57 - HD2 PRO 126 far 0 93 0 - 9.3-24.5 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA PRO 109 - QG PRO 126 far 0 89 0 - 6.6-22.6 HA PHE 47 - QG PRO 426 far 0 90 0 - 8.7-37.9 HA3 GLY 57 - QG PRO 126 far 0 78 0 - 9.2-23.9 HA PRO 126 - QG PRO 426 far 0 99 0 - 9.4-63.5 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 125 + HD3 PRO 126 OK 89 100 100 89 2.0-2.9 4083/1.8=65, 3.8=48...(7) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 5.1-12.5 HA GLU 125 - HD3 PRO 426 far 0 100 0 - 8.3-82.7 HA ASP 120 - HD3 PRO 426 far 0 60 0 - 8.9-73.4 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 9 assignments used, quality = 0.91: HA GLU 125 + HD2 PRO 126 OK 91 100 100 92 1.9-3.0 4082/1.8=69, 3.8=51...(7) HA ASP 120 - HD3 PRO 398 far 1 52 3 - 2.9-78.7 HA ASP 120 - HD3 PRO 98 far 0 52 0 - 4.7-21.3 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 5.1-80.2 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 5.4-12.9 HA GLU 125 - HD2 PRO 426 far 0 100 0 - 6.6-84.1 HA GLU 125 - HD3 PRO 398 far 0 94 0 - 7.2-72.0 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 8.9-15.3 HA ASP 120 - HD2 PRO 426 far 0 60 0 - 9.5-74.8 Violated in 1 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: H GLN 105 - HB3 PRO 126 far 0 99 0 - 5.9-23.1 H GLN 105 - HB2 PRO 109 far 0 96 0 - 6.6-11.8 H GLU 60 - HB2 PRO 109 far 0 95 0 - 8.7-26.8 H GLN 105 - HB2 PRO 409 far 0 96 0 - 8.9-77.1 Violated in 20 structures by 4.36 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 11 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 11 71 15 - 1.9-9.4 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 4.4-7.8 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 5.6-81.3 QG GLN 105 - HG3 GLN 401 far 0 71 0 - 5.8-61.0 HG2 GLN 101 - HG3 GLN 401 far 0 100 0 - 6.8-82.5 HG3 GLU 60 - HG3 GLN 401 far 0 81 0 - 7.0-82.1 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 7.1-13.3 HB2 PRO 98 - HG3 GLN 401 far 0 73 0 - 7.3-80.9 HG2 GLU 85 - HG3 GLN 101 far 0 92 0 - 8.1-19.1 HG3 GLU 60 - HG3 GLN 101 far 0 81 0 - 9.9-18.0 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 2 assignments used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-4.2 3.9=91, 434/1.8=78...(35) HA GLN 101 - HG3 GLN 401 far 2 100 3 - 4.7-82.2 Violated in 4 structures by 0.07 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 7 assignments used, quality = 0.83: HB2 LEU 96 + HG3 GLN 101 OK 76 87 88 100 1.6-6.1 3337/1.8=63, 3.1/4092=61...(41) HG12 ILE 100 + HG3 GLN 101 OK 29 92 33 97 3.5-7.7 3493/4105=44...(18) HG12 ILE 100 - HG3 GLN 401 far 5 92 5 - 4.8-81.5 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 6.0-72.6 HB2 LEU 96 - HG3 GLN 401 far 0 87 0 - 6.5-81.2 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 6.8-16.0 QB ALA 63 - HG3 GLN 401 far 0 95 0 - 9.1-48.4 Violated in 10 structures by 0.32 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.71: QB ALA 102 + HG3 GLN 101 OK 71 76 95 99 3.1-5.6 2.9/4104=61, 4097/1.8=46...(14) QB ALA 102 - HG3 GLN 401 far 4 76 5 - 1.4-49.4 HB3 LEU 118 - HG3 GLN 401 far 0 100 0 - 7.0-74.1 QB ALA 42 - HG3 GLN 101 far 0 68 0 - 8.0-25.0 HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 9.1-17.7 Violated in 12 structures by 0.29 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 1.9-5.0 3503/1.8=73...(42) QD1 LEU 96 - HG3 GLN 401 far 0 93 0 - 6.0-50.7 Violated in 5 structures by 0.07 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 4 out of 15 assignments used, quality = 0.92: QG2 ILE 100 + HG3 GLN 101 OK 54 99 55 99 3.2-7.1 1609/4092=48...(25) QQG VAL 104 + HG3 GLN 101 OK 50 83 63 97 2.8-6.2 3596/1.8=64...(17) HB3 LEU 96 + HG3 GLN 101 OK 47 63 75 100 2.3-6.1 3.1/4092=52, 1.8/4090=49...(42) QD1 ILE 100 + HG3 GLN 101 OK 36 96 40 95 2.7-8.1 3489/4105=35...(25) QG2 ILE 100 - HG3 GLN 401 far 15 99 15 - 2.1-50.8 QD1 ILE 100 - HG3 GLN 401 far 10 96 10 - 4.2-49.3 QQG VAL 104 - HG3 GLN 401 far 2 83 3 - 2.9-35.3 QD1 LEU 122 - HG3 GLN 401 far 2 76 3 - 2.8-46.4 QD1 LEU 122 - HG3 GLN 101 far 2 76 3 - 4.6-13.2 QD2 LEU 122 - HG3 GLN 101 far 2 73 3 - 3.6-15.0 QD2 LEU 122 - HG3 GLN 401 far 2 73 3 - 5.2-44.8 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 6.8-12.9 QD2 LEU 118 - HG3 GLN 401 far 0 76 0 - 7.3-45.6 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.4-12.9 HB3 LEU 96 - HG3 GLN 401 far 0 63 0 - 7.6-79.6 Violated in 5 structures by 0.08 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 3 out of 9 assignments used, quality = 1.00: HA PRO 98 + HG3 GLN 101 OK 99 100 100 99 2.0-5.4 4095/1.8=58...(11) HA ALA 102 + HG3 GLN 101 OK 51 71 73 99 3.3-6.3 2.1/4091=71, 3.0/4104=59...(13) HA GLU 99 + HG3 GLN 101 OK 27 99 33 85 5.1-8.3 2032/4.7=42...(11) HA ALA 102 - HG3 GLN 401 far 2 71 3 - 4.0-80.9 HA ARG 103 - HG3 GLN 401 far 2 71 3 - 5.6-77.2 HA PRO 98 - HG3 GLN 401 far 0 100 0 - 6.7-82.6 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.8-9.0 HA GLU 99 - HG3 GLN 401 far 0 99 0 - 7.0-78.1 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 9.6-15.8 Violated in 2 structures by 0.03 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 2 out of 17 assignments used, quality = 0.84: HA PRO 98 + HG2 GLN 101 OK 72 100 75 97 2.8-6.0 3438/4109=43...(11) HA ALA 102 + QG GLN 105 OK 41 43 98 98 1.8-4.6 1587/2.1=54, 513/1215=42...(10) HA ALA 102 - HG2 GLN 101 poor 14 71 20 - 3.6-6.7 HA ARG 103 - QG GLN 105 poor 11 43 25 - 2.4-6.9 HA ARG 103 - QG GLN 405 far 3 43 8 - 1.8-55.6 HA PRO 98 - QG GLN 105 far 0 70 0 - 5.3-9.7 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 5.3-8.8 HA ARG 103 - HG2 GLN 401 far 0 71 0 - 5.5-76.3 HA ALA 102 - HG2 GLN 401 far 0 71 0 - 5.7-80.0 HA ALA 102 - QG GLN 405 far 0 43 0 - 5.9-58.9 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 6.9-9.0 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.3-10.3 HA GLU 99 - HG2 GLN 401 far 0 99 0 - 7.5-77.2 HA PRO 98 - HG2 GLN 401 far 0 100 0 - 8.0-81.7 HD2 PRO 112 - QG GLN 105 far 0 45 0 - 8.6-17.3 HA GLU 99 - QG GLN 405 far 0 69 0 - 8.7-56.2 HA PRO 98 - QG GLN 405 far 0 70 0 - 9.1-60.3 Violated in 3 structures by 0.06 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 2 out of 16 assignments used, quality = 0.80: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.5-4.6 3.1/3503=44, 4090/1.8=41...(38) HG12 ILE 100 + HG2 GLN 101 OK 32 99 35 92 2.8-6.9 3493/4109=37...(16) HG12 ILE 100 - HG2 GLN 401 far 5 99 5 - 3.8-80.7 HB2 LEU 96 - QG GLN 105 far 2 43 5 - 4.8-10.9 HB3 LEU 122 - QG GLN 405 far 2 71 3 - 4.9-51.3 HB2 LEU 96 - QG GLN 405 far 0 43 0 - 5.9-61.7 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 6.6-59.2 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 7.0-14.1 HB2 LEU 96 - HG2 GLN 401 far 0 71 0 - 7.2-82.3 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 7.2-71.7 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 7.3-11.0 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 7.5-16.7 QB ALA 63 - QG GLN 405 far 0 52 0 - 7.5-33.0 QG ARG 66 - QG GLN 405 far 0 48 0 - 9.0-40.3 QG ARG 74 - QG GLN 105 far 0 57 0 - 9.5-27.9 Violated in 9 structures by 0.10 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 2 out of 11 assignments used, quality = 0.62: QB ALA 102 + HG2 GLN 101 OK 39 76 53 98 3.1-6.0 4091/1.8=61, ~4104=33...(14) QB ALA 102 + QG GLN 105 OK 38 46 85 96 1.9-5.6 ~1587=49, 2.1/1588=46...(10) QB ALA 102 - HG2 GLN 401 far 2 76 3 - 3.1-48.7 QB ALA 102 - QG GLN 405 far 1 46 3 - 5.1-31.2 HB3 LYS 80 - QG GLN 105 far 1 35 3 - 5.1-25.6 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 5.7-12.2 HB3 LEU 118 - QG GLN 405 far 0 70 0 - 6.2-52.6 HB3 LEU 118 - HG2 GLN 401 far 0 100 0 - 8.3-73.3 QB ALA 42 - HG2 GLN 101 far 0 68 0 - 8.8-24.8 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 9.0-16.8 Violated in 17 structures by 0.36 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 28 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 97 100 100 97 2.2-3.0 437=64, 1.8/3511=48...(25) HG3 GLN 101 - QG GLN 105 far 7 70 10 - 1.9-9.4 HB2 GLN 101 - QG GLN 105 far 2 71 3 - 3.1-8.7 QG PRO 126 - QG GLN 105 far 2 63 3 - 3.0-21.0 HB3 PRO 58 - QG GLN 405 far 1 53 3 - 2.7-59.5 QG PRO 38 - HG2 GLN 101 far 0 97 0 - 4.7-31.5 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 4.8-20.4 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 4.9-8.5 HB2 GLU 125 - QG GLN 405 far 0 70 0 - 5.7-49.5 HG3 GLN 101 - QG GLN 405 far 0 70 0 - 5.8-61.0 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 5.8-9.0 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 6.0-57.1 HB3 PRO 38 - HG2 GLN 101 far 0 73 0 - 6.1-34.2 QG PRO 126 - QG GLN 405 far 0 63 0 - 6.3-31.2 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 6.4-81.3 HB2 GLN 101 - QG GLN 405 far 0 71 0 - 6.5-61.9 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 6.7-81.2 HG3 GLN 101 - HG2 GLN 401 far 0 100 0 - 6.8-82.5 QB GLU 99 - QG GLN 105 far 0 66 0 - 7.6-10.6 QB GLU 99 - QG GLN 405 far 0 66 0 - 7.6-38.5 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 7.6-82.0 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 7.7-13.3 HB2 GLU 125 - HG2 GLN 401 far 0 100 0 - 8.2-70.2 QG PRO 126 - HG2 GLN 101 far 0 96 0 - 8.3-21.0 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 8.5-13.4 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 8.7-15.6 HB3 PRO 97 - QG GLN 405 far 0 50 0 - 9.5-59.7 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 18 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 PRO 98 - HG3 GLN 101 far 12 68 18 - 4.2-7.9 HB VAL 104 - HG3 GLN 401 far 2 100 3 - 4.1-81.2 QB ARG 123 - HG3 GLN 401 far 2 97 3 - 4.6-54.6 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 4.8-7.6 HB2 GLU 53 - HG3 GLN 401 far 0 97 0 - 4.9-82.6 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 5.3-74.4 HB3 GLN 101 - HG3 GLN 401 far 0 96 0 - 6.6-81.5 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 6.7-17.0 HB3 PRO 98 - HG3 GLN 401 far 0 68 0 - 6.9-82.7 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 7.1-17.9 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 7.6-76.1 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 8.7-17.3 HB3 PRO 126 - HG3 GLN 101 far 0 85 0 - 8.9-24.6 HB2 LEU 65 - HG3 GLN 101 far 0 90 0 - 9.1-15.7 HB3 GLU 125 - HG3 GLN 401 far 0 65 0 - 9.1-71.4 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.6-16.5 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 9.9-17.3 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 4 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 36 97 48 79 2.6-8.9 1229=43, 1229/3.0=33...(7) HE22 GLN 105 - HG3 GLN 401 far 0 97 0 - 6.9-80.3 HE22 GLN 101 - HG3 GLN 401 far 0 99 0 - 8.0-79.8 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 2 out of 8 assignments used, quality = 0.96: H LEU 96 + HG3 GLN 101 OK 95 97 98 100 2.7-6.1 1183/1.8=88...(26) QD PHE 92 + HG3 GLN 101 OK 20 99 23 90 5.0-9.8 148/4092=66...(10) HE22 GLN 59 - HG3 GLN 401 far 2 97 3 - 6.4-79.3 HE22 GLN 107 - HG3 GLN 401 far 2 71 3 - 5.9-75.7 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.8-12.6 QD PHE 92 - HG3 GLN 401 far 0 99 0 - 8.0-59.2 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 8.8-18.2 H LEU 96 - HG3 GLN 401 far 0 97 0 - 9.5-78.4 Violated in 9 structures by 0.20 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.99: H ARG 103 + HG3 GLN 101 OK 97 100 98 99 4.2-6.4 3.6/4091=69, 4.7/4104=55...(15) H ILE 100 + HG3 GLN 101 OK 74 100 75 99 3.2-6.9 4.5/4105=63, 3532/3.0=40...(17) H ILE 100 - HG3 GLN 401 far 5 100 5 - 5.3-80.7 H ARG 103 - HG3 GLN 401 far 2 100 3 - 5.2-79.3 QE PHE 47 - HG3 GLN 101 far 0 97 0 - 6.6-16.2 Violated in 6 structures by 0.08 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-3.6 3.5=100 H ALA 95 - HG3 GLN 101 far 17 97 18 - 3.9-8.7 H GLY 57 - HG3 GLN 401 far 5 98 5 - 4.6-84.6 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 5.6-78.5 H LEU 122 - HG3 GLN 401 far 0 83 0 - 5.8-73.2 HE21 GLN 101 - HG3 GLN 401 far 0 100 0 - 6.4-80.1 H LEU 122 - HG3 GLN 101 far 0 83 0 - 8.5-16.4 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 9.0-17.3 HE21 GLN 64 - HG3 GLN 401 far 0 65 0 - 9.1-78.8 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 4 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 1.7-4.7 1214/3.0=77, 3.6/4089=72...(19) H GLY 106 - HG3 GLN 101 far 5 96 5 - 5.7-11.1 H ALA 102 - HG3 GLN 401 far 2 100 3 - 3.8-81.1 H GLY 106 - HG3 GLN 401 far 2 96 3 - 6.0-79.2 Violated in 1 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.7-4.6 4109/1.8=82, 2.9/4089=66...(30) H GLN 101 - HG3 GLN 401 far 2 100 3 - 5.6-82.5 H GLN 59 - HG3 GLN 401 far 2 96 3 - 4.0-81.5 H LEU 89 - HG3 GLN 101 far 0 99 0 - 8.9-16.0 H ALA 116 - HG3 GLN 401 far 0 100 0 - 9.2-79.7 H ALA 116 - HG3 GLN 101 far 0 100 0 - 9.4-15.3 Violated in 7 structures by 0.15 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 8 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 3.4-4.1 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 29 97 40 76 2.1-9.3 1229/1.8=25, 1229/3.0=24...(9) HE22 GLN 101 - QG GLN 105 far 5 68 8 - 3.2-11.3 HE22 GLN 105 - QG GLN 405 far 2 65 3 - 4.0-61.4 HE22 GLN 101 - QG GLN 405 far 0 68 0 - 6.0-60.8 HE22 GLN 105 - HG2 GLN 401 far 0 97 0 - 7.7-81.4 HE22 GLN 101 - HG2 GLN 401 far 0 99 0 - 9.3-80.9 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 17 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.5 3.5=100 H ALA 95 - HG2 GLN 101 poor 19 97 20 - 3.7-7.6 HE21 GLN 101 - QG GLN 105 far 7 70 10 - 4.0-11.2 H GLY 57 - QG GLN 405 far 2 67 3 - 4.4-62.0 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 5.1-56.3 H GLY 57 - HG2 GLN 401 far 0 98 0 - 5.9-84.2 HE21 GLN 59 - HG2 GLN 401 far 0 99 0 - 6.1-77.8 H ALA 95 - QG GLN 405 far 0 65 0 - 6.8-57.6 H ALA 95 - QG GLN 105 far 0 65 0 - 7.0-14.7 HE21 GLN 101 - QG GLN 405 far 0 70 0 - 7.0-61.1 H LEU 122 - QG GLN 405 far 0 52 0 - 7.2-51.7 H LEU 122 - HG2 GLN 401 far 0 83 0 - 7.3-72.4 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 7.5-16.0 HE21 GLN 101 - HG2 GLN 401 far 0 100 0 - 7.7-81.2 H LEU 122 - QG GLN 105 far 0 52 0 - 8.5-14.8 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.0-17.0 HE21 GLN 64 - QG GLN 405 far 0 39 0 - 9.1-60.0 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 8 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 1.7-4.8 1214/3.0=71, 4104/1.8=70...(15) H GLY 106 + QG GLN 105 OK 63 63 100 99 2.0-4.7 4.7=83, 2.5/3606=56...(6) H ALA 102 + QG GLN 105 OK 41 70 60 97 3.6-6.6 ~1587=47, 3.0/1588=47...(10) H ALA 102 - HG2 GLN 401 far 2 100 3 - 5.3-80.2 H GLY 106 - HG2 GLN 101 far 2 96 3 - 5.6-11.0 H GLY 106 - HG2 GLN 401 far 2 96 3 - 5.8-78.4 H GLY 106 - QG GLN 405 far 2 63 3 - 3.3-57.4 H ALA 102 - QG GLN 405 far 0 70 0 - 6.8-59.0 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 14 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.6-4.4 4105/1.8=68, 2.9/434=60...(26) H GLN 101 - QG GLN 105 far 3 70 5 - 4.6-8.8 H ALA 116 - QG GLN 105 far 2 70 3 - 4.3-14.9 H LEU 89 - QG GLN 105 far 2 69 3 - 5.1-18.6 H GLY 127 - QG GLN 105 far 2 63 3 - 4.4-23.7 H GLN 59 - QG GLN 405 far 2 63 3 - 4.6-59.0 H GLN 59 - HG2 GLN 401 far 0 96 0 - 5.3-80.8 H GLN 101 - HG2 GLN 401 far 0 100 0 - 5.9-81.7 H GLY 127 - QG GLN 405 far 0 63 0 - 6.5-44.7 H GLN 101 - QG GLN 405 far 0 70 0 - 7.3-60.2 H ALA 116 - QG GLN 405 far 0 70 0 - 8.2-57.5 H GLN 59 - HG2 GLN 101 far 0 96 0 - 8.4-15.5 H LEU 89 - QG GLN 405 far 0 69 0 - 8.5-56.5 H LEU 89 - HG2 GLN 101 far 0 99 0 - 8.5-14.9 Violated in 6 structures by 0.16 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 5 93 5 - 2.3-44.6 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 3 out of 22 assignments used, quality = 1.00: HD2 PRO 97 + QD TYR 52 OK 99 100 100 100 1.4-4.3 1.8/241=55, 2.3/243=48...(24) HA GLU 54 + QD TYR 52 OK 63 97 68 96 3.0-5.2 2183/2.2=48, 2184=32...(20) HD3 PRO 58 + QD TYR 52 OK 26 100 28 95 3.0-6.6 3.6/42=34, 2156/250=29...(17) HD2 PRO 97 - QD TYR 352 far 7 100 8 - 2.8-62.0 HA GLU 54 - QD TYR 352 far 2 97 3 - 2.4-62.9 HD3 PRO 98 - QD TYR 352 far 2 92 3 - 3.5-60.0 HD3 PRO 58 - QD TYR 352 far 0 100 0 - 5.6-60.2 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 5.6-9.4 HA GLU 113 - QD TYR 52 far 0 78 0 - 8.1-17.1 HA GLU 113 - QD TYR 352 far 0 78 0 - 8.1-61.2 HA VAL 104 - QD TYR 52 far 0 76 0 - 8.4-12.2 HD3 PRO 112 - QD TYR 52 far 0 93 0 - 8.7-19.3 HA ARG 48 - QD TYR 352 far 0 93 0 - 9.1-54.1 HD2 PRO 126 - QD TYR 52 far 0 100 0 - 9.2-19.9 HD2 PRO 40 - QD TYR 52 far 0 71 0 - 9.4-24.3 QA GLY 128 - QD TYR 352 far 0 87 0 - 9.4-28.8 QA GLY 128 - QD TYR 52 far 0 87 0 - 9.5-21.0 HA ARG 66 - QD TYR 52 far 0 83 0 - 9.6-14.8 HA VAL 104 - QD TYR 352 far 0 76 0 - 9.6-58.4 HD3 PRO 112 - QD TYR 352 far 0 93 0 - 9.8-58.6 HD2 PRO 126 - QD TYR 352 far 0 100 0 - 9.8-49.6 HA2 GLY 110 - QD TYR 52 far 0 100 0 - 9.9-21.9 Violated in 3 structures by 0.08 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.93: HA TYR 52 + QD TYR 52 OK 93 100 100 93 1.7-3.2 3.7=47, 3.0/62=35...(9) HD2 PRO 58 - QD TYR 52 far 5 98 5 - 1.5-6.1 HD2 PRO 58 - QD TYR 352 far 0 98 0 - 5.0-59.7 HA TYR 52 - QD TYR 352 far 0 100 0 - 5.0-62.2 HA ALA 63 - QD TYR 52 far 0 100 0 - 8.8-11.3 HA ALA 63 - QD TYR 352 far 0 100 0 - 9.0-60.4 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.1-11.3 Violated in 4 structures by 0.03 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 58 + QD TYR 52 OK 93 96 98 99 2.7-4.8 46/2.2=80, 1605/244=65...(11) HA PRO 58 - QD TYR 352 far 0 96 0 - 7.4-62.2 Violated in 12 structures by 0.31 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.57: HB THR 56 + QD TYR 52 OK 57 73 83 95 3.3-7.2 2.1/248=50, 47/2.2=36...(9) HA ALA 55 - QD TYR 352 far 7 95 8 - 2.6-63.9 HA THR 56 - QD TYR 52 far 2 95 3 - 5.1-8.0 HA THR 56 - QD TYR 352 far 0 95 0 - 6.5-64.4 HA ALA 55 - QD TYR 52 far 0 95 0 - 6.5-8.2 HB THR 56 - QD TYR 352 far 0 73 0 - 6.6-65.7 HA ALA 117 - QD TYR 52 far 0 71 0 - 7.1-16.0 HA ALA 117 - QD TYR 352 far 0 71 0 - 7.5-55.1 HA3 GLY 110 - QD TYR 52 far 0 93 0 - 8.5-21.6 Violated in 20 structures by 0.76 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.95: HA PRO 58 + QE TYR 52 OK 95 99 98 98 2.1-4.3 2.3/230=52, 42/2.2=51...(13) HA PRO 58 - QE TYR 352 far 0 99 0 - 6.4-63.0 HA GLU 125 - QE TYR 52 far 0 65 0 - 7.8-17.5 Violated in 12 structures by 0.18 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 2 out of 9 assignments used, quality = 0.75: HB THR 56 + QE TYR 52 OK 54 73 78 96 3.7-7.2 44/2.2=69, 2.1/236=59...(7) HA THR 56 + QE TYR 52 OK 46 95 53 92 4.6-8.3 3.2/236=47, 2106/235=33...(7) HA ALA 55 - QE TYR 52 far 7 95 8 - 4.9-8.7 HA ALA 55 - QE TYR 352 far 5 95 5 - 2.4-65.9 HA THR 56 - QE TYR 352 far 2 95 3 - 4.6-65.9 HB THR 56 - QE TYR 352 far 0 73 0 - 5.4-63.8 HA ALA 117 - QE TYR 352 far 0 71 0 - 6.6-57.1 HA ALA 117 - QE TYR 52 far 0 71 0 - 7.2-16.3 HA3 GLY 110 - QE TYR 52 far 0 93 0 - 8.0-20.9 Violated in 20 structures by 0.84 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 8 assignments used, quality = 0.99: HA TYR 52 + QE TYR 52 OK 93 100 95 99 4.0-5.0 41/2.2=77, 2.5/229=59...(10) HD2 PRO 58 + QE TYR 52 OK 87 92 98 97 1.6-4.4 3.0/230=48, 3.6/46=47...(12) HA TYR 52 - QE TYR 352 far 5 100 5 - 3.8-60.3 HA ALA 102 - QE TYR 352 far 3 68 5 - 4.4-61.2 HD2 PRO 58 - QE TYR 352 far 2 92 3 - 4.0-61.7 HA ALA 102 - QE TYR 52 far 0 68 0 - 9.0-12.4 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.2-10.9 HD2 PRO 112 - QE TYR 52 far 0 65 0 - 9.9-19.1 Violated in 11 structures by 0.15 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 3 out of 17 assignments used, quality = 1.00: HD2 PRO 97 + QE TYR 52 OK 90 99 93 98 1.6-5.4 1.8/228=37, 40/2.2=30...(24) HA GLU 54 + QE TYR 52 OK 85 99 90 95 1.9-4.9 2183=55, 3.4/2190=32...(17) HD3 PRO 58 + QE TYR 52 OK 76 97 83 95 2.4-5.1 3.0/230=37, 3.6/46=36...(16) HD2 PRO 97 - QE TYR 352 far 15 99 15 - 1.9-63.4 HD3 PRO 98 - QE TYR 352 far 7 97 8 - 2.6-62.0 HA GLU 54 - QE TYR 352 far 2 99 3 - 4.5-64.9 HD3 PRO 58 - QE TYR 352 far 2 97 3 - 4.0-62.3 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 4.8-10.2 HD2 PRO 126 - QE TYR 52 far 0 100 0 - 7.4-18.3 HA VAL 104 - QE TYR 52 far 0 63 0 - 7.9-12.0 HA VAL 104 - QE TYR 352 far 0 63 0 - 8.1-60.5 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.2-17.2 QA GLY 128 - QE TYR 52 far 0 95 0 - 8.8-19.8 HD3 PRO 112 - QE TYR 52 far 0 85 0 - 8.9-18.8 HA2 GLY 110 - QE TYR 52 far 0 99 0 - 9.2-21.4 HA GLU 113 - QE TYR 352 far 0 65 0 - 9.2-61.7 HA ARG 48 - QE TYR 352 far 0 98 0 - 9.2-52.2 Violated in 4 structures by 0.09 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.64: HA TRP 72 + HD1 TRP 72 OK 64 85 98 77 2.8-3.6 1632/223=41, 4.6=30...(6) Violated in 16 structures by 0.34 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.66: HA PRO 40 + HD1 TRP 72 OK 66 99 73 93 3.0-19.8 1631/223=53, 3.8/221=46...(6) HA PRO 40 - HD1 TRP 372 far 0 99 0 - 6.6-73.2 Violated in 20 structures by 2.08 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.46: HA GLU 41 + HD1 TRP 72 OK 46 99 63 75 2.0-22.0 160/54=60, 650/648=36 HA GLU 41 - HD1 TRP 372 far 2 99 3 - 5.9-73.5 HA LEU 87 - HD1 TRP 72 far 2 76 3 - 6.0-10.1 Violated in 16 structures by 2.09 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 43 - HD1 TRP 72 far 2 100 3 - 5.3-16.9 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 6.4-11.5 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 6.4-23.8 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 6.6-19.8 HA2 GLY 39 - HD1 TRP 372 far 0 85 0 - 8.0-73.5 HA ALA 43 - HD1 TRP 372 far 0 100 0 - 9.6-76.1 Violated in 20 structures by 2.07 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.34: H ARG 44 + HD1 TRP 72 OK 34 87 40 98 3.5-16.8 3.6/223=68, 647=58...(10) H ARG 44 - HD1 TRP 372 far 0 87 0 - 6.5-75.2 Violated in 18 structures by 2.51 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 5 100 5 - 2.3-44.6 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.23: H ILE 100 + QE TYR 52 OK 23 81 33 86 4.6-8.0 5.0/3485=39, 4.7/234=30...(9) H ARG 103 - QE TYR 352 far 5 90 5 - 4.7-59.9 H ILE 100 - QE TYR 352 far 4 81 5 - 1.6-61.1 H ARG 103 - QE TYR 52 far 0 90 0 - 6.1-10.0 QE PHE 47 - QE TYR 352 far 0 63 0 - 8.6-36.6 QE PHE 47 - QE TYR 52 far 0 63 0 - 8.9-13.7 Violated in 20 structures by 2.23 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 9 assignments used, quality = 0.00: H HIS 51 - QE TYR 352 far 2 81 3 - 5.2-57.2 H GLY 94 - QE TYR 352 far 0 60 0 - 6.2-56.9 H ALA 63 - QE TYR 52 far 0 87 0 - 7.1-8.4 H ALA 117 - QE TYR 52 far 0 93 0 - 7.3-16.1 H HIS 51 - QE TYR 52 far 0 81 0 - 7.7-9.0 H ALA 117 - QE TYR 352 far 0 93 0 - 8.2-58.5 H GLY 94 - QE TYR 52 far 0 60 0 - 8.3-11.1 H ALA 63 - QE TYR 352 far 0 87 0 - 8.5-59.9 H GLU 90 - QE TYR 352 far 0 100 0 - 9.9-54.5 Violated in 20 structures by 2.34 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 352 far 5 63 8 - 3.0-61.1 H LEU 122 - QE TYR 52 far 2 100 3 - 5.3-13.2 H LEU 122 - QE TYR 352 far 2 100 3 - 5.9-54.6 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 6.1-11.4 HE21 GLN 101 - QE TYR 52 far 0 63 0 - 6.4-9.4 HE21 GLN 64 - QE TYR 352 far 0 100 0 - 6.8-60.6 Violated in 20 structures by 1.64 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + QE TYR 52 OK 96 99 100 97 3.2-4.5 150/2.2=61, 4.0/229=53...(9) H GLU 54 + QE TYR 52 OK 77 87 90 98 3.9-5.8 2.9/2183=66, 4.4/2190=43...(12) H GLU 54 - QE TYR 352 far 9 87 10 - 4.2-64.2 H GLU 53 - QE TYR 352 far 5 99 5 - 3.6-61.4 Violated in 2 structures by 0.04 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.82: QE PHE 50 + QD TYR 52 OK 82 93 95 93 2.8-6.5 266/244=55, 262/2.1=48...(6) QE PHE 50 - QD TYR 352 far 5 93 5 - 3.0-42.7 Violated in 16 structures by 0.60 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + QD TYR 52 OK 97 99 100 98 1.5-3.0 2073/41=61, 150=51...(11) H GLU 54 + QD TYR 52 OK 73 87 90 94 3.2-5.2 2.9/2184=38, 4.6/150=28...(13) H GLU 54 - QD TYR 352 far 7 87 8 - 3.5-65.1 H GLU 53 - QD TYR 352 far 2 99 3 - 3.6-63.2 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 2 assignments used, quality = 0.87: H TYR 52 + QD TYR 52 OK 87 89 100 98 3.7-4.3 3.0/41=71, 149=58...(8) H TYR 52 - QD TYR 352 far 0 89 0 - 5.5-61.3 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 8 assignments used, quality = 0.87: H THR 56 + QD TYR 52 OK 87 99 90 98 3.6-6.3 4.1/44=58, 3.6/247=55...(6) H THR 56 - QD TYR 352 far 7 99 8 - 4.9-65.0 H HIS 51 - QD TYR 52 far 0 100 0 - 5.9-7.0 H ALA 63 - QD TYR 52 far 0 100 0 - 6.6-8.8 H HIS 51 - QD TYR 352 far 0 100 0 - 6.9-59.0 H ALA 63 - QD TYR 352 far 0 100 0 - 7.0-61.8 H GLU 90 - QD TYR 352 far 0 73 0 - 9.6-56.4 H GLU 90 - QD TYR 52 far 0 73 0 - 9.9-13.7 Violated in 11 structures by 0.35 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.51: HA GLU 53 + HE1 HIS 51 OK 51 78 68 97 2.4-10.6 3.3/258=66, 3.0/259=65...(5) HA THR 56 - HE1 HIS 351 far 7 100 8 - 3.2-82.3 HA ALA 55 - HE1 HIS 351 far 6 73 8 - 2.8-81.7 HA GLU 53 - HE1 HIS 351 far 4 78 5 - 4.9-84.6 HA ALA 55 - HE1 HIS 51 far 2 73 3 - 5.5-15.7 HA THR 56 - HE1 HIS 51 far 0 100 0 - 6.4-14.5 HA ALA 117 - HE1 HIS 351 far 0 93 0 - 9.1-71.6 Violated in 12 structures by 1.07 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 3 assignments used, quality = 0.00: H ARG 48 - HD2 HIS 51 far 3 100 3 - 5.2-13.3 H ASP 120 - HD2 HIS 351 far 0 81 0 - 6.3-68.9 H ARG 48 - HD2 HIS 351 far 0 100 0 - 8.0-78.1 Violated in 20 structures by 6.56 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): 1 out of 10 assignments used, quality = 0.25: HA GLU 53 + HD2 HIS 51 OK 25 100 35 71 3.7-8.7 3.3/2089=54, 64/4.2=31 HA THR 56 - HD2 HIS 351 far 2 90 3 - 5.1-79.1 HA2 GLY 57 - HD2 HIS 351 far 2 60 3 - 4.6-75.9 HA GLU 60 - HD2 HIS 351 far 0 93 0 - 6.1-77.9 HA ALA 117 - HD2 HIS 351 far 0 100 0 - 6.4-68.4 HA THR 56 - HD2 HIS 51 far 0 90 0 - 6.4-13.7 HA GLU 53 - HD2 HIS 351 far 0 100 0 - 7.4-81.5 HA3 GLY 39 - HD2 HIS 51 far 0 68 0 - 7.5-27.2 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 7.7-14.6 HA GLU 60 - HD2 HIS 51 far 0 93 0 - 7.8-15.4 Violated in 19 structures by 2.07 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 2 out of 9 assignments used, quality = 0.65: HA PHE 50 + HD2 HIS 51 OK 56 96 65 90 2.9-7.2 796/320=56, 2041/4.0=46...(4) HA TYR 52 + HD2 HIS 51 OK 21 63 48 71 4.2-7.8 4.7/67=45, 2084/2089=29...(4) HA PHE 50 - HD2 HIS 351 far 2 96 3 - 5.0-83.8 HA ALA 63 - HD2 HIS 351 far 2 63 3 - 4.2-78.1 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 7.3-13.6 HA TYR 52 - HD2 HIS 351 far 0 63 0 - 8.1-81.5 HA GLN 64 - HD2 HIS 351 far 0 98 0 - 8.3-82.7 HA ALA 63 - HD2 HIS 51 far 0 63 0 - 8.7-16.0 HD2 PRO 112 - HD2 HIS 351 far 0 100 0 - 9.6-77.1 Violated in 17 structures by 0.31 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 + QE PHE 50 OK 21 89 40 60 2.3-6.3 158/266=27, 160/267=19...(7) HD2 HIS 51 - QE PHE 350 far 2 100 3 - 4.1-63.2 QD PHE 50 - QE PHE 350 far 2 99 3 - 2.5-44.6 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.6-7.5 QE PHE 92 - QE PHE 350 far 0 89 0 - 6.0-40.3 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.94: HA ALA 61 + QE PHE 50 OK 94 100 95 98 1.9-5.6 2.1/266=75, 2258=69...(7) HB THR 56 - QE PHE 50 far 10 65 15 - 3.8-8.5 HB THR 56 - QE PHE 350 far 0 65 0 - 7.2-62.4 HA ARG 108 - QE PHE 50 far 0 100 0 - 8.0-24.4 HA ALA 61 - QE PHE 350 far 0 100 0 - 9.0-62.3 HB2 SER 111 - QE PHE 350 far 0 99 0 - 9.6-58.7 Violated in 3 structures by 0.17 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 3 out of 9 assignments used, quality = 0.96: HA PHE 50 + QE PHE 50 OK 81 87 98 96 4.3-5.1 81/2.2=61, 3.0/263=46...(7) HA TYR 52 + QE PHE 50 OK 71 78 95 96 1.8-6.1 2.5/262=54, 3.7/60=45...(9) HA GLN 64 + QE PHE 50 OK 24 100 28 89 4.3-10.0 3.0/264=52, 3.0/265=37...(7) HA TYR 52 - QE PHE 350 far 2 78 3 - 4.9-62.7 HA ALA 63 - QE PHE 50 far 0 78 0 - 5.6-10.3 HA PHE 50 - QE PHE 350 far 0 87 0 - 6.0-61.1 HA ALA 102 - QE PHE 350 far 0 98 0 - 8.6-54.9 HA GLU 99 - QE PHE 350 far 0 63 0 - 8.8-52.5 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 8.9-24.6 Violated in 3 structures by 0.04 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 50 - QD PHE 350 far 2 98 3 - 2.5-44.6 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 99 1.8-3.5 796/81=65, 4.5=60...(11) H HIS 51 - QD PHE 350 far 5 95 5 - 4.9-64.5 H ALA 63 - QD PHE 50 far 0 90 0 - 6.3-8.2 H THR 56 - QD PHE 350 far 0 100 0 - 7.3-59.1 H ALA 63 - QD PHE 350 far 0 90 0 - 7.7-57.8 H THR 56 - QD PHE 50 far 0 100 0 - 7.8-10.0 Violated in 2 structures by 0.02 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.84: H HIS 51 + QE PHE 50 OK 78 81 100 97 3.2-5.1 4.5/263=48, 4.5/261=46...(9) H ALA 63 + QE PHE 50 OK 28 87 45 71 4.2-8.3 4.6/78=42, 906/271=33...(5) H GLY 94 - QE PHE 50 far 8 60 13 - 3.7-9.1 H ALA 117 - QE PHE 350 far 2 93 3 - 3.7-52.5 H HIS 51 - QE PHE 350 far 2 81 3 - 5.9-63.1 H GLU 90 - QE PHE 50 far 0 100 0 - 7.3-10.8 H GLY 94 - QE PHE 350 far 0 60 0 - 9.2-62.7 H ALA 63 - QE PHE 350 far 0 87 0 - 9.7-59.8 Violated in 3 structures by 0.05 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: H LEU 68 - QE PHE 50 far 5 99 5 - 5.6-10.0 H ALA 116 - QE PHE 350 far 3 100 3 - 4.7-54.6 H GLN 59 - QE PHE 50 far 2 90 3 - 5.4-9.7 H LEU 89 - QE PHE 50 far 0 100 0 - 7.4-10.6 H GLN 101 - QE PHE 50 far 0 98 0 - 7.7-12.4 H GLN 101 - QE PHE 350 far 0 98 0 - 7.9-56.6 H ALA 116 - QE PHE 50 far 0 100 0 - 8.5-18.9 H GLN 59 - QE PHE 350 far 0 90 0 - 9.1-56.3 Violated in 19 structures by 1.68 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.66: H LEU 62 + QE PHE 50 OK 66 71 95 98 4.1-6.1 3.7/266=76, 3.6/71=74...