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 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 2.5-4.5 1789=86, 2.1/1928=72...(19) QD2 LEU 73 - H LEU 373 far 0 100 0 - 9.2-17.7 Violated in 15 structures by 0.20 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 3.4-3.6 3.5=100 HA LEU 62 - H GLU 67 poor 19 60 43 73 3.6-6.7 211/210=22, 185/952=14...(13) HA GLU 113 - H GLU 67 far 12 96 13 - 4.2-28.6 HD3 PRO 112 - H GLU 67 far 2 100 3 - 4.1-24.0 HA GLU 81 - H GLU 367 far 2 76 3 - 5.5-46.0 HD3 PRO 112 - H GLU 367 far 0 100 0 - 5.7-43.8 HA GLU 81 - H GLU 67 far 0 76 0 - 7.7-19.1 HA GLU 113 - H GLU 367 far 0 96 0 - 7.8-46.8 HA2 GLY 110 - H GLU 67 far 0 98 0 - 8.0-28.6 HA ARG 48 - H GLU 67 far 0 73 0 - 9.0-12.0 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 - 9.6-28.2 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 1 assignment used, quality = 0.00: HA PRO 97 - H GLY 339 far 0 85 0 - 7.8-50.4 Violated in 20 structures by 75.39 A. Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 7 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.7-2.9 2.9=100 HA ALA 95 - H VAL 104 far 0 66 0 - 6.5-13.1 HA ALA 95 - H VAL 404 far 0 66 0 - 7.7-63.6 HA GLU 41 - H VAL 404 far 0 77 0 - 8.0-49.5 HA PRO 109 - H VAL 104 far 0 72 0 - 8.0-13.0 HA LEU 87 - H GLU 41 far 0 89 0 - 9.2-17.2 HA ALA 95 - H GLU 341 far 0 85 0 - 9.8-52.8 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 5 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.6 3.6=100 HB2 SER 79 - H ALA 342 far 0 63 0 - 8.3-40.3 HA LEU 87 - H ALA 42 far 0 78 0 - 9.0-17.4 HA ALA 95 - H ALA 342 far 0 73 0 - 9.3-53.4 HB2 SER 79 - H ALA 42 far 0 63 0 - 9.7-24.7 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.87: H ARG 44 + H ALA 43 OK 87 92 100 94 1.8-2.9 716/697=58, 123=49...(9) 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 5 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.4-2.8 124=91, 4.6/710=40...(14) H LEU 93 - H GLU 354 far 0 78 0 - 8.4-64.4 H LEU 93 - H ARG 344 far 0 98 0 - 9.3-50.1 H LEU 62 - H GLU 54 far 0 81 0 - 9.4-10.8 H LEU 93 - H GLU 54 far 0 78 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 98 99 100 99 1.8-2.9 121=91, 3.1/1655=53...(9) H ALA 42 + H ARG 44 OK 87 97 100 90 4.0-4.8 579=50, 3.6/128=42...(7) HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.3-12.1 H GLN 82 - H ARG 44 far 0 92 0 - 7.3-18.6 H GLN 82 - H ARG 344 far 0 92 0 - 9.1-45.1 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.4-2.8 122=78, 715/4.6=37...(14) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.2-2.8 126=98, 664/684=47...(15) H LEU 87 - H LEU 45 far 0 87 0 - 7.2-14.2 Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.2-2.8 125=86, 684/664=43...(15) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.87: H ARG 44 + H ARG 46 OK 87 92 100 95 3.4-4.8 3.0/663=58, 4.7/126=55...(9) Violated in 8 structures by 0.07 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.83: HA GLU 41 + H ARG 44 OK 83 99 98 86 3.0-4.8 130/124=44, 3.6/579=42...(5) HA LEU 87 - H ARG 44 far 8 78 10 - 5.0-13.9 HA ALA 95 - H GLU 354 far 3 53 5 - 4.2-69.5 HA ALA 95 - H GLU 54 far 0 53 0 - 5.5-9.7 HB2 SER 79 - H ARG 44 far 0 63 0 - 9.1-21.2 HB2 SER 79 - H ARG 344 far 0 63 0 - 9.7-42.7 HA LEU 87 - H ARG 344 far 0 78 0 - 9.8-45.0 Violated in 7 structures by 0.30 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.62: HA GLU 41 + H ALA 43 OK 62 92 98 69 3.3-4.4 160/121=69 HA LEU 87 - H ALA 43 far 0 93 0 - 7.6-16.5 Violated in 1 structures by 0.09 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.56: HA GLU 41 + H LEU 45 OK 56 100 88 63 4.0-6.9 160/124=63 HA LEU 87 - H LEU 45 far 5 65 8 - 5.4-14.8 HB2 SER 79 - H LEU 345 far 0 76 0 - 8.0-44.2 HA SER 79 - H LEU 345 far 0 76 0 - 9.5-43.8 Violated in 19 structures by 0.94 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 1.8-4.2 4.5=84, 2.7/674=76...(8) HE21 GLN 105 - H PHE 47 far 0 85 0 - 10.0-23.9 Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.2-2.8 136=91, 742/674=40...(6) H ARG 74 - H PHE 347 far 0 63 0 - 8.9-39.6 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 2.7-2.9 3.0=100 HA SER 79 - H PHE 347 far 0 71 0 - 9.6-42.9 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 8 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 74 80 100 92 3.4-4.7 3.6/121=56, 3.0/579=54...(8) HA2 GLY 39 - H ARG 44 far 0 78 0 - 5.7-9.0 HA LEU 68 - H ARG 44 far 0 72 0 - 5.8-10.6 HA LEU 96 - H GLU 54 far 0 95 0 - 6.2-10.4 HA LEU 96 - H GLU 354 far 0 95 0 - 6.5-69.2 HA GLU 90 - H ARG 344 far 0 69 0 - 6.7-52.2 HA GLU 90 - H ARG 44 far 0 69 0 - 9.7-15.4 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 3 assignments used, quality = 0.94: H CYS 49 + H ARG 48 OK 94 96 100 98 2.6-3.0 138=96, 763/747=42, 759/1958=30 H ARG 108 - H ARG 48 far 0 76 0 - 8.0-24.6 H LEU 84 - H ARG 348 far 0 99 0 - 9.5-46.6 Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.2-2.8 132=99, 674/742=43...(6) 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 2.0-3.8 4.7=91, 2.7/742=73...(10) HE21 GLN 105 - H ARG 48 far 0 99 0 - 7.5-23.0 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 = 0.90: H ARG 48 + H CYS 49 OK 90 100 100 90 2.6-3.0 135=77, 747/763=37, 1958/759=27 H ARG 74 - H CYS 349 far 0 83 0 - 9.4-43.1 Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-2.7 141=100, 3.0/756=34...(9) HE22 GLN 107 - H CYS 49 far 0 99 0 - 8.4-23.5 QD PHE 92 - H CYS 49 far 0 71 0 - 9.4-13.4 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 3 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.6 143=94, 796/3.0=83...(7) H GLU 90 - H PHE 50 far 0 76 0 - 7.6-10.7 H THR 56 - H PHE 350 far 0 99 0 - 9.0-57.7 Violated in 20 structures by 0.37 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.2-2.7 139=98, 756/3.0=34...