(10) H LEU 45 - QE PHE 350 far 0 90 0 - 7.9-52.1 H LEU 62 - QE PHE 350 far 0 71 0 - 9.2-59.6 H ALA 102 - QE PHE 350 far 0 95 0 - 9.3-55.1 H LEU 45 - QE PHE 50 far 0 90 0 - 9.5-13.6 H ALA 102 - QE PHE 50 far 0 95 0 - 9.9-14.3 Violated in 15 structures by 0.37 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: H ARG 48 - QD PHE 50 far 6 76 8 - 5.3-7.4 H ARG 48 - QD PHE 350 far 2 76 3 - 4.9-57.5 H ALA 55 - QD PHE 50 far 0 99 0 - 6.6-11.1 H ALA 55 - QD PHE 350 far 0 99 0 - 7.4-59.3 H ASP 120 - QD PHE 350 far 0 100 0 - 7.5-49.6 H ASP 120 - QD PHE 50 far 0 100 0 - 10.0-17.8 Violated in 20 structures by 2.00 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 1 out of 7 assignments used, quality = 0.45: H GLN 64 + QD PHE 50 OK 45 87 55 94 4.5-7.4 3.8/275=62, 3.8/276=42...(10) H LEU 93 - QD PHE 50 far 17 95 18 - 5.2-8.3 HE1 HIS 51 - QD PHE 50 far 10 97 10 - 5.4-8.4 H LEU 62 - QD PHE 50 far 2 65 3 - 6.1-7.2 HE1 HIS 51 - QD PHE 350 far 0 97 0 - 6.4-62.7 H LEU 62 - QD PHE 350 far 0 65 0 - 7.4-57.6 H LEU 93 - QD PHE 350 far 0 95 0 - 9.4-59.2 Violated in 20 structures by 1.23 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 6 assignments used, quality = 0.97: HA PHE 50 + QD PHE 50 OK 97 100 100 97 2.3-3.3 3.7=60, 796/75=38...(13) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.8-8.0 HA PHE 50 - QD PHE 350 far 0 100 0 - 5.0-62.5 HA PRO 98 - QD PHE 50 far 0 81 0 - 8.6-13.6 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 9.3-25.7 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 9.8-57.2 Violated in 8 structures by 0.02 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 126 - QD PHE 350 far 0 73 0 - 8.3-40.4 HA GLU 41 - QD PHE 50 far 0 100 0 - 8.4-15.3 Violated in 20 structures by 8.80 A. Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 1 out of 13 assignments used, quality = 0.22: HA GLN 91 + QD PHE 50 OK 22 96 55 41 3.5-6.9 3219/284=37, 84/2.2=6 HA GLN 59 - QD PHE 50 far 2 100 3 - 2.5-11.1 HA ARG 46 - QD PHE 50 far 0 76 0 - 6.8-9.2 HA LEU 89 - QD PHE 50 far 0 78 0 - 7.0-11.0 QA GLY 127 - QD PHE 350 far 0 97 0 - 7.3-26.3 HA PRO 112 - QD PHE 50 far 0 78 0 - 7.7-22.8 HA GLN 91 - QD PHE 350 far 0 96 0 - 7.8-62.1 HA PRO 112 - QD PHE 350 far 0 78 0 - 8.1-55.0 HA GLN 59 - QD PHE 350 far 0 100 0 - 8.2-54.5 HA ALA 115 - QD PHE 350 far 0 81 0 - 8.4-50.4 HA ARG 46 - QD PHE 350 far 0 76 0 - 8.5-56.4 QA GLY 106 - QD PHE 350 far 0 99 0 - 9.2-34.2 QA GLY 121 - QD PHE 350 far 0 85 0 - 9.9-29.5 Violated in 16 structures by 1.25 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 16 assignments used, quality = 0.94: HA PHE 92 + QE PHE 50 OK 94 96 100 98 1.8-5.7 3240/2.2=71, 3230/271=62...(6) HA GLN 91 - QE PHE 50 poor 20 97 30 69 2.9-8.7 83/2.2=45, 3219/271=42 HA GLN 59 - QE PHE 50 far 2 71 3 - 3.7-9.6 HA PRO 112 - QE PHE 50 far 0 100 0 - 6.7-21.6 HA ILE 100 - QE PHE 350 far 0 57 0 - 7.0-53.9 HA PHE 92 - QE PHE 350 far 0 96 0 - 7.1-61.4 HA PRO 112 - QE PHE 350 far 0 100 0 - 7.8-57.0 QA GLY 121 - QE PHE 350 far 0 100 0 - 8.1-31.2 QA GLY 106 - QE PHE 350 far 0 60 0 - 8.6-35.9 HA GLN 91 - QE PHE 350 far 0 97 0 - 8.7-60.6 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.8-11.3 QA GLY 127 - QE PHE 350 far 0 95 0 - 8.9-28.0 HA ARG 46 - QE PHE 350 far 0 100 0 - 9.2-55.0 HB3 SER 111 - QE PHE 350 far 0 95 0 - 9.4-57.9 HA GLN 105 - QE PHE 350 far 0 99 0 - 9.6-56.6 HA ILE 100 - QE PHE 50 far 0 57 0 - 9.8-14.8 Violated in 6 structures by 0.09 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.87: H GLN 91 + HZ PHE 47 OK 87 100 88 100 2.6-16.6 1150=87, 1159/8203=59...(15) H GLN 91 - HZ PHE 347 far 2 100 3 - 5.3-80.4 H ALA 115 - HZ PHE 47 far 0 73 0 - 9.4-28.2 Violated in 6 structures by 1.03 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.71: H CYS 69 + HZ PHE 47 OK 71 96 80 93 3.3-15.8 91/2.2=63, 200/3.8=59...(5) H CYS 69 - HZ PHE 347 far 5 96 5 - 2.5-77.4 H GLU 60 - HZ PHE 47 far 0 100 0 - 9.5-20.5 Violated in 15 structures by 1.29 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 2 out of 13 assignments used, quality = 0.84: HA GLN 91 + HZ PHE 47 OK 75 100 78 97 4.2-14.1 2.9/85=63, 3.6/295=58...(9) HA PHE 92 + HZ PHE 47 OK 37 73 58 87 3.6-15.3 3229/291=37, 3.0/285=34...(7) HA PRO 112 - HZ PHE 47 far 2 97 3 - 5.7-29.4 HA ARG 46 - HZ PHE 47 far 2 96 3 - 5.7-10.6 HA GLN 91 - HZ PHE 347 far 0 100 0 - 6.2-80.5 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 7.3-31.9 HA PHE 92 - HZ PHE 347 far 0 73 0 - 7.4-76.7 HA PRO 112 - HZ PHE 347 far 0 97 0 - 7.5-71.8 HB3 SER 111 - HZ PHE 347 far 0 71 0 - 7.7-72.9 HA GLN 59 - HZ PHE 47 far 0 95 0 - 7.9-22.4 HA GLN 59 - HZ PHE 347 far 0 95 0 - 9.5-70.9 HB3 SER 79 - HZ PHE 47 far 0 63 0 - 9.9-29.6 HA GLN 71 - HZ PHE 347 far 0 97 0 - 9.9-71.3 Violated in 13 structures by 1.10 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.87: HA VAL 88 + HZ PHE 47 OK 87 96 93 99 1.6-17.3 3153=56, 95/2.2=51...(13) HA VAL 88 - HZ PHE 347 far 2 96 3 - 3.4-78.4 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 5.0-15.8 HA LEU 93 - HZ PHE 47 far 0 73 0 - 6.9-18.2 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 10.0-80.1 Violated in 7 structures by 1.01 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 poor 20 89 23 - 3.1-15.6 H GLU 67 - HZ PHE 47 far 0 99 0 - 4.7-18.5 H GLU 67 - HZ PHE 347 far 0 99 0 - 5.0-77.5 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 5.4-17.6 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 5.8-75.7 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 7.4-74.3 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.94: H CYS 69 + QE PHE 47 OK 94 100 95 100 1.9-13.5 200/2.2=71, 986/311=59...(15) H CYS 69 - QE PHE 347 far 5 100 5 - 1.9-58.8 H GLY 39 - QE PHE 47 far 0 92 0 - 8.0-16.1 H GLU 60 - QE PHE 47 far 0 92 0 - 8.7-17.3 H GLU 60 - QE PHE 347 far 0 92 0 - 9.0-53.0 Violated in 5 structures by 0.50 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 61 - QE PHE 47 far 0 99 0 - 6.2-13.2 HB2 SER 111 - QE PHE 347 far 0 93 0 - 6.5-54.0 HA ALA 61 - QE PHE 347 far 0 99 0 - 6.7-57.3 HB2 SER 111 - QE PHE 47 far 0 93 0 - 6.8-30.4 HA ARG 108 - QE PHE 47 far 0 99 0 - 9.4-28.2 HA PRO 75 - QE PHE 47 far 0 68 0 - 9.5-21.7 Violated in 20 structures by 2.71 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 11 assignments used, quality = 0.85: HA GLN 91 + QE PHE 47 OK 64 73 90 96 4.0-12.1 2.5/314=38, 3.6/425=38...(11) HA LEU 65 + QE PHE 47 OK 59 63 95 100 1.5-12.7 102/2.2=74, 3.0/315=66...(13) HA LEU 65 - QE PHE 347 far 3 63 5 - 2.3-59.5 HA GLN 91 - QE PHE 347 far 2 73 3 - 5.2-60.7 HA LEU 89 - QE PHE 47 far 0 97 0 - 6.2-17.2 HA GLN 59 - QE PHE 47 far 0 97 0 - 6.6-19.2 QD PRO 38 - QE PHE 47 far 0 87 0 - 7.3-17.4 HA LEU 89 - QE PHE 347 far 0 97 0 - 7.5-56.9 HA GLN 59 - QE PHE 347 far 0 97 0 - 9.1-51.5 QA GLY 127 - QE PHE 347 far 0 78 0 - 9.6-23.4 HA ALA 116 - QE PHE 347 far 0 81 0 - 9.9-49.5 Violated in 1 structures by 0.36 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.91: HA VAL 88 + QE PHE 47 OK 91 96 95 100 2.0-14.7 88/2.2=82, 3154=76...(18) HA VAL 88 - QE PHE 347 far 5 96 5 - 3.7-58.1 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 5.5-13.7 HA LEU 93 - QE PHE 47 far 0 73 0 - 7.4-15.6 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 8.8-59.6 HA LEU 93 - QE PHE 347 far 0 73 0 - 9.6-55.0 Violated in 5 structures by 0.64 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.94: H CYS 69 + QD PHE 47 OK 92 97 95 100 2.2-12.4 200=76, 91/2.2=65...(14) H LEU 65 + QD PHE 47 OK 28 60 48 97 3.7-12.4 3.0/102=61, 3.9/302=47...(10) H CYS 69 - QD PHE 347 far 5 97 5 - 3.6-57.6 H LEU 65 - QD PHE 347 far 2 60 3 - 4.7-56.3 H GLY 39 - QD PHE 47 far 0 81 0 - 7.4-15.4 Violated in 1 structures by 0.37 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.65: H ARG 70 + QD PHE 47 OK 65 100 70 93 4.5-14.3 194/200=55, 4.7/2547=44...(7) H LEU 73 - QD PHE 47 far 3 60 5 - 5.1-14.5 H ARG 70 - QD PHE 347 far 2 100 3 - 5.7-55.8 H LEU 73 - QD PHE 347 far 0 60 0 - 6.8-55.9 H GLU 41 - QD PHE 47 far 0 100 0 - 8.7-11.7 H GLY 128 - QD PHE 347 far 0 76 0 - 9.3-34.3 Violated in 18 structures by 1.31 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 2 out of 7 assignments used, quality = 0.79: H GLN 91 + QE PHE 47 OK 59 63 95 99 2.5-14.2 1150/2.2=51, 1160/316=40...(15) H ARG 70 + QE PHE 47 OK 48 90 55 97 4.5-15.4 194/91=55, 97/2.2=55...(10) H ARG 70 - QE PHE 347 far 5 90 5 - 4.2-57.5 H GLN 91 - QE PHE 347 far 3 63 5 - 5.1-59.9 H GLU 41 - QE PHE 47 far 0 89 0 - 8.9-12.7 H ALA 115 - QE PHE 47 far 0 100 0 - 9.3-25.7 H GLY 128 - QE PHE 347 far 0 99 0 - 9.5-35.9 Violated in 2 structures by 0.49 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 10 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - QD PHE 47 poor 8 60 60 21 2.3-11.2 1982/1981=5, 205/304=4...(6) H GLU 67 - QD PHE 47 far 2 85 3 - 2.8-14.9 H TRP 72 - QD PHE 47 far 2 76 3 - 4.1-13.4 HH2 TRP 72 - QD PHE 347 far 2 60 3 - 4.2-58.7 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 4.7-12.9 H GLU 67 - QD PHE 347 far 0 85 0 - 6.1-55.7 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 6.1-57.5 H TRP 72 - QD PHE 347 far 0 76 0 - 6.2-55.5 QE PHE 47 - QD PHE 347 far 0 100 0 - 9.2-41.3 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 3 assignments used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HE21 GLN 105 - QE PHE 47 far 0 98 0 - 8.2-19.9 QD PHE 47 - QE PHE 347 far 0 100 0 - 9.2-41.3 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.4-3.6 3.7=86, 3.0/131=42...(9) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.2-10.8 HA PHE 47 - QD PHE 347 far 0 98 0 - 8.4-59.9 HA GLU 41 - QD PHE 347 far 0 63 0 - 8.6-51.9 Violated in 3 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 9 assignments used, quality = 0.72: HA LEU 65 + QD PHE 47 OK 72 76 95 99 1.5-11.1 3.0/302=57, 2386=55...(13) HA GLN 91 - QD PHE 47 poor 20 60 33 - 4.4-11.1 HA LEU 65 - QD PHE 347 far 4 76 5 - 3.0-57.9 HA GLN 91 - QD PHE 347 far 2 60 3 - 5.1-59.0 QD PRO 38 - QD PHE 47 far 0 95 0 - 7.0-16.7 HA GLN 59 - QD PHE 47 far 0 92 0 - 7.5-17.3 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.7-15.8 QA GLY 127 - QD PHE 347 far 0 65 0 - 9.0-22.1 HA LEU 89 - QD PHE 347 far 0 100 0 - 9.1-55.2 Violated in 3 structures by 0.41 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 16 assignments used, quality = 0.69: HA ARG 66 + QD PHE 47 OK 48 81 63 95 4.1-14.9 3844/8237=45...(14) HA LEU 45 + QD PHE 47 OK 41 90 68 68 4.3-8.0 1958/4.2=40, 673/131=37 HA LEU 62 - QD PHE 47 far 2 100 3 - 5.7-14.1 HA ARG 66 - QD PHE 347 far 2 81 3 - 5.6-54.8 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 6.0-13.8 HA LEU 84 - QD PHE 47 far 0 90 0 - 6.3-15.7 HA LEU 62 - QD PHE 347 far 0 100 0 - 6.8-54.1 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 6.9-30.7 HA LEU 84 - QD PHE 347 far 0 90 0 - 7.1-54.3 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 7.1-13.2 HA LEU 93 - QD PHE 47 far 0 65 0 - 8.0-14.6 HD3 PRO 112 - QD PHE 347 far 0 65 0 - 8.0-52.7 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 8.9-56.8 HA GLU 113 - QD PHE 47 far 0 85 0 - 9.3-25.9 HA LYS 80 - QD PHE 47 far 0 97 0 - 9.9-19.7 HA GLU 113 - QD PHE 347 far 0 85 0 - 9.9-50.7 Violated in 18 structures by 0.76 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H GLN 91 - HD1 TRP 72 far 0 100 0 - 9.6-13.5 Violated in 20 structures by 8.35 A. Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 6.7-11.3 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 6.9-58.2 QE PHE 92 - QD PHE 392 far 0 100 0 - 7.2-41.9 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 6 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 1.8-4.3 4.3=94, 444/2.5=80...(22) H LEU 62 + QD PHE 92 OK 93 98 95 100 3.0-5.7 186=74, 187/2.2=60...(15) H GLN 64 - QD PHE 92 far 0 100 0 - 6.2-8.3 HE1 HIS 51 - QD PHE 392 far 0 60 0 - 7.9-61.0 H LEU 62 - QD PHE 392 far 0 98 0 - 8.0-61.2 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 8.9-12.3 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 16 assignments used, quality = 1.00: HA LEU 62 + QD PHE 92 OK 99 100 100 99 3.2-5.2 147/147=55, 2.9/186=47...(18) HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.5-5.0 3332/148=39, 3.0/440=33...(19) HD3 PRO 112 - QD PHE 92 far 8 65 13 - 4.3-23.6 HD3 PRO 112 - QD PHE 392 far 5 65 8 - 4.8-58.1 HA VAL 104 - QD PHE 92 far 4 87 5 - 5.3-15.0 HA GLU 113 - QD PHE 92 far 4 85 5 - 5.1-20.7 HA GLU 113 - QD PHE 392 far 2 85 3 - 5.4-58.8 HA ARG 66 - QD PHE 92 far 0 81 0 - 5.9-9.7 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 6.0-7.8 HA VAL 104 - QD PHE 392 far 0 87 0 - 6.1-56.2 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 6.1-7.7 HA LEU 84 - QD PHE 92 far 0 90 0 - 6.3-10.7 HA2 GLY 94 - QD PHE 392 far 0 78 0 - 7.7-57.4 HA LEU 93 - QD PHE 392 far 0 65 0 - 8.8-61.0 HA3 GLY 94 - QD PHE 392 far 0 98 0 - 9.0-58.6 HA LYS 80 - QD PHE 92 far 0 97 0 - 9.5-18.8 Violated in 4 structures by 0.05 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 19 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 95 96 100 99 1.6-3.4 3.7=76, 3230/8289=44...(14) HA PRO 112 + QD PHE 92 OK 74 100 80 92 1.8-20.6 3744/8289=37...(15) HA PRO 112 - QD PHE 392 far 7 100 8 - 1.6-58.8 HA GLN 105 - QD PHE 392 far 2 99 3 - 4.9-58.7 HA GLN 59 - QD PHE 392 far 0 71 0 - 5.1-58.0 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.6-6.7 QA GLY 106 - QD PHE 392 far 0 60 0 - 5.7-37.9 HA GLN 59 - QD PHE 92 far 0 71 0 - 5.8-8.5 HA ILE 100 - QD PHE 92 far 0 57 0 - 5.8-11.4 QA GLY 121 - QD PHE 392 far 0 100 0 - 5.9-32.6 HB3 SER 111 - QD PHE 392 far 0 95 0 - 5.9-59.7 QA GLY 106 - QD PHE 92 far 0 60 0 - 6.1-17.1 HA GLN 105 - QD PHE 92 far 0 99 0 - 6.2-15.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.2-24.3 HA ILE 100 - QD PHE 392 far 0 57 0 - 6.4-55.8 QA GLY 121 - QD PHE 92 far 0 100 0 - 8.1-14.7 QA GLY 127 - QD PHE 92 far 0 95 0 - 9.1-20.2 QA GLY 127 - QD PHE 392 far 0 95 0 - 9.4-29.2 HD2 PRO 75 - QD PHE 92 far 0 85 0 - 9.7-16.3 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 2 assignments used, quality = 0.89: QE TYR 52 + QE PHE 92 OK 89 93 95 100 1.9-6.3 115/2.2=64, 233/158=60...(18) QE TYR 52 - QE PHE 392 far 2 93 3 - 3.9-44.3 Violated in 4 structures by 0.17 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.83: HA PRO 58 + QE PHE 92 OK 83 87 95 100 1.8-9.2 2.3/156=77, 116/2.2=68...(18) HA PRO 58 - QE PHE 392 far 7 87 8 - 4.0-61.8 Violated in 1 structures by 0.29 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 2 out of 16 assignments used, quality = 0.79: HA PHE 92 + QE PHE 92 OK 62 73 93 92 4.0-5.1 3.0/154=47, 108/2.2=34...(10) HA PRO 112 + QE PHE 92 OK 46 97 55 86 1.7-18.9 3746/166=31, 108/2.2=26...(13) HA PRO 112 - QE PHE 392 far 7 97 8 - 3.1-58.9 HA GLN 105 - QE PHE 392 far 2 100 3 - 3.5-60.7 QA GLY 121 - QE PHE 392 far 2 99 3 - 4.4-34.5 HA GLN 59 - QE PHE 92 far 0 95 0 - 5.1-7.2 HA GLN 59 - QE PHE 392 far 0 95 0 - 5.7-60.1 QA GLY 106 - QE PHE 392 far 0 89 0 - 5.9-39.6 QA GLY 106 - QE PHE 92 far 0 89 0 - 6.1-16.1 HA GLN 105 - QE PHE 92 far 0 100 0 - 6.2-14.8 QA GLY 121 - QE PHE 92 far 0 99 0 - 6.2-14.3 HB3 SER 111 - QE PHE 92 far 0 71 0 - 6.2-22.8 HB3 SER 111 - QE PHE 392 far 0 71 0 - 6.8-57.9 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.6-8.7 QA GLY 127 - QE PHE 92 far 0 100 0 - 8.8-19.2 QA GLY 127 - QE PHE 392 far 0 100 0 - 10.0-31.0 Violated in 18 structures by 0.53 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 2 out of 15 assignments used, quality = 0.78: HA LEU 62 + QE PHE 92 OK 64 100 65 98 2.9-6.2 147/166=56, 2.9/187=50...(13) HA LEU 93 + QE PHE 92 OK 40 65 65 95 2.7-6.5 3.8/3290=45, 3332/165=42...(10) HA GLU 113 - QE PHE 92 far 11 85 13 - 4.9-19.7 HA VAL 104 - QE PHE 92 far 9 87 10 - 4.4-14.1 HA VAL 104 - QE PHE 392 far 2 87 3 - 4.7-58.2 HA GLU 113 - QE PHE 392 far 2 85 3 - 4.9-60.9 HD3 PRO 112 - QE PHE 92 far 2 65 3 - 4.9-21.8 HA2 GLY 94 - QE PHE 392 far 0 78 0 - 5.9-55.5 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 6.4-56.1 HA LEU 93 - QE PHE 392 far 0 65 0 - 6.8-59.0 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 6.9-9.4 HA ARG 66 - QE PHE 92 far 0 81 0 - 7.5-11.4 HA3 GLY 94 - QE PHE 392 far 0 98 0 - 7.5-56.7 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 7.5-9.4 HA LEU 84 - QE PHE 92 far 0 90 0 - 8.0-12.6 Violated in 14 structures by 0.22 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 0 100 0 - 6.6-60.3 HD2 HIS 51 - HZ PHE 392 far 0 89 0 - 8.6-74.4 HD2 HIS 51 - HZ PHE 92 far 0 89 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 392 far 0 93 0 - 3.9-57.9 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 5.3-9.6 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 5.4-14.5 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.6-7.3 HZ PHE 92 - QE PHE 392 far 0 99 0 - 6.6-60.3 HE22 GLN 107 - QE PHE 392 far 0 100 0 - 6.9-54.6 QD PHE 92 - QE PHE 392 far 0 87 0 - 7.2-41.9 H PHE 50 - QE PHE 92 far 0 100 0 - 8.5-11.6 H PHE 50 - QE PHE 392 far 0 100 0 - 9.2-52.7 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.86: QE TYR 52 + HZ PHE 92 OK 86 93 93 100 2.2-7.8 109/2.2=77, 233/171=60...(14) QE TYR 52 - HZ PHE 392 far 0 93 0 - 6.0-62.7 Violated in 7 structures by 0.41 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 58 + HZ PHE 92 OK 94 99 95 100 1.6-10.7 2.3/170=86, 2.3/168=86...(12) HA PRO 58 - HZ PHE 392 far 2 99 3 - 3.8-81.1 Violated in 2 structures by 0.42 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 11 assignments used, quality = 0.82: HA ALA 116 + HZ PHE 92 OK 82 97 85 99 1.7-17.1 2.1/176=58, 8252/170=35...(20) HA ALA 116 - HZ PHE 392 far 10 97 10 - 2.8-78.7 HA ALA 115 - HZ PHE 92 far 7 100 8 - 3.8-20.0 HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.2-8.8 HA ALA 115 - HZ PHE 392 far 0 100 0 - 5.4-76.5 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.8-10.0 QA GLY 106 - HZ PHE 392 far 0 89 0 - 6.9-57.7 HA GLN 59 - HZ PHE 392 far 0 81 0 - 7.7-80.8 QA GLY 106 - HZ PHE 92 far 0 89 0 - 8.3-17.9 HA LEU 89 - HZ PHE 392 far 0 100 0 - 8.6-74.6 HA LEU 65 - HZ PHE 92 far 0 89 0 - 9.3-12.3 Violated in 8 structures by 1.49 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.99: HE3 TRP 72 + HZ2 TRP 72 OK 92 100 100 92 5.0-5.0 5.0=40, 325/2.5=38...(10) HZ3 TRP 72 + HZ2 TRP 72 OK 84 89 100 95 4.3-4.3 4.3=64, 215/192=37...(12) Violated in 20 structures by 0.35 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.90: HA LEU 87 + HH2 TRP 72 OK 90 96 98 97 1.7-4.1 847/204=65, 121/2.5=53...(8) HA ALA 95 - HH2 TRP 72 far 0 97 0 - 7.1-14.1 HA CYS 49 - HH2 TRP 72 far 0 78 0 - 8.9-12.3 HA PRO 38 - HH2 TRP 72 far 0 93 0 - 9.8-18.5 Violated in 5 structures by 0.23 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 87 + HZ2 TRP 72 OK 98 100 100 98 3.8-5.5 120/2.5=75, 847/192=70...(8) HA ALA 95 - HZ2 TRP 72 far 0 100 0 - 9.2-16.3 HA PRO 38 - HZ2 TRP 72 far 0 76 0 - 9.5-19.7 Violated in 15 structures by 0.40 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.96: HB2 TRP 72 + HE3 TRP 72 OK 96 97 100 99 2.4-3.9 4.2=74, 1.8/124=72...(11) Violated in 6 structures by 0.03 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.89: HA CYS 69 + HE3 TRP 72 OK 89 98 95 96 1.6-6.0 213/2.5=58, 3.6/136=43...(7) Violated in 2 structures by 0.21 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 2.4-3.7 4.2=80, 1.8/122=77...(13) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 8.8-17.9 HB2 ASP 37 - HE3 TRP 72 far 0 81 0 - 9.4-23.5 Violated in 4 structures by 0.03 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 11 assignments used, quality = 0.92: QB ALA 43 + HE3 TRP 72 OK 92 98 95 98 1.7-10.4 2633/124=58, 1632/4.9=54...(7) QG ARG 48 - HE3 TRP 72 lone 5 100 28 19 3.0-9.4 1988/4.3=15, 1988/5.0=3 QG ARG 46 - HE3 TRP 72 far 3 60 5 - 5.1-11.7 HG LEU 45 - HE3 TRP 372 far 2 100 3 - 4.9-74.7 QG ARG 48 - HE3 TRP 372 far 3 100 3 - 5.5-59.0 QB ALA 43 - HE3 TRP 372 far 2 98 3 - 5.9-44.1 QG ARG 46 - HE3 TRP 372 far 2 60 3 - 3.1-58.6 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.4-13.7 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 7.4-10.1 QB ALA 95 - HE3 TRP 72 far 0 99 0 - 7.6-12.1 Violated in 4 structures by 0.34 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 2.3-4.2 4.5=93, 3250/2.5=77...(21) 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 8 assignments used, quality = 0.77: H ALA 61 + QE PHE 92 OK 53 57 95 98 3.7-5.9 2.9/158=74, 4.6/187=43...(10) H ALA 117 + QE PHE 92 OK 50 100 50 99 4.3-16.3 1295/1688=66...(12) H ALA 117 - QE PHE 392 far 10 100 10 - 5.1-56.1 H GLY 94 - QE PHE 92 far 2 90 3 - 5.7-7.9 H GLU 90 - QE PHE 92 far 0 96 0 - 7.3-9.7 H GLY 94 - QE PHE 392 far 0 90 0 - 7.4-56.1 H ALA 61 - QE PHE 392 far 0 57 0 - 8.3-62.0 H GLU 90 - QE PHE 392 far 0 96 0 - 9.7-53.8 Violated in 13 structures by 0.33 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.61: H VAL 119 + QE PHE 92 OK 61 68 90 99 3.7-14.6 4.0/163=67, 582=54...(12) H VAL 119 - QE PHE 392 far 7 68 10 - 4.4-55.3 H GLU 85 - QE PHE 92 far 0 100 0 - 9.1-12.7 Violated in 13 structures by 1.24 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 7 assignments used, quality = 0.98: H LEU 62 + QE PHE 92 OK 96 99 98 100 3.1-5.2 187=83, 186/2.2=68...(20) H LEU 93 + QE PHE 92 OK 50 78 65 99 3.8-6.2 4.6/154=51, 4.4/3290=47...(14) H ALA 102 - QE PHE 392 far 0 57 0 - 6.4-59.1 H GLN 64 - QE PHE 92 far 0 89 0 - 6.6-8.9 H ALA 102 - QE PHE 92 far 0 57 0 - 6.7-10.2 H LEU 93 - QE PHE 392 far 0 78 0 - 8.5-56.9 H LEU 62 - QE PHE 392 far 0 99 0 - 8.8-60.4 Violated in 4 structures by 0.02 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 3 out of 8 assignments used, quality = 0.99: H GLN 59 + QE PHE 92 OK 94 99 95 100 4.6-6.4 3.6/110=62, 3.9/156=61...(13) H ALA 116 + QE PHE 92 OK 83 97 85 100 2.1-17.9 964=82, 1691/1688=75...(21) H GLN 101 + QE PHE 92 OK 24 100 28 87 5.1-8.6 1140/165=59...(7) H ALA 116 - QE PHE 392 far 10 97 10 - 2.8-58.4 H GLN 59 - QE PHE 392 far 7 99 8 - 4.6-59.9 H LEU 89 - QE PHE 92 far 0 96 0 - 6.7-9.6 H GLN 101 - QE PHE 392 far 0 100 0 - 7.6-60.5 H LEU 68 - QE PHE 92 far 0 89 0 - 9.8-13.0 Violated in 2 structures by 0.07 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.44: HE ARG 48 + HH2 TRP 72 OK 44 100 63 71 3.8-11.4 1345=48, 2.5/1982=26...(5) HE ARG 48 - HH2 TRP 372 far 0 100 0 - 9.7-77.6 Violated in 15 structures by 1.55 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.64: H ARG 70 + HE3 TRP 72 OK 64 100 78 83 4.5-7.0 3.6/123=68, 991/208=36...(4) H GLU 41 - HE3 TRP 72 far 5 100 5 - 5.9-18.5 H GLU 41 - HE3 TRP 372 far 0 100 0 - 9.6-68.8 Violated in 19 structures by 1.24 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 372 far 0 90 0 - 6.4-79.0 H CYS 49 - HE3 TRP 72 far 0 90 0 - 7.5-10.3 H LEU 84 - HE3 TRP 72 far 0 100 0 - 7.8-9.7 Violated in 20 structures by 3.22 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.66: HA LEU 86 + HZ2 TRP 72 OK 66 76 88 100 4.2-6.5 2.9/191=82, 4.0/194=64...(11) HA3 GLY 39 - HZ2 TRP 72 far 2 100 3 - 6.1-22.5 HA GLU 76 - HZ2 TRP 72 far 0 83 0 - 8.9-15.5 HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 9.7-12.6 Violated in 19 structures by 0.92 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 7 assignments used, quality = 0.00: HA2 GLY 39 - HZ2 TRP 72 far 3 100 3 - 4.7-22.5 HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 7.3-9.2 HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 7.6-10.3 HA LEU 68 - HZ2 TRP 72 far 0 100 0 - 7.7-11.8 HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 8.1-15.7 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 8.4-18.3 HA ALA 43 - HZ2 TRP 372 far 0 92 0 - 9.7-73.0 Violated in 20 structures by 2.15 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.83: QE TYR 52 + QD PHE 92 OK 83 92 90 100 2.8-7.0 109/2.2=86, 115/3.8=61...(16) QE TYR 52 - QD PHE 392 far 2 92 3 - 2.9-42.5 Violated in 11 structures by 0.43 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.8 2.5=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.5-11.0 HE2 LYS 80 - QD PHE 92 far 0 100 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 1 out of 9 assignments used, quality = 0.53: HB VAL 88 + QD PHE 92 OK 53 100 65 81 2.2-7.4 2.1/2760=43, ~8233=32...(5) QB GLN 107 - QD PHE 92 far 7 65 10 - 4.9-17.1 QG GLU 99 - QD PHE 392 far 2 96 3 - 3.4-38.2 HG3 GLU 60 - QD PHE 92 far 2 63 3 - 5.3-10.5 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 6.2-10.5 QB GLN 107 - QD PHE 392 far 0 65 0 - 6.2-36.3 QG GLU 125 - QD PHE 392 far 0 78 0 - 6.4-32.0 QG GLU 99 - QD PHE 92 far 0 96 0 - 7.4-12.6 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 8.9-63.2 Violated in 12 structures by 1.00 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): 3 out of 18 assignments used, quality = 0.95: QB ALA 61 + QD PHE 92 OK 83 89 95 99 1.7-5.5 158/2.2=62, 1598/8289=39...(17) HB3 PRO 112 + QD PHE 92 OK 57 100 60 94 1.7-21.2 8266/8215=39...(15) HB2 LEU 93 + QD PHE 92 OK 32 83 43 90 2.2-6.3 3281/4.3=27, 3.1/149=25...(12) HB3 PRO 112 - QD PHE 392 far 7 100 8 - 2.8-59.4 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.1-21.9 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 5.4-53.0 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.7-17.9 HG LEU 118 - QD PHE 392 far 0 73 0 - 6.0-53.0 HG LEU 122 - QD PHE 392 far 0 73 0 - 6.1-51.2 HB3 GLU 125 - QD PHE 392 far 0 71 0 - 6.8-48.5 QB ALA 61 - QD PHE 392 far 0 89 0 - 7.1-35.3 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.3-22.0 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 7.5-58.3 QB ARG 46 - QD PHE 92 far 0 93 0 - 7.7-13.3 HG LEU 122 - QD PHE 92 far 0 73 0 - 7.7-13.2 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 8.0-13.4 HB3 ARG 103 - QD PHE 392 far 0 99 0 - 8.2-53.6 HB2 LEU 93 - QD PHE 392 far 0 83 0 - 8.7-58.7 Violated in 4 structures by 0.06 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 7 assignments used, quality = 0.95: QB ALA 115 + QD PHE 92 OK 82 99 85 98 2.0-15.7 1687=74, 1688/2.2=53...(21) HG LEU 62 + QD PHE 92 OK 72 83 88 99 1.9-5.1 2.1/147=54, 180/2.2=29...(22) QB ALA 115 - QD PHE 392 far 12 99 13 - 1.9-29.9 QB ALA 55 - QD PHE 392 far 0 83 0 - 5.4-36.1 QB ALA 55 - QD PHE 92 far 0 83 0 - 7.4-10.8 HG LEU 62 - QD PHE 392 far 0 83 0 - 8.6-60.1 Violated in 5 structures by 0.20 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 1.6-3.2 166/2.2=64, 2308=57...(34) QD1 LEU 73 - QD PHE 92 far 0 99 0 - 6.9-10.3 QD2 LEU 62 - QD PHE 392 far 0 100 0 - 8.0-34.1 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 1.9-4.3 165/2.2=70, 2.1/153=55...(31) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 6.5-33.2 Violated in 5 structures by 0.06 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 5 assignments used, quality = 0.93: QD1 LEU 65 + QD PHE 92 OK 82 83 100 99 1.7-3.9 8289=69, 2.1/2402=37...(22) QD2 LEU 93 + QD PHE 92 OK 62 73 98 87 2.0-4.3 3318/148=31, 3290/2.2=25...(13) QD2 LEU 93 - QD PHE 392 far 0 73 0 - 6.9-33.7 QD1 LEU 65 - QD PHE 392 far 0 83 0 - 9.4-31.9 Violated in 1 structures by 0.01 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 4 out of 17 assignments used, quality = 1.00: QG1 VAL 88 + QD PHE 92 OK 100 100 100 100 2.0-4.8 8196/147=56, 2.1/142=50...(22) HB3 LEU 96 + QD PHE 92 OK 63 95 68 99 2.2-6.4 3.1/148=52, 3.1/153=42...(21) QG2 ILE 100 + QD PHE 92 OK 44 99 48 93 2.3-9.2 1609/148=54, 3465/153=39...(14) QD1 LEU 93 + QD PHE 92 OK 42 63 73 93 2.4-5.6 2.1/149=36, ~3290=34...(15) QD2 LEU 118 - QD PHE 92 far 7 99 8 - 3.5-15.4 QD1 LEU 118 - QD PHE 92 poor 7 71 45 22 4.5-16.1 ~158=5, 8292/148=5...(6) QD1 ILE 100 - QD PHE 92 far 3 65 5 - 4.6-8.7 QD1 LEU 118 - QD PHE 392 far 2 71 3 - 4.2-27.3 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 5.5-29.6 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 5.9-31.1 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 6.2-26.6 QD1 LEU 93 - QD PHE 392 far 0 63 0 - 6.9-32.8 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.2-11.0 QG1 VAL 77 - QD PHE 92 far 0 100 0 - 8.3-18.9 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 9.1-61.6 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 9.8-32.7 Violated in 4 structures by 0.03 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.55: QG1 VAL 119 + QD PHE 92 OK 55 65 85 99 2.9-12.3 3973/2.2=54, 3319/148=45...(16) QG1 VAL 119 - QD PHE 392 far 5 65 8 - 1.6-29.3 QD1 LEU 68 - QD PHE 92 far 0 83 0 - 5.7-8.6 Violated in 10 structures by 1.02 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 18 assignments used, quality = 0.96: HB3 PRO 58 + QD PHE 92 OK 91 98 93 100 3.5-9.5 170/3.8=59, 159/2.2=55...(22) HB2 PRO 112 + QD PHE 92 OK 57 93 63 98 2.5-21.1 3752/147=52...(14) HG2 PRO 109 - QD PHE 92 poor 10 78 58 23 3.6-20.1 1685/1687=12, 159/2.2=7...(4) HB3 PRO 58 - QD PHE 392 far 10 98 10 - 4.0-58.2 HB2 PRO 112 - QD PHE 392 far 9 93 10 - 3.3-60.4 HG3 PRO 97 - QD PHE 92 far 9 90 10 - 5.2-10.0 QB GLN 59 - QD PHE 392 far 5 68 8 - 3.7-39.9 HG2 PRO 109 - QD PHE 392 far 4 78 5 - 5.4-54.1 QB GLN 105 - QD PHE 392 far 2 97 3 - 4.0-40.9 QB GLN 59 - QD PHE 92 far 2 68 3 - 4.0-9.0 HB2 GLN 101 - QD PHE 92 far 2 65 3 - 5.1-10.4 QB GLN 105 - QD PHE 92 far 0 97 0 - 5.8-14.5 QB GLU 114 - QD PHE 392 far 0 57 0 - 6.1-37.7 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.3-19.8 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 6.6-60.5 HB2 GLU 125 - QD PHE 392 far 0 71 0 - 8.0-48.1 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 8.7-57.5 HG3 PRO 98 - QD PHE 392 far 0 87 0 - 8.7-56.4 Violated in 12 structures by 0.38 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 2.5-5.6 2.1/148=87, 167/2.2=81...