(9) H ARG 108 - H PHE 50 far 0 95 0 - 9.2-23.6 H ARG 78 - H PHE 350 far 0 100 0 - 9.7-44.0 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 5 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 1.6-3.0 75=92, 81/796=71...(12) HD2 HIS 51 + H HIS 51 OK 97 100 100 97 1.8-3.5 320=71, 4.0/784=50...(6) QE PHE 92 - H HIS 51 far 0 92 0 - 7.9-12.7 QE PHE 92 - H HIS 351 far 0 92 0 - 8.7-40.3 HD2 HIS 51 - H HIS 351 far 0 100 0 - 9.5-60.7 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 5 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.4-4.6 140=100, 3.0/796=84...(7) QD PHE 92 - H HIS 51 far 0 71 0 - 6.4-12.1 HE22 GLN 64 - H HIS 51 far 0 78 0 - 7.4-11.3 QD PHE 92 - H HIS 351 far 0 71 0 - 7.5-40.0 HE22 GLN 107 - H HIS 51 far 0 99 0 - 9.1-21.8 Violated in 20 structures by 0.29 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.1-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 108 - H ARG 48 far 0 100 0 - 7.2-21.9 HA GLN 107 - H ARG 48 far 0 89 0 - 9.8-25.8 Violated in 20 structures by 11.32 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.9-4.4 4.6=100 H THR 56 - H TYR 352 far 0 95 0 - 6.5-62.0 H THR 56 - H TYR 52 far 0 95 0 - 7.7-8.7 H GLU 90 - H TYR 52 far 0 87 0 - 7.9-10.8 H ALA 63 - H TYR 52 far 0 100 0 - 8.8-11.5 H HIS 51 - H TYR 352 far 0 100 0 - 9.9-59.3 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 4.0-4.2 2.3/791=87, 62=81...(8) QD TYR 52 - H TYR 352 far 5 92 5 - 4.5-44.1 Violated in 16 structures by 0.01 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 1.5-2.8 41/2073=83, 4.8=75...(12) QD TYR 52 - H GLU 353 far 2 99 3 - 5.7-44.4 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 = 0.92: HA HIS 51 + H TYR 52 OK 92 100 100 92 2.1-2.3 3.6=70, 3.0/790=39...(5) HA HIS 51 - H TYR 352 far 0 100 0 - 9.0-60.4 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 5 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 93 100 95 98 4.7-6.2 4.0/790=67, 4.0/2054=60...(4) QD PHE 50 + H TYR 52 OK 91 92 100 99 3.4-4.3 1722/1727=76, 75/4.6=55...(9) QE PHE 92 + H TYR 52 OK 67 97 85 81 4.7-10.2 160/1727=63, 109/6.5=33 QE PHE 92 - H TYR 352 far 5 97 5 - 5.2-41.8 HD2 HIS 51 - H TYR 352 far 0 100 0 - 8.8-62.0 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 2.3-2.7 154=96, 1707/3.0=64...(8) H HIS 51 - H ALA 355 far 5 100 5 - 5.0-62.9 H HIS 51 - H ALA 55 far 0 100 0 - 9.2-10.2 H ALA 63 - H ALA 355 far 0 99 0 - 9.5-58.1 H THR 56 - H ALA 355 far 0 100 0 - 9.7-65.5 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 3 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.3-2.7 153=100, 3.0/1707=65...(8) H ALA 55 - H THR 356 far 0 100 0 - 9.7-65.5 H ASP 120 - H THR 356 far 0 97 0 - 9.9-63.0 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 3.4-3.6 3.6=61, 2.1/1707=50...(8) HB THR 56 + H THR 56 OK 94 97 100 97 2.9-3.7 110/3.0=57, 4.0=45...(11) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 HA THR 56 - H THR 356 far 0 65 0 - 6.5-62.3 HA ALA 55 - H THR 356 far 0 100 0 - 7.8-65.6 HB THR 56 - H THR 356 far 0 97 0 - 8.1-60.0 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 8 assignments used, quality = 0.94: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 53 + H ALA 55 OK 49 60 100 82 3.4-4.2 3.0/810=33, 3905=30...(7) HA THR 56 - H ALA 55 far 0 98 0 - 5.0-5.3 HB THR 56 - H ALA 55 far 0 63 0 - 5.3-6.3 HA GLU 53 - H ALA 355 far 0 60 0 - 7.7-67.6 HA THR 56 - H ALA 355 far 0 98 0 - 7.9-63.4 HA ALA 117 - H ALA 355 far 0 81 0 - 8.0-64.5 HB THR 56 - H ALA 355 far 0 63 0 - 8.9-62.3 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.8 2.9=100 HA3 GLY 57 - H GLY 357 far 5 92 5 - 2.0-64.2 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.99: H GLU 54 + H GLY 57 OK 96 100 100 96 4.1-5.5 2.9/2185=63, 4.6/825=49...(9) H GLU 53 + H GLY 57 OK 82 98 100 83 2.2-5.6 1775/827=42, 2120/4.7=29...(7) H GLU 54 - H GLY 357 far 0 100 0 - 8.5-66.5 H GLU 53 - H GLY 357 far 0 98 0 - 8.6-62.2 Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.64: HA GLU 41 + H ARG 44 OK 64 79 98 83 3.0-4.8 3.6/579=44, 130/124=40...(5) HA LEU 87 - H ARG 44 far 4 60 8 - 5.0-13.9 HA ALA 95 - H GLU 354 far 4 76 5 - 4.2-69.5 HA ALA 95 - H GLU 54 far 0 76 0 - 5.5-9.7 HB2 SER 79 - H ARG 44 far 0 43 0 - 9.1-21.2 HB2 SER 79 - H ARG 344 far 0 43 0 - 9.7-42.7 HA LEU 87 - H ARG 344 far 0 60 0 - 9.8-45.0 Violated in 10 structures by 0.39 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 3.8-4.9 877/3.0=82, 173/162=69...(15) H GLN 64 - H GLN 59 far 0 100 0 - 7.7-8.3 HE1 HIS 51 - H GLN 359 far 0 65 0 - 8.8-62.0 H LEU 93 - H GLN 59 far 0 100 0 - 9.0-17.0 HE1 HIS 51 - H GLN 59 far 0 65 0 - 9.7-13.4 Violated in 1 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.96: H ALA 61 + H GLN 59 OK 96 98 100 98 3.6-4.2 172/4.6=53, 872/3.6=51...(10) H ARG 123 - H GLN 59 far 0 99 0 - 9.3-25.3 H ALA 61 - H GLN 359 far 0 98 0 - 9.7-58.8 Violated in 0 structures by 0.00 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 7 assignments used, quality = 0.99: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.5-4.5 829/835=77, 4.0/837=75...(15) H GLY 57 + H GLN 59 OK 35 97 38 97 4.0-6.5 2.9/170=66, 4.8/832=53...(5) H GLY 57 - H GLN 359 far 5 97 5 - 4.6-62.8 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.1-10.9 H LEU 122 - H GLN 59 far 0 87 0 - 8.9-24.1 H ALA 95 - H GLN 59 far 0 95 0 - 9.3-12.7 H LEU 122 - H GLN 359 far 0 87 0 - 9.6-64.4 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.98: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.7-5.8 3.5/835=78, 4.0/837=77...(18) QD PHE 92 + H GLN 59 OK 26 99 28 94 5.4-16.3 186/161=33, 2.2/133=32...(14) QD PHE 92 - H GLN 359 far 0 99 0 - 6.7-38.9 HE22 GLN 107 - H GLN 59 far 0 73 0 - 9.8-20.6 H LEU 96 - H GLN 59 far 0 97 0 - 10.0-12.5 Violated in 3 structures by 0.04 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.5-4.5 835/829=70, 837/4.0=66...(15) H ALA 116 + HE21 GLN 59 OK 50 97 53 99 3.8-24.4 3.0/850=72, ~856=46...(14) H ALA 116 - HE21 GLN 359 far 14 97 15 - 2.9-57.1 H GLY 127 - HE21 GLN 59 far 0 100 0 - 8.2-29.3 H LEU 89 - HE21 GLN 59 far 0 95 0 - 8.6-21.1 H GLN 101 - HE21 GLN 59 far 0 100 0 - 9.6-13.8 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 5 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 - 4.8-11.2 H LEU 122 - HE22 GLN 359 far 0 71 0 - 6.6-64.3 H LEU 122 - HE22 GLN 59 far 0 71 0 - 6.7-24.2 H GLY 57 - HE22 GLN 359 far 0 100 0 - 7.0-63.1 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 7 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-5.8 835/828=72, 837/4.0=71...(18) H ALA 116 + HE22 GLN 59 OK 77 97 80 100 4.3-25.1 3.0/856=74, ~850=51...(18) H ALA 116 - HE22 GLN 359 far 14 97 15 - 3.3-57.3 H GLY 127 - HE22 GLN 59 far 0 100 0 - 7.2-30.0 H LEU 89 - HE22 GLN 59 far 0 95 0 - 9.4-21.3 H GLN 101 - HE22 GLN 59 far 0 100 0 - 9.9-14.8 H GLN 101 - HE22 GLN 359 far 0 100 0 - 10.0-61.0 Violated in 1 structures by 0.04 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 6.1-39.3 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 6.1-15.9 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 3.4-3.6 3.6=100 HA PRO 58 - H GLN 359 far 0 100 0 - 9.5-59.0 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.88: HA3 GLY 57 + H GLN 59 OK 88 92 100 96 3.0-5.1 3.7/832=66, 3.7/834=62...(5) HA3 GLY 57 - H GLN 359 far 2 92 3 - 5.2-62.5 Violated in 10 structures by 0.19 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 3.8-4.3 175=93, 177/172=76...(13) H GLN 64 - H GLU 60 far 0 78 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.4-2.9 174=87, 2252/862=36...(11) H ALA 61 - H GLU 360 far 0 99 0 - 9.4-58.8 Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.2-3.0 177=100, 882/892=54...(16) H GLN 64 - H ALA 61 far 0 100 0 - 4.8-5.4 H LEU 93 - H ALA 61 far 0 98 0 - 8.9-15.9 H LEU 93 - H ALA 361 far 0 98 0 - 9.9-56.3 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.4-2.9 172=99, 1671/892=39...(11) H GLU 60 - H ALA 361 far 0 100 0 - 9.4-58.8 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 2 assignments used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 3.8-4.3 171=77, 172/177=72...(13) H CYS 69 - H LEU 62 far 0 100 0 - 9.3-10.7 Violated in 7 structures by 0.04 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.99: H ALA 63 + H LEU 62 OK 99 100 100 99 2.2-2.9 179=51, 178/177=45...(19) H THR 56 - H LEU 62 far 0 92 0 - 6.7-8.4 H ALA 117 - H LEU 62 far 0 60 0 - 8.0-25.1 H HIS 51 - H LEU 62 far 0 99 0 - 8.2-9.4 H ALA 117 - H LEU 362 far 0 60 0 - 8.2-55.6 H THR 56 - H LEU 362 far 0 92 0 - 9.4-57.6 H GLU 90 - H LEU 62 far 0 90 0 - 9.6-16.3 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 2 assignments used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.2-3.0 173=84, 892/882=49...(16) H GLY 94 - H LEU 62 far 0 92 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.79: H ALA 61 + H ALA 63 OK 79 99 100 80 3.5-4.7 177/176=51, 3.5/389=42...(5) Violated in 20 structures by 0.96 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 98 100 100 99 2.2-2.9 176=72, 177/178=35...(18) H GLN 64 + H ALA 63 OK 94 99 100 94 2.6-2.8 180=69, 911/3.0=41...(14) H LEU 93 - H ALA 63 far 0 97 0 - 8.9-17.5 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.94: H ALA 63 + H GLN 64 OK 94 99 100 95 2.6-2.8 3.0/911=52, 179=48...(14) H HIS 51 - H GLN 64 far 0 97 0 - 7.3-10.1 H THR 56 - H GLN 64 far 0 83 0 - 9.2-10.0 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 2 assignments used, quality = 0.90: H LEU 65 + H GLN 64 OK 81 83 100 98 2.1-2.6 201=53, 931/909=35...(18) H ARG 66 + H GLN 64 OK 46 65 95 74 3.4-4.6 2319/3.6=28, 4.6/201=21...(11) Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 H PHE 50 - HE21 GLN 64 far 0 68 0 - 9.1-11.5 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.68: HB THR 56 + HE22 GLN 64 OK 68 97 70 99 4.6-7.7 2.1/1770=72, ~1772=61...(9) HA THR 56 - HE22 GLN 64 far 3 65 5 - 5.7-8.9 HA ALA 55 - HE22 GLN 364 far 0 100 0 - 8.3-60.7 HA THR 56 - HE22 GLN 364 far 0 65 0 - 9.0-57.5 HA ALA 55 - HE22 GLN 64 far 0 100 0 - 9.9-13.1 Violated in 20 structures by 1.14 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.98: HB THR 56 + HE21 GLN 64 OK 95 100 95 100 3.5-7.6 184/1.7=76, 2.1/919=70...(12) HA ALA 61 + HE21 GLN 64 OK 58 63 100 92 2.6-5.8 2330/4.6=43, 2349/3.4=41...(9) HA ALA 55 - HE21 GLN 364 far 0 98 0 - 7.5-61.2 HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.2-13.5 Violated in 1 structures by 0.06 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.94: QD PHE 92 + H LEU 62 OK 91 96 95 100 3.5-15.6 2.2/187=71, 147/888=65...(16) HE22 GLN 59 + H LEU 62 OK 35 90 40 96 5.1-8.1 867/877=50, 4.0/2214=47...(7) QD PHE 92 - H LEU 362 far 5 96 5 - 5.0-37.1 H LEU 96 - H LEU 62 far 0 100 0 - 8.9-12.9 Violated in 6 structures by 0.18 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 92 + H LEU 62 OK 94 99 95 100 3.2-16.3 166/888=67, 158/882=57...(18) QE PHE 92 - H LEU 362 far 5 99 5 - 4.9-37.6 HD2 HIS 51 - H LEU 62 far 0 83 0 - 8.4-12.2 Violated in 7 structures by 0.73 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.4-4.6 907/3.4=77, 388/1.7=67...(18) H LEU 62 + HE21 GLN 64 OK 60 97 68 92 4.7-7.1 879/3.4=46, 874/2118=33...