(27) QD2 LEU 96 - QD PHE 392 far 0 99 0 - 7.3-32.5 Violated in 3 structures by 0.10 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.76: HB2 PHE 92 + QE PHE 92 OK 76 83 100 92 4.4-4.5 4.4=62, 3.0/111=36...(9) HD2 ARG 66 - QE PHE 92 far 0 99 0 - 6.6-12.3 HB2 PHE 92 - QE PHE 392 far 0 83 0 - 8.5-57.8 Violated in 20 structures by 0.64 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.40: HD3 PRO 97 + QE PHE 92 OK 40 65 65 95 3.0-7.6 4.8/165=50, 4.8/167=47...(11) HD3 PRO 97 - QE PHE 392 far 2 65 3 - 5.5-61.2 QD ARG 124 - QE PHE 92 far 0 96 0 - 9.3-16.5 HD2 ARG 70 - QE PHE 92 far 0 85 0 - 9.8-16.7 QD ARG 124 - QE PHE 392 far 0 96 0 - 10.0-29.9 Violated in 13 structures by 0.95 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 14 assignments used, quality = 0.95: HB2 PRO 58 + QE PHE 92 OK 95 100 95 100 2.0-9.3 168/2.2=83, 2.3/110=64...(25) HB2 PRO 58 - QE PHE 392 far 10 100 10 - 3.5-59.7 QG GLN 105 - QE PHE 92 far 5 97 5 - 5.6-13.1 HG2 GLN 101 - QE PHE 92 far 5 92 5 - 4.3-8.9 QG GLN 105 - QE PHE 392 far 2 97 3 - 1.9-43.1 HG2 GLU 60 - QE PHE 92 far 2 89 3 - 3.9-9.1 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 6.1-62.2 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 7.2-23.1 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 7.3-58.3 HB2 PRO 98 - QE PHE 392 far 0 97 0 - 8.1-58.8 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 8.5-13.3 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 8.6-61.8 HB2 PRO 98 - QE PHE 92 far 0 97 0 - 9.7-13.9 HG2 GLU 67 - QE PHE 92 far 0 92 0 - 9.8-14.2 Violated in 1 structures by 0.37 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 3 out of 17 assignments used, quality = 0.98: HB VAL 119 + QE PHE 92 OK 86 98 88 100 3.2-12.5 2.1/163=82, 2.1/3977=61...(15) HG2 PRO 58 + QE PHE 92 OK 76 87 88 100 4.0-9.0 2.3/156=65, 2.3/159=51...(19) HG2 PRO 97 + QE PHE 92 OK 28 100 30 94 4.1-9.7 2.3/155=60, 3431/2.2=53...(9) HG2 PRO 58 - QE PHE 392 far 9 87 10 - 2.1-58.5 HB VAL 119 - QE PHE 392 far 7 98 8 - 3.5-57.0 QB GLN 107 - QE PHE 92 far 2 83 3 - 5.4-16.0 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 6.0-59.4 QB GLN 107 - QE PHE 392 far 0 83 0 - 6.1-38.1 QG GLU 54 - QE PHE 392 far 0 92 0 - 6.1-45.6 QG GLU 54 - QE PHE 92 far 0 92 0 - 6.5-11.4 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 6.9-22.3 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 7.1-10.1 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.4-11.4 QG GLU 125 - QE PHE 392 far 0 71 0 - 7.6-33.8 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 7.7-55.3 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 7.7-58.7 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 8.4-12.8 Violated in 9 structures by 0.15 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 19 assignments used, quality = 0.83: QB ALA 61 + QE PHE 92 OK 83 89 95 98 1.8-6.0 171/2.2=44, 1666=40...(18) HB3 PRO 112 - QE PHE 92 far 12 100 13 - 3.1-19.4 HG LEU 118 - QE PHE 92 poor 12 73 33 49 4.2-16.8 4.6/131=23, 1683/1688=13...(6) HB2 LEU 93 - QE PHE 92 far 6 83 8 - 3.6-8.1 HB3 PRO 112 - QE PHE 392 far 2 100 3 - 4.8-57.4 HG LEU 122 - QE PHE 392 far 2 73 3 - 4.1-53.2 HG LEU 118 - QE PHE 392 far 2 73 3 - 4.7-55.1 HB3 PRO 109 - QE PHE 392 far 2 73 3 - 4.8-55.1 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.1-20.9 HB3 ARG 103 - QE PHE 392 far 0 99 0 - 6.1-55.6 HG LEU 122 - QE PHE 92 far 0 73 0 - 6.6-12.0 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 6.6-12.3 QB ALA 61 - QE PHE 392 far 0 89 0 - 6.9-33.7 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.0-21.4 HB2 LEU 93 - QE PHE 392 far 0 83 0 - 7.0-56.7 HB3 GLU 113 - QE PHE 392 far 0 99 0 - 7.1-60.4 HB3 GLU 125 - QE PHE 392 far 0 71 0 - 8.0-50.6 QB ARG 46 - QE PHE 92 far 0 93 0 - 9.0-15.1 HB2 ARG 124 - QE PHE 392 far 0 95 0 - 9.2-46.7 Violated in 6 structures by 0.28 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 2 out of 17 assignments used, quality = 0.90: HB3 PRO 58 + QE PHE 92 OK 87 92 95 100 1.8-10.0 170/2.2=78, 1.8/156=70...(23) HG3 PRO 97 + QE PHE 92 OK 21 97 25 86 4.2-9.6 2.3/155=58, ~3431=38...(6) HB2 PRO 112 - QE PHE 92 far 17 99 18 - 3.7-19.4 HG2 PRO 109 - QE PHE 92 poor 11 90 43 28 3.4-19.0 1685/1688=15...(4) HB3 PRO 58 - QE PHE 392 far 9 92 10 - 2.4-60.2 HG2 PRO 109 - QE PHE 392 far 5 90 5 - 4.8-56.1 QB GLN 105 - QE PHE 392 far 2 100 3 - 3.1-42.7 HB2 PRO 112 - QE PHE 392 far 2 99 3 - 4.6-58.4 QB GLN 59 - QE PHE 392 far 2 83 3 - 5.4-41.7 QB GLN 59 - QE PHE 92 far 2 83 3 - 5.4-7.4 QB GLU 114 - QE PHE 392 far 0 73 0 - 5.6-39.6 QB GLU 114 - QE PHE 92 far 0 73 0 - 5.7-19.1 QB GLN 105 - QE PHE 92 far 0 100 0 - 6.5-13.9 HG3 PRO 98 - QE PHE 392 far 0 96 0 - 6.6-58.4 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 7.2-59.5 QG PRO 126 - QE PHE 92 far 0 78 0 - 9.0-18.4 HG3 PRO 98 - QE PHE 92 far 0 96 0 - 9.7-13.6 Violated in 2 structures by 0.18 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.68: QB ALA 95 + QE PHE 92 OK 68 98 73 95 3.5-6.4 3311/167=46, 1712/164=37...(14) QB ALA 95 - QE PHE 392 far 2 98 3 - 5.2-30.8 QB ALA 43 - QE PHE 92 far 0 96 0 - 9.2-15.9 QG ARG 48 - QE PHE 392 far 0 100 0 - 9.3-34.0 QG ARG 46 - QE PHE 92 far 0 68 0 - 9.4-16.2 HG2 LYS 80 - QE PHE 92 far 0 100 0 - 9.5-20.2 Violated in 20 structures by 1.25 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 116 + QE PHE 92 OK 81 90 90 100 2.8-13.9 176/2.2=70, 1657=54...(21) QG2 THR 56 - QE PHE 92 poor 17 83 30 68 3.9-7.7 1768/158=42, 1769/109=28...(4) QB ALA 116 - QE PHE 392 far 11 90 13 - 3.0-32.3 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.1-10.2 QG2 THR 56 - QE PHE 392 far 0 83 0 - 6.3-35.2 Violated in 14 structures by 1.34 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 119 + QE PHE 92 OK 90 100 90 100 1.6-11.1 3973=95, 174/2.2=67...(20) QG2 VAL 88 - QE PHE 92 far 16 90 18 - 4.2-8.1 QG1 VAL 119 - QE PHE 392 far 7 100 8 - 2.0-31.0 Violated in 5 structures by 0.66 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 2 out of 6 assignments used, quality = 0.82: QD1 LEU 65 + QE PHE 92 OK 68 92 75 98 2.7-5.4 8289/2.2=60, 2361/166=32...(17) QD2 LEU 93 + QE PHE 92 OK 43 60 85 85 2.0-5.1 3318/165=32, 149/2.2=30...(11) QD2 LEU 93 - QE PHE 392 far 0 60 0 - 5.2-32.1 QD1 LEU 84 - QE PHE 92 far 0 60 0 - 6.4-12.0 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 7.1-10.2 QD1 LEU 65 - QE PHE 392 far 0 92 0 - 8.9-30.3 Violated in 12 structures by 0.19 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 1.8-3.9 148/2.2=66, 3354=64...(24) QD1 LEU 96 - QE PHE 392 far 2 100 3 - 4.8-34.2 Violated in 2 structures by 0.02 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 2.1-4.0 147/2.2=72, 2309=51...(31) QD2 LEU 62 - QE PHE 392 far 0 100 0 - 8.1-32.5 QD1 LEU 73 - QE PHE 92 far 0 99 0 - 8.2-12.0 Violated in 2 structures by 0.02 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.8-4.5 3349=89, 2.1/165=78...(25) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 5.9-34.1 Violated in 5 structures by 0.06 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 11 assignments used, quality = 0.95: HB2 PRO 58 + HZ PHE 92 OK 95 100 95 100 1.6-10.9 1.8/170=73, 156/2.2=54...(19) HB2 PRO 58 - HZ PHE 392 far 5 100 5 - 3.6-80.4 QG GLN 105 - HZ PHE 392 far 2 97 3 - 1.8-59.6 HG2 GLU 60 - HZ PHE 92 far 2 89 3 - 4.5-10.7 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 5.9-81.3 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 6.2-10.0 QG GLN 105 - HZ PHE 92 far 0 97 0 - 6.8-14.4 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 8.4-25.3 HB2 PRO 98 - HZ PHE 392 far 0 97 0 - 8.6-79.3 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 9.4-80.6 HG2 GLU 114 - HZ PHE 392 far 0 100 0 - 9.7-77.9 Violated in 3 structures by 0.48 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 16 assignments used, quality = 0.97: HB VAL 119 + HZ PHE 92 OK 86 98 88 100 2.6-13.8 2.1/174=74, 2.1/181=68...(15) HG2 PRO 58 + HZ PHE 92 OK 78 87 90 100 3.1-10.3 2.3/170=69, 2.3/168=68...(15) HG2 PRO 97 - HZ PHE 92 far 15 100 15 - 3.9-11.7 HG2 PRO 58 - HZ PHE 392 far 9 87 10 - 3.8-79.1 HB VAL 119 - HZ PHE 392 far 5 98 5 - 2.8-77.3 HG2 PRO 97 - HZ PHE 392 far 0 100 0 - 6.3-80.0 QB GLN 107 - HZ PHE 92 far 0 83 0 - 6.9-17.3 QG GLU 54 - HZ PHE 392 far 0 92 0 - 7.4-62.9 QG GLU 54 - HZ PHE 92 far 0 92 0 - 7.7-12.8 QB GLN 107 - HZ PHE 392 far 0 83 0 - 8.0-56.1 HB2 LEU 89 - HZ PHE 392 far 0 95 0 - 8.6-73.2 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 9.0-25.0 QG GLU 125 - HZ PHE 392 far 0 71 0 - 9.2-51.2 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 9.4-12.4 HG3 GLU 114 - HZ PHE 392 far 0 98 0 - 9.8-78.1 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 9.9-13.8 Violated in 7 structures by 0.13 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 15 assignments used, quality = 0.85: HB3 PRO 58 + HZ PHE 92 OK 85 92 93 100 1.4-11.4 1.8/168=72, 2.3/116=48...(20) HG3 PRO 97 - HZ PHE 92 far 10 97 10 - 4.9-10.9 HB3 PRO 58 - HZ PHE 392 far 5 92 5 - 2.3-81.0 QB GLN 105 - HZ PHE 392 far 2 100 3 - 3.1-61.1 HG2 PRO 109 - HZ PHE 92 far 2 90 3 - 2.6-21.0 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 5.1-20.8 QB GLN 59 - HZ PHE 92 far 0 83 0 - 6.2-9.2 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 6.2-76.7 HG3 PRO 98 - HZ PHE 392 far 0 96 0 - 6.5-78.9 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 6.7-76.4 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.0-21.3 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 7.2-80.2 QB GLN 59 - HZ PHE 392 far 0 83 0 - 7.3-60.1 QB GLU 114 - HZ PHE 392 far 0 73 0 - 7.6-57.7 QB GLN 105 - HZ PHE 92 far 0 100 0 - 8.0-15.2 Violated in 3 structures by 0.51 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 18 assignments used, quality = 0.79: QB ALA 61 + HZ PHE 92 OK 79 89 90 99 3.2-7.2 158/2.2=77, 233/115=55...(12) HG LEU 118 - HZ PHE 92 poor 18 73 25 - 3.2-18.4 HB3 PRO 109 - HZ PHE 92 far 4 73 5 - 5.2-23.2 HB3 PRO 112 - HZ PHE 92 far 2 100 3 - 5.1-20.8 HB3 ARG 103 - HZ PHE 392 far 2 99 3 - 5.6-75.8 HG LEU 122 - HZ PHE 392 far 2 73 3 - 5.3-73.1 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 5.7-10.1 HG LEU 118 - HZ PHE 392 far 0 73 0 - 5.7-75.2 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 6.6-75.6 HG LEU 122 - HZ PHE 92 far 0 73 0 - 6.8-13.6 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 6.9-14.2 HB2 LEU 93 - HZ PHE 392 far 0 83 0 - 7.0-74.8 HB3 PRO 109 - HZ PHE 392 far 0 73 0 - 7.0-75.2 QB ALA 61 - HZ PHE 392 far 0 89 0 - 8.0-49.2 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.3-23.7 HB3 GLU 113 - HZ PHE 392 far 0 99 0 - 8.6-79.8 HB2 ARG 124 - HZ PHE 392 far 0 95 0 - 9.4-65.8 HB3 GLU 125 - HZ PHE 392 far 0 71 0 - 9.6-70.1 Violated in 13 structures by 0.70 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 119 + HZ PHE 92 OK 90 100 90 100 1.7-12.0 163/2.2=64, 2.1/181=61...(17) QG1 VAL 119 - HZ PHE 392 far 7 100 8 - 1.9-47.9 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 5.5-10.0 Violated in 4 structures by 0.76 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.74: QB ALA 116 + HZ PHE 92 OK 74 90 83 100 2.7-15.7 2.1/117=77, 162/2.2=56...(16) QB ALA 116 - HZ PHE 392 far 9 90 10 - 3.7-49.5 QG2 THR 56 - HZ PHE 92 far 2 83 3 - 4.9-9.3 QG2 THR 56 - HZ PHE 392 far 0 83 0 - 7.2-50.8 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.2-12.4 Violated in 13 structures by 1.46 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.96: QB ALA 115 + HZ PHE 92 OK 87 100 88 99 2.3-15.7 1688/2.2=82, 1687/3.8=60...(8) HG LEU 62 + HZ PHE 92 OK 67 92 75 98 2.6-7.0 ~166=49, ~8307=47...(12) QB ALA 115 - HZ PHE 392 far 10 100 10 - 3.0-48.7 QB ALA 55 - HZ PHE 92 far 0 71 0 - 7.1-11.0 QB ALA 55 - HZ PHE 392 far 0 71 0 - 7.7-54.8 Violated in 5 structures by 0.12 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.95: QB ALA 115 + QE PHE 92 OK 83 100 85 98 1.7-14.5 1688=66, 1687/2.2=54...(16) HG LEU 62 + QE PHE 92 OK 68 92 78 96 2.3-5.7 2.1/166=48, ~147=29...(15) QB ALA 115 - QE PHE 392 far 10 100 10 - 1.6-31.6 QB ALA 55 - QE PHE 392 far 0 71 0 - 5.7-37.8 QB ALA 55 - QE PHE 92 far 0 71 0 - 6.2-9.9 HG LEU 62 - QE PHE 392 far 0 92 0 - 9.2-60.5 Violated in 3 structures by 0.15 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.85: QG2 VAL 119 + HZ PHE 92 OK 85 97 88 100 1.5-11.1 2.1/174=75, 3977/2.2=50...(18) QG2 VAL 119 - HZ PHE 392 far 12 97 13 - 2.0-47.8 HG LEU 65 - HZ PHE 92 far 0 90 0 - 6.5-10.6 QD2 LEU 68 - HZ PHE 92 far 0 71 0 - 9.3-14.7 Violated in 5 structures by 0.83 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 2.7-4.7 165/2.2=85, 2.1/183=79...(13) QD1 LEU 96 - HZ PHE 392 far 5 100 5 - 4.2-49.7 Violated in 5 structures by 0.04 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.91: QD2 LEU 96 + HZ PHE 92 OK 91 93 98 100 2.2-5.3 2.1/182=67, 167/2.2=66...(12) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 6.5-49.8 Violated in 10 structures by 0.32 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.71: HD2 ARG 44 + HH2 TRP 72 OK 71 81 90 97 2.0-12.7 185/2.5=72, 1.8/200=45...(8) HD2 ARG 44 - HH2 TRP 372 far 2 81 3 - 5.5-75.5 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 6.7-13.2 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 7.1-12.2 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 7.9-11.1 Violated in 9 structures by 0.81 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.76: HD2 ARG 44 + HZ2 TRP 72 OK 76 83 93 99 2.2-14.1 1.8/186=70, 184/2.5=64...(11) HD2 ARG 44 - HZ2 TRP 372 far 2 83 3 - 4.1-74.9 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 7.4-10.6 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 7.6-13.2 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.9-11.4 Violated in 6 structures by 0.76 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.91: HD3 ARG 44 + HZ2 TRP 72 OK 91 100 93 99 1.9-13.1 1.8/185=65, 3.0/199=49...(13) HB2 CYS 69 - HZ2 TRP 72 poor 19 99 23 86 3.7-8.0 1.8/188=72, 200/2.5=25...(9) HG2 MET 83 - HZ2 TRP 72 far 5 93 5 - 4.2-8.8 HD3 ARG 44 - HZ2 TRP 372 far 2 100 3 - 2.6-73.5 HB3 ASP 37 - HZ2 TRP 72 far 0 57 0 - 8.0-24.4 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 9.3-13.2 Violated in 2 structures by 0.64 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.21: HB3 CYS 69 + HZ2 TRP 72 OK 21 68 63 50 4.1-7.0 ~200=17, 1.8/186=13...(6) QB GLU 90 - HZ2 TRP 72 far 17 97 18 - 4.5-7.2 HG3 GLN 64 - HZ2 TRP 372 far 0 100 0 - 10.0-74.9 Violated in 20 structures by 1.54 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 40 - HZ2 TRP 72 far 4 73 5 - 5.5-23.3 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 6.2-24.2 HG3 GLU 76 - HZ2 TRP 72 far 0 99 0 - 6.5-16.8 HB2 LEU 89 - HZ2 TRP 72 far 0 71 0 - 7.1-10.8 HG2 PRO 40 - HZ2 TRP 372 far 0 73 0 - 7.7-68.7 HB2 PRO 38 - HZ2 TRP 72 far 0 73 0 - 9.0-19.4 QG GLU 125 - HZ2 TRP 372 far 0 95 0 - 9.9-37.0 Violated in 20 structures by 2.31 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 4 out of 13 assignments used, quality = 0.98: HB2 LEU 86 + HZ2 TRP 72 OK 82 87 95 100 1.7-5.0 1.8/191=76, 3.1/194=55...(19) HG LEU 86 + HZ2 TRP 72 OK 74 76 98 100 1.9-5.1 2.1/194=67, 2.1/193=65...(21) HG LEU 87 + HZ2 TRP 72 OK 51 68 75 99 2.5-6.5 2.1/192=72, ~204=46...(14) QE MET 83 + HZ2 TRP 72 OK 23 98 30 77 3.7-7.5 2937/198=47, 1635/195=17...(10) QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 6.0-8.3 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.1-9.8 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 6.1-22.0 QB ARG 48 - HZ2 TRP 372 far 0 100 0 - 7.5-57.6 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 8.8-17.7 HB3 GLU 41 - HZ2 TRP 372 far 0 95 0 - 8.8-70.4 HB2 LEU 45 - HZ2 TRP 372 far 0 65 0 - 9.3-75.1 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 9.3-16.9 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 86 + HZ2 TRP 72 OK 99 100 100 99 2.0-5.3 3.1/194=54, 3.1/193=53...(16) ?HB3 LEU 73 - HZ2 TRP 72 far 4 84 5 - 5.0-7.4 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 7.2-10.5 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 7.6-12.0 Violated in 9 structures by 0.36 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ2 TRP 72 OK 100 100 100 100 1.5-4.3 204/2.5=78, 3134/198=50...(19) ?HB3 LEU 73 - HZ2 TRP 72 far 5 100 5 - 5.0-7.4 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 8.5-13.3 Violated in 3 structures by 0.09 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 86 + HZ2 TRP 72 OK 99 99 100 100 1.5-5.1 2.1/194=74, 3.1/191=64...(20) ?HB3 LEU 73 - HZ2 TRP 72 far 5 100 5 - 5.0-7.4 QG1 VAL 77 - HZ2 TRP 72 far 2 99 3 - 5.1-14.6 QG2 VAL 77 - HZ2 TRP 72 far 2 97 3 - 4.7-13.9 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 7.6-9.3 QQG VAL 104 - HZ2 TRP 72 far 0 73 0 - 9.5-19.5 QD1 LEU 122 - HZ2 TRP 372 far 0 65 0 - 9.6-32.2 Violated in 1 structures by 0.05 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.71: QD1 LEU 86 + HZ2 TRP 72 OK 71 71 100 100 1.7-3.9 2.1/193=70, 3.1/191=62...(19) ?HB3 LEU 73 - HZ2 TRP 72 far 5 92 5 - 5.0-7.4 Violated in 0 structures by 0.00 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 2.4-4.8 2.1/198=90, 3110/192=56...(25) HB3 ARG 44 + HZ2 TRP 72 OK 87 100 88 100 3.1-14.5 3.0/199=72, 3.6/185=67...(15) ?HB3 LEU 73 - HZ2 TRP 72 poor 9 41 23 - 5.0-7.4 HB3 ARG 44 - HZ2 TRP 372 far 2 100 3 - 5.4-72.7 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.2-3.3 207/2.5=64, 3134/192=56...(25) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.90: HG3 ARG 44 + HZ2 TRP 72 OK 90 97 93 99 2.6-16.0 3.0/185=65, 3.0/186=58...(17) HG3 ARG 44 - HZ2 TRP 372 far 2 97 3 - 2.9-75.4 Violated in 6 structures by 0.84 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.98: HD3 ARG 44 + HH2 TRP 72 OK 92 100 93 99 2.2-11.5 1.8/184=74, 186/2.5=63...(10) HB2 CYS 69 + HH2 TRP 72 OK 72 99 83 88 3.1-9.2 ~188=51, ~213=34...(9) HD3 ARG 44 - HH2 TRP 372 far 2 100 3 - 3.8-74.1 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 5.9-10.3 HB3 ASP 37 - HH2 TRP 72 far 0 57 0 - 7.2-22.1 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 7.2-11.1 Violated in 1 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.38: QB GLU 90 + HH2 TRP 72 OK 38 100 65 58 3.6-6.9 3204/120=33, 3205=25...(4) HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 7.4-12.1 HG3 GLN 64 - HH2 TRP 372 far 0 99 0 - 8.0-76.4 Violated in 19 structures by 1.64 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 89 - HH2 TRP 72 far 2 100 3 - 6.0-10.2 HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 6.4-21.0 HG3 GLU 85 - HH2 TRP 72 far 0 98 0 - 7.2-11.5 HB2 GLN 64 - HH2 TRP 72 far 0 92 0 - 8.6-16.9 HG3 GLU 76 - HH2 TRP 72 far 0 90 0 - 8.7-17.9 HG2 PRO 40 - HH2 TRP 372 far 0 100 0 - 9.4-69.3 HG3 GLU 67 - HH2 TRP 72 far 0 93 0 - 9.6-13.0 HB2 PRO 38 - HH2 TRP 72 far 0 100 0 - 9.6-19.2 HB2 GLN 64 - HH2 TRP 372 far 0 92 0 - 9.7-76.8 Violated in 20 structures by 2.49 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 3 out of 10 assignments used, quality = 0.92: HG LEU 87 + HH2 TRP 72 OK 66 68 98 100 1.8-5.5 2.1/204=91, 2.1/205=77...(14) HG LEU 86 + HH2 TRP 72 OK 60 76 80 99 2.4-6.1 ~194=43, ~193=42...(18) HB2 LEU 86 + HH2 TRP 72 OK 39 87 45 99 1.9-6.8 ~191=49, ~194=33...(18) QB ARG 48 - HH2 TRP 72 poor 14 100 23 64 4.8-10.3 4.0/134=43, 2.2/1982=22...(4) QE MET 83 - HH2 TRP 72 far 7 98 8 - 5.2-8.7 QB LEU 84 - HH2 TRP 72 far 2 65 3 - 5.6-8.4 QB ARG 48 - HH2 TRP 372 far 0 100 0 - 6.1-58.2 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 6.4-19.8 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 7.7-14.8 HB2 LEU 45 - HH2 TRP 372 far 0 65 0 - 9.1-73.1 Violated in 1 structures by 0.03 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 1.9-3.6 3090=61, 2.1/205=48...(15) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 6.3-11.5 Violated in 4 structures by 0.10 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 2.1-4.6 2.1/204=86, 3133/207=46...(19) ?HB3 LEU 73 - HH2 TRP 72 far 2 95 3 - 5.1-8.1 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 5.8-13.2 QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 5.8-7.8 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.2-9.2 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 6.5-10.0 QD2 LEU 45 - HH2 TRP 372 far 0 97 0 - 7.1-44.8 Violated in 14 structures by 0.35 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HH2 TRP 72 OK 96 96 100 100 2.6-5.2 2.1/207=82, 3110/204=59...(18) HB3 ARG 44 + HH2 TRP 72 OK 84 100 88 96 1.9-12.7 3.6/184=58, ~199=38...(12) ?HB3 LEU 73 - HH2 TRP 72 far 2 41 5 - 5.1-8.1 HB3 ARG 44 - HH2 TRP 372 far 0 100 0 - 6.6-73.3 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.6-4.4 198/2.5=69, 3134/204=68...(21) Violated in 8 structures by 0.08 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.27: ?HB3 LEU 73 + HE3 TRP 72 OK 27 100 28 97 4.1-6.9 2555/123=64, 1894/211=59...(6) QD2 LEU 68 - HE3 TRP 72 far 14 90 15 - 3.5-8.4 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 6.6-11.3 Violated in 20 structures by 1.80 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 3 out of 6 assignments used, quality = 0.86: QD1 LEU 87 + HE3 TRP 72 OK 69 76 93 99 2.0-5.4 2.1/8228=59, 216/2.5=45...(12) HG LEU 73 + HE3 TRP 72 OK 45 60 75 99 3.5-6.3 2.1/211=68, 3.0/208=61...(13) ?HB3 LEU 73 + HE3 TRP 72 OK 20 96 28 77 4.1-6.9 2636/122=25, 2556/123=22...(7) QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.7-7.6 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.2-10.2 QD2 LEU 89 - HE3 TRP 72 far 0 71 0 - 9.9-12.7 Violated in 8 structures by 0.07 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.7-5.3 2.1/211=71, 3.1/208=61...(15) HB3 ARG 44 + HE3 TRP 72 OK 59 99 83 73 3.3-10.0 217/2.5=24, 1825/125=20...(8) ?HB3 LEU 73 - HE3 TRP 72 poor 11 40 28 - 4.1-6.9 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 6.2-73.1 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.3-11.9 Violated in 4 structures by 0.10 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 3.3-5.1 218/2.5=66, 3.1/208=63...(15) Violated in 18 structures by 0.36 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.27: HB2 TRP 72 + HZ3 TRP 72 OK 27 100 28 98 4.8-6.1 1.8/214=73, 122/2.5=61...(8) Violated in 20 structures by 1.55 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.82: HA CYS 69 + HZ3 TRP 72 OK 82 90 95 95 2.1-6.6 123/2.5=73, 2637/214=42...(8) Violated in 6 structures by 0.32 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.79: HB3 TRP 72 + HZ3 TRP 72 OK 79 100 80 99 4.8-5.9 1.8/212=79, 124/2.5=72...(11) QB PRO 40 - HZ3 TRP 72 far 6 57 10 - 4.2-15.6 QB PRO 40 - HZ3 TRP 372 far 0 57 0 - 7.7-52.7 HD3 ARG 78 - HZ3 TRP 72 far 0 99 0 - 8.5-18.5 HB2 ASP 37 - HZ3 TRP 72 far 0 68 0 - 9.1-22.1 Violated in 20 structures by 1.20 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 100 100 100 100 1.9-4.1 204/2.4=80, 8228/2.5=60...(15) ?HB3 LEU 73 - HZ3 TRP 72 far 2 100 3 - 4.6-8.2 HG LEU 65 - HZ3 TRP 72 far 2 76 3 - 4.9-10.5 Violated in 2 structures by 0.04 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.85: QD1 LEU 87 + HZ3 TRP 72 OK 76 76 100 100 1.8-4.8 2.1/215=74, ~204=49...(12) HG LEU 73 + HZ3 TRP 72 OK 39 60 65 99 4.2-6.2 2.1/218=66, ~207=41...(18) ?HB3 LEU 73 - HZ3 TRP 72 far 2 96 3 - 4.6-8.2 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.6-8.8 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.9-7.9 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 8.0-11.1 Violated in 11 structures by 0.16 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.9-5.2 2.1/218=76, 3110/215=57...(17) HB3 ARG 44 + HZ3 TRP 72 OK 59 97 85 72 2.2-10.4 206/2.4=31, 210/2.5=27...(7) ?HB3 LEU 73 - HZ3 TRP 72 far 2 40 5 - 4.6-8.2 HB3 ARG 44 - HZ3 TRP 372 far 0 97 0 - 6.9-73.5 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 7.7-10.6 Violated in 3 structures by 0.05 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 3.0-5.1 207/2.4=70, 211/2.5=66...(17) Violated in 19 structures by 0.52 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 2.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.98: HB3 TRP 72 + HD1 TRP 72 OK 93 97 100 95 2.6-3.9 3.9=59, 3.0/50=54...(10) QB PRO 40 + HD1 TRP 72 OK 76 89 90 96 1.7-18.3 2.2/221=59, 2.2/51=55...(10) QB PRO 40 - HD1 TRP 372 far 2 89 3 - 3.8-52.4 HD3 ARG 78 - HD1 TRP 72 far 2 85 3 - 4.3-18.0 HA ARG 44 - HD1 TRP 72 far 2 83 3 - 3.0-14.0 HA ARG 44 - HD1 TRP 372 far 0 83 0 - 5.6-74.7 Violated in 1 structures by 0.03 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.58: HG2 PRO 40 + HD1 TRP 72 OK 58 76 90 85 2.8-23.0 1.8/222=54, 3.8/51=40...(5) HG3 GLU 76 - HD1 TRP 72 far 5 99 5 - 2.7-15.3 HG2 GLU 41 - HD1 TRP 72 far 3 68 5 - 2.0-24.7 HG2 PRO 40 - HD1 TRP 372 far 2 76 3 - 3.8-70.4 HG2 GLU 41 - HD1 TRP 372 far 0 68 0 - 8.2-72.2 Violated in 16 structures by 1.60 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.91: HG3 PRO 40 + HD1 TRP 72 OK 91 99 93 99 2.6-22.6 1.8/221=91, 2.2/1567=58...(4) QB PRO 75 - HD1 TRP 72 far 9 90 10 - 4.7-10.3 HG3 PRO 40 - HD1 TRP 372 far 2 99 3 - 4.2-69.5 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 9.1-12.3 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.3-22.0 Violated in 7 structures by 1.30 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 10 assignments used, quality = 0.41: QB ALA 43 + HD1 TRP 72 OK 41 95 45 97 2.9-13.4 1651=55, 1632/50=44...(12) ?HB3 LEU 73 - HD1 TRP 72 far 1 45 3 - 4.6-6.2 QB ALA 43 - HD1 TRP 372 far 0 95 0 - 6.9-45.4 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 7.4-15.8 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 7.5-12.4 QG ARG 46 - HD1 TRP 372 far 0 71 0 - 7.6-59.5 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.9-17.9 HG2 LYS 80 - HD1 TRP 72 far 0 100 0 - 8.2-14.6 HG LEU 45 - HD1 TRP 372 far 0 99 0 - 9.1-78.9 QG ARG 48 - HD1 TRP 372 far 0 100 0 - 9.7-57.0 Violated in 19 structures by 2.08 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.39: QD2 LEU 86 + HD1 TRP 72 OK 39 93 43 98 4.2-7.6 2.1/225=74, 259/2.6=44...(9) ?HB3 LEU 73 - HD1 TRP 72 poor 19 100 50 39 4.6-6.2 8187/227=22, 259/2.6=17 QG1 VAL 77 - HD1 TRP 72 far 10 100 10 - 2.6-14.8 QG2 VAL 77 - HD1 TRP 72 far 9 87 10 - 4.1-13.8 QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 9.1-11.9 Violated in 20 structures by 1.71 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.67: QD1 LEU 86 + HD1 TRP 72 OK 67 97 70 98 4.0-6.3 3068/227=52, 260/2.6=51...(10) Violated in 20 structures by 1.19 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.73: QD1 LEU 73 + HD1 TRP 72 OK 59 73 83 98 3.2-6.0 2.1/227=70, ~262=34...(16) HB3 ARG 44 + HD1 TRP 72 OK 33 97 35 97 3.5-14.5 4.0/54=49, 4.7/648=33...(15) ?HB3 LEU 73 - HD1 TRP 72 poor 7 43 55 32 4.6-6.2 1777/227=17, 283/5.8=9...(4) HB3 ARG 44 - HD1 TRP 372 far 2 97 3 - 4.8-73.9 Violated in 12 structures by 0.43 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HD1 TRP 72 OK 99 99 100 100 2.7-4.7 3068/225=64, 1786=55...(15) Violated in 1 structures by 0.03 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 10 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 2.1-5.1 241/2.2=81, 3414/240=52...(22) HD3 PRO 97 - QE TYR 352 far 17 96 18 - 3.1-63.6 QD ARG 103 - QE TYR 352 far 5 100 5 - 5.1-38.9 HB2 PHE 50 - QE TYR 352 far 2 97 3 - 4.9-54.7 QD ARG 103 - QE TYR 52 far 0 100 0 - 5.9-11.1 QD ARG 124 - QE TYR 52 far 0 65 0 - 5.9-16.6 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 8.5-10.6 HD2 ARG 108 - QE TYR 52 far 0 76 0 - 8.7-19.2 HB2 PHE 47 - QE TYR 352 far 0 71 0 - 9.1-50.5 QD ARG 124 - QE TYR 352 far 0 65 0 - 9.7-32.4 Violated in 2 structures by 0.09 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 1 out of 4 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...(16) QB TYR 52 - QE TYR 352 far 5 100 5 - 2.6-43.1 HB2 ASP 120 - QE TYR 52 far 2 71 3 - 4.2-14.4 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 6.1-58.3 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 8 assignments used, quality = 0.80: HB2 PRO 58 + QE TYR 52 OK 80 95 85 100 3.5-5.5 2.3/46=77, 2131/238=44...(17) HG2 GLU 60 - QE TYR 52 far 8 100 8 - 5.2-8.7 HB2 PRO 98 - QE TYR 352 far 5 99 5 - 2.8-61.1 HG2 GLU 60 - QE TYR 352 far 3 100 3 - 5.0-62.6 QG GLN 105 - QE TYR 352 far 2 99 3 - 4.5-43.7 HB2 PRO 58 - QE TYR 352 far 0 95 0 - 7.2-62.0 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 8.2-12.2 QG GLN 105 - QE TYR 52 far 0 99 0 - 8.5-13.5 Violated in 18 structures by 0.82 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 3 out of 15 assignments used, quality = 0.95: HG2 PRO 97 + QE TYR 52 OK 86 99 88 98 2.0-5.1 243/2.2=49, 2.3/228=39...(20) HB VAL 119 + QE TYR 52 OK 51 99 58 90 2.4-12.0 2.1/238=57, ~250=28...(12) QG GLU 54 + QE TYR 52 OK 32 93 38 91 3.3-6.6 2190=51, 3.4/2183=37...(8) HG2 PRO 97 - QE TYR 352 poor 20 99 20 - 1.5-61.7 HG2 PRO 58 - QE TYR 52 far 13 89 15 - 3.4-6.6 QG GLU 54 - QE TYR 352 far 5 93 5 - 2.5-46.7 HG2 PRO 58 - QE TYR 352 far 0 89 0 - 5.3-61.0 HB VAL 119 - QE TYR 352 far 0 99 0 - 5.6-59.3 QG GLU 125 - QE TYR 52 far 0 68 0 - 7.6-16.3 HB2 GLN 64 - QE TYR 352 far 0 100 0 - 8.1-56.5 QG GLU 125 - QE TYR 352 far 0 68 0 - 8.5-36.0 QB GLN 107 - QE TYR 52 far 0 81 0 - 8.9-14.8 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 8.9-11.5 HB2 PRO 38 - QE TYR 52 far 0 97 0 - 9.4-29.3 QB GLN 107 - QE TYR 352 far 0 81 0 - 9.7-40.1 Violated in 8 structures by 0.29 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 3 out of 16 assignments used, quality = 0.85: HB3 PRO 97 + QE TYR 52 OK 50 96 55 95 2.1-6.7 3.0/228=39, 2.3/231=34...(14) HB3 PRO 58 + QE TYR 52 OK 48 63 78 99 2.0-6.3 2.3/46=64, 1.8/230=59...(20) QB GLU 54 + QE TYR 52 OK 44 60 78 94 2.5-6.3 2.1/2190=53, 2.5/2183=52...(9) HB3 PRO 97 - QE TYR 352 far 17 96 18 - 1.9-62.5 HB2 GLN 101 - QE TYR 352 far 7 97 8 - 2.9-61.7 QB GLU 54 - QE TYR 352 far 5 60 8 - 2.1-46.9 QB GLU 99 - QE TYR 352 far 2 100 3 - 2.4-40.8 HG3 GLN 101 - QE TYR 352 far 2 99 3 - 4.0-63.4 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 5.7-9.7 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 5.7-9.3 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.1-9.8 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 6.5-62.6 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 7.0-18.5 QG PRO 38 - QE TYR 52 far 0 100 0 - 7.9-26.2 QG PRO 126 - QE TYR 52 far 0 81 0 - 8.2-18.1 HB2 GLU 125 - QE TYR 352 far 0 96 0 - 9.1-52.7 Violated in 8 structures by 0.21 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 15 assignments used, quality = 0.89: QB ALA 61 + QE TYR 52 OK 89 96 95 98 2.5-3.7 244/2.2=61, 1664=47...(16) HB3 ARG 103 - QE TYR 352 far 2 97 3 - 4.0-57.9 HG LEU 122 - QE TYR 52 far 2 60 3 - 4.3-11.9 HG LEU 122 - QE TYR 352 far 2 60 3 - 4.3-55.6 QB ALA 61 - QE TYR 352 far 0 96 0 - 4.9-34.3 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 5.1-11.7 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 5.7-16.7 HB2 LEU 93 - QE TYR 352 far 0 71 0 - 6.6-57.4 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 6.7-17.2 HB3 PRO 109 - QE TYR 52 far 0 85 0 - 6.9-17.6 HG LEU 118 - QE TYR 52 far 0 60 0 - 7.1-15.5 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 8.4-11.2 HB3 PRO 112 - QE TYR 352 far 0 100 0 - 8.6-58.0 HG LEU 118 - QE TYR 352 far 0 60 0 - 8.9-57.4 QB ARG 46 - QE TYR 52 far 0 85 0 - 9.9-16.2 Violated in 17 structures by 0.33 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.71: HG12 ILE 100 + QE TYR 52 OK 63 68 93 99 1.6-5.3 2.1/3485=77, ~3486=46...(15) QB ALA 95 + QE TYR 52 OK 22 98 23 99 5.0-7.0 246/2.2=80, 1713/229=60...(9) HG12 ILE 100 - QE TYR 352 far 5 68 8 - 2.1-62.0 QB ALA 95 - QE TYR 352 far 2 98 3 - 1.9-31.5 QG ARG 48 - QE TYR 352 far 0 92 0 - 8.0-34.7 QG ARG 66 - QE TYR 52 far 0 96 0 - 8.3-11.2 QB ALA 43 - QE TYR 52 far 0 99 0 - 9.4-17.1 Violated in 6 structures by 0.29 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.47: QB ALA 55 + QE TYR 52 OK 47 100 50 94 5.1-7.1 4.5/2183=50, 247/2.2=46...(7) QB ALA 115 - QE TYR 52 far 11 73 15 - 4.9-12.1 QB ALA 55 - QE TYR 352 far 7 100 8 - 3.2-39.5 QB ALA 102 - QE TYR 352 far 4 89 5 - 1.9-33.1 QB ALA 115 - QE TYR 352 far 0 73 0 - 6.9-33.5 QB ALA 102 - QE TYR 52 far 0 89 0 - 7.4-10.3 Violated in 20 structures by 1.72 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.95: QG2 THR 56 + QE TYR 52 OK 95 100 95 100 2.2-5.6 1768/233=68, 1769=65...(15) QG2 THR 56 - QE TYR 352 far 5 100 5 - 4.6-35.8 HG3 GLN 91 - QE TYR 52 far 0 100 0 - 8.0-13.8 HG3 GLN 91 - QE TYR 352 far 0 100 0 - 9.1-55.8 Violated in 8 structures by 0.44 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 3 out of 16 assignments used, quality = 0.99: QD1 ILE 100 + QE TYR 52 OK 90 97 95 98 1.7-5.3 3485=61, 3486/2.2=44...(14) QG2 ILE 100 + QE TYR 52 OK 81 98 85 97 1.8-5.8 3465/240=45, 3.0/3485=44...(14) HB3 LEU 96 + QE TYR 52 OK 22 60 40 91 2.5-6.7 3.1/240=48, 3.1/239=34...(8) QG2 ILE 100 - QE TYR 352 far 17 98 18 - 2.0-34.7 QD1 ILE 100 - QE TYR 352 far 17 97 18 - 1.8-33.2 QD1 LEU 122 - QE TYR 52 far 8 78 10 - 4.5-9.2 QQG VAL 104 - QE TYR 52 far 6 85 8 - 4.5-8.3 QD1 LEU 122 - QE TYR 352 far 4 78 5 - 1.8-30.6 QD2 LEU 122 - QE TYR 352 far 4 76 5 - 3.3-29.1 HB3 LEU 96 - QE TYR 352 far 2 60 3 - 4.2-60.7 QQG VAL 104 - QE TYR 352 far 0 85 0 - 4.9-20.9 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.0-9.8 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 5.2-10.0 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 5.4-12.8 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 7.4-31.6 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 7.8-30.2 Violated in 8 structures by 0.17 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.76: QG2 VAL 119 + QE TYR 52 OK 76 98 78 100 1.7-8.9 8189=85, 250/2.2=59...(19) QG2 VAL 119 - QE TYR 352 far 10 98 10 - 3.2-32.8 HG LEU 65 - QE TYR 352 far 0 100 0 - 7.0-55.4 HG LEU 65 - QE TYR 52 far 0 100 0 - 7.1-10.6 QD2 LEU 68 - QE TYR 52 far 0 99 0 - 9.8-13.1 Violated in 13 structures by 1.07 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QE TYR 52 OK 95 100 95 100 3.7-6.7 2.1/240=92, 251/2.2=78...(17) QD1 LEU 96 - QE TYR 352 far 12 100 13 - 3.9-34.8 Violated in 5 structures by 0.16 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 100 100 100 100 1.7-4.5 252/2.2=73, 3346=62...(25) QD2 LEU 96 - QE TYR 352 far 10 100 10 - 2.3-34.8 Violated in 6 structures by 0.12 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 10 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 1.8-3.9 2.3/243=61, 228/2.2=55...(18) HD3 PRO 97 - QD TYR 352 far 10 99 10 - 4.4-61.6 QD ARG 103 - QD TYR 352 far 0 100 0 - 5.9-37.1 QD ARG 124 - QD TYR 52 far 0 81 0 - 6.3-17.6 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 6.5-56.6 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 6.5-8.5 QD ARG 103 - QD TYR 52 far 0 100 0 - 6.6-11.6 HD2 ARG 108 - QD TYR 52 far 0 60 0 - 8.0-20.5 QD ARG 124 - QD TYR 352 far 0 81 0 - 8.7-30.7 QD ARG 46 - QD TYR 52 far 0 96 0 - 9.1-16.3 Violated in 4 structures by 0.06 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.3 2.1=100 QB TYR 52 - QD TYR 352 far 2 100 3 - 4.0-44.8 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 4.4-15.0 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 6.4-56.3 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 1 out of 17 assignments used, quality = 0.84: HG2 PRO 97 + QD TYR 52 OK 84 100 85 98 3.0-4.9 2.3/241=54, 1.8/245=38...(18) QG GLU 54 - QD TYR 52 poor 18 83 25 88 2.3-6.7 2190/2.2=41, 2191=32...(9) QG GLU 54 - QD TYR 352 far 10 83 13 - 3.6-46.1 HG2 PRO 97 - QD TYR 352 far 10 100 10 - 3.3-59.7 HB VAL 119 - QD TYR 52 far 7 93 8 - 4.1-12.2 HG2 PRO 58 - QD TYR 52 far 2 76 3 - 3.3-7.6 HB VAL 119 - QD TYR 352 far 0 93 0 - 4.9-57.3 HG2 PRO 58 - QD TYR 352 far 0 76 0 - 6.5-58.9 QG GLU 125 - QD TYR 352 far 0 83 0 - 6.6-34.2 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.2-10.1 HB2 GLN 64 - QD TYR 352 far 0 100 0 - 7.8-58.4 HB2 PRO 38 - QD TYR 52 far 0 89 0 - 7.8-27.7 QG GLU 125 - QD TYR 52 far 0 83 0 - 8.5-17.1 QB GLN 107 - QD TYR 52 far 0 92 0 - 9.3-15.5 HB2 PRO 126 - QD TYR 352 far 0 63 0 - 9.7-47.0 HB2 PRO 126 - QD TYR 52 far 0 63 0 - 9.8-22.0 QB GLN 107 - QD TYR 352 far 0 92 0 - 9.9-38.2 Violated in 19 structures by 0.84 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 15 assignments used, quality = 0.89: QB ALA 61 + QD TYR 52 OK 89 96 98 96 1.8-3.9 233/2.2=56, 1665=48...(14) QB ALA 61 - QD TYR 352 far 2 96 3 - 4.1-35.9 HB3 ARG 103 - QD TYR 352 far 0 97 0 - 6.1-55.8 HG LEU 122 - QD TYR 52 far 0 60 0 - 6.3-13.4 HG LEU 122 - QD TYR 352 far 0 60 0 - 6.4-53.6 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 6.4-17.1 HB2 ARG 124 - QD TYR 52 far 0 99 0 - 6.7-18.4 HB2 LEU 93 - QD TYR 352 far 0 71 0 - 6.7-59.3 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 6.9-12.4 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 7.2-59.9 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.4-10.5 QB ARG 46 - QD TYR 52 far 0 85 0 - 8.0-14.4 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.4-15.8 HB3 PRO 109 - QD TYR 52 far 0 85 0 - 8.4-18.0 HG LEU 118 - QD TYR 352 far 0 60 0 - 8.8-55.3 Violated in 2 structures by 0.07 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 20 assignments used, quality = 0.93: HG3 PRO 97 + QD TYR 52 OK 83 99 85 100 3.9-5.5 1.8/243=65, 2.3/241=61...(17) HB3 PRO 58 + QD TYR 52 OK 57 89 65 99 3.5-7.2 2.3/42=58, ~230=39...(17) HG3 PRO 97 - QD TYR 352 far 10 99 10 - 3.5-59.9 QB GLN 105 - QD TYR 352 far 0 100 0 - 5.4-42.8 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 5.9-58.8 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 6.4-17.5 QB GLN 59 - QD TYR 52 far 0 87 0 - 6.7-8.4 HB3 PRO 38 - QD TYR 52 far 0 96 0 - 7.0-26.7 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 7.0-60.9 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 7.3-16.7 HB3 PRO 58 - QD TYR 352 far 0 89 0 - 7.3-60.6 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 7.6-10.6 QB GLN 105 - QD TYR 52 far 0 100 0 - 7.8-13.3 QB GLN 59 - QD TYR 352 far 0 87 0 - 8.9-42.1 HG3 PRO 40 - QD TYR 52 far 0 85 0 - 9.2-23.6 HG2 PRO 109 - QD TYR 352 far 0 93 0 - 9.5-56.3 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 9.7-16.8 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 9.9-52.7 QB GLU 114 - QD TYR 52 far 0 78 0 - 9.9-17.8 QG PRO 126 - QD TYR 52 far 0 73 0 - 9.9-19.1 Violated in 18 structures by 0.60 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.94: QB ALA 95 + QD TYR 52 OK 94 100 95 99 3.2-5.2 1713/2.1=70, 8166/41=55...(9) QB ALA 95 - QD TYR 352 far 5 100 5 - 3.6-33.0 QG ARG 48 - QD TYR 352 far 0 98 0 - 7.1-36.4 QG ARG 66 - QD TYR 52 far 0 87 0 - 7.6-11.4 QB ALA 43 - QD TYR 52 far 0 100 0 - 7.7-15.5 QG ARG 66 - QD TYR 352 far 0 87 0 - 8.8-41.9 Violated in 18 structures by 0.59 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 1 out of 7 assignments used, quality = 0.21: QB ALA 55 + QD TYR 52 OK 21 90 25 95 5.5-7.1 3.6/63=57, 2077/2088=51...(6) QB ALA 55 - QD TYR 352 far 7 90 8 - 2.6-38.3 QB ALA 102 - QD TYR 352 far 5 100 5 - 3.5-31.4 QB ALA 102 - QD TYR 52 far 0 100 0 - 8.2-10.1 QB ALA 42 - QD TYR 52 far 0 99 0 - 8.4-18.4 HB3 LEU 118 - QD TYR 52 far 0 89 0 - 8.9-15.4 HB3 LEU 118 - QD TYR 352 far 0 89 0 - 9.9-53.5 Violated in 20 structures by 1.86 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 1.7-5.1 2.1/44=89, 236/2.2=78...(12) HB3 LEU 62 - QD TYR 52 far 5 68 8 - 5.0-9.3 QG2 THR 56 - QD TYR 352 far 2 100 3 - 5.7-37.4 HB3 LEU 62 - QD TYR 352 far 2 68 3 - 5.8-61.4 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 6.1-12.5 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 9.6-57.6 Violated in 8 structures by 0.19 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 3 out of 14 assignments used, quality = 0.95: QG2 ILE 100 + QD TYR 52 OK 70 100 73 97 2.3-6.3 3465/252=52, 1609/251=41...(11) HB3 LEU 96 + QD TYR 52 OK 65 78 85 98 1.6-5.6 3.1/252=54, 3.1/251=39...(12) QD1 ILE 100 + QD TYR 52 OK 48 87 58 96 2.8-5.8 3485/2.2=47, 3486=47...(10) QD1 ILE 100 - QD TYR 352 far 15 87 18 - 3.2-31.5 QG2 ILE 100 - QD TYR 352 far 12 100 13 - 1.6-33.0 QG1 VAL 88 - QD TYR 52 far 2 98 3 - 4.4-9.8 QQG VAL 104 - QD TYR 52 far 2 68 3 - 4.6-8.5 QD1 LEU 122 - QD TYR 352 far 2 60 3 - 3.8-28.9 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 5.2-62.6 QQG VAL 104 - QD TYR 352 far 0 68 0 - 5.6-19.4 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 5.9-9.5 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 6.3-33.2 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 6.3-13.5 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 9.0-28.5 Violated in 7 structures by 0.17 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.56: QG2 VAL 119 + QD TYR 52 OK 56 98 58 99 3.2-8.4 238/2.2=74, 1753/252=56...(12) QG2 VAL 119 - QD TYR 352 far 7 98 8 - 3.6-31.1 HG LEU 65 - QD TYR 52 far 2 100 3 - 5.1-9.4 HG LEU 65 - QD TYR 352 far 0 100 0 - 6.5-57.3 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 8.3-11.9 QD2 LEU 87 - QD TYR 52 far 0 68 0 - 9.8-13.4 Violated in 19 structures by 1.92 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QD TYR 52 OK 95 100 95 100 3.5-5.8 2.1/252=92, 239/2.2=67...(13) QD1 LEU 96 - QD TYR 352 far 5 100 5 - 4.4-35.1 Violated in 9 structures by 0.20 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD TYR 52 OK 99 100 100 99 1.6-3.9 240/2.2=57, 8179/2.1=46...(17) QD2 LEU 96 - QD TYR 352 far 7 100 8 - 2.3-34.4 Violated in 9 structures by 0.15 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 3 assignments used, quality = 0.00: HA CYS 49 - HE1 HIS 51 far 15 100 15 - 4.3-12.2 HA PRO 38 - HE1 HIS 51 far 2 96 3 - 2.8-29.2 HA CYS 49 - HE1 HIS 351 far 0 100 0 - 8.5-78.8 Violated in 19 structures by 5.07 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 21 assignments used, quality = 0.00: HD2 PRO 97 - HE1 HIS 51 far 17 97 18 - 5.6-12.2 HA GLU 54 - HE1 HIS 351 far 7 73 10 - 4.7-80.4 HA3 GLY 94 - HE1 HIS 51 far 6 85 8 - 5.8-16.2 HD3 PRO 98 - HE1 HIS 51 far 6 63 10 - 5.0-16.6 HA GLU 54 - HE1 HIS 51 far 6 73 8 - 4.7-14.7 HA3 GLY 94 - HE1 HIS 351 far 4 85 5 - 3.5-84.0 HA GLU 113 - HE1 HIS 351 far 2 98 3 - 4.9-78.2 HD3 PRO 58 - HE1 HIS 351 far 2 99 3 - 6.7-77.4 HA ARG 48 - HE1 HIS 51 far 2 65 3 - 6.4-14.1 HA ARG 66 - HE1 HIS 351 far 0 99 0 - 6.9-80.4 HA LEU 62 - HE1 HIS 351 far 0 68 0 - 6.9-82.1 HD2 PRO 126 - HE1 HIS 351 far 0 92 0 - 7.0-65.7 HD3 PRO 112 - HE1 HIS 351 far 0 100 0 - 7.8-80.2 HA ARG 48 - HE1 HIS 351 far 0 65 0 - 8.1-78.0 HD3 PRO 98 - HE1 HIS 351 far 0 63 0 - 8.3-76.9 HA GLU 81 - HE1 HIS 351 far 0 68 0 - 8.4-81.6 HA ARG 66 - HE1 HIS 51 far 0 99 0 - 9.1-18.5 HA LYS 80 - HE1 HIS 351 far 0 89 0 - 9.3-78.3 HD2 PRO 97 - HE1 HIS 351 far 0 97 0 - 9.7-79.2 HD3 PRO 58 - HE1 HIS 51 far 0 99 0 - 9.7-17.4 HA LEU 62 - HE1 HIS 51 far 0 68 0 - 9.8-14.4 Violated in 12 structures by 1.03 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 6 assignments used, quality = 0.00: HB2 CYS 49 - HE1 HIS 51 far 5 95 5 - 5.3-12.1 HD2 ARG 66 - HE1 HIS 351 far 2 100 3 - 5.3-81.4 HD2 ARG 66 - HE1 HIS 51 far 0 100 0 - 7.5-19.4 HB2 CYS 49 - HE1 HIS 351 far 0 95 0 - 8.1-76.7 HB2 PHE 92 - HE1 HIS 351 far 0 99 0 - 8.6-81.9 HE2 LYS 80 - HE1 HIS 351 far 0 95 0 - 8.6-80.6 Violated in 20 structures by 5.82 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.67: HB3 HIS 51 + HE1 HIS 51 OK 67 81 100 83 4.7-5.3 5.3=63, 2043/258=37...(4) HB3 CYS 49 - HE1 HIS 51 far 17 96 18 - 3.6-12.9 HB3 CYS 49 - HE1 HIS 351 far 0 96 0 - 7.9-78.0 HB3 HIS 51 - HE1 HIS 351 far 0 81 0 - 8.0-86.4 Violated in 20 structures by 0.41 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.69: QG GLU 53 + HE1 HIS 51 OK 69 90 78 98 2.0-8.8 2.5/259=57, 2.5/260=52...(9) QG GLU 53 - HE1 HIS 351 far 2 90 3 - 2.3-65.9 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 6.0-15.1 QG GLU 90 - HE1 HIS 351 far 0 60 0 - 6.1-58.1 HG3 PRO 58 - HE1 HIS 351 far 0 65 0 - 6.4-75.7 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 6.6-18.2 HG2 PRO 98 - HE1 HIS 351 far 0 85 0 - 6.8-76.9 HB2 LEU 68 - HE1 HIS 51 far 0 99 0 - 9.2-16.5 Violated in 11 structures by 0.73 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 15 assignments used, quality = 0.40: HB2 GLU 53 + HE1 HIS 51 OK 40 78 53 97 2.1-11.0 2.5/258=74, 1.8/260=70...(4) QB GLU 54 - HE1 HIS 351 far 8 78 10 - 2.3-60.9 QB GLU 54 - HE1 HIS 51 far 4 78 5 - 3.4-13.4 HB2 GLU 53 - HE1 HIS 351 far 4 78 5 - 4.8-86.2 HB3 GLU 60 - HE1 HIS 351 far 2 98 3 - 3.7-81.8 HB2 GLU 113 - HE1 HIS 351 far 2 81 3 - 5.4-79.1 HB3 PRO 98 - HE1 HIS 351 far 0 99 0 - 6.6-77.5 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 7.9-19.5 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 7.9-15.8 QB ARG 123 - HE1 HIS 351 far 0 78 0 - 8.4-50.6 QG PRO 75 - HE1 HIS 351 far 0 98 0 - 8.4-57.2 HG LEU 93 - HE1 HIS 351 far 0 100 0 - 9.0-80.0 HB3 PRO 126 - HE1 HIS 351 far 0 93 0 - 9.1-62.2 HB2 GLU 81 - HE1 HIS 351 far 0 87 0 - 9.4-82.3 QB ARG 70 - HE1 HIS 351 far 0 89 0 - 9.9-56.3 Violated in 13 structures by 1.67 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 9 assignments used, quality = 0.64: HB3 GLU 53 + HE1 HIS 51 OK 64 99 65 99 2.3-9.8 1.8/259=84, 2.5/258=80...(5) HB3 GLU 53 - HE1 HIS 351 far 5 99 5 - 4.2-85.1 QB ARG 48 - HE1 HIS 351 far 3 100 3 - 5.7-56.4 QB LEU 84 - HE1 HIS 351 far 0 65 0 - 6.5-60.4 QB ARG 48 - HE1 HIS 51 far 0 100 0 - 6.8-13.8 HB2 LEU 45 - HE1 HIS 51 far 0 65 0 - 6.8-19.4 HB3 GLU 41 - HE1 HIS 51 far 0 95 0 - 8.6-25.2 QE MET 83 - HE1 HIS 351 far 0 98 0 - 9.3-44.9 HG LEU 87 - HE1 HIS 351 far 0 68 0 - 9.8-77.9 Violated in 16 structures by 1.14 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.4=99, 1.8/263=82...(9) HB2 PHE 47 - QE PHE 50 far 5 93 5 - 3.3-9.2 HB2 PHE 50 - QE PHE 350 far 2 63 3 - 4.4-60.7 HD2 ARG 108 - QE PHE 50 far 0 90 0 - 7.6-26.4 HB2 PHE 47 - QE PHE 350 far 0 93 0 - 7.7-56.5 Violated in 13 structures by 0.02 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.82: QB TYR 52 + QE PHE 50 OK 82 87 95 99 1.9-6.0 2.1/60=78, 2.5/2071=47...(9) QB TYR 52 - QE PHE 350 far 7 87 8 - 2.2-43.9 QB PRO 40 - QE PHE 50 far 0 57 0 - 5.7-15.8 Violated in 1 structures by 0.13 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.4=86, 1.8/261=72...(10) HB3 PHE 50 - QE PHE 350 far 0 100 0 - 5.9-60.4 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 7.0-10.4 Violated in 20 structures by 0.18 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 16 assignments used, quality = 0.82: HB2 GLN 64 + QE PHE 50 OK 82 99 88 95 2.0-7.6 275/2.2=62, 1.8/265=53...(7) QG GLU 54 - QE PHE 350 far 3 68 5 - 4.1-42.4 HG2 PRO 97 - QE PHE 350 far 0 99 0 - 5.6-55.6 HB VAL 119 - QE PHE 350 far 0 83 0 - 5.6-53.2 QG GLU 54 - QE PHE 50 far 0 68 0 - 5.9-11.0 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 6.3-10.7 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 6.3-11.3 QG GLU 125 - QE PHE 350 far 0 93 0 - 6.6-30.7 HB VAL 119 - QE PHE 50 far 0 83 0 - 7.6-17.2 HG3 GLU 114 - QE PHE 350 far 0 83 0 - 7.7-54.9 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 8.6-12.5 HG2 PRO 40 - QE PHE 50 far 0 76 0 - 8.8-18.6 HG2 PRO 58 - QE PHE 350 far 0 60 0 - 9.1-54.9 QB GLN 107 - QE PHE 350 far 0 98 0 - 9.9-34.5 QB GLN 107 - QE PHE 50 far 0 98 0 - 10.0-19.2 HB2 GLN 64 - QE PHE 350 far 0 99 0 - 10.0-62.6 Violated in 9 structures by 0.60 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 10 assignments used, quality = 0.90: HB3 GLN 64 + QE PHE 50 OK 84 98 90 95 1.6-7.7 1.8/264=73, ~275=42...(10) QG GLU 53 + QE PHE 50 OK 36 100 43 84 3.4-8.6 2088/60=37, 801/797=30...(6) HB2 LEU 68 - QE PHE 50 far 7 95 8 - 5.0-9.4 QG GLU 53 - QE PHE 350 far 2 100 3 - 3.0-46.2 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 5.4-8.7 QB GLU 67 - QE PHE 50 far 0 63 0 - 5.8-10.9 QG GLU 90 - QE PHE 50 far 0 97 0 - 6.0-11.9 QG GLU 90 - QE PHE 350 far 0 97 0 - 8.5-40.5 HB2 LEU 118 - QE PHE 350 far 0 60 0 - 8.7-48.6 HB2 GLU 60 - QE PHE 350 far 0 73 0 - 9.8-59.2 Violated in 10 structures by 0.39 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 14 assignments used, quality = 0.92: QB ALA 61 + QE PHE 50 OK 92 96 98 99 1.9-4.5 2.1/71=57, 1667=56...(15) HB2 LEU 93 - QE PHE 50 far 0 71 0 - 5.8-10.8 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 5.9-22.4 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 6.0-56.7 HG LEU 118 - QE PHE 350 far 0 60 0 - 6.8-51.3 QB ALA 61 - QE PHE 350 far 0 96 0 - 6.9-34.2 QB ARG 46 - QE PHE 50 far 0 85 0 - 7.3-10.3 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 7.3-58.9 QB ARG 46 - QE PHE 350 far 0 85 0 - 7.7-37.6 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 8.8-61.4 HB3 PRO 109 - QE PHE 350 far 0 85 0 - 9.0-51.2 HG LEU 122 - QE PHE 350 far 0 60 0 - 9.7-49.4 HB3 GLU 113 - QE PHE 50 far 0 95 0 - 9.8-21.2 HB3 PRO 109 - QE PHE 50 far 0 85 0 - 10.0-22.6 Violated in 1 structures by 0.06 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 1.7-3.9 1723=89, 278/2.2=86...(16) QB ALA 95 - QE PHE 350 far 5 100 5 - 3.7-36.4 QG ARG 66 - QE PHE 50 far 4 71 5 - 4.6-9.5 QG ARG 48 - QE PHE 50 far 2 100 3 - 4.0-9.7 QB ALA 43 - QE PHE 50 far 2 99 3 - 5.1-11.8 HG LEU 45 - QE PHE 350 far 0 100 0 - 5.7-50.8 QG ARG 48 - QE PHE 350 far 0 100 0 - 5.8-39.9 Violated in 5 structures by 0.05 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 55 - QE PHE 350 far 5 98 5 - 4.3-35.0 QB ALA 55 - QE PHE 50 far 2 98 3 - 4.4-9.9 QB ALA 102 - QE PHE 350 far 0 100 0 - 5.7-27.9 QB ALA 42 - QE PHE 50 far 0 100 0 - 8.3-14.9 HB3 LEU 118 - QE PHE 350 far 0 73 0 - 8.7-49.4 QB ALA 42 - QE PHE 350 far 0 100 0 - 9.5-22.9 Violated in 20 structures by 3.46 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 68 + QE PHE 50 OK 89 100 90 99 2.3-6.6 279/2.2=86, 2511=44...(10) QD1 LEU 68 - QE PHE 350 far 0 100 0 - 7.6-33.9 Violated in 11 structures by 0.34 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 65 + QE PHE 50 OK 100 100 100 100 1.9-5.2 2.1/271=72, 2.1/272=70...(9) QD2 LEU 68 + QE PHE 50 OK 53 99 55 97 3.6-8.7 2.1/269=74, ~279=54...(7) QG2 VAL 119 - QE PHE 50 far 0 98 0 - 5.9-12.9 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 6.2-27.7 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 6.5-10.4 HG LEU 65 - QE PHE 350 far 0 100 0 - 8.6-61.4 QD2 LEU 68 - QE PHE 350 far 0 99 0 - 8.9-33.4 Violated in 6 structures by 0.18 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 1.8-4.5 284/2.2=79, 2.1/272=68...(15) QD1 LEU 87 - QE PHE 50 far 2 89 3 - 5.2-8.9 QD2 LEU 45 - QE PHE 350 far 2 65 3 - 2.9-26.4 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 7.0-11.8 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 7.3-11.9 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 7.4-35.3 QD1 LEU 65 - QE PHE 350 far 0 100 0 - 7.4-34.9 QD1 LEU 84 - QE PHE 50 far 0 89 0 - 8.3-11.1 Violated in 3 structures by 0.05 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 2.2-4.0 281/2.2=87, 2.1/271=75...(18) QD2 LEU 65 - QE PHE 350 far 0 100 0 - 7.5-34.1 HG2 ARG 44 - QE PHE 50 far 0 100 0 - 8.6-14.9 Violated in 0 structures by 0.00 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 7 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.5=100 HB2 PHE 47 - QD PHE 50 far 12 99 13 - 2.5-7.5 HB2 PHE 50 - QD PHE 350 far 2 81 3 - 3.9-62.1 QD ARG 46 - QD PHE 50 far 0 68 0 - 5.4-10.6 HB2 PHE 47 - QD PHE 350 far 0 99 0 - 5.9-58.0 QD ARG 46 - QD PHE 350 far 0 68 0 - 8.0-36.6 HD2 ARG 108 - QD PHE 50 far 0 98 0 - 8.3-27.1 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.5=100 HB3 PHE 50 - QD PHE 350 far 0 89 0 - 5.4-61.8 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 6.5-9.3 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 16 assignments used, quality = 0.81: HB2 GLN 64 + QD PHE 50 OK 81 100 83 98 2.4-6.5 264/2.2=75, 1.8/276=53...(8) QG GLU 54 - QD PHE 350 far 4 83 5 - 4.1-40.7 QG GLU 125 - QD PHE 350 far 4 83 5 - 5.3-29.0 QG GLU 54 - QD PHE 50 far 0 83 0 - 6.5-11.9 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 6.6-12.0 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 6.7-10.6 HB VAL 119 - QD PHE 350 far 0 93 0 - 6.8-51.2 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 7.0-11.6 HG2 PRO 97 - QD PHE 350 far 0 100 0 - 7.7-53.7 HG3 GLU 114 - QD PHE 350 far 0 93 0 - 8.4-52.9 HG2 PRO 40 - QD PHE 50 far 0 89 0 - 8.6-17.0 HB2 GLN 64 - QD PHE 350 far 0 100 0 - 8.8-63.6 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 8.8-12.0 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 9.3-53.0 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.5-17.8 HB2 PRO 126 - QD PHE 350 far 0 63 0 - 9.9-41.1 Violated in 15 structures by 0.53 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 2 out of 16 assignments used, quality = 0.77: HB3 GLN 64 + QD PHE 50 OK 65 100 68 97 3.0-6.6 1.8/275=70, ~264=47...(11) HB2 LEU 68 + QD PHE 50 OK 34 68 53 96 4.0-8.0 3.1/279=70, ~269=31...(10) QG GLU 53 - QD PHE 50 far 11 90 13 - 4.9-8.0 QG GLU 53 - QD PHE 350 far 2 90 3 - 3.7-44.4 QB GLN 59 - QD PHE 50 far 2 65 3 - 3.5-11.4 QB GLU 67 - QD PHE 50 far 0 92 0 - 5.6-9.5 QG GLU 90 - QD PHE 50 far 0 100 0 - 7.3-11.0 QB GLN 59 - QD PHE 350 far 0 65 0 - 7.4-36.8 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 7.5-10.6 HB2 GLU 60 - QD PHE 350 far 0 97 0 - 8.0-57.2 QB GLU 114 - QD PHE 350 far 0 76 0 - 8.1-34.4 HG3 PRO 40 - QD PHE 50 far 0 68 0 - 8.4-17.3 HB2 LEU 68 - QD PHE 350 far 0 68 0 - 9.0-59.5 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.2-12.1 HB3 GLN 64 - QD PHE 350 far 0 100 0 - 9.4-62.9 QG GLU 90 - QD PHE 350 far 0 100 0 - 9.9-41.8 Violated in 9 structures by 0.50 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.90: QB ALA 61 + QD PHE 50 OK 90 96 95 99 3.3-5.3 266/2.2=76, 1598/284=44...(13) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.4-8.5 HB3 GLU 113 - QD PHE 350 far 0 95 0 - 5.7-54.7 QB ARG 46 - QD PHE 350 far 0 85 0 - 5.8-38.8 QB ALA 61 - QD PHE 350 far 0 96 0 - 6.5-32.6 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 6.5-23.2 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.0-9.9 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 7.9-57.0 HG LEU 118 - QD PHE 350 far 0 60 0 - 8.4-49.3 HB3 PRO 109 - QD PHE 350 far 0 85 0 - 9.9-49.2 Violated in 20 structures by 0.63 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.96: QB ALA 95 + QD PHE 50 OK 96 97 100 99 1.6-3.1 1722=76, 267/2.2=40...(16) QB ALA 95 - QD PHE 350 far 2 97 3 - 3.2-35.0 QB ALA 43 - QD PHE 50 far 2 95 3 - 3.8-10.4 QG ARG 48 - QD PHE 50 far 0 100 0 - 4.7-7.8 QG ARG 46 - QD PHE 50 far 0 71 0 - 5.1-9.3 QG ARG 48 - QD PHE 350 far 0 100 0 - 5.3-41.2 QG ARG 46 - QD PHE 350 far 0 71 0 - 6.2-38.3 HG LEU 45 - QD PHE 350 far 0 99 0 - 6.4-52.2 QB ALA 43 - QD PHE 350 far 0 95 0 - 10.0-27.6 Violated in 5 structures by 0.11 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 68 + QD PHE 50 OK 87 100 90 97 1.8-5.2 2510=64, 269/2.2=44...(10) QD1 LEU 68 - QD PHE 350 far 0 100 0 - 6.2-35.1 Violated in 7 structures by 0.20 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 1.7-2.7 2.1/284=60, 2403=52...(18) QD2 LEU 65 - QD PHE 350 far 0 100 0 - 6.6-34.9 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 8.4-13.0 HG2 ARG 44 - QD PHE 350 far 0 100 0 - 9.7-55.1 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 65 + QD PHE 50 OK 99 100 100 99 1.8-4.7 2.1/281=70, 2.1/284=65...(14) QD2 LEU 68 + QD PHE 50 OK 70 99 73 97 3.2-7.3 2.1/279=75, ~269=33...(11) QD2 LEU 87 - QD PHE 50 far 0 68 0 - 5.8-9.5 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 6.9-26.1 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 6.9-13.0 QD2 LEU 68 - QD PHE 350 far 0 99 0 - 7.3-34.5 HG LEU 65 - QD PHE 350 far 0 100 0 - 7.8-61.9 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 9.0-32.0 Violated in 10 structures by 0.16 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.0-4.4 2.1/281=74, 271/2.2=56...(17) QD2 LEU 45 - QD PHE 350 far 2 65 3 - 3.6-27.6 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 5.2-8.3 QD1 LEU 65 - QD PHE 350 far 0 100 0 - 7.2-33.3 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 7.6-10.2 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 7.7-11.4 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 8.6-10.8 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 8.8-33.8 Violated in 10 structures by 0.26 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 2 out of 8 assignments used, quality = 0.74: HB2 PHE 92 + HZ PHE 47 OK 58 100 65 89 4.2-18.1 1158/85=56, 8233/294=31...(7) HA CYS 69 + HZ PHE 47 OK 39 98 40 99 4.0-15.4 3.0/86=68, ~311=51...(11) HD2 ARG 66 - HZ PHE 47 far 7 87 8 - 4.0-22.3 HA CYS 69 - HZ PHE 347 far 5 98 5 - 4.7-74.6 HB2 CYS 49 - HZ PHE 347 far 2 68 3 - 5.4-76.0 HB2 PHE 92 - HZ PHE 347 far 0 100 0 - 7.5-75.7 HD2 ARG 66 - HZ PHE 347 far 0 87 0 - 7.8-75.2 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 8.1-10.7 Violated in 14 structures by 0.95 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - HZ PHE 47 far 15 100 15 - 2.6-32.4 HG2 PRO 112 - HZ PHE 347 far 0 100 0 - 6.3-75.7 Violated in 19 structures by 2.46 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 8 assignments used, quality = 0.97: HB3 LEU 87 + HZ PHE 47 OK 83 98 90 94 1.5-15.9 3.0/296=52, 1.8/290=39...(12) QB GLN 91 + HZ PHE 47 OK 81 93 93 93 1.7-12.8 2.5/295=49, 3.1/85=41...(10) HB3 LEU 87 - HZ PHE 347 far 5 98 5 - 3.4-80.0 QB GLN 91 - HZ PHE 347 far 2 93 3 - 3.3-60.4 HB3 ARG 108 - HZ PHE 47 far 0 97 0 - 8.4-31.3 QG ARG 124 - HZ PHE 347 far 0 85 0 - 9.8-40.2 Violated in 1 structures by 0.48 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 5 assignments used, quality = 0.92: HB2 LEU 87 + HZ PHE 47 OK 84 92 93 98 2.6-16.3 3.0/296=64, 1.8/288=43...(15) HB VAL 88 + HZ PHE 47 OK 51 85 60 100 2.0-20.4 2.1/294=77, 2.1/293=77...(11) HB2 LEU 87 - HZ PHE 347 far 5 92 5 - 3.8-80.1 HB VAL 88 - HZ PHE 347 far 0 85 0 - 5.8-75.8 HG3 GLU 60 - HZ PHE 347 far 0 96 0 - 7.4-76.8 Violated in 1 structures by 0.59 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + HZ PHE 47 OK 95 100 95 100 1.8-12.1 319/2.2=82, 2404/3.8=58...(19) QD2 LEU 65 - HZ PHE 347 far 5 100 5 - 3.6-49.6 HG2 ARG 44 - HZ PHE 47 far 5 100 5 - 3.4-10.5 HG2 ARG 44 - HZ PHE 347 far 0 100 0 - 9.0-72.8 Violated in 2 structures by 0.49 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + HZ PHE 47 OK 86 98 88 100 1.7-13.4 2.1/291=68, 2397/2.2=54...(21) QD1 LEU 87 + HZ PHE 47 OK 71 76 95 99 1.9-13.8 2.1/296=76, 3.1/290=36...(19) QD1 LEU 84 - HZ PHE 47 far 6 76 8 - 5.0-17.1 QD1 LEU 65 - HZ PHE 347 far 5 98 5 - 4.0-47.6 QD1 LEU 87 - HZ PHE 347 far 4 76 5 - 1.8-48.6 QD1 LEU 84 - HZ PHE 347 far 2 76 3 - 4.5-45.5 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.8-18.5 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.1-18.4 HG LEU 73 - HZ PHE 347 far 0 60 0 - 6.1-75.2 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 8.7-48.5 Violated in 3 structures by 0.45 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.64: QG1 VAL 88 + HZ PHE 47 OK 64 76 85 100 2.1-16.0 2.1/294=70, 8203=62...