(10) HE1 HIS 51 - HE21 GLN 364 far 0 65 0 - 7.0-58.3 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.1-13.1 H ALA 42 - HE22 GLN 71 far 0 100 0 - 8.1-15.7 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 3 assignments used, quality = 0.00: HD2 PRO 75 - HE22 GLN 71 far 0 92 0 - 7.3-15.1 HB3 SER 111 - HE22 GLN 371 far 0 81 0 - 8.1-49.7 HB3 SER 111 - HE22 GLN 71 far 0 81 0 - 8.4-28.3 Violated in 20 structures by 5.50 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 4 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 poor 11 57 20 - 5.0-11.1 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 7.1-15.2 HB3 SER 111 - HE21 GLN 71 far 0 73 0 - 7.9-28.2 HB3 SER 111 - HE21 GLN 371 far 0 73 0 - 8.0-48.7 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 2.6-3.1 225=99, 2341/275=48...(9) QE PHE 47 - H GLN 71 far 2 87 3 - 4.3-8.0 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 8.1-10.4 HZ2 TRP 72 - H GLN 371 far 0 93 0 - 8.3-39.1 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 3 assignments used, quality = 0.93: H CYS 69 + H ARG 70 OK 93 96 100 98 2.3-2.9 198=84, 984/4.6=34...(10) H LEU 65 - H ARG 70 far 0 63 0 - 6.8-8.4 H GLY 39 - H ARG 70 far 0 78 0 - 10.0-20.6 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 6 assignments used, quality = 0.97: H GLU 67 + H ARG 70 OK 86 99 100 86 4.2-5.0 3.0/196=65, 199/194=29...(10) QE PHE 47 + H ARG 70 OK 78 95 85 97 4.0-6.2 2.2/97=63, 91/194=51...(10) HH2 TRP 72 - H ARG 70 far 2 90 3 - 5.3-11.5 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 7.2-11.1 HH2 TRP 72 - H ARG 370 far 0 90 0 - 7.2-41.0 HZ2 TRP 72 - H ARG 370 far 0 89 0 - 8.8-40.1 Violated in 12 structures by 0.09 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.88: HA GLU 67 + H ARG 70 OK 88 97 100 90 3.3-4.7 2481/4.6=38, 3.0/195=31...(8) HA GLU 76 - H ARG 70 far 0 98 0 - 7.7-15.8 HA LEU 86 - H ARG 70 far 0 96 0 - 8.9-12.5 Violated in 11 structures by 0.17 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.5-2.7 2.9=100 HD3 PRO 109 - H ARG 370 far 0 76 0 - 8.7-45.7 HD3 PRO 109 - H ARG 70 far 0 76 0 - 9.1-22.0 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.93: H ARG 70 + H CYS 69 OK 93 95 100 99 2.3-2.9 194=90, 4.6/984=37...(10) H LEU 73 - H CYS 69 far 0 89 0 - 5.6-8.9 H GLU 41 - H CYS 69 far 0 96 0 - 9.8-16.6 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 6 assignments used, quality = 0.99: QE PHE 47 + H CYS 69 OK 92 95 98 100 1.8-4.8 91=70, 2.2/200=60...(16) H GLU 67 + H CYS 69 OK 91 99 100 91 3.7-4.9 217/959=50, 951/987=31...(11) HH2 TRP 72 - H CYS 69 far 0 90 0 - 5.4-11.6 HH2 TRP 72 - H CYS 369 far 0 90 0 - 5.6-41.6 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 6.6-11.4 HZ2 TRP 72 - H CYS 369 far 0 89 0 - 6.7-40.8 Violated in 1 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 1.9-4.9 2.2/91=72, 96=58...(13) Violated in 3 structures by 0.06 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 2 out of 4 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 99 2.1-2.6 181=53, 909/931=45...(18) H LEU 62 + H LEU 65 OK 42 93 48 94 4.5-5.3 3.6/207=30, 176/202=30...(15) H LEU 93 - H LEU 65 far 0 100 0 - 7.5-15.5 H LEU 93 - H LEU 365 far 0 100 0 - 9.9-52.4 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 99 3.8-4.8 3.0/934=71, 180/4.6=59...(10) H HIS 51 - H LEU 65 far 0 89 0 - 6.2-8.7 H GLU 90 - H LEU 65 far 0 100 0 - 9.0-14.7 H THR 56 - H LEU 65 far 0 68 0 - 9.7-11.1 Violated in 10 structures by 0.10 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 2 out of 7 assignments used, quality = 0.97: HA LEU 62 + H LEU 65 OK 90 92 100 98 2.9-3.7 3.6/202=44, 2293=37...(13) HA ARG 66 + H LEU 65 OK 68 100 90 76 4.9-5.6 2431/936=22, 2355/933=20...(9) HA GLU 113 - H LEU 65 far 0 100 0 - 6.0-27.4 HD3 PRO 112 - H LEU 65 far 0 97 0 - 6.0-23.2 HD3 PRO 112 - H LEU 365 far 0 97 0 - 6.7-44.0 HA GLU 113 - H LEU 365 far 0 100 0 - 6.8-46.6 HD3 PRO 58 - H LEU 65 far 0 85 0 - 10.0-11.7 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 7 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 92 97 100 96 4.2-4.9 2.1/934=67, 2.9/202=50...(8) HD2 PRO 112 - H LEU 65 far 0 81 0 - 5.9-25.0 HA PHE 50 - H LEU 65 far 0 60 0 - 6.0-8.7 HA TYR 52 - H LEU 65 far 0 97 0 - 6.4-8.4 HD2 PRO 112 - H LEU 365 far 0 81 0 - 6.5-43.2 HD2 PRO 58 - H LEU 65 far 0 81 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 8.0-17.1 HA GLN 82 - H LEU 365 far 0 63 0 - 8.9-49.0 HA LEU 89 - H LEU 365 far 0 97 0 - 9.0-53.5 HA ALA 116 - H LEU 65 far 0 100 0 - 9.2-23.5 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 4 assignments used, quality = 0.89: HA ALA 61 + H LEU 65 OK 89 90 100 99 3.3-5.2 3665=80, 2330/931=62...(8) HB THR 56 - H LEU 65 far 0 97 0 - 6.4-8.9 HB2 SER 111 - H LEU 65 far 0 98 0 - 6.9-25.2 HB2 SER 111 - H LEU 365 far 0 98 0 - 8.3-45.5 Violated in 15 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 = 0.97: H GLN 64 + H ARG 66 OK 94 100 100 94 3.4-4.6 3.6/2319=55, 201/4.6=38...(11) H LEU 62 + H ARG 66 OK 57 93 65 94 4.8-6.3 886/945=43, 876/2319=37...(13) H LEU 93 - H ARG 66 far 0 100 0 - 6.5-15.8 H LEU 93 - H ARG 366 far 0 100 0 - 9.3-51.6 Violated in 4 structures by 0.02 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 2.7-3.2 210=96, 952/941=53...(15) QE PHE 47 + H ARG 66 OK 62 83 85 88 2.8-5.3 316/944=28, 315/943=26...(15) HH2 TRP 72 - H ARG 66 far 0 98 0 - 7.8-14.2 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 9.5-14.3 HH2 TRP 72 - H ARG 366 far 0 98 0 - 9.6-44.6 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 = 0.96: H ARG 66 + H GLU 67 OK 96 99 100 97 2.7-3.2 209=61, 941/952=54...(15) 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 8 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 62 + H ARG 66 OK 79 92 100 86 2.1-3.9 2369/947=19, 4.0/948=18...(19) HD3 PRO 112 - H ARG 66 poor 20 97 30 68 3.7-23.4 8234/944=20, 8202/945=13...