(14) QG1 VAL 88 - HZ PHE 347 far 4 76 5 - 4.7-46.7 HB3 LEU 96 - HZ PHE 47 far 0 97 0 - 6.3-17.2 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.2-18.1 QG1 VAL 77 - HZ PHE 47 far 0 65 0 - 8.1-23.4 Violated in 13 structures by 0.91 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.85: QG2 VAL 88 + HZ PHE 47 OK 85 92 93 100 1.8-15.9 2.1/293=68, 3.2/88=60...(15) QG2 VAL 88 - HZ PHE 347 far 5 92 5 - 3.3-46.8 Violated in 12 structures by 1.03 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 10 assignments used, quality = 0.51: HG3 GLN 91 + HZ PHE 47 OK 51 63 88 93 2.2-13.8 8294/291=52, 1155/85=41...(10) HG3 GLN 91 - HZ PHE 347 far 3 63 5 - 4.0-81.2 HB3 LEU 62 - HZ PHE 47 far 2 99 3 - 5.5-20.8 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.3-21.4 HB3 LEU 62 - HZ PHE 347 far 0 99 0 - 8.1-73.4 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 8.4-77.0 QG2 THR 56 - HZ PHE 47 far 0 73 0 - 8.9-12.7 QG2 THR 56 - HZ PHE 347 far 0 73 0 - 9.6-46.9 Violated in 6 structures by 0.93 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 1 out of 13 assignments used, quality = 0.81: HG LEU 87 + HZ PHE 47 OK 81 99 88 94 2.2-17.4 2.1/8274=37, 3.0/290=33...(13) HG3 PRO 112 - HZ PHE 47 far 10 83 13 - 4.0-31.4 HG LEU 87 - HZ PHE 347 far 2 99 3 - 2.3-78.3 HG LEU 84 - HZ PHE 47 far 2 89 3 - 5.1-21.5 QB ARG 48 - HZ PHE 47 far 2 85 3 - 4.6-7.8 HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.8-19.2 HG LEU 84 - HZ PHE 347 far 0 89 0 - 6.3-72.7 HG LEU 86 - HZ PHE 347 far 0 100 0 - 6.7-75.8 QE MET 83 - HZ PHE 47 far 0 63 0 - 6.7-19.4 QB ARG 48 - HZ PHE 347 far 0 85 0 - 7.5-56.0 HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 7.8-74.8 QE MET 83 - HZ PHE 347 far 0 63 0 - 8.8-45.7 HB ILE 100 - HZ PHE 47 far 0 95 0 - 9.2-19.2 Violated in 13 structures by 1.31 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 7 assignments used, quality = 1.00: 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 51 81 90 70 2.9-7.3 2014/2404=29...(9) QD ARG 46 - QD PHE 47 far 9 68 13 - 4.2-7.6 HB2 PHE 50 - QD PHE 347 far 4 81 5 - 4.0-59.7 HB2 PHE 47 - QD PHE 347 far 0 99 0 - 7.5-58.9 QD ARG 46 - QD PHE 347 far 0 68 0 - 7.6-37.3 HD2 ARG 108 - QD PHE 47 far 0 98 0 - 8.7-31.3 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 6 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.7 2.4=100 HD3 ARG 66 - QD PHE 47 far 2 97 3 - 4.3-16.5 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.0-13.0 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 6.5-54.7 HB3 PHE 47 - QD PHE 347 far 0 93 0 - 6.8-58.3 HD3 ARG 66 - QD PHE 347 far 0 97 0 - 7.9-52.2 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 3 assignments used, quality = 0.00: QB TYR 52 - QD PHE 47 far 0 93 0 - 6.1-10.6 HB2 ASP 37 - QD PHE 47 far 0 99 0 - 7.0-19.1 QB TYR 52 - QD PHE 347 far 0 93 0 - 7.3-38.1 Violated in 20 structures by 4.38 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QD PHE 47 far 0 100 0 - 5.7-30.0 HG2 PRO 112 - QD PHE 347 far 0 100 0 - 7.8-54.0 Violated in 20 structures by 3.92 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 13 assignments used, quality = 0.94: HB2 LEU 68 + QD PHE 47 OK 94 99 95 99 1.7-10.3 3.1/306=55, 1.8/2523=49...(15) HB2 LEU 68 - QD PHE 347 far 5 99 5 - 1.9-59.1 HB3 GLN 64 - QD PHE 47 far 5 63 8 - 4.6-10.6 QG GLU 90 - QD PHE 47 far 3 60 5 - 4.6-13.4 QB GLN 71 - QD PHE 47 far 2 63 3 - 4.5-12.2 HB3 GLN 64 - QD PHE 347 far 2 63 3 - 4.5-58.3 QG GLU 53 - QD PHE 347 far 0 90 0 - 5.8-40.3 QB GLN 71 - QD PHE 347 far 0 63 0 - 6.9-37.4 QG GLU 90 - QD PHE 347 far 0 60 0 - 8.1-42.7 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 8.9-13.0 QG GLU 53 - QD PHE 47 far 0 90 0 - 9.0-12.8 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.6-17.8 HG3 MET 83 - QD PHE 347 far 0 85 0 - 9.8-57.7 Violated in 2 structures by 0.35 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 10 assignments used, quality = 0.93: HB3 LEU 65 + QD PHE 47 OK 93 97 95 100 3.1-12.9 315/2.2=77, 3.1/2404=68...(19) HB3 LEU 65 - QD PHE 347 far 5 97 5 - 4.9-56.1 HB3 LEU 86 - QD PHE 47 far 2 100 3 - 4.7-16.6 ?HB3 LEU 73 - QD PHE 47 far 2 84 3 - 5.4-15.6 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.8-16.3 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.0-17.2 HB3 LEU 86 - QD PHE 347 far 0 100 0 - 8.7-57.5 HB3 LEU 62 - QD PHE 347 far 0 71 0 - 8.9-52.1 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 9.2-55.2 Violated in 15 structures by 0.77 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + QD PHE 47 OK 95 100 95 100 2.0-8.6 2404=88, 319/2.2=64...(22) HG2 ARG 44 - QD PHE 47 poor 8 100 25 31 2.9-7.5 3.0/1837=25, ~3237=4, ~1838=3 QD2 LEU 65 - QD PHE 347 far 5 100 5 - 2.0-31.2 HG2 ARG 44 - QD PHE 347 far 2 100 3 - 4.8-56.1 Violated in 4 structures by 0.32 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 12 assignments used, quality = 0.95: QD1 LEU 65 + QD PHE 47 OK 85 100 85 100 2.7-10.2 2398=82, 2.1/2404=76...(18) QD1 LEU 87 + QD PHE 47 OK 66 89 85 87 2.6-10.3 8274/3.8=32, 318/2.2=30...(15) QD2 LEU 45 - QD PHE 47 far 7 65 10 - 5.3-6.9 QD1 LEU 65 - QD PHE 347 far 5 100 5 - 4.4-29.5 QD1 LEU 87 - QD PHE 347 far 4 89 5 - 3.7-31.3 ?HB3 LEU 73 - QD PHE 47 far 2 96 3 - 5.4-15.6 QD1 LEU 84 - QD PHE 47 far 2 89 3 - 5.3-13.6 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 5.5-28.3 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 6.3-27.6 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.5-14.9 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 8.6-30.2 Violated in 10 structures by 0.49 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 68 + QD PHE 47 OK 95 100 95 100 1.6-8.8 2483/2.4=72, 2.1/306=70...(19) HG LEU 65 + QD PHE 47 OK 81 98 83 100 2.9-11.0 2.1/2404=69, 2.1/2398=58...(18) QD2 LEU 68 - QD PHE 347 far 5 100 5 - 4.1-33.4 HG LEU 65 - QD PHE 347 far 5 98 5 - 3.4-57.4 QG2 VAL 119 - QD PHE 47 far 0 92 0 - 9.4-16.7 Violated in 8 structures by 0.29 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.74: QD1 LEU 68 + QD PHE 47 OK 74 78 95 100 1.8-8.4 3.1/301=55, 2.1/2530=51...(19) QD1 LEU 68 - QD PHE 347 far 4 78 5 - 3.4-33.3 QG1 VAL 119 - QD PHE 47 far 0 71 0 - 8.7-18.3 QG1 VAL 119 - QD PHE 347 far 0 71 0 - 9.1-22.4 Violated in 2 structures by 0.25 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 8 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 2 93 3 - 2.0-14.2 QG ARG 66 - QD PHE 347 far 0 93 0 - 6.5-37.1 QB ALA 63 - QD PHE 347 far 0 63 0 - 7.1-28.3 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.6-12.7 QG ARG 74 - QD PHE 47 far 0 98 0 - 7.8-15.5 QG ARG 74 - QD PHE 347 far 0 98 0 - 9.3-37.3 Violated in 20 structures by 2.27 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 2 out of 9 assignments used, quality = 0.91: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HB3 PHE 92 + QE PHE 47 OK 49 100 58 85 4.0-14.5 4.1/425=39, ~285=29...(8) HD3 ARG 66 - QE PHE 47 far 7 89 8 - 4.4-18.6 HB3 PHE 92 - QE PHE 347 far 5 100 5 - 5.3-56.3 HB2 CYS 49 - QE PHE 347 far 2 68 3 - 4.0-57.5 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 6.6-9.0 HD3 ARG 66 - QE PHE 347 far 0 89 0 - 7.9-53.8 HB3 PHE 47 - QE PHE 347 far 0 83 0 - 8.3-56.7 HD2 ARG 78 - QE PHE 47 far 0 99 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 2 out of 6 assignments used, quality = 0.96: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.4 4.4=98, ~101=45...(8) HB2 PHE 50 + QE PHE 47 OK 42 63 90 74 3.1-8.4 2014/319=35, 1.8/312=32...(6) HB2 PHE 50 - QE PHE 347 far 3 63 5 - 3.4-61.4 HD2 ARG 108 - QE PHE 47 far 0 90 0 - 6.6-30.0 HB2 PHE 47 - QE PHE 347 far 0 93 0 - 9.2-57.4 HD2 ARG 108 - QE PHE 347 far 0 90 0 - 10.0-52.5 Violated in 1 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: QB TYR 52 - QE PHE 47 far 0 65 0 - 6.6-11.1 QB TYR 52 - QE PHE 347 far 0 65 0 - 7.5-39.5 HB2 ASP 37 - QE PHE 47 far 0 85 0 - 7.6-19.9 HB2 ASP 120 - QE PHE 347 far 0 99 0 - 9.9-47.2 Violated in 20 structures by 3.13 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.83: HB3 CYS 69 + QE PHE 47 OK 83 93 93 96 1.8-14.7 986/91=46, 1.8/312=45...(11) HG2 PRO 112 - QE PHE 47 far 16 93 18 - 3.8-29.4 HB3 CYS 69 - QE PHE 347 far 5 93 5 - 3.8-58.1 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 5.9-55.7 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 7.1-50.1 HG2 GLN 59 - QE PHE 47 far 0 83 0 - 8.2-21.1 Violated in 15 structures by 1.04 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 8 assignments used, quality = 0.98: HB2 CYS 69 + QE PHE 47 OK 94 100 95 99 2.3-13.3 1.8/311=78, 2547/2.2=50...(14) HB3 PHE 50 + QE PHE 47 OK 57 92 85 73 3.4-9.9 2011/319=44...(5) HD3 ARG 44 - QE PHE 47 far 10 98 10 - 4.5-8.2 HB2 CYS 69 - QE PHE 347 far 5 100 5 - 2.4-57.1 HB3 PHE 50 - QE PHE 347 far 5 92 5 - 1.8-61.1 HD3 ARG 44 - QE PHE 347 far 0 98 0 - 5.7-53.4 HG2 MET 83 - QE PHE 47 far 0 100 0 - 8.7-20.6 HG2 MET 83 - QE PHE 347 far 0 100 0 - 9.7-56.4 Violated in 1 structures by 0.28 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 12 assignments used, quality = 0.00: HB3 PRO 112 - QE PHE 47 far 17 100 18 - 3.9-27.8 QB ARG 46 - QE PHE 47 far 2 95 3 - 3.1-7.6 HB3 PRO 112 - QE PHE 347 far 0 100 0 - 5.6-54.2 QB ALA 61 - QE PHE 347 far 0 87 0 - 5.7-30.1 QB ALA 61 - QE PHE 47 far 0 87 0 - 5.7-11.2 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 6.8-16.5 QB ARG 46 - QE PHE 347 far 0 95 0 - 7.4-38.2 HB3 GLU 125 - QE PHE 347 far 0 73 0 - 8.2-42.0 HB2 LEU 93 - QE PHE 347 far 0 85 0 - 9.2-56.8 HB3 PRO 109 - QE PHE 47 far 0 71 0 - 9.3-26.9 HB2 ARG 74 - QE PHE 47 far 0 97 0 - 9.6-20.7 HB3 GLU 113 - QE PHE 47 far 0 99 0 - 9.7-25.8 Violated in 19 structures by 1.24 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.99: QB GLN 91 + QE PHE 47 OK 92 100 95 96 1.6-10.8 3217/319=35, ~295=34...(11) HB3 LEU 87 + QE PHE 47 OK 87 100 95 92 1.8-13.2 288/2.2=33, ~296=32...(11) QB GLN 91 - QE PHE 347 far 5 100 5 - 2.5-42.9 HB3 LEU 87 - QE PHE 347 far 5 100 5 - 3.6-59.5 HB3 ARG 108 - QE PHE 47 far 0 73 0 - 7.5-28.3 HB3 MET 83 - QE PHE 347 far 0 78 0 - 7.6-56.2 HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.0-18.8 QG ARG 124 - QE PHE 347 far 0 99 0 - 9.1-24.1 Violated in 1 structures by 0.35 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 10 assignments used, quality = 0.92: HB3 LEU 65 + QE PHE 47 OK 92 97 95 100 1.6-14.4 302/2.2=63, 3.1/319=63...(23) HB3 LEU 86 - QE PHE 47 far 10 100 10 - 4.6-18.4 HB3 LEU 65 - QE PHE 347 far 5 97 5 - 2.7-57.8 ?HB3 LEU 73 - QE PHE 47 far 2 84 3 - 5.2-17.0 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 6.1-18.5 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.2-17.8 HB3 LEU 62 - QE PHE 347 far 0 71 0 - 7.4-53.7 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 8.1-57.9 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 8.2-56.9 Violated in 2 structures by 0.55 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.88: QG2 VAL 88 + QE PHE 47 OK 88 97 90 100 1.9-13.5 8237/2.2=74, 3164=61...(23) QG2 VAL 88 - QE PHE 347 far 5 97 5 - 3.4-30.0 ?HB3 LEU 73 - QE PHE 47 far 2 99 3 - 5.2-17.0 QG1 VAL 119 - QE PHE 347 far 0 99 0 - 7.9-23.8 QG1 VAL 119 - QE PHE 47 far 0 99 0 - 9.0-17.7 Violated in 11 structures by 0.86 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 2 out of 10 assignments used, quality = 0.83: HG LEU 65 + QE PHE 47 OK 74 78 95 100 1.3-12.1 2.1/319=71, 3.0/315=53...(20) QD2 LEU 68 + QE PHE 47 OK 33 95 35 99 2.1-9.0 2530/2.2=47, ~306=41...(20) HG LEU 65 - QE PHE 347 far 4 78 5 - 1.7-59.0 ?HB3 LEU 73 - QE PHE 47 far 2 100 3 - 5.2-17.0 QD2 LEU 68 - QE PHE 347 far 2 95 3 - 4.2-34.0 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.4-15.4 QG2 VAL 119 - QE PHE 47 far 0 63 0 - 9.2-16.2 QD1 LEU 93 - QE PHE 347 far 0 81 0 - 9.4-29.2 QG2 VAL 119 - QE PHE 347 far 0 63 0 - 9.5-23.6 Violated in 5 structures by 0.30 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 12 assignments used, quality = 0.98: QD1 LEU 65 + QE PHE 47 OK 93 98 95 100 1.7-11.2 2.1/319=75, 2397=67...(26) QD1 LEU 87 + QE PHE 47 OK 71 76 95 98 1.8-11.6 ~296=42, 8274/2.2=33...(30) QD1 LEU 84 - QE PHE 47 far 8 76 10 - 4.0-14.7 QD1 LEU 65 - QE PHE 347 far 5 98 5 - 3.2-30.9 QD1 LEU 87 - QE PHE 347 far 4 76 5 - 1.7-32.7 QD1 LEU 84 - QE PHE 347 far 4 76 5 - 4.9-29.0 ?HB3 LEU 73 - QE PHE 47 far 2 96 3 - 5.2-17.0 HG LEU 73 - QE PHE 47 far 2 60 3 - 4.2-15.6 HG LEU 73 - QE PHE 347 far 2 60 3 - 5.3-56.8 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.1-16.0 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 8.2-31.6 Violated in 2 structures by 0.34 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + QE PHE 47 OK 95 100 95 100 1.6-10.1 2405=91, 2404/2.2=66...(31) HG2 ARG 44 - QE PHE 47 far 15 100 15 - 1.9-8.5 QD2 LEU 65 - QE PHE 347 far 5 100 5 - 1.7-32.6 HG2 ARG 44 - QE PHE 347 far 0 100 0 - 6.8-54.6 Violated in 1 structures by 0.35 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.97: H HIS 51 + HD2 HIS 51 OK 97 100 100 97 2.0-5.2 784/4.0=62, 782/4.0=60...(6) H THR 56 - HD2 HIS 351 far 2 100 3 - 5.7-79.8 H ALA 63 - HD2 HIS 351 far 2 99 3 - 3.2-78.0 H THR 56 - HD2 HIS 51 far 0 100 0 - 6.0-12.0 H HIS 51 - HD2 HIS 351 far 0 100 0 - 6.3-85.7 H ALA 63 - HD2 HIS 51 far 0 99 0 - 7.1-14.3 H GLU 90 - HD2 HIS 351 far 0 65 0 - 9.4-82.9 Violated in 10 structures by 0.26 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.94: H VAL 88 + HZ PHE 47 OK 94 99 95 100 2.6-18.4 3.0/88=84, 4.0/294=63...(15) H VAL 88 - HZ PHE 347 far 5 99 5 - 4.1-78.2 H GLU 113 - HZ PHE 47 far 0 73 0 - 7.2-30.0 H GLU 113 - HZ PHE 347 far 0 73 0 - 8.5-72.6 Violated in 1 structures by 0.69 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 1.6-3.8 4.2=100 H ARG 48 - QD PHE 347 far 0 87 0 - 6.4-58.4 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 2 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 OK 76 97 100 78 4.3-4.3 4.3=35, 211/207=22...(11) 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 - 6.7-10.5 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.97: HH2 TRP 72 + HE3 TRP 72 OK 90 97 100 93 4.3-4.3 4.3=55, 204/8228=32...(11) HZ2 TRP 72 + HE3 TRP 72 OK 69 78 100 88 5.0-5.0 119=35, 2.5/323=30...(11) QE PHE 47 - HE3 TRP 72 poor 20 87 23 - 3.4-12.1 QE PHE 47 - HE3 TRP 372 far 4 87 5 - 3.7-55.3 H GLU 67 - HE3 TRP 72 far 0 100 0 - 6.7-10.0 Violated in 20 structures by 0.54 A. Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.82 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 - QD1 ILE 100 poor 14 100 35 41 2.8-9.1 2.3/2725=19, 2.3/2731=11...(5) HG2 PRO 98 - QD1 ILE 400 far 12 100 13 - 4.1-52.0 HG3 PRO 58 - QD1 ILE 400 far 2 100 3 - 1.9-51.0 HG2 PRO 98 - QD1 ILE 100 far 2 100 3 - 5.2-9.2 Violated in 19 structures by 1.48 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 2 out of 14 assignments used, quality = 1.00: HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 1.8-4.2 2.3/2728=63, 2.3/2727=45...(33) HB VAL 119 + QD1 ILE 100 OK 69 99 78 90 1.6-12.0 3.0/2730=47, ~1610=36...(10) HG2 PRO 58 - QD1 ILE 100 far 16 90 18 - 3.5-9.2 QG GLU 54 - QD1 ILE 100 far 12 94 13 - 2.2-9.9 HG2 PRO 97 - QD1 ILE 400 poor 10 99 28 36 1.8-50.6 2.3/2727=7, 3386/2.1=4...(14) HG2 PRO 58 - QD1 ILE 400 far 7 90 8 - 3.4-50.8 QG GLU 54 - QD1 ILE 400 far 5 94 5 - 3.4-33.5 HB VAL 119 - QD1 ILE 400 far 2 99 3 - 3.5-50.3 QG GLU 125 - QD1 ILE 100 far 0 65 0 - 5.5-12.3 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 6.5-11.4 QB GLN 107 - QD1 ILE 400 far 0 78 0 - 8.2-33.5 QG GLU 125 - QD1 ILE 400 far 0 65 0 - 9.1-29.6 HG3 GLU 114 - QD1 ILE 100 far 0 99 0 - 9.6-17.2 HB2 PRO 38 - QD1 ILE 100 far 0 97 0 - 9.7-30.4 Violated in 1 structures by 0.02 A. Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.73 A): 2 out of 23 assignments used, quality = 0.94: HB2 LEU 118 + HA ALA 115 OK 81 87 98 95 2.4-4.9 3.1/3942=55, 3.1/3937=42...(12) QB GLU 114 + HA ALA 115 OK 69 72 100 96 3.7-4.5 3859/2.9=46, ~1281=26...(14) QB GLN 59 - HA ALA 116 poor 16 65 25 - 3.8-19.9 QB GLN 59 - HA ALA 416 far 5 65 8 - 4.4-61.5 HB2 LEU 118 - HA ALA 116 far 4 90 5 - 4.5-7.6 HB2 GLU 60 - HA ALA 116 far 2 96 3 - 4.0-22.8 HB2 LEU 118 - HA ALA 416 far 2 90 3 - 5.1-74.0 HB2 LEU 118 - HA ALA 415 far 2 87 3 - 3.3-72.9 QB GLU 114 - HA ALA 416 far 2 75 3 - 3.5-58.4 QB GLU 114 - HA ALA 415 far 2 72 3 - 4.3-56.6 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.6-7.4 QB GLN 59 - HA ALA 115 far 0 62 0 - 6.9-22.4 HB2 GLU 60 - HA ALA 115 far 0 93 0 - 7.1-26.7 QB GLN 59 - HA ALA 415 far 0 62 0 - 7.1-59.6 QG GLU 53 - HA ALA 416 far 0 90 0 - 7.9-58.5 QB GLU 85 - HA ALA 115 far 0 90 0 - 8.0-27.2 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 8.0-80.5 QG GLU 90 - HA ALA 415 far 0 98 0 - 8.3-45.9 QG GLU 90 - HA ALA 416 far 0 100 0 - 8.4-47.9 QG GLU 90 - HA ALA 116 far 0 100 0 - 8.4-20.9 QB GLU 85 - HA ALA 415 far 0 90 0 - 9.1-48.6 QG GLU 90 - HA ALA 115 far 0 98 0 - 9.3-22.5 QG GLU 53 - HA ALA 116 far 0 90 0 - 9.3-17.1 Violated in 7 structures by 0.04 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.77 A): 0 out of 15 assignments used, quality = 0.00: HB VAL 88 - HA ALA 115 far 0 67 0 - 5.8-28.4 QG GLU 99 - HA ALA 116 far 0 97 0 - 5.9-16.7 HG3 GLU 60 - HA ALA 116 far 0 99 0 - 6.5-20.4 HB VAL 88 - HA ALA 116 far 0 70 0 - 6.8-25.4 HG2 GLN 101 - HA ALA 116 far 0 67 0 - 7.3-13.8 HG2 GLN 101 - HA ALA 416 far 0 67 0 - 7.8-78.8 QG GLU 99 - HA ALA 115 far 0 94 0 - 8.3-16.7 QG GLU 99 - HA ALA 416 far 0 97 0 - 8.4-59.6 HG3 GLU 60 - HA ALA 416 far 0 99 0 - 8.8-79.2 HG3 GLU 60 - HA ALA 115 far 0 97 0 - 9.0-24.4 HB VAL 88 - HA ALA 415 far 0 67 0 - 9.0-71.3 HG2 GLN 101 - HA ALA 115 far 0 65 0 - 9.1-14.2 HB VAL 88 - HA ALA 416 far 0 70 0 - 9.3-73.4 HB2 LEU 87 - HA ALA 115 far 0 77 0 - 9.4-30.3 QG GLU 99 - HA ALA 415 far 0 94 0 - 9.4-58.6 Violated in 20 structures by 3.05 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 3 out of 17 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.7-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.4-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 79 100 80 99 2.9-19.6 840/2.1=69, 3.9/8252=51...(17) H GLN 59 - HA ALA 416 far 15 100 15 - 3.3-81.0 H ALA 116 - HA ALA 416 far 2 86 3 - 4.1-78.7 H ALA 116 - HA ALA 415 far 2 83 3 - 3.9-76.6 H GLN 59 - HA ALA 115 far 0 98 0 - 6.1-22.4 H GLY 127 - HA ALA 115 far 0 98 0 - 7.4-20.4 H LEU 89 - HA ALA 115 far 0 79 0 - 7.5-27.5 H GLN 101 - HA ALA 116 far 0 98 0 - 7.8-13.6 H GLN 59 - HA ALA 415 far 0 98 0 - 7.9-78.9 H GLN 101 - HA ALA 115 far 0 95 0 - 8.6-14.0 H GLY 127 - HA ALA 116 far 0 100 0 - 8.6-20.5 H LEU 89 - HA ALA 116 far 0 82 0 - 9.0-25.2 H LEU 89 - HA ALA 416 far 0 82 0 - 9.2-71.1 H GLN 101 - HA ALA 416 far 0 98 0 - 9.2-79.7 H LEU 89 - HA ALA 415 far 0 79 0 - 9.2-69.0 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 8 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 97 99 100 98 3.7-5.2 574/3.6=82, 586=42...(7) H LEU 118 + HA ALA 115 OK 96 97 100 99 3.0-3.8 3921/3942=61, 586=51...(10) H GLU 114 + HA ALA 115 OK 92 94 100 98 4.8-5.3 534/2.9=86, 1689/2.1=35...(8) H LEU 118 - HA ALA 415 far 5 97 5 - 3.7-75.1 H LEU 118 - HA ALA 416 far 2 99 3 - 3.5-76.3 H GLU 114 - HA ALA 416 far 2 97 3 - 5.3-76.4 H GLU 114 - HA ALA 116 far 0 97 0 - 6.4-7.0 H GLU 114 - HA ALA 415 far 0 94 0 - 7.6-74.5 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 = 0.83: HG LEU 73 + QE MET 83 OK 65 95 78 89 1.8-5.7 2.1/1635=38, 2.1/2937=34...(17) ?HB3 LEU 73 + QE MET 83 OK 51 97 80 66 1.7-5.2 8277/1635=20...(15) QD1 LEU 65 - QE MET 83 far 0 71 0 - 7.2-10.5 QD2 LEU 93 - QE MET 83 far 0 85 0 - 8.2-13.9 Violated in 8 structures by 0.42 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 17 100 18 - 3.4-8.3 Violated in 7 structures by 0.29 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.96: HB2 MET 83 + QE MET 83 OK 96 98 100 98 1.6-3.5 4.1=62, 3.0/1640=52...(14) HB VAL 77 - QE MET 83 far 10 83 13 - 3.2-10.0 HG3 GLU 81 - QE MET 83 far 10 98 10 - 4.0-7.9 HG3 GLU 113 - QE MET 83 far 0 95 0 - 6.3-34.3 HG3 GLU 41 - QE MET 83 far 0 89 0 - 6.6-20.8 HG3 GLU 113 - QE MET 383 far 0 95 0 - 6.9-40.4 Violated in 2 structures by 0.01 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.0-3.4 3.3=100 HD3 ARG 44 - QE MET 83 far 10 98 10 - 4.2-13.8 HB2 CYS 69 - QE MET 83 far 7 90 8 - 4.3-8.8 HD3 ARG 44 - QE MET 383 far 0 98 0 - 6.4-43.2 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 4 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 far 9 63 15 - 3.3-9.3 HD3 ARG 66 - QE MET 83 far 0 68 0 - 5.6-12.7 HB3 PHE 47 - QE MET 83 far 0 76 0 - 7.9-15.4 HE3 LYS 80 - QE MET 383 far 0 63 0 - 9.5-40.1 Violated in 19 structures by 2.41 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.07 A): 2 out of 10 assignments used, quality = 0.72: HA LYS 80 + QE MET 83 OK 54 100 70 77 1.7-7.0 3.6/1649=23, 3.0/1650=21...(12) HA LEU 84 + QE MET 83 OK 38 71 65 83 3.4-6.0 2.9/1647=27, 316=20...(14) HA ARG 66 - QE MET 83 far 2 96 3 - 4.4-9.4 HD3 PRO 112 - QE MET 83 far 0 87 0 - 6.2-34.4 HD3 PRO 112 - QE MET 383 far 0 87 0 - 6.7-40.9 HA LEU 62 - QE MET 83 far 0 99 0 - 8.6-13.5 HA GLU 113 - QE MET 83 far 0 97 0 - 9.2-31.6 HA3 GLY 94 - QE MET 83 far 0 100 0 - 9.5-17.1 HA GLU 113 - QE MET 383 far 0 97 0 - 9.8-38.7 HA LEU 45 - QE MET 83 far 0 71 0 - 9.9-16.3 Violated in 11 structures by 0.48 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.76: H LEU 73 + QE MET 83 OK 70 81 90 97 3.7-6.2 4.0/8123=54, 4.3/2937=48...(11) H ARG 70 + QE MET 83 OK 20 98 43 48 4.2-8.3 8321/1636=28, 4.6/1645=9...(6) H GLU 41 - QE MET 83 far 0 99 0 - 6.1-20.0 H GLU 41 - QE MET 383 far 0 99 0 - 8.9-43.7 Violated in 12 structures by 0.49 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 2 assignments used, quality = 0.99: HA MET 83 + QE MET 83 OK 99 100 100 100 1.6-4.6 3.0/8124=62, 3.0/1648=57...(13) HD2 PRO 109 - QE MET 83 far 0 100 0 - 9.7-30.9 Violated in 13 structures by 0.36 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 2 76 3 - 5.4-8.9 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.3-13.0 Violated in 20 structures by 2.73 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.03 A): 0 out of 7 assignments used, quality = 0.00: H ALA 55 - HA GLU 360 far 0 85 0 - 6.8-86.2 H GLU 54 - HA GLU 360 far 0 87 0 - 7.1-85.6 H GLU 53 - HA GLU 60 far 0 60 0 - 7.1-9.0 H ALA 55 - HA GLU 60 far 0 85 0 - 7.3-10.8 H GLU 53 - HA GLU 360 far 0 60 0 - 8.6-82.6 H ASP 120 - HA GLU 60 far 0 60 0 - 8.7-20.5 H GLU 54 - HA GLU 60 far 0 87 0 - 9.6-11.9 Violated in 20 structures by 3.73 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.80 A): 3 out of 11 assignments used, quality = 0.97: HE22 GLN 59 + QB ALA 116 OK 79 99 80 100 1.7-19.0 856=97, 1.7/850=76...(19) HZ PHE 92 + QB ALA 116 OK 77 93 83 100 2.7-15.7 176=84, 117/2.1=71...(15) QD PHE 92 + QB ALA 116 OK 45 96 48 99 3.8-14.5 2.2/1657=58, 147/1618=49...(15) HE22 GLN 59 - QB ALA 416 far 17 99 18 - 1.6-49.7 QD PHE 92 - QB ALA 416 far 12 96 13 - 3.5-30.6 HZ PHE 92 - QB ALA 416 far 9 93 10 - 3.7-49.5 H PHE 50 - QB ALA 416 far 0 97 0 - 5.4-40.6 H LEU 96 - QB ALA 416 far 0 60 0 - 5.8-46.2 HE22 GLN 107 - QB ALA 416 far 0 99 0 - 7.4-46.5 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.7-11.0 H LEU 96 - QB ALA 116 far 0 60 0 - 7.8-14.3 Violated in 3 structures by 0.79 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 8135 from fc12no.peaks (8.49, 1.25, 18.25 ppm; 3.56 A): 2 out of 10 assignments used, quality = 0.96: H ALA 116 + QB ALA 116 OK 81 81 100 100 2.0-2.2 2.9=100 H GLN 59 + QB ALA 116 OK 80 100 80 100 2.1-17.4 840=61, 837/8137=48...(18) H GLN 59 - QB ALA 416 far 17 100 18 - 1.7-51.4 H ALA 116 - QB ALA 416 far 2 81 3 - 4.2-49.5 H LEU 89 - QB ALA 116 far 0 76 0 - 5.5-21.4 H GLY 127 - QB ALA 116 far 0 100 0 - 7.9-18.4 H GLN 101 - QB ALA 116 far 0 96 0 - 8.1-13.1 H LEU 89 - QB ALA 416 far 0 76 0 - 8.2-43.2 H GLN 101 - QB ALA 416 far 0 96 0 - 8.7-50.3 H LEU 68 - QB ALA 116 far 0 63 0 - 9.6-23.4 Violated in 0 structures by 0.00 A. Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.12 A): 2 out of 28 assignments used, quality = 0.80: QB GLN 59 + QB ALA 116 OK 74 98 80 95 1.8-17.5 2.5/1622=47, 837/840=33...(12) HB2 PRO 112 + QB ALA 116 OK 22 81 38 72 3.8-5.7 8210/1618=35...(7) QB GLN 59 - QB ALA 416 far 17 98 18 - 1.9-34.3 QB GLU 114 - QB ALA 416 far 2 100 3 - 1.5-32.4 HB2 GLU 60 - QB ALA 116 far 2 99 3 - 4.4-19.6 HG2 PRO 109 - QB ALA 416 far 2 95 3 - 4.1-48.1 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.0-5.8 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.0-7.5 QB GLN 105 - QB ALA 416 far 0 73 0 - 5.4-33.2 QG GLU 90 - QB ALA 416 far 0 81 0 - 5.5-23.8 HB2 GLU 60 - QB ALA 416 far 0 99 0 - 5.5-51.1 QB GLN 105 - QB ALA 116 far 0 73 0 - 5.5-13.6 QG GLU 90 - QB ALA 116 far 0 81 0 - 5.9-17.6 HB2 LEU 118 - QB ALA 416 far 0 100 0 - 5.9-44.6 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 5.9-7.8 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 5.9-46.0 HG3 PRO 98 - QB ALA 116 far 0 89 0 - 6.3-17.9 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 6.9-14.2 QB GLU 85 - QB ALA 116 far 0 100 0 - 7.2-21.9 QB GLU 67 - QB ALA 116 far 0 100 0 - 7.7-23.0 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 7.7-44.8 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 7.9-49.8 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 8.4-20.3 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 8.6-50.9 QB GLU 85 - QB ALA 416 far 0 100 0 - 8.6-25.8 QB GLU 67 - QB ALA 416 far 0 100 0 - 9.4-26.7 QB PRO 75 - QB ALA 116 far 0 57 0 - 9.6-25.9 QB PRO 75 - QB ALA 416 far 0 57 0 - 9.6-24.1 Violated in 13 structures by 0.61 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 99 - QB ALA 116 far 2 78 3 - 3.9-15.6 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 5.4-17.5 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 6.7-12.8 HG3 GLU 60 - QB ALA 416 far 0 99 0 - 6.8-50.0 HG2 GLN 101 - QB ALA 416 far 0 93 0 - 7.8-49.6 QG GLU 99 - QB ALA 416 far 0 78 0 - 8.4-32.5 HG2 GLU 67 - QB ALA 116 far 0 93 0 - 8.7-24.1 HG2 GLU 76 - QB ALA 116 far 0 65 0 - 8.9-32.7 Violated in 20 structures by 3.55 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.62: HB3 LEU 62 + QB ALA 116 OK 62 76 83 99 2.3-20.6 3.1/1619=63, 3.1/1618=57...(18) HB3 LEU 62 - QB ALA 416 far 11 76 15 - 4.0-46.4 HB3 LEU 89 - QB ALA 116 far 2 100 3 - 5.0-21.6 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 6.5-20.2 HB3 LEU 65 - QB ALA 416 far 0 96 0 - 7.7-43.7 HB3 LEU 89 - QB ALA 416 far 0 100 0 - 7.8-41.9 Violated in 17 structures by 1.98 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 2.99 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QB ALA 416 far 0 93 0 - 4.7-23.5 QD1 LEU 96 - QB ALA 116 far 0 93 0 - 4.8-11.0 Violated in 20 structures by 3.39 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): 2 out of 20 assignments used, quality = 0.76: HB2 LEU 65 + QB ALA 61 OK 67 89 80 94 3.3-7.5 3.1/1598=64, 3.1/1597=50...(8) HB2 GLU 53 + QB ALA 61 OK 27 97 43 65 1.9-6.9 2.5/1607=34...(3) HB2 GLU 53 - QB ALA 361 far 2 97 3 - 3.2-55.9 HB3 GLN 101 - QB ALA 361 far 2 95 3 - 5.4-49.7 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 6.5-20.4 QB ARG 123 - QB ALA 361 far 0 97 0 - 7.1-26.3 HG LEU 118 - QB ALA 61 far 0 60 0 - 7.7-17.7 QB ARG 123 - QB ALA 61 far 0 97 0 - 7.8-13.5 HB VAL 104 - QB ALA 61 far 0 100 0 - 7.8-13.6 HG LEU 122 - QB ALA 361 far 0 60 0 - 7.8-42.5 HB3 PRO 98 - QB ALA 361 far 0 71 0 - 8.0-49.0 HG LEU 122 - QB ALA 61 far 0 60 0 - 8.7-14.3 HB VAL 104 - QB ALA 361 far 0 100 0 - 8.9-48.3 HB2 LEU 65 - QB ALA 361 far 0 89 0 - 8.9-49.7 HB3 GLU 125 - QB ALA 361 far 0 63 0 - 8.9-40.2 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.0-12.0 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 9.3-11.6 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.5-44.2 QG PRO 75 - QB ALA 61 far 0 76 0 - 9.9-16.0 HB2 PRO 109 - QB ALA 361 far 0 65 0 - 9.9-45.2 Violated in 12 structures by 0.41 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.35 A): 0 out of 4 assignments used, quality = 0.00: HG13 ILE 100 - QB ALA 61 far 0 85 0 - 6.3-12.7 HG13 ILE 100 - QB ALA 361 far 0 85 0 - 7.2-47.6 HG3 LYS 80 - QB ALA 61 far 0 78 0 - 9.1-22.0 HG3 LYS 80 - QB ALA 361 far 0 78 0 - 9.8-49.1 Violated in 20 structures by 3.65 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.86: HG LEU 65 + QB ALA 61 OK 69 99 70 99 3.0-6.1 2.1/1598=81, 2.1/1597=63...(9) QG2 VAL 119 + QB ALA 61 OK 54 100 55 98 4.4-11.7 238/233=70, 250/244=67...(8) QG2 VAL 119 - QB ALA 361 far 5 100 5 - 4.9-21.7 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 6.0-8.9 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.0-10.4 HG LEU 65 - QB ALA 361 far 0 99 0 - 8.6-48.0 Violated in 11 structures by 0.40 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.95 A): 0 out of 3 assignments used, quality = 0.00: H ALA 102 - QB ALA 361 far 0 99 0 - 6.3-47.8 H GLY 106 - QB ALA 361 far 0 78 0 - 8.7-46.5 H LEU 45 - QB ALA 361 far 0 78 0 - 9.9-39.3 Violated in 20 structures by 43.16 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.2 2.9=100 H ALA 61 - QB ALA 361 far 2 83 3 - 4.5-52.3 H LEU 118 - QB ALA 61 far 0 73 0 - 8.0-16.9 H GLU 114 - QB ALA 361 far 0 83 0 - 8.3-48.2 H ARG 123 - QB ALA 361 far 0 100 0 - 8.4-41.5 H GLU 114 - QB ALA 61 far 0 83 0 - 8.5-21.0 H ARG 123 - QB ALA 61 far 0 100 0 - 8.7-15.3 H LEU 118 - QB ALA 361 far 0 73 0 - 8.9-43.7 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 7 assignments used, quality = 0.77: HB THR 56 + QB ALA 55 OK 77 83 98 95 3.2-5.3 3.0/2106=51, 4.1/1707=49...