(17) HA GLU 113 - H ARG 66 far 7 100 8 - 4.5-27.5 HD3 PRO 112 - H ARG 366 far 5 97 5 - 3.7-43.0 HA GLU 113 - H ARG 366 far 0 100 0 - 6.1-46.2 HA2 GLY 110 - H ARG 66 far 0 76 0 - 8.5-27.9 HA2 GLY 110 - H ARG 366 far 0 76 0 - 9.8-48.4 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 9 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 82 - H ARG 366 far 0 81 0 - 6.0-47.9 HA GLN 59 - H ARG 66 far 0 73 0 - 7.0-10.0 HA LEU 89 - H ARG 66 far 0 100 0 - 7.2-17.2 HA LEU 89 - H ARG 366 far 0 100 0 - 7.4-52.5 HA ALA 116 - H ARG 66 far 0 99 0 - 8.5-23.7 HA GLN 82 - H ARG 66 far 0 81 0 - 8.7-17.4 HA ALA 116 - H ARG 366 far 0 99 0 - 9.8-50.1 HA ALA 115 - H ARG 66 far 0 100 0 - 9.9-24.1 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 8 assignments used, quality = 0.89: HA ALA 63 + H ARG 66 OK 84 100 90 94 3.6-5.7 2319=66, 3.6/208=25...(9) HA GLN 64 + H ARG 66 OK 31 90 58 60 4.2-5.8 2.9/208=29, 214/210=25...(6) HD2 PRO 112 - H ARG 66 poor 9 60 35 43 3.3-25.1 3760/3.0=10, ~3782=9...(8) HD2 PRO 112 - H ARG 366 far 6 60 10 - 3.6-42.8 HA TYR 52 - H ARG 66 far 0 100 0 - 7.1-10.2 HA ARG 74 - H ARG 66 far 0 63 0 - 8.9-14.5 HA GLU 114 - H ARG 66 far 0 89 0 - 9.0-28.4 HA GLU 114 - H ARG 366 far 0 89 0 - 9.1-48.9 Violated in 19 structures by 0.41 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 2 out of 9 assignments used, quality = 0.94: HA GLN 64 + H GLU 67 OK 78 99 100 79 3.3-4.8 2453/2468=35...(10) HA ALA 63 + H GLU 67 OK 72 97 93 81 2.9-5.6 2319/210=42, 2.1/953=20...(9) HD2 PRO 112 - H GLU 67 poor 16 81 20 - 4.1-25.8 HD2 PRO 112 - H GLU 367 far 2 81 3 - 5.1-45.3 HA ARG 74 - H GLU 67 far 0 83 0 - 8.0-15.2 HA GLU 114 - H GLU 67 far 0 71 0 - 8.6-29.6 HA TYR 52 - H GLU 67 far 0 97 0 - 9.3-12.4 HA GLU 114 - H GLU 367 far 0 71 0 - 9.7-50.5 HA PHE 50 - H GLU 67 far 0 60 0 - 9.9-11.6 Violated in 3 structures by 0.03 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.7-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.1-10.2 HA GLU 76 - H GLU 67 far 0 100 0 - 9.3-18.8 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 = 0.82: H LEU 68 + H GLU 67 OK 82 85 100 96 2.3-2.9 963=62, 973/3.3=47...(13) H ALA 116 - H GLU 67 far 0 68 0 - 7.9-25.9 H LEU 89 - H GLU 67 far 0 73 0 - 8.5-19.6 H LEU 89 - H GLU 367 far 0 73 0 - 9.4-46.7 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 4 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 - 8.0-17.1 HD3 ARG 108 - H CYS 69 far 0 85 0 - 8.3-21.5 HB2 PHE 92 - H CYS 369 far 0 73 0 - 9.2-46.4 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 6 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.4-10.4 HB3 SER 111 - H GLN 71 far 0 100 0 - 6.0-26.3 HB3 SER 111 - H GLN 371 far 0 100 0 - 8.7-48.6 HA PRO 112 - H GLN 71 far 0 96 0 - 9.0-23.4 HA ARG 46 - H GLN 71 far 0 97 0 - 9.5-13.7 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 4 assignments used, quality = 0.81: HA GLU 67 + H GLN 71 OK 81 89 93 99 3.9-6.0 2481=79, 2.5/2253=67...(7) HA3 GLY 39 - H GLN 371 far 0 90 0 - 8.2-39.8 HA3 GLY 39 - H GLN 71 far 0 90 0 - 8.7-18.1 HA GLU 76 - H GLN 71 far 0 100 0 - 9.3-15.3 Violated in 13 structures by 0.47 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 3.3-3.6 3.5=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 4 assignments used, quality = 0.94: H ARG 70 + H GLN 71 OK 86 95 100 91 2.8-3.2 3.4/276=49, 4.6=42...(9) H LEU 73 + H GLN 71 OK 56 89 75 84 3.8-7.1 315/225=42, 4.0/286=33...(7) H GLU 41 - H GLN 371 far 0 96 0 - 7.2-37.9 H GLU 41 - H GLN 71 far 0 96 0 - 8.7-15.2 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 2.0-3.2 224=100, 3453/3.4=57...(12) H ILE 100 - H GLU 399 far 5 100 5 - 5.2-72.2 H ARG 103 - H GLU 399 far 5 98 5 - 5.1-69.1 H ARG 103 - H GLU 99 far 0 98 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.98: H GLU 99 + H ILE 100 OK 98 100 100 98 2.0-3.2 223=74, 3.4/3453=47...(11) H GLU 99 - H ARG 403 far 2 99 3 - 5.1-69.1 H GLU 99 - H ILE 400 far 0 100 0 - 5.2-72.2 H GLU 99 - H ARG 103 far 0 99 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.6-3.1 193=94, 275/2341=46...(9) H TYR 52 - H ILE 100 far 0 73 0 - 8.2-12.7 H TYR 52 - H ARG 103 far 0 78 0 - 8.6-15.0 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 17 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 89 93 100 95 1.5-4.5 315=66, 750/228=30...(13) H VAL 104 + H ARG 103 OK 85 88 100 97 2.4-3.1 486=70, 3569/3.9=26...(18) H ARG 70 + H TRP 72 OK 38 90 78 54 3.8-5.2 3.6/247=28, 4.6/225=24...(5) H VAL 104 - H ILE 100 far 0 83 0 - 4.8-7.2 H GLU 41 - H TRP 372 far 0 92 0 - 5.0-37.1 H GLU 41 - H TRP 72 far 0 92 0 - 6.8-14.3 H GLY 121 - H ARG 103 far 0 88 0 - 7.4-10.9 H GLU 41 - H ILE 400 far 0 78 0 - 7.5-52.5 H GLU 41 - H ARG 403 far 0 84 0 - 7.6-49.1 H ARG 124 - H ARG 103 far 0 65 0 - 8.3-13.4 H ARG 124 - H ILE 100 far 0 60 0 - 8.3-11.7 H GLY 121 - H ILE 100 far 0 83 0 - 8.3-12.4 H VAL 104 - H ILE 400 far 0 83 0 - 8.6-64.3 H LEU 73 - H TRP 372 far 0 93 0 - 8.6-45.4 H ARG 124 - H ILE 400 far 0 60 0 - 9.2-70.3 H GLY 121 - H ILE 400 far 0 83 0 - 9.3-65.9 H VAL 104 - H ARG 403 far 0 88 0 - 9.4-61.2 Violated in 1 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.8-2.9 2.9=100 HA TRP 72 - H TRP 372 far 0 100 0 - 9.5-45.4 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 8 assignments used, quality = 0.98: HB3 TRP 72 + H TRP 72 OK 98 100 100 98 2.2-3.9 1.8/229=74, 2640=69...(10) HD3 ARG 78 - H TRP 72 far 0 100 0 - 6.0-19.5 QB TYR 52 - H ILE 100 far 0 75 0 - 6.8-9.8 HB3 TRP 72 - H TRP 372 far 0 100 0 - 7.0-43.9 QB TYR 52 - H ILE 400 far 0 75 0 - 8.0-47.4 HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.1-19.3 QB TYR 52 - H ARG 103 far 0 80 0 - 8.6-11.7 QB TYR 52 - H ARG 403 far 0 80 0 - 9.5-44.6 Violated in 4 structures by 0.09 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.95: HB2 TRP 72 + H TRP 72 OK 95 100 100 95 2.5-4.0 1.8/228=69, 2645=58...(7) QD ARG 123 - H ILE 400 far 2 90 3 - 4.3-51.9 QD ARG 123 - H ILE 100 far 0 90 0 - 5.5-11.0 QD ARG 123 - H ARG 103 far 0 94 0 - 7.3-10.8 HB2 TRP 72 - H TRP 372 far 0 100 0 - 7.3-43.7 QD ARG 123 - H ARG 403 far 0 94 0 - 8.9-49.2 Violated in 16 structures by 0.34 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 2 out of 10 assignments used, quality = 0.99: H ALA 102 + H ARG 103 OK 90 98 100 92 2.3-2.9 3.0/242=50, 458=41...(16) H ALA 102 + H ILE 100 OK 88 96 100 92 3.7-4.4 458=41, 1214/241=36...(15) H GLY 106 - H ARG 103 far 17 99 18 - 4.5-6.0 H ALA 102 - H ARG 403 far 0 98 0 - 4.8-65.2 H ALA 102 - H ILE 400 far 0 96 0 - 5.3-68.4 H LEU 84 - H TRP 72 far 0 63 0 - 6.6-11.7 H GLY 106 - H ILE 400 far 0 97 0 - 8.0-62.6 H GLY 106 - H ILE 100 far 0 97 0 - 8.7-11.1 H GLY 106 - H ARG 403 far 0 99 0 - 9.6-59.3 H LEU 84 - H TRP 372 far 0 63 0 - 9.8-40.8 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 12 assignments used, quality = 0.98: H GLN 101 + H ILE 100 OK 92 95 100 97 1.7-2.7 454=45, 474/3.0=34...(19) H GLN 101 + H ARG 103 OK 78 92 95 89 3.7-4.5 454=39, 1793/242=28...(16) H GLN 101 - H ARG 403 far 0 92 0 - 5.9-65.0 H GLN 101 - H ILE 400 far 0 95 0 - 6.4-68.1 H LEU 68 - H TRP 72 far 0 90 0 - 6.5-8.3 H GLY 127 - H ARG 103 far 0 79 0 - 8.3-21.2 H ALA 116 - H ARG 103 far 0 98 0 - 8.8-12.4 H LEU 89 - H TRP 372 far 0 90 0 - 9.7-43.1 H GLY 127 - H ILE 100 far 0 83 0 - 9.7-19.7 H GLN 59 - H ILE 100 far 0 83 0 - 9.7-15.7 H LEU 89 - H ARG 103 far 0 99 0 - 9.7-14.1 H LEU 89 - H TRP 72 far 0 90 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 7 out of 40 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 97 98 100 99 1.7-3.9 2.1/235=43, 4.1=37...(32) QD1 ILE 100 + H ILE 100 OK 96 97 100 99 1.4-4.2 2.1/237=48, 2.1/233=48...(27) QG2 ILE 100 + H ARG 103 OK 71 96 88 85 3.6-4.4 1676/486=20, 1674=20...(19) QQG VAL 104 + H ARG 103 OK 71 81 93 94 3.1-4.5 3.3/486=39, 3578/2.9=28...(22) QD1 LEU 122 + H ILE 100 OK 32 78 78 53 3.3-6.6 4005/3.0=19, 3994=11...(14) ?HB3 LEU 73 + H TRP 72 OK 30 89 80 42 3.3-5.1 224/6.0=21, 1004/291=13...(4) QD1 LEU 122 + H ARG 103 OK 23 75 68 46 2.8-7.2 4007/5.4=11, 3994=9...(10) QD2 LEU 122 - H ILE 100 far 13 76 18 - 3.7-6.6 HB3 LEU 96 - H ILE 100 far 11 60 18 - 4.0-7.3 QD1 ILE 100 - H ILE 400 far 7 97 8 - 4.1-41.0 QD2 LEU 118 - H ARG 103 far 5 70 8 - 4.0-8.1 QD2 LEU 122 - H ILE 400 far 4 76 5 - 4.3-43.2 QG2 ILE 100 - H ILE 400 far 2 98 3 - 3.9-38.2 QD1 ILE 100 - H ARG 103 far 2 94 3 - 4.4-5.9 QD1 LEU 122 - H ILE 400 far 0 78 0 - 4.5-41.3 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.5-7.2 QD2 LEU 122 - H ARG 103 far 0 73 0 - 4.7-8.4 QG1 VAL 77 - H TRP 72 far 0 83 0 - 5.3-14.0 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.4-10.1 HB3 LEU 96 - H ILE 400 far 0 60 0 - 5.5-67.6 QG2 VAL 77 - H TRP 72 far 0 89 0 - 5.5-14.2 QD1 ILE 100 - H ARG 403 far 0 94 0 - 5.5-38.4 QG2 ILE 100 - H ARG 403 far 0 96 0 - 5.6-35.5 QD2 LEU 118 - H ILE 100 far 0 73 0 - 6.1-11.4 QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.2-10.6 QD1 LEU 122 - H ARG 403 far 0 75 0 - 6.6-38.7 QD2 LEU 86 - H TRP 372 far 0 90 0 - 6.7-15.5 QG1 VAL 88 - H TRP 372 far 0 77 0 - 6.8-17.6 QD2 LEU 122 - H ARG 403 far 0 73 0 - 6.8-40.6 QG1 VAL 88 - H ARG 103 far 0 87 0 - 7.6-13.8 QG1 VAL 88 - H TRP 72 far 0 77 0 - 7.7-16.7 QQG VAL 104 - H ARG 403 far 0 81 0 - 7.8-17.9 QQG VAL 104 - H ILE 400 far 0 85 0 - 7.8-20.2 QG1 VAL 88 - H ILE 100 far 0 90 0 - 8.1-14.0 HB3 LEU 96 - H ARG 403 far 0 57 0 - 8.4-64.5 QQG VAL 104 - H TRP 72 far 0 71 0 - 8.7-15.7 QQG VAL 104 - H TRP 372 far 0 71 0 - 9.2-05.9 QD2 LEU 86 - H ARG 403 far 0 99 0 - 9.8-28.4 QD2 LEU 118 - H ILE 400 far 0 73 0 - 9.8-34.7 QG1 VAL 77 - H ARG 403 far 0 93 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.6-4.3 3490=70, 1.8/237=69...(20) HG13 ILE 100 - H ILE 400 far 5 100 5 - 4.7-67.3 HG13 ILE 100 - H ARG 103 far 5 98 5 - 4.4-7.4 HG13 ILE 100 - H ARG 403 far 0 98 0 - 5.4-64.2 HG3 LYS 80 - H TRP 72 far 0 89 0 - 8.9-16.7 HG3 LYS 80 - H ARG 103 far 0 97 0 - 9.1-26.6 Violated in 16 structures by 0.37 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 96 + H ILE 100 OK 87 92 95 100 3.6-7.3 1609/4.1=69, 3513/241=61...(15) QD1 LEU 96 + H ARG 103 OK 84 89 95 100 3.9-10.4 725/486=64, 1220/495=46...(15) QD1 LEU 96 - H ILE 400 far 5 92 5 - 5.1-37.9 QD1 LEU 96 - H ARG 403 far 4 89 5 - 5.4-35.3 Violated in 2 structures by 0.16 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 28 assignments used, quality = 0.98: HB ILE 100 + H ILE 100 OK 97 100 100 97 2.2-3.1 3495=37, 3.0/233=36...(25) HG2 ARG 103 + H ARG 103 OK 44 87 55 92 2.3-4.7 1.8/3562=30, 448/3.9=30...(16) HG2 ARG 103 - H ILE 100 far 2 90 3 - 4.3-8.0 HG LEU 87 - H TRP 72 far 2 87 3 - 3.9-13.5 HG2 ARG 123 - H ILE 400 far 0 100 0 - 4.6-71.5 HB ILE 100 - H ARG 103 far 0 99 0 - 4.6-5.7 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.3-12.3 HB ILE 100 - H ILE 400 far 0 100 0 - 5.4-68.3 HG3 PRO 112 - H TRP 72 far 0 89 0 - 6.0-23.9 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.0-9.9 HG2 ARG 103 - H ILE 400 far 0 90 0 - 6.0-66.5 HB3 GLU 41 - H TRP 372 far 0 67 0 - 6.5-37.1 HG LEU 86 - H TRP 72 far 0 84 0 - 6.5-14.1 HG LEU 84 - H TRP 372 far 0 90 0 - 6.7-42.5 HG LEU 84 - H TRP 72 far 0 90 0 - 7.3-15.4 HB ILE 100 - H ARG 403 far 0 99 0 - 7.3-65.2 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.4-13.5 HB3 GLU 41 - H ILE 400 far 0 81 0 - 7.4-55.4 HB3 GLU 41 - H ARG 403 far 0 77 0 - 7.5-51.9 HG LEU 86 - H TRP 372 far 0 84 0 - 7.5-38.8 HG LEU 87 - H TRP 372 far 0 87 0 - 7.9-40.7 HB3 GLU 41 - H TRP 72 far 0 67 0 - 8.1-15.5 HB3 GLU 53 - H ILE 100 far 0 68 0 - 8.2-16.7 HG2 ARG 103 - H ARG 403 far 0 87 0 - 8.6-63.4 HB3 GLU 53 - H ARG 103 far 0 65 0 - 8.6-18.9 HG LEU 84 - H ARG 103 far 0 99 0 - 8.8-21.6 HG2 ARG 123 - H ARG 403 far 0 98 0 - 9.2-68.5 HG3 PRO 112 - H TRP 372 far 0 89 0 - 9.9-44.4 Violated in 2 structures by 0.01 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 1 out of 15 assignments used, quality = 0.99: HG12 ILE 100 + H ILE 100 OK 99 100 100 100 1.7-4.1 1.8/233=59, 3492=56...