(6) HB THR 56 - QB ALA 355 far 4 83 5 - 2.7-56.7 HA ALA 61 - QB ALA 55 far 2 99 3 - 3.1-9.0 HA ALA 61 - QB ALA 355 far 2 99 3 - 4.2-53.6 HA ARG 123 - QB ALA 355 far 0 90 0 - 6.9-46.6 HA ARG 123 - QB ALA 55 far 0 90 0 - 7.0-20.3 HA LEU 122 - QB ALA 355 far 0 100 0 - 9.8-45.4 Violated in 10 structures by 0.49 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 3.5-4.6 826=90, 2124/2.1=68...(10) H ALA 95 - QB ALA 355 far 7 93 8 - 4.4-50.8 H GLY 57 - QB ALA 355 far 5 90 5 - 1.9-57.6 HE21 GLN 101 - QB ALA 355 far 4 81 5 - 5.8-54.0 HE21 GLN 59 - QB ALA 355 far 2 87 3 - 5.8-52.2 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 8.1-11.6 Violated in 1 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 3 assignments used, quality = 0.00: HB3 LEU 93 - QB ALA 355 far 2 71 3 - 4.5-51.0 HB3 LEU 65 - QB ALA 355 far 0 100 0 - 8.5-50.0 HB3 LEU 65 - QB ALA 55 far 0 100 0 - 9.1-14.2 Violated in 20 structures by 8.38 A. Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.23 A): 0 out of 5 assignments used, quality = 0.00: HB2 ASP 120 - HA GLU 113 far 0 86 0 - 7.6-12.1 QD ARG 48 - HA ARG 66 far 0 42 0 - 7.8-13.8 QD ARG 48 - HA GLU 413 far 0 84 0 - 8.1-50.4 QD ARG 48 - HA ARG 366 far 0 42 0 - 8.4-54.5 HB2 ASP 120 - HA GLU 413 far 0 86 0 - 8.8-74.6 Violated in 20 structures by 3.68 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HA ARG 66 far 4 36 10 - 4.6-7.4 QD1 LEU 96 - HA GLU 113 far 0 100 0 - 7.0-15.0 QD1 LEU 96 - HA ARG 66 far 0 56 0 - 8.0-13.5 QD1 LEU 96 - HA GLU 413 far 0 100 0 - 8.5-50.1 Violated in 20 structures by 2.19 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.15 A): 3 out of 7 assignments used, quality = 0.93: QD2 LEU 62 + HA GLU 113 OK 84 99 85 100 2.4-20.7 2.1/3837=77...(23) QD1 LEU 73 + HA ARG 66 OK 39 51 93 82 2.5-6.3 3110/8226=31, 8279=28...(14) QD2 LEU 62 + HA ARG 66 OK 27 55 50 98 2.8-7.6 ~8302=47, 3148/3844=39...(24) QD2 LEU 62 - HA GLU 413 far 12 99 13 - 3.9-48.5 HB3 ARG 44 - HA ARG 66 far 0 56 0 - 8.5-14.4 QD1 LEU 73 - HA GLU 113 far 0 96 0 - 8.6-29.3 QD1 LEU 73 - HA GLU 413 far 0 96 0 - 10.0-40.9 Violated in 3 structures by 0.03 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.58: H CYS 69 + HA ARG 66 OK 43 47 98 95 3.1-4.5 8235/3844=47...(9) H LEU 65 + HA ARG 66 OK 26 33 100 80 4.9-5.6 3.9/2356=24, 3.9/2355=24...(9) H GLU 60 - HA GLU 413 far 2 70 3 - 5.8-81.2 H LEU 65 - HA GLU 113 far 0 70 0 - 6.4-27.9 H GLU 60 - HA GLU 113 far 0 70 0 - 6.5-25.3 H LEU 65 - HA GLU 413 far 0 70 0 - 7.9-75.4 H CYS 69 - HA GLU 113 far 0 91 0 - 8.4-31.5 HE ARG 44 - HA ARG 66 far 0 27 0 - 9.0-13.7 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 6 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 100 1.9-4.5 2.5/1731=72, ~2779=59...(10) HG3 GLU 114 - QG2 VAL 77 far 5 100 5 - 4.3-38.2 HG3 GLU 85 - QG2 VAL 77 far 5 99 5 - 4.2-14.2 HG2 PRO 40 - QG2 VAL 77 far 3 100 3 - 3.5-22.5 HB2 LEU 89 - QG2 VAL 77 far 0 100 0 - 6.8-16.6 HG2 PRO 40 - QG2 VAL 377 far 0 100 0 - 9.1-44.8 Violated in 6 structures by 0.05 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.7-2.5 4.0=100 H ALA 117 - QG2 VAL 77 far 0 78 0 - 9.0-33.0 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 1 assignment used, quality = 0.00: H GLU 125 - QB ALA 395 far 2 94 3 - 5.3-35.0 Violated in 20 structures by 50.50 A. Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.97 A): 2 out of 8 assignments used, quality = 0.95: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.5 2.9=100 HE21 GLN 101 + QB ALA 95 OK 25 81 43 74 4.5-8.8 452/3.6=21, 1202/3311=21...(9) H GLY 57 - QB ALA 395 far 2 90 3 - 4.2-48.5 HE21 GLN 59 - QB ALA 95 far 2 87 3 - 2.5-12.2 HE21 GLN 59 - QB ALA 395 far 0 87 0 - 6.7-43.1 H GLY 57 - QB ALA 95 far 0 90 0 - 7.0-10.3 H ALA 95 - QB ALA 395 far 0 93 0 - 8.3-51.6 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 8.7-48.8 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 10 assignments used, quality = 0.94: HA TYR 52 + QB ALA 95 OK 94 100 95 99 2.2-5.3 2.5/1713=69, 3.0/1727=64...(8) HA TYR 52 - QB ALA 395 far 5 100 5 - 4.4-51.7 HD2 PRO 58 - QB ALA 95 far 2 97 3 - 4.5-11.0 HD2 PRO 58 - QB ALA 395 far 0 97 0 - 6.4-45.1 HA GLU 114 - QB ALA 395 far 0 92 0 - 6.6-42.8 HA ALA 102 - QB ALA 395 far 0 57 0 - 7.8-44.6 HA GLN 64 - QB ALA 95 far 0 87 0 - 8.1-10.9 HA ALA 102 - QB ALA 95 far 0 57 0 - 8.9-11.7 HA ALA 63 - QB ALA 95 far 0 100 0 - 9.0-11.5 HA GLU 85 - QB ALA 95 far 0 60 0 - 9.4-11.9 Violated in 12 structures by 0.41 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.37 A): 2 out of 14 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.1-5.0 3.6/1111=78, 2.9/1725=69...(12) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 3.9-5.0 3.6/1111=78, 2.9/1725=69...(13) HA LEU 62 - QB ALA 95 far 7 100 8 - 5.2-7.9 HA GLU 113 - QB ALA 395 far 0 93 0 - 6.0-46.3 HA ARG 66 - QB ALA 95 far 0 90 0 - 6.6-10.9 HA LEU 84 - QB ALA 95 far 0 81 0 - 7.6-12.3 HA LEU 45 - QB ALA 95 far 0 81 0 - 7.7-13.9 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 7.9-21.0 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 8.7-48.1 HA LEU 62 - QB ALA 395 far 0 100 0 - 9.0-49.6 HA VAL 104 - QB ALA 95 far 0 94 0 - 9.0-13.9 HA2 GLY 94 - QB ALA 395 far 0 65 0 - 9.5-51.7 HA VAL 104 - QB ALA 395 far 0 94 0 - 9.6-43.8 HA GLU 113 - QB ALA 95 far 0 93 0 - 9.9-18.1 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 7 assignments used, quality = 0.87: QD1 LEU 65 + QB ALA 95 OK 87 97 90 100 2.4-5.6 2.1/1711=70, 284/278=64...(13) QD1 LEU 87 - QB ALA 95 far 2 71 3 - 3.8-9.4 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.1-9.7 QD1 LEU 65 - QB ALA 395 far 0 97 0 - 6.6-25.7 QD1 LEU 84 - QB ALA 95 far 0 71 0 - 7.1-11.8 HG LEU 73 - QB ALA 95 far 0 65 0 - 8.2-13.6 Violated in 12 structures by 0.46 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 1.5-4.5 2.1/1712=88, 281/278=80...(17) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 7.1-25.2 HG2 ARG 44 - QB ALA 95 far 0 96 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.29: QD1 LEU 68 + QB ALA 95 OK 29 92 33 96 4.6-8.1 279/278=71, 269/267=52...(5) QD1 LEU 68 - QB ALA 395 far 0 92 0 - 6.3-25.0 Violated in 20 structures by 1.80 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 0 out of 19 assignments used, quality = 0.00: HB2 LEU 65 - QB ALA 95 poor 20 100 20 - 3.2-7.7 HB2 LEU 93 - QB ALA 95 poor 17 85 20 - 5.4-6.6 HB3 GLU 125 - QB ALA 395 far 9 93 10 - 3.8-37.1 HB3 GLN 101 - QB ALA 95 far 5 100 5 - 5.3-8.8 HB2 GLU 53 - QB ALA 395 far 4 73 5 - 3.9-52.9 HB2 GLU 53 - QB ALA 95 far 2 73 3 - 5.7-9.0 QB ARG 46 - QB ALA 95 far 2 71 3 - 3.3-10.6 HG LEU 118 - QB ALA 395 far 0 92 0 - 6.2-40.9 QB ARG 46 - QB ALA 395 far 0 71 0 - 6.4-28.4 QB ARG 123 - QB ALA 395 far 0 73 0 - 6.6-23.6 HB VAL 104 - QB ALA 95 far 0 90 0 - 7.3-12.0 HG LEU 122 - QB ALA 395 far 0 92 0 - 7.7-39.4 HB VAL 104 - QB ALA 395 far 0 90 0 - 8.2-45.1 QB ARG 70 - QB ALA 95 far 0 60 0 - 8.6-13.5 HB3 GLN 101 - QB ALA 395 far 0 100 0 - 8.7-46.7 QB ARG 123 - QB ALA 95 far 0 73 0 - 9.1-15.0 HB2 LEU 93 - QB ALA 395 far 0 85 0 - 9.6-50.7 HB2 LEU 65 - QB ALA 395 far 0 100 0 - 9.7-50.7 HG LEU 122 - QB ALA 95 far 0 92 0 - 9.8-15.7 Violated in 17 structures by 0.57 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.50 A): 0 out of 10 assignments used, quality = 0.00: QG GLU 125 - QB ALA 395 far 7 73 10 - 3.4-21.8 HB VAL 88 - QB ALA 95 far 5 100 5 - 3.1-9.2 HB2 LEU 87 - QB ALA 95 far 2 100 3 - 5.6-10.7 QG GLU 99 - QB ALA 395 far 2 97 3 - 5.1-27.5 HG3 GLU 60 - QB ALA 395 far 2 68 3 - 5.3-50.7 HG3 GLU 60 - QB ALA 95 far 2 68 3 - 5.8-11.1 HB2 PRO 126 - QB ALA 395 far 0 90 0 - 6.9-33.3 QG GLU 99 - QB ALA 95 far 0 97 0 - 8.3-10.4 QB GLN 107 - QB ALA 395 far 0 60 0 - 8.7-25.4 QB GLN 107 - QB ALA 95 far 0 60 0 - 9.2-16.2 Violated in 16 structures by 1.45 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.63 A): 0 out of 7 assignments used, quality = 0.00: HB3 ASP 120 - QB ALA 395 far 2 100 3 - 3.9-41.0 HG2 GLN 64 - QB ALA 95 far 0 99 0 - 6.0-10.3 HA ARG 44 - QB ALA 95 far 0 94 0 - 6.6-11.7 QB PRO 40 - QB ALA 95 far 0 90 0 - 6.9-15.0 HB3 ASP 120 - QB ALA 95 far 0 100 0 - 7.3-16.9 HG2 GLN 71 - QB ALA 95 far 0 93 0 - 9.1-15.1 HG2 GLN 64 - QB ALA 395 far 0 99 0 - 9.6-52.6 Violated in 20 structures by 3.58 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.83: HB3 HIS 51 + QB ALA 95 OK 83 99 88 96 2.6-6.3 3.0/1718=58, 4.0/1727=44...(8) HB3 HIS 51 - QB ALA 395 far 5 99 5 - 4.6-54.6 QD ARG 48 - QB ALA 95 far 4 71 5 - 4.8-9.3 QD ARG 48 - QB ALA 395 far 0 71 0 - 5.8-31.3 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 5.8-8.6 HB3 CYS 49 - QB ALA 395 far 0 89 0 - 7.2-47.7 Violated in 14 structures by 0.73 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.93: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.2 3.1=100 QD1 LEU 93 + QD2 LEU 96 OK 56 100 58 98 3.2-7.1 ~3318=66, 3.8/3260=47...(14) QD1 LEU 118 - QD2 LEU 96 poor 17 99 38 46 4.5-10.7 5.0/1315=35, 3919/183=7...(4) QD2 LEU 118 - QD2 LEU 96 far 7 73 10 - 4.6-10.7 QD1 LEU 118 - QD2 LEU 396 far 5 99 5 - 5.1-20.4 HB3 LEU 96 - QD2 LEU 396 far 0 84 0 - 6.0-49.5 QD1 LEU 93 - QD2 LEU 396 far 0 100 0 - 6.1-22.6 QD2 LEU 118 - QD2 LEU 396 far 0 73 0 - 6.8-19.8 QD2 LEU 68 - QD2 LEU 96 far 0 57 0 - 9.1-13.2 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 21 assignments used, quality = 0.98: HG3 PRO 97 + QD2 LEU 96 OK 95 95 100 100 1.8-5.1 2.3/1751=83, 2.3/3327=77...(13) HB3 PRO 58 + QD2 LEU 96 OK 65 94 70 99 2.3-8.6 2140/1753=57, 170/183=55...(17) HG3 PRO 97 - QD2 LEU 396 far 14 95 15 - 4.3-49.1 QB GLN 105 - QD2 LEU 96 far 10 99 10 - 5.6-10.2 HG3 PRO 98 - QD2 LEU 96 lone 5 93 30 17 5.3-9.1 3418/284=9, 2.3/8181=4, 3410=4 QB GLN 105 - QD2 LEU 396 far 2 99 3 - 2.2-33.3 HB3 PRO 58 - QD2 LEU 396 far 2 94 3 - 3.5-49.7 HG2 PRO 109 - QD2 LEU 96 far 2 86 3 - 5.6-14.0 QB GLN 59 - QD2 LEU 96 far 2 78 3 - 5.2-11.3 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 6.2-48.1 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 6.6-45.8 HB3 PRO 38 - QD2 LEU 96 far 0 98 0 - 6.9-26.2 QB GLN 59 - QD2 LEU 396 far 0 78 0 - 7.1-32.4 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.2-13.9 QG PRO 126 - QD2 LEU 396 far 0 82 0 - 7.8-23.2 HB2 GLU 125 - QD2 LEU 396 far 0 60 0 - 8.0-40.4 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.1-13.7 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 8.2-47.8 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 8.3-16.1 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 8.4-14.9 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 9.5-30.3 Violated in 1 structures by 0.02 A. Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: QB TYR 52 + QD2 LEU 96 OK 93 93 100 100 2.0-4.7 2.1/252=88, 2060=68...(14) QB TYR 52 - QD2 LEU 396 far 7 93 8 - 2.8-33.0 Violated in 10 structures by 0.26 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.14 A): 1 out of 7 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.5-3.5 3.8=100 HA LEU 96 - QD2 LEU 396 far 2 98 3 - 4.9-50.2 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 7.6-10.0 HA GLU 85 - QD2 LEU 96 far 0 90 0 - 8.1-12.6 HA ALA 43 - QD2 LEU 96 far 0 97 0 - 9.0-18.9 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 9.1-14.9 HA2 GLY 39 - QD2 LEU 96 far 0 99 0 - 9.8-24.8 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.48 A): 3 out of 22 assignments used, quality = 0.98: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 1.4-3.4 3413=95, 1.8/3327=88...(26) HD3 PRO 58 + QD2 LEU 96 OK 33 98 35 95 1.8-9.2 2156/1753=61...(12) HA GLU 54 + QD2 LEU 96 OK 22 73 38 79 4.4-9.2 2183/240=49, 2184/252=42...(8) HA3 GLY 94 - QD2 LEU 96 poor 19 84 23 - 4.4-8.0 HD2 PRO 97 - QD2 LEU 396 far 14 96 15 - 4.0-51.0 HA VAL 104 - QD2 LEU 96 far 12 97 13 - 5.2-9.1 HD3 PRO 98 - QD2 LEU 96 poor 10 62 40 42 4.2-7.7 3.8/1747=11, 245/284=8...(8) HD3 PRO 58 - QD2 LEU 396 far 7 98 8 - 4.4-49.4 HA GLU 54 - QD2 LEU 396 far 7 73 10 - 4.6-51.8 HD3 PRO 98 - QD2 LEU 396 far 3 62 5 - 5.3-49.3 HA LEU 62 - QD2 LEU 96 far 2 68 3 - 6.0-10.1 HA VAL 104 - QD2 LEU 396 far 0 97 0 - 6.1-47.8 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 8.2-13.7 HA3 GLY 94 - QD2 LEU 396 far 0 84 0 - 8.2-46.5 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.3-16.1 HA ARG 66 - QD2 LEU 96 far 0 99 0 - 8.3-13.9 HD2 PRO 126 - QD2 LEU 396 far 0 91 0 - 8.5-39.3 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 8.8-13.0 HD2 PRO 126 - QD2 LEU 96 far 0 91 0 - 9.1-16.6 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 9.1-50.2 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.7-45.7 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 9.7-47.5 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 9 assignments used, quality = 1.00: HG LEU 84 + QD2 LEU 73 OK 92 97 95 100 3.9-5.8 2.1/3067=86, 2993/2.1=76...(20) HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 2.0-5.7 2.1/3134=87, 3132=83...(28) HG LEU 86 + QD2 LEU 73 OK 85 85 100 100 2.3-4.8 2.1/3068=91, 3066=84...(16) HB3 ARG 74 - QD2 LEU 73 poor 19 68 28 - 5.2-7.4 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 6.3-19.8 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 6.5-9.7 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 6.9-32.3 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 7.6-41.4 HB3 GLU 41 - QD2 LEU 373 far 0 63 0 - 8.6-43.6 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 8 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.7-3.2 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 8 63 13 - 4.3-8.8 QD ARG 46 - QD2 LEU 373 far 2 97 3 - 6.0-32.8 HD2 ARG 108 - QD2 LEU 73 far 2 83 3 - 5.3-32.0 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 6.3-13.8 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 7.2-14.1 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 8.0-45.1 HB2 PHE 50 - QD2 LEU 73 far 0 96 0 - 9.4-12.1 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 7 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 95 95 100 100 1.7-4.8 3133=89, 3115/2.1=78...(35) QD1 LEU 84 + QD2 LEU 73 OK 95 95 100 100 2.0-3.7 3067=92, 2997/2.1=74...(31) ?HB3 LEU 73 + QD2 LEU 73 OK 79 91 100 87 2.7-3.2 1636/2937=28...(13) QD2 LEU 89 - QD2 LEU 73 far 0 94 0 - 6.5-9.2 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.7-9.2 QD2 LEU 45 - QD2 LEU 73 far 0 83 0 - 7.9-12.3 QD2 LEU 45 - QD2 LEU 373 far 0 83 0 - 8.9-23.4 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 7 assignments used, quality = 0.98: QD2 LEU 86 + QD2 LEU 73 OK 95 95 100 100 1.6-3.9 2.1/3068=84, 2.1/3066=55...(21) ?HB3 LEU 73 + QD2 LEU 73 OK 48 97 100 50 2.7-3.2 1004/1001=21, 224/227=20...(6) QG2 VAL 77 - QD2 LEU 73 poor 18 92 20 - 1.9-9.2 QG1 VAL 77 - QD2 LEU 73 far 10 96 10 - 1.8-10.3 QG1 VAL 88 - QD2 LEU 73 far 2 93 3 - 5.3-8.1 QQG VAL 104 - QD2 LEU 73 far 0 66 0 - 6.9-17.8 QD1 LEU 122 - QD2 LEU 373 far 0 58 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.22 A): 3 out of 16 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 70 83 85 99 1.6-12.4 2.3/1760=43, 2.3/2140=42...(21) HG2 PRO 97 + QG2 VAL 119 OK 28 100 40 69 1.7-12.1 243/250=31, 231/238=21...(8) HG2 PRO 58 - QG2 VAL 419 far 14 83 18 - 1.7-50.4 HG2 PRO 97 - QG2 VAL 419 far 5 100 5 - 2.6-50.1 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 4.8-49.7 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 5.2-10.8 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 5.3-9.5 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 5.3-33.0 QB GLN 107 - QG2 VAL 419 far 0 87 0 - 5.7-31.8 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 6.0-11.0 HG3 GLU 114 - QG2 VAL 419 far 0 97 0 - 6.8-45.3 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.8-11.9 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 8.3-17.7 HB2 LEU 89 - QG2 VAL 419 far 0 92 0 - 9.1-41.2 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 9.8-27.6 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 2 assignments used, quality = 0.76: QE TYR 52 + QG2 VAL 119 OK 76 98 78 100 1.7-8.9 238=96, 2.2/250=62...(19) QE TYR 52 - QG2 VAL 419 far 10 98 10 - 3.2-32.8 Violated in 13 structures by 0.97 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.89: H LEU 118 + QG2 VAL 119 OK 89 92 100 97 3.0-5.9 8239/2.1=81, 531/3979=73...(5) H LEU 118 - QG2 VAL 419 far 5 92 5 - 3.7-47.4 H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.0-9.5 H GLU 114 - QG2 VAL 419 far 0 85 0 - 6.3-45.9 Violated in 10 structures by 0.62 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.6-3.8 4.3=100 H ASP 120 - QG2 VAL 419 far 5 100 5 - 3.4-48.1 H ALA 55 - QG2 VAL 119 far 0 98 0 - 6.7-12.5 H ALA 55 - QG2 VAL 419 far 0 98 0 - 7.3-50.4 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 5 assignments used, quality = 0.00: QD1 LEU 96 - QG1 VAL 88 poor 7 87 28 30 3.8-7.9 148/2760=13, 1679/1681=9...(5) ?HB3 LEU 73 - QG1 VAL 77 far 4 73 5 - 3.9-10.8 QD1 LEU 96 - QG1 VAL 77 far 0 86 0 - 8.2-21.1 QD1 LEU 96 - QG1 VAL 388 far 0 87 0 - 9.5-23.1 Violated in 20 structures by 2.21 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 1 out of 13 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.0-2.5 3.2=100 HA PRO 109 - QG1 VAL 77 far 3 57 5 - 3.5-36.4 HB2 SER 79 - QG1 VAL 77 far 2 94 3 - 4.8-9.9 HA SER 79 - QG1 VAL 77 far 0 94 0 - 6.3-8.2 HA SER 79 - QG1 VAL 88 far 0 95 0 - 6.6-14.4 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.9-13.7 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 7.3-25.0 HB2 SER 79 - QG1 VAL 88 far 0 95 0 - 7.3-13.3 HA3 GLY 57 - QG1 VAL 88 far 0 98 0 - 8.1-11.4 HA PRO 109 - QG1 VAL 388 far 0 57 0 - 8.3-42.2 HA3 GLY 57 - QG1 VAL 388 far 0 98 0 - 8.4-46.6 HA VAL 77 - QG1 VAL 88 far 0 99 0 - 8.6-16.4 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.7-44.1 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 8 assignments used, quality = 0.00: H CYS 69 - QG1 VAL 88 far 12 99 13 - 4.5-7.2 H GLU 60 - QG1 VAL 88 far 0 90 0 - 6.7-8.7 H GLN 105 - QG1 VAL 88 far 0 89 0 - 7.0-17.5 H GLY 39 - QG1 VAL 77 far 0 90 0 - 7.3-23.0 H GLU 60 - QG1 VAL 388 far 0 90 0 - 7.6-47.4 H CYS 69 - QG1 VAL 77 far 0 99 0 - 8.2-13.9 H GLN 105 - QG1 VAL 388 far 0 89 0 - 9.2-45.3 H GLN 105 - QG1 VAL 77 far 0 88 0 - 9.5-32.8 Violated in 20 structures by 2.11 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.99: QD2 LEU 62 + QG1 VAL 88 OK 99 100 100 100 1.4-2.5 2262=84, 2.1/2270=42...(32) QD1 LEU 73 - QG1 VAL 77 far 5 100 5 - 3.7-10.2 QD1 LEU 73 - QG1 VAL 88 far 2 100 3 - 4.2-6.5 ?HB3 LEU 73 - QG1 VAL 77 far 2 40 5 - 3.9-10.8 HB3 ARG 44 - QG1 VAL 77 far 0 95 0 - 5.9-19.7 QD2 LEU 62 - QG1 VAL 77 far 0 100 0 - 6.5-15.9 HB3 ARG 44 - QG1 VAL 88 far 0 94 0 - 8.1-14.4 QD2 LEU 62 - QG1 VAL 388 far 0 100 0 - 8.4-24.0 Violated in 1 structures by 0.05 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.65 A): 1 out of 11 assignments used, quality = 0.93: HB3 LEU 62 + QG1 VAL 88 OK 93 99 98 97 2.0-4.8 3.1/8196=65, 3.1/2270=50...(13) HG3 GLN 91 - QG1 VAL 88 poor 16 62 40 64 3.6-6.7 295/8203=37...(3) HB3 LEU 89 - QG1 VAL 88 poor 12 67 30 61 3.5-6.8 3.9/3166=33, 4.6/8205=21...(8) ?HB3 LEU 73 - QG1 VAL 77 far 4 87 5 - 3.9-10.8 HB3 LEU 89 - QG1 VAL 77 far 0 68 0 - 5.5-17.8 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 6.2-9.2 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 6.3-25.3 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 8.1-47.5 HB3 LEU 62 - QG1 VAL 388 far 0 99 0 - 8.3-48.1 HB3 LEU 62 - QG1 VAL 77 far 0 99 0 - 9.2-18.2 Violated in 11 structures by 0.34 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.71 A): 1 out of 13 assignments used, quality = 0.82: QG ARG 66 + QG1 VAL 88 OK 82 84 98 100 1.9-5.1 2.1/3147=81, 8230/2.1=68...(21) QG ARG 74 - QG1 VAL 77 poor 16 93 48 37 3.1-10.5 2673/4.3=33, ~2775=6 QB ALA 63 - QG1 VAL 88 far 8 75 10 - 4.7-6.8 HB2 LEU 96 - QG1 VAL 88 far 3 62 5 - 5.0-10.4 ?HB3 LEU 73 - QG1 VAL 77 far 3 52 5 - 3.9-10.8 QG ARG 66 - QG1 VAL 77 far 0 85 0 - 6.9-14.6 HG12 ILE 100 - QG1 VAL 88 far 0 99 0 - 7.0-13.6 QB ALA 63 - QG1 VAL 77 far 0 76 0 - 7.1-15.6 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 7.2-13.3 QB ALA 63 - QG1 VAL 388 far 0 75 0 - 7.8-24.8 QG ARG 66 - QG1 VAL 388 far 0 84 0 - 9.0-33.4 HB3 LEU 122 - QG1 VAL 388 far 0 100 0 - 9.7-38.1 Violated in 12 structures by 0.40 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.35 A): 2 out of 14 assignments used, quality = 0.87: QB ARG 66 + QG1 VAL 88 OK 82 91 90 100 2.2-4.5 2426=60, 2425/2.1=51...(27) QB ALA 61 + QG1 VAL 88 OK 27 88 35 88 4.2-5.9 1667/8204=32...(11) HG LEU 96 - QG1 VAL 88 far 2 100 3 - 4.5-10.4 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 4.9-15.1 HB3 PRO 109 - QG1 VAL 77 far 0 97 0 - 4.9-36.0 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 5.0-24.6 QB ARG 66 - QG1 VAL 77 far 0 92 0 - 6.5-13.4 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 6.8-11.8 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 6.8-25.3 HB3 PRO 109 - QG1 VAL 388 far 0 97 0 - 7.3-41.4 HB2 LYS 80 - QG1 VAL 388 far 0 100 0 - 8.7-45.6 HB2 LEU 122 - QG1 VAL 388 far 0 62 0 - 9.3-38.9 QB ARG 66 - QG1 VAL 388 far 0 91 0 - 9.4-32.3 HB2 LEU 122 - QG1 VAL 88 far 0 62 0 - 9.9-16.6 Violated in 12 structures by 0.26 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 2 out of 24 assignments used, quality = 0.96: HG3 GLU 76 + QG1 VAL 77 OK 91 98 98 95 1.9-4.8 2753=40, 2753/2.1=33...(8) HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HB2 LEU 89 - QG1 VAL 88 poor 15 65 40 56 3.4-6.9 3.9/3166=29, 4.6/8205=19...(7) HG3 GLU 114 - QG1 VAL 77 far 4 76 5 - 3.2-38.2 HG2 PRO 40 - QG1 VAL 77 far 3 68 5 - 3.5-21.9 HG3 GLU 114 - QG1 VAL 88 far 2 75 3 - 4.9-25.4 HB2 LEU 89 - QG1 VAL 77 far 2 65 3 - 4.5-19.1 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.1-8.5 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 5.4-23.7 QB GLN 107 - QG1 VAL 88 far 0 99 0 - 5.5-19.5 QB GLN 107 - QG1 VAL 77 far 0 99 0 - 6.1-29.2 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 6.5-17.1 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 6.9-48.4 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 7.0-44.8 HB VAL 88 - QG1 VAL 77 far 0 57 0 - 7.0-18.5 HG2 PRO 97 - QG1 VAL 88 far 0 98 0 - 7.5-13.4 QG GLU 54 - QG1 VAL 388 far 0 59 0 - 7.8-32.8 QB GLN 107 - QG1 VAL 388 far 0 99 0 - 7.9-25.9 QG GLU 125 - QG1 VAL 388 far 0 96 0 - 7.9-21.8 HG3 GLU 76 - QG1 VAL 88 far 0 98 0 - 8.8-15.8 HB VAL 119 - QG1 VAL 388 far 0 75 0 - 9.0-43.1 HB2 PRO 38 - QG1 VAL 77 far 0 68 0 - 9.2-22.8 QG GLU 54 - QG1 VAL 88 far 0 59 0 - 9.4-13.7 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 9.6-48.7 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 7 assignments used, quality = 0.00: HD3 ARG 108 - QG1 VAL 77 far 7 100 8 - 3.2-37.1 HA CYS 69 - QG1 VAL 88 far 3 70 5 - 4.6-8.8 HD3 ARG 108 - QG1 VAL 88 far 2 100 3 - 4.4-26.9 HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 6.0-10.9 HD3 ARG 70 - QG1 VAL 88 far 0 75 0 - 6.2-11.6 HA CYS 69 - QG1 VAL 77 far 0 71 0 - 6.7-13.5 HD3 ARG 108 - QG1 VAL 388 far 0 100 0 - 9.5-46.6 Violated in 17 structures by 2.07 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.24 A): 3 out of 20 assignments used, quality = 1.00: HA ARG 66 + QG1 VAL 88 OK 90 100 90 100 2.3-4.7 2429/2.1=60, 2.5/3147=58...(30) HD3 PRO 112 + QG1 VAL 88 OK 83 99 85 99 1.8-27.1 2.3/3777=52, 3.0/3796=40...(25) HA LEU 62 + QG1 VAL 88 OK 82 86 100 96 1.9-4.0 147/8196=39, 3.0/8197=34...(19) HD3 PRO 112 - QG1 VAL 388 far 15 99 15 - 1.6-48.8 HA2 GLY 110 - QG1 VAL 77 far 8 83 10 - 1.9-39.4 HA GLU 113 - QG1 VAL 388 far 2 100 3 - 4.5-46.8 HD3 PRO 112 - QG1 VAL 77 far 2 99 3 - 4.4-38.1 HA3 GLY 94 - QG1 VAL 88 far 2 96 3 - 3.9-9.2 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 4.8-23.2 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 5.1-9.9 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 6.0-14.6 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 6.3-28.0 HD2 PRO 97 - QG1 VAL 88 far 0 84 0 - 6.4-11.8 HA VAL 104 - QG1 VAL 88 far 0 100 0 - 6.5-18.1 HA2 GLY 110 - QG1 VAL 388 far 0 82 0 - 6.7-44.6 HA GLU 113 - QG1 VAL 77 far 0 100 0 - 7.0-35.3 HA ARG 66 - QG1 VAL 77 far 0 100 0 - 7.2-14.3 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 7.3-45.7 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 7.7-10.6 HA VAL 104 - QG1 VAL 77 far 0 100 0 - 8.9-30.6 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 7 assignments used, quality = 0.82: HZ PHE 47 + QG1 VAL 88 OK 82 97 85 100 2.1-16.0 294/2.1=69, 293=64...(15) HD1 TRP 72 - QG1 VAL 77 far 7 95 8 - 2.6-14.8 H LEU 86 - QG1 VAL 88 far 5 100 5 - 4.5-7.4 HZ PHE 47 - QG1 VAL 388 far 5 97 5 - 4.7-46.7 H LEU 86 - QG1 VAL 77 far 3 100 3 - 5.0-13.8 HZ PHE 47 - QG1 VAL 77 far 0 97 0 - 8.1-23.4 HD1 TRP 72 - QG1 VAL 88 far 0 94 0 - 9.1-11.9 Violated in 13 structures by 0.90 A. Peak 8204 from fc12no.peaks (7.32, 0.90, 21.81 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.21: QE PHE 50 + QG1 VAL 88 OK 21 70 55 53 3.2-6.8 271/8282=35, 78/886=16 H TRP 72 - QG1 VAL 77 far 3 60 5 - 5.2-13.2 H TRP 72 - QG1 VAL 88 far 0 59 0 - 8.0-10.5 QE PHE 50 - QG1 VAL 388 far 0 70 0 - 9.0-33.9 Violated in 20 structures by 1.41 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.12 A): 2 out of 12 assignments used, quality = 0.89: H GLU 90 + QG1 VAL 88 OK 81 94 93 93 1.9-5.7 404/4.1=50, 403/1159=49...(9) H ALA 63 + QG1 VAL 88 OK 41 99 43 97 4.4-6.2 904/8196=53, 176/886=45...(8) H ALA 117 - QG1 VAL 88 far 0 67 0 - 6.5-20.2 H GLU 90 - QG1 VAL 77 far 0 95 0 - 6.8-18.2 H HIS 51 - QG1 VAL 88 far 0 98 0 - 7.1-10.1 H HIS 51 - QG1 VAL 388 far 0 98 0 - 7.1-49.1 H ALA 117 - QG1 VAL 388 far 0 67 0 - 7.8-42.4 H ALA 117 - QG1 VAL 77 far 0 68 0 - 7.9-32.9 H THR 56 - QG1 VAL 88 far 0 86 0 - 9.5-13.2 H GLU 90 - QG1 VAL 388 far 0 94 0 - 9.6-47.0 H THR 56 - QG1 VAL 388 far 0 86 0 - 9.6-50.1 H ALA 63 - QG1 VAL 388 far 0 99 0 - 9.8-49.2 Violated in 18 structures by 0.50 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.26 A): 0 out of 5 assignments used, quality = 0.00: H LEU 84 - QG1 VAL 77 far 3 63 5 - 5.0-11.2 H LEU 84 - QG1 VAL 88 far 2 62 3 - 5.8-8.7 H GLY 106 - QG1 VAL 88 far 0 98 0 - 8.6-19.8 H ALA 102 - QG1 VAL 88 far 0 99 0 - 8.6-14.7 H GLY 106 - QG1 VAL 388 far 0 98 0 - 9.0-43.8 Violated in 20 structures by 2.15 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.56: QB ALA 116 + QD2 LEU 62 OK 56 64 88 100 2.2-14.8 1618=63, 1619/2.1=49...(30) QB ALA 116 - QD2 LEU 362 far 8 64 13 - 3.4-22.1 QG2 THR 56 - QD2 LEU 62 far 5 97 5 - 4.7-8.4 HG3 GLN 91 - QD2 LEU 62 far 2 99 3 - 4.7-8.1 QG2 THR 56 - QD2 LEU 362 far 2 97 3 - 4.8-26.7 HB2 LEU 73 - QD2 LEU 62 far 0 87 0 - 8.1-11.6 Violated in 17 structures by 1.51 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.60 A): 2 out of 9 assignments used, quality = 0.91: QB ALA 61 + QD2 LEU 62 OK 79 86 93 100 2.1-5.3 8145/8215=48, 1595=45...(22) QB ARG 66 + QD2 LEU 62 OK 57 92 65 95 2.3-6.2 3147/8196=53...(16) HB3 PRO 109 - QD2 LEU 62 far 12 96 13 - 4.3-22.0 QB ALA 61 - QD2 LEU 362 far 2 86 3 - 5.1-26.4 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 5.3-8.9 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 6.4-15.4 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 7.2-43.1 HB2 LEU 122 - QD2 LEU 362 far 0 64 0 - 7.7-40.5 HB2 LEU 122 - QD2 LEU 62 far 0 64 0 - 8.9-14.5 Violated in 6 structures by 0.11 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.49 A): 1 out of 21 assignments used, quality = 0.82: HB2 PRO 112 + QD2 LEU 62 OK 82 96 85 100 1.4-21.9 3752=67, 3792/2.1=53...(33) HB2 PRO 112 - QD2 LEU 362 far 14 96 15 - 1.9-49.8 QB GLN 59 - QD2 LEU 362 far 2 100 3 - 4.5-30.8 QB GLN 59 - QD2 LEU 62 far 2 100 3 - 4.7-6.9 HG2 PRO 109 - QD2 LEU 62 far 2 100 3 - 4.9-20.3 QB GLN 105 - QD2 LEU 362 far 2 93 3 - 4.8-31.6 HB2 GLU 60 - QD2 LEU 62 far 2 86 3 - 4.4-8.9 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 5.5-20.0 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.8-8.9 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 6.3-28.8 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 6.5-8.8 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 6.8-12.1 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 7.0-17.4 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 7.0-44.1 QB PRO 75 - QD2 LEU 62 far 0 84 0 - 7.4-15.2 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 7.6-15.2 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 7.7-40.6 HG3 PRO 98 - QD2 LEU 362 far 0 99 0 - 8.1-45.9 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 8.6-50.1 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.1-47.1 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 9.3-29.4 Violated in 3 structures by 1.67 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.06 A): 1 out of 11 assignments used, quality = 0.74: HG2 GLU 113 + QD2 LEU 62 OK 74 96 78 99 3.7-22.3 3832/2.1=50, 3833=46...(11) HG2 GLU 113 - QD2 LEU 362 far 12 96 13 - 3.9-49.2 HG3 GLN 59 - QD2 LEU 362 far 2 99 3 - 5.3-47.5 QB GLU 90 - QD2 LEU 62 far 2 89 3 - 4.8-8.3 QG GLN 107 - QD2 LEU 62 far 2 87 3 - 4.1-16.3 HG3 GLN 64 - QD2 LEU 62 far 2 64 3 - 5.5-9.3 HG3 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.0-8.7 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 6.8-27.9 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 7.7-48.3 QG GLN 107 - QD2 LEU 362 far 0 87 0 - 8.5-28.9 HG3 GLN 71 - QD2 LEU 62 far 0 99 0 - 10.0-14.4 Violated in 18 structures by 2.43 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.78: HB3 PHE 92 + QD2 LEU 62 OK 64 64 100 100 1.7-4.4 2.5/147=71, 1.8/3238=53...(17) HD3 ARG 66 + QD2 LEU 62 OK 39 92 53 81 3.3-7.7 ~8302=35, 3.2/8209=26...