(20) QG ARG 74 - H TRP 72 poor 18 89 20 - 4.0-9.8 ?HB3 LEU 73 - H TRP 72 poor 17 41 85 48 3.3-5.1 286/193=48 QB ALA 43 - H TRP 72 poor 14 51 28 - 3.0-7.8 HB3 LEU 122 - H ARG 103 far 7 93 8 - 3.5-8.0 HB3 LEU 122 - H ILE 100 far 2 96 3 - 4.6-7.8 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.0-7.3 HG12 ILE 100 - H ARG 403 far 0 98 0 - 5.7-64.4 QG ARG 66 - H TRP 72 far 0 85 0 - 6.0-9.6 HG12 ILE 100 - H ILE 400 far 0 100 0 - 6.0-67.4 QB ALA 43 - H TRP 372 far 0 51 0 - 6.3-17.1 HB3 LEU 122 - H ILE 400 far 0 96 0 - 7.5-69.6 QB ALA 43 - H ARG 403 far 0 60 0 - 8.9-24.0 QG ARG 66 - H ARG 103 far 0 95 0 - 9.5-19.8 QG ARG 66 - H ILE 100 far 0 97 0 - 9.9-19.2 Violated in 17 structures by 0.52 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 13 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 87 98 100 89 2.9-4.1 3496=27, 737/486=24...(13) HD2 PRO 75 - H TRP 72 far 4 78 5 - 4.4-8.8 HA ILE 100 - H ILE 400 far 0 100 0 - 5.7-67.6 HB3 SER 111 - H TRP 72 far 0 67 0 - 6.6-24.5 HA ILE 100 - H ARG 403 far 0 98 0 - 7.0-64.5 HB3 SER 79 - H TRP 72 far 0 73 0 - 7.3-14.9 HA GLU 90 - H ARG 103 far 0 73 0 - 8.7-14.2 HA PHE 92 - H ILE 100 far 0 78 0 - 9.2-13.1 HA PHE 92 - H ILE 400 far 0 78 0 - 9.3-63.7 HA PHE 92 - H ARG 103 far 0 75 0 - 9.6-13.3 HB3 SER 79 - H ARG 103 far 0 83 0 - 9.8-27.4 HA GLU 90 - H ARG 403 far 0 73 0 - 9.8-61.9 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 17 assignments used, quality = 0.99: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.7-2.9 2.9=98, 3.6/486=34...(12) HA GLU 99 + H ILE 100 OK 80 87 100 92 3.3-3.6 3.6=55, 2.5/3453=36...(9) HA PRO 98 + H ILE 100 OK 50 97 70 73 3.7-4.8 3.6/224=29, 3438/4.6=19...(10) HA PRO 98 - H ARG 403 far 5 99 5 - 3.9-68.4 HA GLU 99 - H ARG 403 far 5 90 5 - 3.5-68.3 HA PRO 98 - H ILE 400 far 2 97 3 - 4.4-71.5 HA GLU 99 - H ARG 103 far 0 90 0 - 4.5-6.6 HA GLU 99 - H ILE 400 far 0 87 0 - 4.8-71.4 HA PRO 98 - H ARG 103 far 0 99 0 - 5.0-7.6 HA LEU 118 - H ARG 103 far 0 71 0 - 5.5-9.3 HA ARG 103 - H ILE 400 far 0 89 0 - 6.4-65.7 HA ARG 103 - H ILE 100 far 0 89 0 - 6.6-7.7 HA GLU 76 - H TRP 72 far 0 60 0 - 7.1-13.5 HA LEU 118 - H ILE 100 far 0 68 0 - 7.7-12.2 HA ARG 103 - H ARG 403 far 0 92 0 - 9.2-62.6 HA LEU 86 - H TRP 72 far 0 68 0 - 9.2-14.2 HA LEU 86 - H TRP 372 far 0 68 0 - 9.8-42.2 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 5 out of 12 assignments used, quality = 1.00: QD ARG 103 + H ARG 103 OK 98 99 100 98 2.2-4.3 445/2.9=45, 2.5/3562=35...(19) HA LEU 73 + H TRP 72 OK 69 95 88 83 4.2-5.6 3.0/315=42, 3.5/291=32...(9) HD3 PRO 97 + H ILE 100 OK 65 99 70 94 3.8-5.9 3378/4.1=30, 2.3/3418=30...(13) QD ARG 103 + H ILE 100 OK 33 97 38 90 4.1-6.8 3551/3.0=31, ~3548=21...(17) HD2 ARG 70 + H TRP 72 OK 27 90 48 62 3.5-6.4 274/193=30, 2606/291=20...(7) HD3 PRO 97 - H ILE 400 far 5 99 5 - 4.4-68.7 QD ARG 103 - H ILE 400 far 0 97 0 - 6.1-48.2 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.3-9.4 QD ARG 46 - H TRP 72 far 0 82 0 - 7.1-11.8 QD ARG 103 - H ARG 403 far 0 99 0 - 7.5-45.4 HD3 PRO 97 - H ARG 403 far 0 100 0 - 7.6-65.6 QD ARG 124 - H ARG 103 far 0 89 0 - 9.7-16.4 Violated in 8 structures by 0.06 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 26 assignments used, quality = 0.00: HB3 GLN 101 - H ILE 100 poor 19 99 30 64 3.6-5.8 3531/4.6=18, 3.0/244=14...(10) QB ARG 70 - H TRP 72 far 11 60 18 - 4.1-5.5 HB3 GLN 101 - H ARG 103 far 2 100 3 - 4.3-5.6 HB VAL 104 - H ARG 103 far 0 95 0 - 4.3-6.6 HB3 GLN 101 - H ARG 403 far 0 100 0 - 4.9-65.0 HB2 LEU 93 - H ARG 103 far 0 78 0 - 4.9-10.0 HG LEU 122 - H ILE 100 far 0 83 0 - 5.5-9.6 HB3 GLN 101 - H ILE 400 far 0 99 0 - 5.6-68.2 HG LEU 122 - H ARG 103 far 0 87 0 - 5.7-10.0 HB VAL 104 - H ILE 100 far 0 92 0 - 5.7-9.9 HG LEU 122 - H ILE 400 far 0 83 0 - 5.7-70.1 QB ARG 123 - H ILE 100 far 0 77 0 - 5.8-11.8 QB ARG 123 - H ILE 400 far 0 77 0 - 5.9-53.7 HG LEU 118 - H ARG 103 far 0 87 0 - 6.1-10.0 QB ARG 46 - H TRP 72 far 0 55 0 - 6.3-11.0 HB2 LEU 93 - H ILE 100 far 0 75 0 - 6.4-10.3 HG LEU 118 - H ILE 100 far 0 83 0 - 7.4-13.5 HB3 GLU 81 - H ARG 103 far 0 95 0 - 8.4-24.3 HB2 LEU 65 - H TRP 72 far 0 93 0 - 8.9-11.5 HB3 GLU 81 - H TRP 72 far 0 87 0 - 8.9-16.9 QB ARG 123 - H ARG 103 far 0 81 0 - 8.9-12.6 HB3 GLU 125 - H ILE 100 far 0 85 0 - 8.9-15.6 HB3 GLU 125 - H ARG 103 far 0 89 0 - 9.2-15.6 HG LEU 122 - H ARG 403 far 0 87 0 - 9.3-67.0 HB2 GLU 53 - H ILE 100 far 0 77 0 - 9.5-16.5 HB2 LEU 93 - H ARG 403 far 0 78 0 - 9.7-62.1 Violated in 20 structures by 0.82 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 10 assignments used, quality = 0.93: QB ALA 102 + H ARG 103 OK 93 100 100 93 2.5-3.1 1794=68, 1795/4.5=26...(12) QB ALA 102 - H ILE 100 far 12 98 13 - 4.3-5.4 QB ALA 102 - H ARG 403 far 5 100 5 - 3.8-38.2 QB ALA 102 - H ILE 400 far 5 98 5 - 2.7-40.9 HB3 LEU 118 - H ARG 103 far 2 76 3 - 4.4-8.1 QB ALA 42 - H TRP 72 far 0 95 0 - 6.8-12.8 HB3 LEU 118 - H ILE 100 far 0 73 0 - 6.8-11.1 QB ALA 42 - H TRP 372 far 0 95 0 - 8.4-13.7 QB ALA 42 - H ILE 400 far 0 99 0 - 9.9-27.6 Violated in 6 structures by 0.01 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 15 assignments used, quality = 0.92: QG GLU 99 + H ILE 100 OK 92 93 100 98 1.9-4.5 2.1/3453=62, 3450=54...