(13) HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 7.8-12.1 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 8.3-41.1 Violated in 3 structures by 0.02 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.44 A): 2 out of 20 assignments used, quality = 0.77: HD3 PRO 112 + QD2 LEU 62 OK 61 81 75 99 3.7-24.4 3.0/8210=52, 2.3/3747=47...(22) HA GLU 113 + QD2 LEU 62 OK 42 62 70 97 2.4-20.7 3.9/8211=35, 3837/2.1=34...(18) HA ARG 66 - QD2 LEU 62 poor 15 67 23 - 2.8-7.6 HD3 PRO 112 - QD2 LEU 362 far 8 81 10 - 3.8-47.7 HA GLU 113 - QD2 LEU 362 far 8 62 13 - 3.9-48.5 HA2 GLY 110 - QD2 LEU 62 far 2 98 3 - 4.7-25.4 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 5.4-8.3 HD2 PRO 97 - QD2 LEU 62 far 0 98 0 - 5.6-10.5 HD3 PRO 58 - QD2 LEU 362 far 0 96 0 - 5.6-47.4 HA VAL 104 - QD2 LEU 62 far 0 59 0 - 5.8-15.7 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 6.8-14.9 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 7.4-12.7 HA2 GLY 110 - QD2 LEU 362 far 0 98 0 - 7.9-46.3 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 8.0-12.2 HD3 PRO 98 - QD2 LEU 362 far 0 97 0 - 8.0-47.1 HA GLU 54 - QD2 LEU 362 far 0 99 0 - 8.9-49.7 HA VAL 104 - QD2 LEU 362 far 0 59 0 - 9.0-46.0 HA ARG 48 - QD2 LEU 362 far 0 98 0 - 9.1-43.2 HD2 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.8-49.0 QA GLY 128 - QD2 LEU 62 far 0 95 0 - 10.0-21.0 Violated in 16 structures by 1.65 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 3 out of 14 assignments used, quality = 0.86: HA ALA 116 + QD2 LEU 62 OK 66 86 78 99 2.9-17.0 2.1/8208=65, ~1619=39...(23) HA LEU 89 + QD2 LEU 62 OK 40 98 53 78 3.3-6.8 3177=37, 3168/3238=25...(7) HA GLN 59 + QD2 LEU 62 OK 32 93 35 99 4.1-5.8 2196/2.1=48...(21) HA ALA 115 - QD2 LEU 62 far 7 99 8 - 4.2-19.5 HA ALA 116 - QD2 LEU 362 far 6 86 8 - 4.1-45.9 HA GLN 59 - QD2 LEU 362 far 2 93 3 - 4.7-47.7 HA LEU 65 - QD2 LEU 62 far 2 70 3 - 4.8-6.7 HA GLN 91 - QD2 LEU 62 far 0 64 0 - 5.0-8.1 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 6.0-44.1 HA LEU 89 - QD2 LEU 362 far 0 98 0 - 7.2-48.0 QA GLY 106 - QD2 LEU 362 far 0 97 0 - 7.2-28.8 QA GLY 106 - QD2 LEU 62 far 0 97 0 - 8.5-17.6 QA GLY 127 - QD2 LEU 62 far 0 70 0 - 9.6-20.3 HA GLN 82 - QD2 LEU 62 far 0 96 0 - 9.8-12.4 Violated in 16 structures by 0.50 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.85: H ALA 61 + QD2 LEU 62 OK 73 95 78 99 3.7-6.7 177/888=70, 2.9/1595=61...(9) H GLU 114 + QD2 LEU 62 OK 45 62 80 91 4.4-22.1 4.7/1275=37...(11) H GLU 114 - QD2 LEU 362 far 6 62 10 - 5.0-47.0 H GLY 94 - QD2 LEU 62 far 2 67 3 - 5.5-8.0 H ALA 61 - QD2 LEU 362 far 0 95 0 - 7.2-50.8 H GLY 94 - QD2 LEU 362 far 0 67 0 - 8.7-47.6 H ARG 123 - QD2 LEU 362 far 0 99 0 - 8.7-40.2 H ARG 123 - QD2 LEU 62 far 0 99 0 - 9.8-14.9 Violated in 15 structures by 0.29 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 3 out of 9 assignments used, quality = 0.94: H ALA 116 + QD2 LEU 62 OK 67 79 85 100 2.1-19.1 2.9/8208=77, 978/2.1=55...(25) H LEU 89 + QD2 LEU 62 OK 61 75 83 99 4.3-6.0 4.1/8196=64, 3.0/3177=53...(13) H GLN 59 + QD2 LEU 62 OK 50 99 50 100 4.7-6.5 8308/2.1=65, 839/2.1=57...(20) H ALA 116 - QD2 LEU 362 far 10 79 13 - 4.3-46.1 H GLN 59 - QD2 LEU 362 far 0 99 0 - 6.0-47.5 H LEU 68 - QD2 LEU 62 far 0 62 0 - 6.3-9.1 H GLN 101 - QD2 LEU 62 far 0 95 0 - 6.4-11.8 H LEU 89 - QD2 LEU 362 far 0 75 0 - 8.9-47.1 H GLN 101 - QD2 LEU 362 far 0 95 0 - 9.7-48.0 Violated in 4 structures by 0.11 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 8222 from fc12no.peaks (-0.64, 0.99, 24.39 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.5-3.5 3133/2.1=84, 2.1/3110=80...(34) Violated in 0 structures by 0.00 A. Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.4-2.8 3115/2.1=79, 2.1/3134=79...(39) ?HB3 LEU 73 + QD2 LEU 87 OK 23 39 98 62 2.0-5.0 1777/3134=20...(12) HB3 ARG 44 + QD2 LEU 87 OK 22 95 45 51 3.6-12.1 206/204=20, 195/192=16...(5) QD2 LEU 62 - QD2 LEU 87 far 2 99 3 - 5.3-7.6 HB3 ARG 44 - QD2 LEU 387 far 0 95 0 - 6.9-41.9 Violated in 0 structures by 0.00 A. Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 3 out of 8 assignments used, quality = 0.99: 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 75 85 90 98 1.6-5.7 ~3049=43, 3066/3134=38...(17) HG LEU 84 + QD2 LEU 87 OK 61 99 63 98 1.9-6.0 3.7/3124=45...(17) HG3 PRO 112 - QD2 LEU 87 far 12 99 13 - 4.8-31.2 HG2 GLN 91 - QD2 LEU 87 far 7 92 8 - 4.0-7.6 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 6.6-9.8 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 7.3-18.2 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 7.8-42.7 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 5 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 lone 0 66 35 1 4.5-9.1 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 6.2-12.9 HG2 GLU 67 - QD2 LEU 87 far 0 96 0 - 6.5-10.1 HG2 GLU 114 - QD2 LEU 87 far 0 66 0 - 7.6-30.5 HG3 GLU 60 - QD2 LEU 387 far 0 96 0 - 9.4-44.3 Violated in 19 structures by 1.47 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.13 A): 2 out of 9 assignments used, quality = 0.70: HA ARG 66 + QD2 LEU 87 OK 60 98 83 74 2.2-6.1 2431/2.1=30...(12) HD3 PRO 112 + QD2 LEU 87 OK 25 93 38 73 3.1-32.3 411/3092=30, ~3776=13...(15) HA LYS 80 - QD2 LEU 87 far 10 99 10 - 4.7-10.8 HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 5.8-12.0 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 5.9-9.3 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 6.9-42.2 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 6.9-32.5 HA GLU 113 - QD2 LEU 87 far 0 99 0 - 8.3-27.9 HA VAL 104 - QD2 LEU 87 far 0 99 0 - 8.7-22.5 Violated in 16 structures by 0.60 A. Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 3.92 A): 2 out of 2 assignments used, quality = 0.72: HZ2 TRP 72 + QD2 LEU 87 OK 58 58 100 100 1.5-4.3 2.5/204=78, 192=58...(18) H TRP 72 + QD2 LEU 87 OK 33 96 48 72 3.4-6.3 1341/3134=37...(8) Violated in 2 structures by 0.02 A. Peak 8228 from fc12no.peaks (7.13, 0.99, 24.39 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.80: HE3 TRP 72 + QD2 LEU 87 OK 80 81 100 99 2.2-4.7 2.5/215=72, 3094/2.1=65...(10) Violated in 8 structures by 0.14 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.10 A): 2 out of 7 assignments used, quality = 0.96: HG LEU 73 + QD2 LEU 87 OK 92 95 98 99 1.6-4.1 2.1/3134=55, 2.1/3110=52...(25) ?HB3 LEU 73 + QD2 LEU 87 OK 50 97 90 57 2.0-5.0 1931/3134=31...(5) QD2 LEU 93 - QD2 LEU 87 far 2 99 3 - 4.6-10.3 QD1 LEU 89 - QD2 LEU 87 far 2 93 3 - 3.7-8.2 QD1 LEU 45 - QD2 LEU 87 far 0 87 0 - 6.8-10.2 QD1 LEU 45 - QD2 LEU 387 far 0 87 0 - 7.4-22.0 QD1 LEU 89 - QD2 LEU 387 far 0 93 0 - 9.7-22.9 Violated in 4 structures by 0.04 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.86: QG ARG 66 + QG2 VAL 88 OK 86 93 93 100 2.5-4.7 2.1/2425=68, 2411=65...(19) ?HB3 LEU 73 - QG2 VAL 88 far 6 52 13 - 4.3-9.2 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.6-8.3 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 5.8-12.8 HG12 ILE 100 - QG2 VAL 88 far 0 100 0 - 7.7-16.1 QB ALA 63 - QG2 VAL 388 far 0 63 0 - 9.1-24.1 Violated in 15 structures by 0.57 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.35 A): 4 out of 9 assignments used, quality = 0.96: HG3 PRO 112 + QG2 VAL 88 OK 76 93 83 99 1.7-28.6 1.8/3149=65, 3777/2.1=54...(14) QB ARG 66 + QG2 VAL 88 OK 60 71 85 100 1.8-5.4 2.1/3144=61, 2.5/2429=58...(19) HG LEU 84 + QG2 VAL 88 OK 41 89 75 62 1.8-6.8 3021/1089=22, ~3138=17...(7) HG LEU 87 + QG2 VAL 88 OK 31 65 68 69 1.6-5.5 3.0/3142=19, 5.3/1107=18...(11) HG3 PRO 112 - QG2 VAL 388 far 12 93 13 - 3.0-48.6 HG2 GLN 91 - QG2 VAL 88 far 5 100 5 - 4.7-7.3 HB ILE 100 - QG2 VAL 88 far 0 81 0 - 7.3-16.7 HG2 ARG 103 - QG2 VAL 88 far 0 100 0 - 9.5-18.8 HB2 LEU 122 - QG2 VAL 88 far 0 96 0 - 9.9-18.5 Violated in 2 structures by 0.01 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.70 A): 2 out of 3 assignments used, quality = 0.90: HG2 PRO 112 + QG2 VAL 88 OK 85 100 85 100 1.5-28.8 1.8/3778=57, 3789/2.1=55...(16) HB3 CYS 69 + QG2 VAL 88 OK 33 71 50 93 1.6-8.1 311/316=39, 1.8/2561=33...(10) HG2 PRO 112 - QG2 VAL 388 far 15 100 15 - 1.8-49.3 Violated in 5 structures by 0.07 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.54: HB2 PHE 92 + QG2 VAL 88 OK 40 65 70 88 3.0-6.2 1158/1160=43, ~142=37...(7) HA CYS 69 + QG2 VAL 88 OK 23 95 28 89 2.3-10.0 3.0/8235=48, 3.0/2561=32...(9) HD3 ARG 108 - QG2 VAL 88 far 5 90 5 - 5.1-29.2 HD3 ARG 108 - QG2 VAL 388 far 0 90 0 - 10.0-46.0 Violated in 11 structures by 0.51 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.01 A): 3 out of 14 assignments used, quality = 0.92: HA ARG 66 + QG2 VAL 88 OK 69 99 70 99 1.9-5.0 2429=68, 2.5/2425=40...(25) HD3 PRO 112 + QG2 VAL 88 OK 66 95 75 93 1.6-29.3 2.3/3149=47, 2.3/3778=32...(15) HA LEU 62 + QG2 VAL 88 OK 21 96 33 67 2.4-6.3 147/3148=19, 8202/2.1=18...(10) HD3 PRO 112 - QG2 VAL 388 far 7 95 8 - 2.7-48.1 HA3 GLY 94 - QG2 VAL 88 far 2 100 3 - 3.8-10.2 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 4.6-12.7 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 5.3-25.5 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 5.5-30.1 HA VAL 104 - QG2 VAL 88 far 0 100 0 - 6.1-20.0 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 6.4-46.1 HA2 GLY 110 - QG2 VAL 388 far 0 68 0 - 7.9-44.0 HD2 PRO 97 - QG2 VAL 88 far 0 71 0 - 8.2-13.8 HD3 PRO 58 - QG2 VAL 88 far 0 78 0 - 9.0-12.5 HD3 PRO 58 - QG2 VAL 388 far 0 78 0 - 9.4-45.0 Violated in 4 structures by 0.06 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.36: H CYS 69 + QG2 VAL 88 OK 36 87 48 87 3.2-7.9 91/316=34, 96/8237=26...(10) H LEU 65 - QG2 VAL 88 poor 15 78 35 54 3.9-7.7 4.6/944=34, 938/3148=15...(4) H GLN 105 - QG2 VAL 88 far 0 60 0 - 5.8-19.2 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 6.7-11.9 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 8.2-39.3 H GLU 60 - QG2 VAL 88 far 0 63 0 - 8.6-10.9 H GLU 60 - QG2 VAL 388 far 0 63 0 - 9.4-46.6 Violated in 20 structures by 1.83 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 - 6.2-10.8 Violated in 20 structures by 4.67 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.25: QD PHE 47 + QG2 VAL 88 OK 25 81 33 96 3.2-12.2 2.2/316=58, 2761/2.1=41...(11) QD PHE 47 - QG2 VAL 388 far 0 81 0 - 5.1-28.6 Violated in 18 structures by 2.16 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + QG1 VAL 119 OK 90 100 90 100 1.8-7.6 3319=100, 2.1/3949=89...(18) QD1 LEU 96 - QG1 VAL 419 far 12 100 13 - 1.9-22.3 Violated in 3 structures by 0.48 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.95: H LEU 118 + QG1 VAL 119 OK 95 99 100 96 3.1-5.2 531/3969=79, 8191/2.1=60...(5) H LEU 118 - QG1 VAL 419 far 5 99 5 - 2.8-46.1 H GLU 114 - QG1 VAL 419 far 2 96 3 - 4.4-46.1 H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.5-9.2 Violated in 17 structures by 0.42 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.55: QE TYR 52 + QG1 VAL 119 OK 55 65 85 99 2.2-8.9 8189/2.1=66, ~250=56...(14) QE TYR 52 - QG1 VAL 419 far 10 65 15 - 4.8-32.9 Violated in 8 structures by 0.79 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 10 assignments used, quality = 0.00: QD1 LEU 93 - HD3 PRO 358 far 7 100 8 - 3.2-45.8 HB3 LEU 96 - HD3 PRO 358 far 7 97 8 - 3.9-78.0 HB3 LEU 96 - HD3 PRO 58 far 5 97 5 - 4.7-11.5 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 5.8-17.6 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 6.4-15.9 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 6.7-49.0 QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 6.9-48.3 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 7.2-13.9 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 7.3-45.7 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 7.7-10.6 Violated in 20 structures by 2.38 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.1-3.0 4.1=100 H ASP 120 - HB3 ASP 420 far 2 68 3 - 5.4-79.7 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 3 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 84 poor 18 99 60 31 4.5-6.7 1931/2938=25...(3) QD1 LEU 89 - QB LEU 84 lone 2 89 43 5 1.9-7.2 1951/3.8=5 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 5.8-32.3 Violated in 15 structures by 0.67 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 3 out of 11 assignments used, quality = 0.98: HA LYS 80 + QB LEU 84 OK 79 100 80 99 1.5-8.8 2861/2.3=47...(16) HA ARG 66 + QB LEU 84 OK 72 99 88 83 1.9-8.2 ~3027=32, 2431/2.3=27...(12) HD3 PRO 112 + QB LEU 84 OK 59 96 73 85 1.8-32.6 ~8314=49, ~3776=17...(16) HD3 PRO 112 - QB LEU 384 far 10 96 10 - 3.0-56.6 HA2 GLY 110 - QB LEU 84 far 4 71 5 - 4.7-34.7 HA VAL 104 - QB LEU 84 far 2 100 3 - 5.0-23.9 HA LEU 62 - QB LEU 84 far 2 95 3 - 5.3-10.5 HA3 GLY 94 - QB LEU 84 far 0 99 0 - 5.9-14.7 HA GLU 113 - QB LEU 84 far 0 100 0 - 6.1-29.9 HA GLU 113 - QB LEU 384 far 0 100 0 - 7.1-54.4 HA2 GLY 110 - QB LEU 384 far 0 71 0 - 7.5-52.3 Violated in 1 structures by 0.00 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.30: H ARG 70 + QB LEU 84 OK 30 89 40 85 4.6-7.6 8321/2.3=50, ~2996=48...(6) H VAL 104 - QB LEU 84 far 0 95 0 - 6.3-22.2 H LEU 73 - QB LEU 84 far 0 95 0 - 6.4-8.5 Violated in 20 structures by 1.79 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - HG3 GLU 113 far 0 100 0 - 9.4-18.0 Violated in 20 structures by 6.05 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HG2 GLU 113 far 0 100 0 - 8.0-16.7 Violated in 20 structures by 5.86 A. Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.71 A): 1 out of 9 assignments used, quality = 0.76: HA ALA 116 + HB3 PRO 58 OK 76 96 80 100 1.5-18.5 2.1/2138=68, 8259/1.8=57...(24) HA ALA 116 - HB3 PRO 358 poor 19 96 20 - 1.5-79.8 HA ALA 115 - HB3 PRO 58 far 2 77 3 - 3.4-20.8 HD2 PRO 98 - HB3 PRO 358 far 0 83 0 - 5.3-82.8 HA ALA 115 - HB3 PRO 358 far 0 77 0 - 6.0-77.6 HA LEU 89 - HB3 PRO 358 far 0 79 0 - 6.5-74.5 HA LEU 89 - HB3 PRO 58 far 0 79 0 - 7.7-13.7 HD2 PRO 98 - HB3 PRO 58 far 0 83 0 - 8.9-16.4 HA LEU 65 - HB3 PRO 58 far 0 99 0 - 9.5-13.5 Violated in 4 structures by 1.72 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.74 A): 2 out of 8 assignments used, quality = 0.90: QD PHE 92 + HB3 PRO 58 OK 74 94 80 99 3.5-9.5 3.8/170=47, 2.2/159=45...(22) HE22 GLN 59 + HB3 PRO 58 OK 61 89 70 98 3.3-6.0 856/2138=43, 1.7/848=42...(16) QD PHE 92 - HB3 PRO 358 far 9 94 10 - 4.0-58.2 H LEU 96 - HB3 PRO 58 far 0 97 0 - 5.9-11.3 HE22 GLN 59 - HB3 PRO 358 far 0 89 0 - 6.4-79.6 H LEU 96 - HB3 PRO 358 far 0 97 0 - 7.6-77.2 HE22 GLN 107 - HB3 PRO 358 far 0 57 0 - 8.3-75.8 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 9.2-19.2 Violated in 18 structures by 0.47 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 2 out of 12 assignments used, quality = 0.88: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB3 PRO 58 OK 44 57 78 100 1.9-15.0 2.1/2140=65, 2.1/2139=57...(21) HB VAL 119 - HB3 PRO 358 far 7 57 13 - 2.3-78.4 HG2 PRO 58 - HB3 PRO 358 far 2 79 3 - 5.1-80.2 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 5.8-62.8 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 6.5-11.4 HB2 LEU 89 - HB3 PRO 358 far 0 68 0 - 6.9-73.0 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 7.9-25.7 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 8.0-26.6 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 8.0-76.7 HG3 GLU 114 - HB3 PRO 358 far 0 57 0 - 8.9-77.9 HB2 LEU 89 - HB3 PRO 58 far 0 68 0 - 9.8-16.2 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 7 assignments used, quality = 0.00: QG GLU 99 - HB3 PRO 358 far 5 97 5 - 4.1-59.1 HG3 GLU 60 - HB3 PRO 358 far 2 96 3 - 4.5-81.5 QG GLU 99 - HB3 PRO 58 far 0 97 0 - 6.4-15.2 HG2 GLN 101 - HB3 PRO 358 far 0 57 0 - 6.7-81.2 HB VAL 88 - HB3 PRO 58 far 0 75 0 - 6.8-15.3 HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 6.8-9.6 HG2 GLN 101 - HB3 PRO 58 far 0 57 0 - 7.7-13.3 Violated in 20 structures by 2.61 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.77: QB ALA 116 + HB3 PRO 58 OK 77 96 80 100 1.5-16.8 2.1/8252=75, 2132/1.8=67...(23) QB ALA 116 - HB3 PRO 358 poor 19 96 20 - 1.6-50.5 Violated in 5 structures by 1.40 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 118 - HB3 PRO 58 far 12 77 15 - 5.0-17.0 QD1 LEU 93 - HB3 PRO 58 far 8 83 10 - 4.0-11.8 QD1 LEU 93 - HB3 PRO 358 far 2 83 3 - 4.5-46.2 QD1 LEU 118 - HB3 PRO 358 far 2 77 3 - 5.5-46.6 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 8.0-11.5 Violated in 19 structures by 1.85 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 1 out of 9 assignments used, quality = 0.78: HA ALA 116 + HB2 PRO 58 OK 78 98 80 100 1.2-17.0 8252/1.8=90, 2.1/2132=75...(24) HA ALA 116 - HB2 PRO 358 poor 20 98 20 - 1.4-79.7 HA ALA 115 - HB2 PRO 58 far 10 81 13 - 4.1-19.5 HA ALA 115 - HB2 PRO 358 far 0 81 0 - 6.0-77.5 HD2 PRO 98 - HB2 PRO 358 far 0 87 0 - 6.9-82.6 HA LEU 89 - HB2 PRO 58 far 0 83 0 - 8.1-12.3 HA LEU 89 - HB2 PRO 358 far 0 83 0 - 8.2-73.8 HD2 PRO 98 - HB2 PRO 58 far 0 87 0 - 8.9-16.1 HA LEU 65 - HB2 PRO 58 far 0 100 0 - 9.4-13.1 Violated in 4 structures by 1.54 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.01 A): 3 out of 11 assignments used, quality = 0.98: HE22 GLN 59 + HB2 PRO 58 OK 88 99 90 99 2.9-5.7 856/2132=46, 164/3.9=40...(16) QD PHE 92 + HB2 PRO 58 OK 60 100 60 99 4.0-8.6 2.2/156=66, 3.8/168=54...(16) HZ PHE 92 + HB2 PRO 58 OK 57 60 95 100 1.6-10.9 2.2/156=66, 168=60...(17) QD PHE 92 - HB2 PRO 358 far 5 100 5 - 4.9-57.6 H LEU 96 - HB2 PRO 58 far 5 93 5 - 4.6-11.2 HZ PHE 92 - HB2 PRO 358 far 3 60 5 - 3.6-80.4 HE22 GLN 59 - HB2 PRO 358 far 0 99 0 - 6.3-79.5 H LEU 96 - HB2 PRO 358 far 0 93 0 - 8.3-76.5 H PHE 50 - HB2 PRO 58 far 0 68 0 - 8.4-15.0 HE22 GLN 107 - HB2 PRO 358 far 0 81 0 - 8.4-75.6 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 8.6-18.5 Violated in 1 structures by 0.03 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.51 A): 1 out of 6 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.7 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 2 68 3 - 5.4-80.1 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 7.3-62.3 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 7.4-12.0 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.4-24.1 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 8.7-76.2 Violated in 0 structures by 0.00 A. Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.80: QB ALA 116 + HB2 PRO 58 OK 80 100 80 100 1.6-15.4 2138/1.8=92, 2.1/8259=76...(23) QB ALA 116 - HB2 PRO 358 poor 20 100 20 - 1.8-50.4 Violated in 4 structures by 1.27 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - HB2 PRO 58 far 0 99 0 - 9.9-12.8 Violated in 20 structures by 6.78 A. Peak 8270 from fc12no.peaks (0.27, 0.73, 27.63 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 73 + QD1 LEU 87 OK 95 96 100 99 1.3-3.2 3110/2.1=50, 2.1/3133=44...(33) ?HB3 LEU 73 - QD1 LEU 87 poor 11 37 60 48 1.9-5.7 1777/3133=13...(10) QD2 LEU 62 - QD1 LEU 87 far 5 90 5 - 4.3-6.9 HB3 ARG 44 - QD1 LEU 87 far 4 71 5 - 3.7-11.5 HB3 ARG 44 - QD1 LEU 387 far 0 71 0 - 8.7-42.0 Violated in 3 structures by 0.04 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 1.7-4.8 3134/2.1=86, 2.1/3115=86...(34) Violated in 5 structures by 0.09 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.90 A): 3 out of 16 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 1.9-4.7 2.5/3123=74, 322=46...(38) QE MET 83 + QD1 LEU 87 OK 60 96 65 95 2.3-6.7 1635/3115=51...(16) HB2 LEU 86 + QD1 LEU 87 OK 36 99 38 95 3.0-7.2 3.1/3049=59...(12) HG2 ARG 70 - QD1 LEU 87 far 4 83 5 - 4.2-8.6 QB ARG 48 - QD1 LEU 87 far 2 83 3 - 4.8-9.1 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 6.0-9.6 HG3 PRO 109 - QD1 LEU 87 far 0 90 0 - 6.0-27.8 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 6.0-10.0 HB2 ARG 108 - QD1 LEU 87 far 0 99 0 - 6.5-29.9 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 6.9-29.6 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 7.6-13.0 HB2 LEU 45 - QD1 LEU 387 far 0 97 0 - 7.9-43.5 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 8.3-12.5 HB3 GLU 53 - QD1 LEU 387 far 0 64 0 - 8.6-46.9 HG3 PRO 109 - QD1 LEU 387 far 0 90 0 - 9.9-38.6 Violated in 1 structures by 0.02 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.29 A): 3 out of 12 assignments used, quality = 0.97: HA ARG 66 + QD1 LEU 87 OK 83 94 93 96 1.5-7.0 8226/2.1=53, 2431=34...(21) HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.4-3.6 2.5/3117=64, 2.9/3097=55...(20) HD3 PRO 112 + QD1 LEU 87 OK 38 85 63 72 2.3-31.0 8226/2.1=23, 2.3/3776=18...(16) HA LEU 62 - QD1 LEU 87 far 17 98 18 - 5.2-7.7 HA LYS 80 - QD1 LEU 87 poor 15 99 23 69 4.8-10.2 387/3097=19, 284/3117=17...(11) HA3 GLY 94 - QD1 LEU 87 far 2 99 3 - 4.5-12.2 HD3 PRO 112 - QD1 LEU 387 far 2 85 3 - 4.3-43.7 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 6.2-28.1 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 6.9-13.7 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 7.7-43.2 HA VAL 104 - QD1 LEU 87 far 0 97 0 - 8.0-23.4 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 8.9-41.8 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.61: HZ PHE 47 + QD1 LEU 87 OK 61 66 95 96 1.9-13.8 296/2.1=59, 290/3.1=29...(16) HD1 TRP 72 - QD1 LEU 87 poor 18 74 25 - 2.5-7.7 HZ PHE 47 - QD1 LEU 387 far 3 66 5 - 1.8-48.6 Violated in 5 structures by 0.64 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: ?HB3 LEU 73 + HB3 CYS 69 OK 99 100 100 99 2.4-5.0 8276/1.8=93, 2555/3.0=79...(6) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 8.0-14.2 Violated in 14 structures by 0.45 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.42: ?HB3 LEU 73 + HB2 CYS 69 OK 42 100 43 99 2.8-6.3 8275/1.8=94, 2555/3.0=80...(8) QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 8.4-13.4 QD1 LEU 118 - HB2 CYS 69 far 0 99 0 - 10.0-25.9 Violated in 19 structures by 1.68 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 73 93 100 78 1.9-2.5 1931/2.1=33, 754/1928=22...(8) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 4.5-8.9 QD2 LEU 93 - QD1 LEU 73 far 0 95 0 - 5.5-11.9 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 7.4-11.0 QD1 LEU 45 - QD1 LEU 373 far 0 53 0 - 8.1-22.4 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 8.1-23.3 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 8 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 73 OK 95 95 100 100 1.6-3.5 2.1/3115=69, 2.1/3110=61...(32) HG LEU 84 + QD1 LEU 73 OK 94 97 98 99 1.9-4.7 2.1/2997=66, 2993=58...(26) HG LEU 86 + QD1 LEU 73 OK 54 93 63 92 1.8-6.5 3066/2.1=41, ~3068=39...(15) HG3 PRO 112 - QD1 LEU 73 far 2 96 3 - 4.5-31.7 HB3 ARG 74 - QD1 LEU 73 far 0 82 0 - 5.2-7.3 HG3 PRO 112 - QD1 LEU 373 far 0 96 0 - 6.4-43.4 HG2 GLN 91 - QD1 LEU 73 far 0 73 0 - 6.4-8.7 HB3 GLU 41 - QD1 LEU 73 far 0 77 0 - 7.0-17.3 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 3 out of 11 assignments used, quality = 0.95: HA ARG 66 + QD1 LEU 73 OK 71 91 93 84 2.5-6.3 8226/3110=34...(14) HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 1.5-3.6 4.0/2997=54, 3.7/2993=49...(30) HA LYS 80 + QD1 LEU 73 OK 51 97 60 87 3.7-10.1 8127/1635=35...(10) HD3 PRO 112 - QD1 LEU 73 poor 13 82 28 59 4.3-32.3 2.3/3749=18...(11) HD3 PRO 112 - QD1 LEU 373 far 0 82 0 - 6.0-42.9 HA3 GLY 94 - QD1 LEU 73 far 0 97 0 - 6.7-13.5 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 7.3-9.5 HA VAL 104 - QD1 LEU 73 far 0 94 0 - 8.2-23.7 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 8.3-13.3 HA GLU 113 - QD1 LEU 73 far 0 93 0 - 8.6-29.3 HA GLU 113 - QD1 LEU 373 far 0 93 0 - 10.0-40.9 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 1.4-2.8 3110=85, 2.1/3115=74...(38) ?HB3 LEU 73 + QD1 LEU 73 OK 97 97 100 99 1.9-2.5 1895=65, 1896/2.1=55...(13) HG LEU 65 - QD1 LEU 73 far 0 66 0 - 5.5-8.8 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 5 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-2.8 2374/2.1=78, 2261=75...(37) QD1 LEU 73 - QD1 LEU 65 far 10 100 10 - 4.8-7.8 QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 7.2-23.2 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 8.7-13.5 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 15 assignments used, quality = 0.99: QG1 VAL 88 + QD1 LEU 65 OK 99 99 100 100 1.4-3.5 2262/2361=50...(31) HB3 LEU 96 - QD1 LEU 65 poor 6 99 23 26 3.9-8.8 3362/2395=17...(4) QD1 LEU 93 - QD1 LEU 65 far 2 78 3 - 4.7-7.8 QG2 ILE 100 - QD1 LEU 65 far 0 95 0 - 5.8-11.0 QD2 LEU 86 - QD1 LEU 65 far 0 76 0 - 5.9-9.7 QD2 LEU 118 - QD1 LEU 65 far 0 100 0 - 6.1-16.3 QD1 LEU 118 - QD1 LEU 365 far 0 85 0 - 7.3-16.8 QG2 ILE 100 - QD1 LEU 365 far 0 95 0 - 7.3-20.3 QD1 LEU 118 - QD1 LEU 65 far 0 85 0 - 7.4-17.0 QD1 LEU 93 - QD1 LEU 365 far 0 78 0 - 7.7-23.7 QG1 VAL 77 - QD1 LEU 65 far 0 97 0 - 8.0-16.1 QG2 VAL 77 - QD1 LEU 65 far 0 65 0 - 8.5-14.3 QD2 LEU 118 - QD1 LEU 365 far 0 100 0 - 8.9-16.1 QG1 VAL 88 - QD1 LEU 365 far 0 99 0 - 9.0-24.4 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.11 A): 2 out of 10 assignments used, quality = 0.97: QG ARG 66 + QD1 LEU 65 OK 93 99 100 94 2.4-5.5 2412/8282=42...(17) QB ALA 95 + QD1 LEU 65 OK 60 63 98 98 2.4-5.6 8168=63, 3232/3230=47...(13) QB ALA 43 - QD1 LEU 65 far 0 71 0 - 6.5-11.1 QB ALA 95 - QD1 LEU 365 far 0 63 0 - 6.6-25.7 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 7.2-12.5 QG ARG 74 - QD1 LEU 65 far 0 100 0 - 8.4-13.7 QG ARG 66 - QD1 LEU 365 far 0 99 0 - 8.5-32.6 HB3 LEU 122 - QD1 LEU 365 far 0 92 0 - 8.8-37.2 HG12 ILE 100 - QD1 LEU 365 far 0 99 0 - 9.8-44.7 Violated in 2 structures by 0.01 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.13 A): 2 out of 9 assignments used, quality = 0.99: HG2 GLN 91 + QD1 LEU 65 OK 98 99 100 100 3.4-5.4 8296/2.1=85, ~8294=54...(12) HG3 PRO 112 + QD1 LEU 65 OK 61 99 63 100 2.1-23.7 2.3/3793=61...(17) HG LEU 87 - QD1 LEU 65 poor 18 81 33 67 3.6-8.7 296/292=17, ~179=13...(12) HG LEU 84 - QD1 LEU 65 far 10 97 10 - 4.9-9.6 HG3 PRO 112 - QD1 LEU 365 far 5 99 5 - 5.0-48.4 HB ILE 100 - QD1 LEU 65 far 0 92 0 - 7.3-13.0 HG LEU 86 - QD1 LEU 65 far 0 73 0 - 7.4-11.1 HB2 LEU 122 - QD1 LEU 365 far 0 87 0 - 8.6-38.0 HG2 ARG 103 - QD1 LEU 65 far 0 100 0 - 9.3-15.8 Violated in 5 structures by 0.06 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.78: HB3 PHE 92 + QD1 LEU 65 OK 71 71 100 100 1.6-4.7 2.5/8289=83, 3.0/3230=72...(17) HD3 ARG 66 + QD1 LEU 65 OK 24 96 30 82 3.2-7.5 2.5/8283=40, 3.2/2427=22...(10) HB3 PHE 47 - QD1 LEU 65 far 2 98 3 - 4.8-9.7 HB3 PHE 47 - QD1 LEU 365 far 0 98 0 - 6.1-43.6 HD3 ARG 66 - QD1 LEU 365 far 0 96 0 - 9.4-47.4 Violated in 3 structures by 0.02 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.98: HB2 PHE 92 + QD1 LEU 65 OK 97 97 100 100 1.5-4.4 2.5/8289=84, 3.0/3230=72...(19) HD2 ARG 66 + QD1 LEU 65 OK 21 76 35 79 2.3-7.5 2.5/8283=41, 3.2/2427=22...(9) HA CYS 69 - QD1 LEU 65 far 2 100 3 - 5.2-8.8 HD2 ARG 66 - QD1 LEU 365 far 0 76 0 - 10.0-48.7 Violated in 1 structures by 0.01 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.45 A): 2 out of 12 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 99 3.2-4.0 793/2.1=67, 4.1=61...(14) HA LEU 89 + QD1 LEU 65 OK 21 97 28 78 4.0-8.0 3177/2361=29...(6) HA ALA 116 - QD1 LEU 365 far 0 100 0 - 5.7-43.4 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 6.0-17.4 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 7.4-20.1 QA GLY 106 - QD1 LEU 365 far 0 65 0 - 8.1-26.4 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 8.3-41.5 HD2 PRO 98 - QD1 LEU 365 far 0 65 0 - 8.7-45.9 HD2 PRO 98 - QD1 LEU 65 far 0 65 0 - 8.9-13.7 QA GLY 106 - QD1 LEU 65 far 0 65 0 - 9.1-18.1 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 9.7-50.2 HA GLN 82 - QD1 LEU 65 far 0 63 0 - 9.9-13.3 Violated in 18 structures by 0.22 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.50 A): 1 out of 11 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 65 OK 89 89 100 100 1.8-3.7 3230=89, 3.7/8289=47...(20) HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 5.5-24.4 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.6-8.5 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 5.8-46.7 HA ILE 100 - QD1 LEU 365 far 0 100 0 - 8.1-42.9 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.2-11.5 HA ARG 46 - QD1 LEU 365 far 0 60 0 - 8.5-42.7 HA GLU 90 - QD1 LEU 365 far 0 63 0 - 8.9-47.3 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 9.1-13.3 HA ILE 100 - QD1 LEU 65 far 0 100 0 - 9.3-14.1 HB3 SER 79 - QD1 LEU 65 far 0 95 0 - 10.0-15.9 Violated in 4 structures by 0.02 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.29 A): 1 out of 11 assignments used, quality = 0.95: QD PHE 92 + QD1 LEU 65 OK 95 96 100 99 1.7-3.9 149=45, 3.7/3230=39...(23) HZ PHE 92 - QD1 LEU 65 far 12 93 13 - 4.4-6.8 H LEU 96 - QD1 LEU 65 far 5 60 8 - 3.7-7.5 H PHE 50 - QD1 LEU 65 far 2 97 3 - 3.3-7.1 HE22 GLN 59 - QD1 LEU 365 far 0 99 0 - 4.9-43.2 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 6.5-10.1 H PHE 50 - QD1 LEU 365 far 0 97 0 - 8.2-47.0 HE22 GLN 107 - QD1 LEU 65 far 0 99 0 - 8.4-17.4 QD PHE 92 - QD1 LEU 365 far 0 96 0 - 9.4-31.9 H LEU 96 - QD1 LEU 365 far 0 60 0 - 9.6-49.7 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 9.7-45.4 Violated in 4 structures by 0.06 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.26 A): 0 out of 1 assignment used, quality = 0.00: H LYS 80 - QD1 LEU 65 far 0 76 0 - 9.8-14.8 Violated in 20 structures by 8.24 A. Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.69 A): 0 out of 3 assignments used, quality = 0.00: H ALA 102 - QD1 LEU 365 far 0 100 0 - 9.4-44.2 H GLY 106 - QD1 LEU 365 far 0 95 0 - 9.8-42.8 H ALA 102 - QD1 LEU 65 far 0 100 0 - 9.9-13.5 Violated in 20 structures by 6.62 A. Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.00 A): 5 out of 14 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.0-2.9 3.1=100 QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 1.5-5.4 1609=95, 3465/2.1=83...(39) QD1 LEU 93 + QD1 LEU 96 OK 74 78 95 100 1.7-5.2 2.1/3318=91, 3.8/3332=57...(19) QD1 LEU 118 + QD1 LEU 96 OK 40 85 73 65 3.7-10.6 3941/3590=30...(7) QG1 VAL 88 + QD1 LEU 96 OK 34 99 38 92 3.8-7.9 8193=86, 2760/148=24...(6) QD2 LEU 118 - QD1 LEU 96 far 15 100 15 - 3.5-10.2 QG2 ILE 100 - QD1 LEU 396 far 9 95 10 - 1.6-24.0 QD1 LEU 118 - QD1 LEU 396 far 4 85 5 - 3.7-20.4 QD2 LEU 118 - QD1 LEU 396 far 2 100 3 - 5.2-19.7 QD1 LEU 93 - QD1 LEU 396 far 0 78 0 - 6.4-23.3 HB3 LEU 96 - QD1 LEU 396 far 0 99 0 - 6.6-50.3 QG1 VAL 77 - QD1 LEU 96 far 0 97 0 - 8.2-21.1 QD2 LEU 86 - QD1 LEU 96 far 0 76 0 - 9.1-12.2 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 9.5-23.1 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 11 assignments used, quality = 0.00: QD2 LEU 86 - QD2 LEU 65 far 2 82 3 - 5.1-9.1 QQG VAL 104 - QD2 LEU 65 far 0 100 0 - 5.7-11.8 QD1 LEU 122 - QD2 LEU 365 far 0 100 0 - 6.7-14.8 QD1 ILE 100 - QD2 LEU 65 far 0 97 0 - 7.4-10.9 QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 7.6-06.6 QD1 LEU 122 - QD2 LEU 65 far 0 100 0 - 8.7-12.6 QD2 LEU 122 - QD2 LEU 365 far 0 100 0 - 8.8-13.4 QD1 ILE 100 - QD2 LEU 365 far 0 97 0 - 8.9-17.2 QG2 VAL 77 - QD2 LEU 65 far 0 90 0 - 9.0-13.5 QD2 LEU 122 - QD2 LEU 65 far 0 100 0 - 9.5-14.6 Violated in 20 structures by 2.35 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.68: HG3 GLN 91 + QD2 LEU 65 OK 68 73 95 99 1.8-5.4 1.8/8296=82, 3216=55...(11) HB3 LEU 62 - QD2 LEU 65 far 7 96 8 - 5.1-6.9 QG2 THR 56 - QD2 LEU 65 far 4 82 5 - 4.7-8.3 QG2 THR 56 - QD2 LEU 365 far 0 82 0 - 6.8-23.0 HB3 LEU 62 - QD2 LEU 365 far 0 96 0 - 9.5-45.2 HG3 GLN 91 - QD2 LEU 365 far 0 73 0 - 9.6-50.9 Violated in 2 structures by 0.12 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.87 A): 2 out of 12 assignments used, quality = 0.99: QB ALA 95 + QD2 LEU 65 OK 99 99 100 100 1.5-4.5 1711=84, 1712/2.1=70...(17) QG ARG 66 + QD2 LEU 65 OK 33 91 43 85 1.7-6.6 4.3/947=34, 8283/2.1=23...(14) QG ARG 48 - QD2 LEU 65 far 7 95 8 - 4.6-7.5 QB ALA 43 - QD2 LEU 65 far 2 100 3 - 4.6-9.2 QG ARG 48 - QD2 LEU 365 far 2 95 3 - 4.7-30.6 QB ALA 95 - QD2 LEU 365 far 0 99 0 - 7.1-25.2 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 7.4-13.0 HG2 LYS 80 - QD2 LEU 65 far 0 90 0 - 8.2-15.7 QG ARG 74 - QD2 LEU 65 far 0 82 0 - 8.6-13.1 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 8.8-11.9 HG LEU 45 - QD2 LEU 365 far 0 98 0 - 8.9-40.7 Violated in 6 structures by 0.09 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 1 out of 10 assignments used, quality = 0.95: HG2 GLN 91 + QD2 LEU 65 OK 95 100 98 97 1.7-4.2 1.8/8294=64, 3214=54...(11) HG LEU 87 - QD2 LEU 65 far 10 67 15 - 3.7-7.1 HG3 PRO 112 - QD2 LEU 65 far 7 94 8 - 4.4-24.4 QB ARG 66 - QD2 LEU 65 far 7 67 10 - 3.4-6.2 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 5.9-10.7 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 6.3-9.7 HB ILE 100 - QD2 LEU 65 far 0 82 0 - 6.7-13.9 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 6.8-46.3 HG2 GLN 91 - QD2 LEU 365 far 0 100 0 - 8.9-49.6 HB2 LEU 122 - QD2 LEU 365 far 0 94 0 - 9.2-35.9 Violated in 4 structures by 0.17 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.21 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 109 - QD2 LEU 65 far 0 95 0 - 8.3-22.2 HA MET 83 - QD2 LEU 65 far 0 96 0 - 8.7-11.6 HD3 PRO 40 - QD2 LEU 65 far 0 73 0 - 9.8-16.2 Violated in 20 structures by 5.44 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-3.6 168=100, 8287/2.1=61...(15) HA LEU 89 - QD2 LEU 65 far 6 82 8 - 4.8-8.1 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 7.7-41.3 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.9-18.3 HD2 PRO 98 - QD2 LEU 65 far 0 86 0 - 8.2-13.1 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 8.4-21.0 QD PRO 38 - QD2 LEU 65 far 0 95 0 - 9.6-18.5 Violated in 1 structures by 0.01 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 6 62 10 - 1.9-7.3 Violated in 19 structures by 2.19 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.85: QB ALA 116 + QD1 LEU 62 OK 85 100 85 100 1.5-15.5 1619=99, 1618/2.1=57...(36) QB ALA 116 - QD1 LEU 362 far 15 100 15 - 1.5-23.9 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 5.6-10.4 HB2 LEU 73 - QD1 LEU 62 far 0 99 0 - 9.9-13.9 Violated in 3 structures by 1.14 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 1 out of 11 assignments used, quality = 0.22: QB ARG 66 + QD1 LEU 62 OK 22 100 28 81 3.5-7.4 3147/2270=47...(12) HB3 PRO 109 - QD1 LEU 62 far 6 60 10 - 3.1-22.6 HG LEU 96 - QD1 LEU 62 far 2 89 3 - 4.7-9.3 HG2 GLN 91 - QD1 LEU 62 far 2 85 3 - 4.2-10.1 HB2 LYS 80 - QD1 LEU 62 far 0 90 0 - 6.1-16.5 HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 6.3-45.3 HG2 ARG 103 - QD1 LEU 62 far 0 73 0 - 7.3-14.4 HB2 LEU 122 - QD1 LEU 62 far 0 98 0 - 7.7-13.8 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 8.0-51.1 HB2 LEU 122 - QD1 LEU 362 far 0 98 0 - 8.1-42.6 HG2 ARG 103 - QD1 LEU 362 far 0 73 0 - 8.8-45.1 Violated in 19 structures by 2.26 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.52 A): 3 out of 24 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 85 100 85 100 1.8-21.2 8210/2.1=63, 3792=57...(32) QB GLN 59 + QD1 LEU 62 OK 82 95 88 99 3.5-6.6 2.5/2196=50, 3.3/8308=44...(21) HB3 PRO 58 + QD1 LEU 62 OK 64 78 90 91 1.8-9.7 8257/1619=42...(11) HB2 PRO 112 - QD1 LEU 362 far 15 100 15 - 3.4-47.4 HB3 PRO 58 - QD1 LEU 362 far 4 78 5 - 2.9-49.9 QB GLN 105 - QD1 LEU 362 far 2 100 3 - 4.7-33.5 HG2 PRO 109 - QD1 LEU 62 far 2 98 3 - 3.2-20.7 QB GLN 59 - QD1 LEU 362 far 2 95 3 - 3.0-32.7 QB GLU 114 - QD1 LEU 62 far 2 89 3 - 5.0-20.6 HB2 GLU 60 - QD1 LEU 62 far 2 60 3 - 3.8-7.8 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 5.5-30.8 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 5.7-9.5 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 6.2-46.3 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 6.2-17.5 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 6.4-12.9 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 6.5-42.8 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.9-10.5 HG3 PRO 98 - QD1 LEU 362 far 0 100 0 - 7.3-48.0 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 7.8-52.3 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 8.0-15.5 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 8.1-27.2 QB PRO 75 - QD1 LEU 62 far 0 99 0 - 8.7-16.7 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.8-49.2 QG PRO 126 - QD1 LEU 62 far 0 60 0 - 9.1-18.5 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 18 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 3.1-4.0 4.0=60, 147/2.1=57...(25) HA GLU 113 + QD1 LEU 62 OK 84 100 85 99 1.7-21.5 3837=61, 3842/8301=48...(23) HA GLU 113 - QD1 LEU 362 far 15 100 15 - 1.9-50.0 HD3 PRO 58 - QD1 LEU 62 far 6 83 8 - 4.6-9.0 HA2 GLY 110 - QD1 LEU 62 far 2 73 3 - 3.3-25.6 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 5.0-23.2 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 5.1-9.0 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 5.3-45.2 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 5.4-16.2 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.5-49.5 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 5.8-11.2 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 7.2-45.6 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 7.5-48.1 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 7.6-47.0 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 8.2-51.1 HA LYS 80 - QD1 LEU 62 far 0 100 0 - 8.3-16.8 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 8.4-12.5 HA LEU 62 - QD1 LEU 362 far 0 93 0 - 9.3-47.1 Violated in 2 structures by 0.02 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.78 A): 0 out of 8 assignments used, quality = 0.00: HB3 SER 111 - QD1 LEU 62 far 3 60 5 - 5.2-24.3 HA GLU 90 - QD1 LEU 362 far 2 92 3 - 4.5-42.4 HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 5.8-46.9 HA ILE 100 - QD1 LEU 62 far 0 96 0 - 6.2-13.7 HA GLU 90 - QD1 LEU 62 far 0 92 0 - 7.7-11.5 HA ILE 100 - QD1 LEU 362 far 0 96 0 - 8.0-47.6 HB3 SER 79 - QD1 LEU 62 far 0 68 0 - 9.4-15.2 HD2 PRO 75 - QD1 LEU 62 far 0 76 0 - 9.6-16.0 Violated in 20 structures by 2.08 A. Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.63: * QE PHE 92 + QD1 LEU 62 OK 63 63 100 100 2.0-4.5 1657/1619=55, ~147=47...(22) QD PHE 50 - QD1 LEU 362 far 2 100 3 - 4.7-28.9 QD PHE 50 - QD1 LEU 62 far 2 100 3 - 5.2-8.0 HD2 HIS 51 - QD1 LEU 362 far 2 90 3 - 4.1-45.4 QE PHE 92 - QD1 LEU 362 far 0 63 0 - 6.0-33.6 HD2 HIS 51 - QD1 LEU 62 far 0 90 0 - 9.0-12.6 Violated in 1 structures by 0.03 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.79: H GLN 59 + QD1 LEU 62 OK 79 83 95 100 3.0-7.6 2.9/2196=58, 840/1619=44...(23) H GLN 59 - QD1 LEU 362 far 4 83 5 - 4.8-49.7 H GLU 53 - QD1 LEU 362 far 2 78 3 - 3.9-49.4 H GLU 53 - QD1 LEU 62 far 0 78 0 - 6.0-9.1 H GLN 101 - QD1 LEU 62 far 0 65 0 - 7.2-13.0 H GLN 101 - QD1 LEU 362 far 0 65 0 - 9.1-50.1 Violated in 6 structures by 0.33 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 7 assignments used, quality = 0.87: H ALA 115 + QD1 LEU 62 OK 87 100 88 100 3.1-21.1 1288=75, 1285/8301=66...(15) H ALA 115 - QD1 LEU 362 far 15 100 15 - 3.7-48.3 H GLY 121 - QD1 LEU 62 far 0 93 0 - 6.1-15.3 H VAL 104 - QD1 LEU 62 far 0 93 0 - 6.2-14.4 H ARG 70 - QD1 LEU 62 far 0 97 0 - 7.8-11.8 H GLY 121 - QD1 LEU 362 far 0 93 0 - 8.1-43.2 H VAL 104 - QD1 LEU 362 far 0 93 0 - 8.3-48.1 Violated in 6 structures by 1.25 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.40 A): 1 out of 8 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 3.0-4.7 905=95, 899/3.1=77...(13) H HIS 51 - QD1 LEU 362 far 2 100 3 - 3.9-45.4 H GLU 90 - QD1 LEU 362 far 0 76 0 - 6.0-43.0 H THR 56 - QD1 LEU 362 far 0 99 0 - 6.7-53.0 H THR 56 - QD1 LEU 62 far 0 99 0 - 7.2-10.5 H GLU 90 - QD1 LEU 62 far 0 76 0 - 7.5-9.8 H HIS 51 - QD1 LEU 62 far 0 100 0 - 8.1-11.1 H ALA 63 - QD1 LEU 362 far 0 100 0 - 9.4-48.3 Violated in 8 structures by 0.07 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.64: QD1 LEU 73 + QD1 LEU 84 OK 64 68 100 94 1.4-3.0 2.1/3067=41, 1918=24...(27) ?HB3 LEU 73 - QD1 LEU 84 poor 15 36 98 42 1.8-3.9 1777/3067=8, 1081/3025=6...(12) Violated in 3 structures by 0.10 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 3 out of 12 assignments used, quality = 0.96: 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 39 60 80 81 1.6-4.4 1636=30, 4.1/3004=19...(15) HG LEU 87 + QD1 LEU 84 OK 28 99 33 85 2.5-6.0 2.1/3109=22, 3126=20...(20) HG3 PRO 112 - QD1 LEU 84 far 6 85 8 - 3.5-32.1 HB3 ARG 74 - QD1 LEU 84 far 5 100 5 - 3.9-7.0 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.6-7.9 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 5.1-45.0 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 7.5-30.4 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 7.8-11.8 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 9.0-42.0 HB ILE 100 - QD1 LEU 84 far 0 96 0 - 9.2-20.4 HB3 GLU 41 - QD1 LEU 84 far 0 99 0 - 9.7-19.2 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.21: HG2 PRO 112 + QD1 LEU 84 OK 21 93 38 61 3.3-32.1 1.8/3776=24, 3786/2.1=15...(10) HG2 PRO 112 - QD1 LEU 384 far 5 93 5 - 4.2-45.7 Violated in 19 structures by 4.22 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.08 A): 2 out of 5 assignments used, quality = 0.86: HD3 PRO 75 + QD1 LEU 84 OK 77 100 83 94 1.6-6.3 1.8/3006=54...(13) HD3 ARG 70 + QD1 LEU 84 OK 36 93 45 86 2.2-6.5 3.0/2574=40, 1.8/2570=25...(12) QD ARG 74 - QD1 LEU 84 far 2 89 3 - 2.3-7.9 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.8-13.7 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 9.6-40.1 Violated in 7 structures by 0.30 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.53: HA MET 83 + QD1 LEU 84 OK 53 100 55 97 3.9-5.1 3.0/3004=44, 3.6/3025=38...(15) HD2 PRO 109 - QD1 LEU 84 far 0 100 0 - 5.0-29.3 Violated in 20 structures by 1.47 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 0 out of 6 assignments used, quality = 0.00: HB2 SER 111 - QD1 LEU 84 far 10 100 10 - 3.7-34.3 HA ARG 108 - QD1 LEU 84 far 7 97 8 - 3.6-31.1 HA3 GLY 110 - QD1 LEU 84 far 2 73 3 - 4.2-34.1 HA GLN 107 - QD1 LEU 84 far 0 76 0 - 5.7-28.0 HB2 SER 111 - QD1 LEU 384 far 0 100 0 - 6.8-44.3 HA3 GLY 110 - QD1 LEU 384 far 0 73 0 - 9.5-41.0 Violated in 20 structures by 3.33 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 far 5 100 5 - 3.3-7.4 HA LEU 89 - QD1 LEU 84 far 2 96 3 - 4.6-9.9 HA GLN 91 - QD1 LEU 84 far 0 78 0 - 5.3-11.2 HA GLN 105 - QD1 LEU 84 far 0 68 0 - 5.7-24.4 QA GLY 106 - QD1 LEU 84 far 0 100 0 - 6.6-24.6 HA ALA 115 - QD1 LEU 84 far 0 97 0 - 7.7-28.6 HA GLN 82 - QD1 LEU 384 far 0 100 0 - 9.0-44.6 HA ALA 116 - QD1 LEU 84 far 0 76 0 - 9.6-26.3 HA GLN 59 - QD1 LEU 84 far 0 99 0 - 9.8-13.1 Violated in 20 structures by 2.28 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 - QD1 LEU 84 far 4 87 5 - 5.3-13.6 QD PHE 47 - QD1 LEU 384 far 0 87 0 - 6.3-27.6 Violated in 20 structures by 2.68 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.57: H LEU 87 + QD1 LEU 84 OK 57 60 100 96 4.3-5.5 4.6/3023=42...(12) H ARG 46 - QD1 LEU 384 far 0 100 0 - 9.8-46.4 Violated in 19 structures by 0.52 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.41 A): 2 out of 5 assignments used, quality = 0.93: H ARG 70 + QD1 LEU 84 OK 88 100 90 98 2.5-5.0 3.0/2996=56, 194/8323=37...(16) H LEU 73 + QD1 LEU 84 OK 39 60 73 89 3.6-5.8 4.3/3067=34, 4.3/2997=33...(14) H ALA 115 - QD1 LEU 84 far 0 90 0 - 6.6-29.9 H VAL 104 - QD1 LEU 84 far 0 100 0 - 8.0-22.7 H GLU 41 - QD1 LEU 84 far 0 100 0 - 9.8-18.4 Violated in 13 structures by 0.45 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.21: H GLN 71 + QD1 LEU 84 OK 21 81 28 94 4.6-7.1 3.6/2996=60, 285/2574=37...(11) Violated in 20 structures by 2.03 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.47: H CYS 69 + QD1 LEU 84 OK 47 95 73 69 3.9-6.0 194/8321=42, 984/3002=20...(6) H LEU 65 - QD1 LEU 84 far 0 65 0 - 6.5-10.1 H GLN 105 - QD1 LEU 84 far 0 73 0 - 7.2-23.4 Violated in 20 structures by 1.32 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 A): 2 out of 12 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 OK 49 96 53 97 4.9-5.0 2.9/1285=44, 4.9=36...(16) HA LEU 89 - QB ALA 116 far 2 97 3 - 3.1-19.6 HA ALA 115 - QB ALA 416 far 2 96 3 - 1.9-48.1 HA ALA 116 - QB ALA 416 far 0 100 0 - 5.1-49.8 QA GLY 106 - QB ALA 416 far 0 65 0 - 5.1-32.4 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.3-44.0 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 7.6-51.4 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.3-20.6 QA GLY 106 - QB ALA 116 far 0 65 0 - 8.4-12.6 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 8.7-16.6 HA LEU 65 - QB ALA 416 far 0 99 0 - 8.9-42.2 Violated in 0 structures by 0.00 A. Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8330 from fc12no.peaks (0.93, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8332 from fc12no.peaks (2.22, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8333 from fc12no.peaks (3.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8334 from fc12no.peaks (4.02, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8335 from fc12no.peaks (6.53, 6.55, 76.54 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8336 from fc12no.peaks (6.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8337 from fc12no.peaks (6.92, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8338 from fc12no.peaks (2.29, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8341 from fc12no.peaks (1.57, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8342 from fc12no.peaks (1.84, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8343 from fc12no.peaks (3.79, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from fc12no.peaks (4.05, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8345 from fc12no.peaks (6.89, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8346 from fc12no.peaks (6.52, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Average quality of peak assignments : 0.850 Average number of used assignments : 1.292 Average rank of reference assignment: 1.003 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.94 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 12 2 7 H GLY 128 7.940 36 0 3 QA GLY 128 3.838 66 0 2 HA ASP 337 4.934 3 0 3 HB2 ASP 337 2.792 4 0 5 HB3 ASP 337 2.639 4 0 5 HA PRO 338 4.521 3 0 5 HB2 PRO 338 2.267 4 0 5 HB3 PRO 338 2.079 3 0 5 QG PRO 338 2.045 8 0 7 QD PRO 338 3.927 7 0 8 H GLY 339 8.578 10 0 9 HA2 GLY 339 4.062 8 0 5 HA3 GLY 339 4.211 9 0 5 HA PRO 340 4.693 5 0 8 QB PRO 340 2.736 7 0 11 HG2 PRO 340 2.267 7 0 6 HG3 PRO 340 2.110 6 0 6 HD2 PRO 340 3.845 8 0 8 HD3 PRO 340 3.697 7 0 8 H GLU 341 7.963 12 0 14 HA GLU 341 4.466 4 0 9 HB2 GLU 341 2.051 3 0 6 HB3 GLU 341 1.796 5 0 6 HG2 GLU 341 2.316 1 0 6 HG3 GLU 341 2.194 2 0 6 H ALA 342 7.875 6 0 9 HA ALA 342 4.059 7 0 8 QB ALA 342 1.443 7 0 7 H ALA 343 7.858 8 0 7 HA ALA 343 4.047 12 0 8 QB ALA 343 1.609 13 0 11 H ARG 344 8.426 24 0 10 HA ARG 344 2.733 14 0 13 HB2 ARG 344 1.502 5 0 10 HB3 ARG 344 0.295 7 0 10 HG2 ARG 344 0.604 4 0 8 HG3 ARG 344 -0.750 7 0 8 HD2 ARG 344 3.183 9 0 7 HD3 ARG 344 2.608 11 0 7 HE ARG 344 8.632 9 0 6 H LEU 345 8.111 12 0 13 HA LEU 345 3.763 10 0 10 HB2 LEU 345 1.756 6 0 8 HB3 LEU 345 1.390 5 0 8 HG LEU 345 1.615 10 0 6 QD1 LEU 345 0.818 14 0 10 QD2 LEU 345 0.728 15 0 10 H ARG 346 7.543 13 0 10 HA ARG 346 3.980 15 0 5 QB ARG 346 1.924 8 0 6 QG ARG 346 1.647 4 0 4 QD ARG 346 3.254 9 0 5 H PHE 347 7.650 12 0 9 HA PHE 347 4.429 5 0 9 HB2 PHE 347 3.273 5 0 9 HB3 PHE 347 3.035 13 0 9 QD PHE 347 7.244 18 0 18 QE PHE 347 7.368 18 0 17 HZ PHE 347 7.180 16 0 12 H ARG 348 8.370 12 0 10 HA ARG 348 3.834 10 0 11 QB ARG 348 1.783 6 0 10 QG ARG 348 1.618 6 0 8 QD ARG 348 2.841 8 0 4 HE ARG 348 9.927 5 0 3 H CYS 349 8.028 11 0 8 HA CYS 349 4.529 2 0 4 HB2 CYS 349 3.081 5 0 4 HB3 CYS 349 2.883 4 0 4 H PHE 350 6.894 14 0 11 HA PHE 350 4.141 13 0 5 HB2 PHE 350 3.259 10 0 11 HB3 PHE 350 2.614 11 0 11 QD PHE 350 7.023 18 1 16 QE PHE 350 7.291 20 1 14 H HIS 351 7.725 10 0 8 HA HIS 351 4.724 2 0 7 HB2 HIS 351 2.961 11 0 5 HB3 HIS 351 2.874 11 0 5 HD2 HIS 351 7.036 4 0 3 H TYR 352 8.296 12 0 7 HA TYR 352 4.101 22 0 6 QB TYR 352 2.784 9 0 15 QD TYR 352 6.816 24 3 18 QE TYR 352 6.541 25 3 19 H GLU 353 8.449 8 0 9 HA GLU 353 4.233 12 0 7 HB2 GLU 353 1.973 10 0 9 HB3 GLU 353 1.791 13 0 9 QG GLU 353 2.152 16 0 10 H GLU 354 8.438 19 0 8 HA GLU 354 3.831 8 0 6 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 10 0 4 H ALA 355 8.401 9 0 12 HA ALA 355 4.279 8 0 4 QB ALA 355 1.433 11 0 5 H THR 356 7.716 8 0 10 HA THR 356 4.253 10 0 9 HB THR 356 4.290 10 0 8 QG2 THR 356 1.283 15 0 18 H GLY 357 7.616 14 0 9 HA2 GLY 357 4.208 3 0 5 HA3 GLY 357 4.423 3 0 5 HA PRO 358 4.609 5 0 16 HB2 PRO 358 2.393 19 0 17 HB3 PRO 358 2.074 18 0 17 HG2 PRO 358 2.261 11 0 11 HG3 PRO 358 2.195 6 0 11 HD2 PRO 358 4.091 11 0 12 HD3 PRO 358 3.815 13 0 12 H GLN 359 8.491 18 0 16 HA GLN 359 3.955 16 0 11 QB GLN 359 2.109 7 0 8 HG2 GLN 359 2.502 8 0 7 HG3 GLN 359 2.449 8 0 7 HE21 GLN 359 7.618 14 0 11 HE22 GLN 359 6.913 10 0 11 H GLU 360 8.578 11 0 11 HA GLU 360 4.223 13 0 9 HB2 GLU 360 2.125 21 0 8 HB3 GLU 360 2.004 8 0 8 HG2 GLU 360 2.406 6 0 9 HG3 GLU 360 2.354 10 0 9 H ALA 361 7.789 12 0 11 HA ALA 361 4.316 19 0 10 QB ALA 361 1.893 29 0 20 H LEU 362 8.120 21 0 13 HA LEU 362 3.781 13 0 17 HB2 LEU 362 1.753 13 0 10 HB3 LEU 362 1.314 8 0 10 HG LEU 362 1.393 12 0 10 QD1 LEU 362 0.481 29 2 30 QD2 LEU 362 0.286 34 3 30 H ALA 363 7.728 14 0 8 HA ALA 363 4.101 3 0 6 QB ALA 363 1.549 11 0 7 H GLN 364 8.129 9 0 12 HA GLN 364 4.120 9 0 14 HB2 GLN 364 2.283 8 0 10 HB3 GLN 364 2.140 24 0 10 HG2 GLN 364 2.726 12 0 10 HG3 GLN 364 2.482 11 0 10 HE21 GLN 364 7.652 13 0 10 HE22 GLN 364 6.870 13 0 10 H LEU 365 8.628 14 0 16 HA LEU 365 3.917 4 0 14 HB2 LEU 365 1.946 7 0 14 HB3 LEU 365 1.349 7 0 14 HG LEU 365 0.976 7 0 12 QD1 LEU 365 0.752 22 0 34 QD2 LEU 365 0.598 22 0 34 H ARG 366 8.675 10 0 15 HA ARG 366 3.800 13 0 10 QB ARG 366 1.861 6 0 11 QG ARG 366 1.591 7 0 10 HD2 ARG 366 3.089 12 0 5 HD3 ARG 366 3.038 12 0 5 H GLU 367 7.387 7 0 10 HA GLU 367 4.212 5 0 9 QB GLU 367 2.121 16 0 7 HG2 GLU 367 2.374 6 0 11 HG3 GLU 367 2.254 3 0 11 H LEU 368 8.514 11 0 14 HA LEU 368 4.067 3 0 13 HB2 LEU 368 2.162 3 0 11 HB3 LEU 368 1.515 4 0 11 HG LEU 368 2.039 7 0 6 QD1 LEU 368 1.047 17 0 22 QD2 LEU 368 0.967 14 0 22 H CYS 369 8.588 5 0 12 HA CYS 369 3.116 4 0 12 HB2 CYS 369 2.601 5 0 13 HB3 CYS 369 2.508 5 0 13 H ARG 370 7.962 2 0 11 HA ARG 370 3.616 1 0 17 QB ARG 370 1.978 2 0 12 HG2 ARG 370 1.745 1 0 10 HG3 ARG 370 1.528 1 0 10 HD2 ARG 370 3.228 1 0 6 HD3 ARG 370 3.164 1 0 6 H GLN 371 8.308 7 0 10 HA GLN 371 3.978 1 0 5 QB GLN 371 2.140 6 0 8 HG2 GLN 371 2.706 2 0 9 HG3 GLN 371 2.449 3 0 9 HE21 GLN 371 7.863 1 0 10 HE22 GLN 371 6.725 2 0 10 H TRP 372 7.345 6 0 11 HA TRP 372 4.888 1 0 6 HB2 TRP 372 3.321 5 0 9 HB3 TRP 372 2.763 5 0 9 HD1 TRP 372 7.177 9 0 8 HE3 TRP 372 7.113 5 0 10 HE1 TRP 372 10.324 10 0 7 HZ3 TRP 372 7.099 2 0 12 HZ2 TRP 372 7.364 9 0 11 HH2 TRP 372 7.397 8 0 10 H LEU 373 7.992 6 0 14 HA LEU 373 3.235 3 0 11 HB2 LEU 373 1.257 4 0 17 HB3 LEU 373 0.972 13 0 17 HG LEU 373 0.790 5 0 14 QD1 LEU 373 0.281 10 0 36 QD2 LEU 373 -0.640 14 0 36 H ARG 374 8.350 3 0 14 HA ARG 374 4.132 1 0 10 HB2 ARG 374 1.921 0 0 5 HB3 ARG 374 1.798 0 0 5 QG ARG 374 1.586 2 0 5 QD ARG 374 3.195 2 0 4 HA PRO 375 4.349 3 0 6 QB PRO 375 2.088 1 0 7 QG PRO 375 1.986 5 0 8 HD2 PRO 375 3.999 1 0 15 HD3 PRO 375 3.178 3 0 15 H GLU 376 9.829 1 0 14 HA GLU 376 4.193 1 0 5 QB GLU 376 1.990 0 0 5 HG2 GLU 376 2.387 0 0 7 HG3 GLU 376 2.284 0 0 7 H VAL 377 7.781 0 0 10 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 7 QG1 VAL 377 0.901 0 0 12 QG2 VAL 377 0.884 1 0 12 H ARG 378 8.027 0 0 13 HA ARG 378 4.631 2 0 6 HB2 ARG 378 1.703 3 0 10 HB3 ARG 378 1.528 1 0 10 HG2 ARG 378 1.769 1 0 11 HG3 ARG 378 1.479 0 0 11 HD2 ARG 378 3.063 2 0 6 HD3 ARG 378 2.772 1 0 6 H SER 379 8.542 6 0 12 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 8 HB3 SER 379 3.996 3 0 8 H LYS 380 9.093 9 0 12 HA LYS 380 3.790 7 0 11 HB2 LYS 380 1.873 7 0 10 HB3 LYS 380 1.498 6 0 10 HG2 LYS 380 1.622 3 0 10 HG3 LYS 380 1.168 5 0 10 QD LYS 380 1.742 8 0 9 HE2 LYS 380 3.081 10 0 9 HE3 LYS 380 2.984 8 0 9 H GLU 381 8.707 14 0 17 HA GLU 381 3.833 6 0 9 HB2 GLU 381 2.013 13 0 6 HB3 GLU 381 1.939 13 0 6 HG2 GLU 381 2.417 9 0 6 HG3 GLU 381 2.220 4 0 6 H GLN 382 7.849 12 0 12 HA GLN 382 3.952 11 0 5 QB GLN 382 1.998 3 0 7 QG GLN 382 2.445 5 0 5 H MET 383 8.241 3 0 12 HA MET 383 3.662 3 0 14 HB2 MET 383 2.220 2 0 15 HB3 MET 383 1.664 2 0 14 HG2 MET 383 2.595 2 0 11 HG3 MET 383 2.149 2 0 11 QE MET 383 1.774 10 0 19 H LEU 384 8.048 3 0 17 HA LEU 384 3.763 3 0 17 QB LEU 384 1.756 9 0 15 HG LEU 384 1.819 0 0 7 QD1 LEU 384 0.738 15 0 31 H GLU 385 7.872 8 0 10 HA GLU 385 4.073 5 0 13 QB GLU 385 2.122 6 0 9 HG2 GLU 385 2.390 9 0 7 HG3 GLU 385 2.259 5 0 7 H LEU 386 7.190 4 0 18 HA LEU 386 4.190 12 0 7 HB2 LEU 386 1.765 3 0 12 HB3 LEU 386 1.338 4 0 12 HG LEU 386 1.806 10 0 12 QD1 LEU 386 0.667 12 0 19 QD2 LEU 386 0.888 15 0 19 H LEU 387 7.569 3 0 20 HA LEU 387 4.495 4 0 15 HB2 LEU 387 2.327 3 0 14 HB3 LEU 387 1.690 2 0 14 HG LEU 387 1.809 6 0 15 QD1 LEU 387 0.738 13 0 32 QD2 LEU 387 0.999 14 0 32 H VAL 388 8.961 6 0 13 HA VAL 388 3.716 9 0 15 HB VAL 388 2.323 7 0 7 QG1 VAL 388 0.905 30 2 32 QG2 VAL 388 1.112 16 0 32 H LEU 389 8.509 16 0 13 HA LEU 389 3.935 12 0 11 HB2 LEU 389 2.266 8 0 8 HB3 LEU 389 1.333 6 0 8 HG LEU 389 1.732 7 0 5 QD1 LEU 389 0.814 15 0 12 QD2 LEU 389 0.736 15 0 12 H GLU 390 7.747 11 0 9 HA GLU 390 4.037 3 0 6 QB GLU 390 2.471 4 0 6 QG GLU 390 2.139 1 0 3 H GLN 391 7.918 11 0 8 HA GLN 391 3.969 10 0 8 QB GLN 391 1.685 4 0 17 HG2 GLN 391 1.838 8 0 15 HG3 GLN 391 1.279 6 0 15 HE21 GLN 391 6.673 6 0 7 HE22 GLN 391 6.443 3 0 7 H PHE 392 9.154 12 0 14 HA PHE 392 3.992 7 0 10 HB2 PHE 392 3.102 5 0 15 HB3 PHE 392 3.051 11 0 15 QD PHE 392 6.917 17 2 21 QE PHE 392 7.048 25 2 15 HZ PHE 392 6.891 15 1 11 H LEU 393 8.134 10 0 13 HA LEU 393 3.752 11 0 14 HB2 LEU 393 1.930 8 0 8 HB3 LEU 393 1.369 7 0 8 HG LEU 393 1.996 10 0 8 QD1 LEU 393 0.933 15 0 15 QD2 LEU 393 0.796 16 0 15 H GLY 394 7.775 9 0 8 HA2 GLY 394 3.757 5 0 3 HA3 GLY 394 3.788 5 0 3 H ALA 395 7.614 9 0 8 HA ALA 395 4.497 1 0 4 QB ALA 395 1.612 33 1 14 H LEU 396 6.934 12 0 11 HA LEU 396 4.066 15 0 11 HB2 LEU 396 1.544 10 0 19 HB3 LEU 396 0.918 12 1 19 HG LEU 396 1.874 8 0 14 QD1 LEU 396 0.540 21 0 37 QD2 LEU 396 -0.073 25 2 37 HA PRO 397 4.765 6 0 8 HB2 PRO 397 2.582 12 0 14 HB3 PRO 397 2.034 4 0 14 HG2 PRO 397 2.284 12 1 19 HG3 PRO 397 2.099 9 0 19 HD2 PRO 397 3.818 10 0 21 HD3 PRO 397 3.236 14 0 21 HA PRO 398 4.161 16 0 9 HB2 PRO 398 2.399 5 0 6 HB3 PRO 398 1.988 11 0 6 HG2 PRO 398 2.187 6 0 10 HG3 PRO 398 2.101 14 0 10 HD2 PRO 398 3.897 2 0 10 HD3 PRO 398 3.835 10 0 10 H GLU 399 9.547 8 0 13 HA GLU 399 4.151 13 0 4 QB GLU 399 2.045 8 0 7 QG GLU 399 2.338 12 0 11 H ILE 400 7.361 24 0 15 HA ILE 400 4.010 11 0 12 HB ILE 400 1.815 15 0 13 QG2 ILE 400 0.898 15 1 24 HG12 ILE 400 1.577 11 0 13 HG13 ILE 400 1.165 12 0 13 QD1 ILE 400 0.878 21 0 20 H GLN 401 8.498 21 0 22 HA GLN 401 3.561 14 0 13 HB2 GLN 401 2.056 15 0 12 HB3 GLN 401 1.950 15 0 12 HG2 GLN 401 2.374 16 0 14 HG3 GLN 401 2.052 14 0 14 HE21 GLN 401 7.621 14 0 10 HE22 GLN 401 6.714 12 0 10 H ALA 402 8.082 10 0 9 HA ALA 402 4.132 9 0 6 QB ALA 402 1.446 8 0 4 H ARG 403 7.356 22 0 11 HA ARG 403 4.182 13 0 8 HB2 ARG 403 1.995 6 0 10 HB3 ARG 403 1.916 10 0 10 HG2 ARG 403 1.833 12 0 8 HG3 ARG 403 1.744 12 0 8 QD ARG 403 3.244 8 0 7 H VAL 404 7.966 16 0 8 HA VAL 404 3.797 12 0 12 HB VAL 404 1.965 11 0 9 QQG VAL 404 0.870 16 0 33 H GLN 405 8.577 12 0 10 HA GLN 405 3.973 4 0 8 QB GLN 405 2.094 5 0 9 QG GLN 405 2.400 16 0 7 HE21 GLN 405 7.257 9 0 4 HE22 GLN 405 6.696 8 0 4 H GLY 406 8.067 7 0 7 QA GLY 406 3.951 11 0 3 H GLN 407 7.462 13 0 11 HA GLN 407 4.327 17 0 6 QB GLN 407 2.299 6 0 12 QG GLN 407 2.438 4 0 12 HE21 GLN 407 7.486 11 0 9 HE22 GLN 407 6.899 9 0 9 H ARG 408 8.017 13 0 12 HA ARG 408 4.315 17 0 9 HB2 ARG 408 1.764 4 0 6 HB3 ARG 408 1.710 4 0 6 QG ARG 408 1.528 8 0 6 HD2 ARG 408 3.271 5 0 5 HD3 ARG 408 3.145 4 0 5 HA PRO 409 4.462 7 0 10 HB2 PRO 409 1.990 14 0 17 HB3 PRO 409 1.886 9 0 17 HG2 PRO 409 2.105 7 0 13 HG3 PRO 409 1.749 6 0 13 HD2 PRO 409 3.661 9 0 14 HD3 PRO 409 3.599 9 0 14 H GLY 410 8.920 14 0 11 HA2 GLY 410 3.819 7 0 6 HA3 GLY 410 4.280 4 0 6 H SER 411 7.454 16 0 15 HA SER 411 5.020 5 0 5 HB2 SER 411 4.309 7 0 13 HB3 SER 411 3.993 8 0 13 HA PRO 412 3.979 15 0 11 HB2 PRO 412 2.097 15 0 13 HB3 PRO 412 1.908 9 0 13 HG2 PRO 412 2.536 15 0 11 HG3 PRO 412 1.822 13 0 11 HD2 PRO 412 4.133 11 0 10 HD3 PRO 412 3.806 12 0 10 H GLU 413 8.930 18 0 15 HA GLU 413 3.798 28 0 8 HB2 GLU 413 2.016 15 0 8 HB3 GLU 413 1.918 14 0 8 HG2 GLU 413 2.465 11 0 9 HG3 GLU 413 2.224 10 0 9 H GLU 414 7.829 10 0 11 HA GLU 414 4.087 14 0 7 QB GLU 414 2.113 10 0 15 HG2 GLU 414 2.390 8 0 11 HG3 GLU 414 2.270 10 0 11 H ALA 415 7.947 16 0 10 HA ALA 415 3.936 19 0 15 QB ALA 415 1.405 16 0 22 H ALA 416 8.507 23 0 9 HA ALA 416 3.924 19 0 12 QB ALA 416 1.247 24 0 13 H ALA 417 7.760 17 0 8 HA ALA 417 4.241 11 0 4 QB ALA 417 1.522 10 0 8 H LEU 418 7.833 13 0 11 HA LEU 418 4.192 7 0 10 HB2 LEU 418 2.120 6 0 9 HB3 LEU 418 1.466 6 0 9 HG LEU 418 1.934 9 0 14 QD1 LEU 418 0.930 15 0 27 QD2 LEU 418 0.913 13 0 27 H VAL 419 7.903 17 0 15 HA VAL 419 3.487 11 0 12 HB VAL 419 2.270 7 0 6 QG1 VAL 419 1.094 16 0 29 QG2 VAL 419 0.982 22 0 29 H ASP 420 8.391 11 0 9 HA ASP 420 4.562 2 0 10 HB2 ASP 420 2.804 8 0 6 HB3 ASP 420 2.719 9 0 6 H GLY 421 7.966 13 0 8 QA GLY 421 3.976 11 0 3 H LEU 422 7.645 13 0 10 HA LEU 422 4.310 7 0 7 HB2 LEU 422 1.848 9 0 8 HB3 LEU 422 1.569 7 0 8 HG LEU 422 1.934 10 0 10 QD1 LEU 422 0.867 10 0 22 QD2 LEU 422 0.866 15 0 22 H ARG 423 7.804 13 0 14 HA ARG 423 4.326 7 0 7 QB ARG 423 1.973 5 0 6 HG2 ARG 423 1.822 12 0 9 HG3 ARG 423 1.753 12 0 9 QD ARG 423 3.322 11 0 5 H ARG 424 8.002 8 0 8 HA ARG 424 4.366 5 0 5 HB2 ARG 424 1.897 8 0 6 HB3 ARG 424 1.799 3 0 6 QG ARG 424 1.680 3 0 6 QD ARG 424 3.221 4 0 3 H GLU 425 8.249 10 0 10 HA GLU 425 4.588 4 0 7 HB2 GLU 425 2.058 14 0 4 HB3 GLU 425 1.935 14 0 4 QG GLU 425 2.304 7 0 5 HA PRO 426 4.437 5 0 6 HB2 PRO 426 2.312 5 0 6 HB3 PRO 426 1.981 5 0 6 QG PRO 426 2.067 2 0 7 HD2 PRO 426 3.822 8 0 8 HD3 PRO 426 3.732 2 0 8 H GLY 427 8.491 1 0 6 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 2 0 3 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 : 4927 unassigned : 361 in n15no.peaks : 85 in c13no.peaks : 184 in c13ar.peaks : 25 in fc12no.peaks : 67 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4426 with unique assignment : 3035 with short-range assignment |i-j|<=1: 2928 with medium-range assignment 1<|i-j|<5 : 776 with long-range assignment |i-j|>=5: 722 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 452 with compatible reference assignment : 635 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 3791