(10) QG GLU 99 - H ILE 400 poor 19 93 20 - 3.3-52.9 HG2 GLN 101 - H ILE 100 far 12 78 15 - 4.5-6.9 QG GLU 99 - H ARG 403 far 5 90 5 - 4.7-50.2 HG2 GLN 101 - H ARG 103 far 4 75 5 - 4.5-6.7 QG GLU 99 - H ARG 103 far 2 90 3 - 5.1-6.8 HB2 LEU 87 - H TRP 72 far 1 58 3 - 5.0-13.7 HG2 GLN 101 - H ILE 400 far 0 78 0 - 6.2-66.8 HB2 LEU 87 - H TRP 372 far 0 58 0 - 7.1-38.9 HG2 GLN 101 - H ARG 403 far 0 75 0 - 7.4-63.7 HB VAL 88 - H TRP 72 far 0 49 0 - 7.5-18.0 HB VAL 88 - H TRP 372 far 0 49 0 - 8.0-43.1 HB VAL 88 - H ARG 103 far 0 57 0 - 8.4-15.8 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.4-10.4 HB VAL 88 - H ILE 100 far 0 60 0 - 9.5-17.3 Violated in 2 structures by 0.07 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 101 + H ARG 103 OK 95 97 100 99 3.3-4.5 738/486=51, 5.0/242=38...(16) HA GLN 101 + H ILE 100 OK 93 94 100 99 4.4-5.2 3.0/241=75, 2.9/231=39...(14) HA GLN 101 - H ARG 403 far 0 97 0 - 7.2-62.5 HA GLN 101 - H ILE 400 far 0 94 0 - 7.7-65.6 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.0-11.9 Violated in 10 structures by 0.11 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 3 out of 28 assignments used, quality = 0.97: HD2 PRO 97 + H ILE 100 OK 81 97 85 98 3.6-6.8 2.3/3418=43, 3375/237=43...(12) HD3 PRO 98 + H ILE 100 OK 62 94 78 85 4.1-5.8 4.2/3416=33, 3445/224=30...(10) HA VAL 104 + H ARG 103 OK 61 65 95 98 5.0-5.6 3.0/486=74, 3.6/495=44...(11) HD2 PRO 97 - H ILE 400 far 10 97 10 - 4.9-70.0 HD2 PRO 40 - H TRP 372 far 4 72 5 - 4.9-40.4 HD3 PRO 98 - H ILE 400 far 2 94 3 - 5.0-73.8 HD3 PRO 112 - H TRP 72 far 0 78 0 - 5.6-21.7 HA ARG 66 - H TRP 72 far 0 65 0 - 5.9-8.9 HD2 PRO 97 - H ARG 103 far 0 99 0 - 6.5-10.2 QA GLY 128 - H ARG 103 far 0 93 0 - 6.5-21.2 HD2 PRO 97 - H ARG 403 far 0 99 0 - 6.9-66.9 HD3 PRO 98 - H ARG 403 far 0 97 0 - 7.0-70.7 HD2 PRO 40 - H ILE 400 far 0 77 0 - 7.0-50.1 HA GLU 81 - H TRP 72 far 0 91 0 - 7.2-15.6 HA VAL 104 - H ILE 100 far 0 62 0 - 7.2-10.0 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.6-15.0 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.0-9.5 HA2 GLY 110 - H TRP 72 far 0 94 0 - 8.0-25.3 HD2 PRO 40 - H ARG 403 far 0 81 0 - 8.0-46.7 QA GLY 128 - H ILE 100 far 0 90 0 - 8.2-20.0 HD3 PRO 112 - H TRP 372 far 0 78 0 - 8.3-44.4 HD3 PRO 58 - H ILE 100 far 0 96 0 - 8.3-13.6 HA GLU 81 - H ARG 103 far 0 98 0 - 8.7-24.9 HD3 PRO 58 - H ILE 400 far 0 96 0 - 8.8-65.6 HA GLU 81 - H TRP 372 far 0 91 0 - 8.8-42.3 HA GLU 54 - H ILE 100 far 0 97 0 - 9.2-13.7 HA ARG 48 - H TRP 72 far 0 90 0 - 9.7-13.2 HD3 PRO 112 - H ARG 103 far 0 87 0 - 9.8-15.2 Violated in 6 structures by 0.07 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.84: HB2 PRO 97 + H ILE 100 OK 76 77 100 99 2.7-4.7 2.3/3418=46, 3416=45...(14) HB2 CYS 69 + H TRP 72 OK 34 95 58 62 3.7-6.0 3.0/247=55, 4.6/226=8 HD3 ARG 44 - H TRP 72 far 9 94 10 - 3.3-10.1 HB2 PRO 97 - H ILE 400 far 8 77 10 - 2.4-72.1 HG2 MET 83 - H TRP 72 far 0 92 0 - 5.7-10.6 HB2 PRO 97 - H ARG 403 far 0 81 0 - 6.1-69.0 HD3 ARG 44 - H TRP 372 far 0 94 0 - 6.2-38.6 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.2-9.0 Violated in 2 structures by 0.02 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 3.1-4.4 2553/228=45, 2638/229=35...(9) HD2 ARG 66 - H TRP 72 far 0 76 0 - 7.3-12.7 HB2 PHE 92 - H ARG 103 far 0 90 0 - 8.8-12.7 HB2 PHE 92 - H ILE 100 far 0 85 0 - 9.0-12.9 HA CYS 69 - H TRP 372 far 0 100 0 - 9.8-42.7 Violated in 6 structures by 0.05 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 2 out of 9 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HH2 TRP 72 + HE1 TRP 72 OK 57 63 100 90 5.0-5.0 5.0=55, 207/262=23...(15) H TRP 72 - HE1 TRP 72 far 13 73 18 - 4.4-6.8 QE PHE 47 - HE1 TRP 72 far 12 100 13 - 3.0-9.5 HH2 TRP 72 - HE1 TRP 372 far 5 63 8 - 3.9-41.6 QE PHE 47 - HE1 TRP 372 far 2 100 3 - 4.8-27.1 HZ2 TRP 72 - HE1 TRP 372 far 0 100 0 - 6.0-41.2 H TRP 72 - HE1 TRP 372 far 0 73 0 - 8.6-39.7 H GLU 67 - HE1 TRP 72 far 0 87 0 - 8.6-14.4 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 6 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 2 100 3 - 5.0-10.8 H LEU 86 - HE1 TRP 72 far 2 95 3 - 5.1-10.7 HZ PHE 47 - HE1 TRP 372 far 0 100 0 - 7.0-43.2 H LEU 86 - HE1 TRP 372 far 0 95 0 - 7.2-43.8 HD1 TRP 72 - HE1 TRP 372 far 0 100 0 - 7.7-36.5 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 4 assignments used, quality = 0.38: HA LEU 87 + HE1 TRP 72 OK 38 85 45 98 4.1-9.3 3.0/252=77, 121/2.8=77...(5) HA LEU 87 - HE1 TRP 372 far 6 85 8 - 5.0-42.9 HA CYS 49 - HE1 TRP 372 far 0 92 0 - 9.6-47.2 HA CYS 49 - HE1 TRP 72 far 0 92 0 - 9.8-19.6 Violated in 17 structures by 1.46 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 7 assignments used, quality = 0.98: HB3 TRP 72 + HE1 TRP 72 OK 92 93 100 99 4.8-5.3 5.3=71, 220/2.6=55...(10) QB PRO 40 + HE1 TRP 72 OK 63 95 68 99 2.2-10.6 1567/2.6=68, ~221=59...(10) HA ARG 44 + HE1 TRP 72 OK 38 90 43 99 2.4-13.3 3.0/256=51, 4.0/263=46...(14) HD3 ARG 78 - HE1 TRP 72 poor 19 76 25 - 3.6-20.3 HA ARG 44 - HE1 TRP 372 far 9 90 10 - 2.5-41.9 QB PRO 40 - HE1 TRP 372 far 7 95 8 - 5.7-21.3 HB3 TRP 72 - HE1 TRP 372 far 0 93 0 - 6.5-37.8 Violated in 4 structures by 0.04 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 1 out of 9 assignments used, quality = 0.28: HB2 LEU 87 + HE1 TRP 72 OK 28 57 50 96 4.2-9.8 3.0/250=57, 3052/259=43...(12) HB2 LEU 87 - HE1 TRP 372 far 4 57 8 - 4.1-41.4 HG3 GLU 76 - HE1 TRP 72 far 2 95 3 - 5.9-17.6 HG2 GLU 41 - HE1 TRP 72 far 2 85 3 - 6.2-16.0 HG2 GLU 41 - HE1 TRP 372 far 0 85 0 - 8.0-37.6 HG3 GLU 114 - HE1 TRP 72 far 0 65 0 - 8.1-22.1 HB VAL 88 - HE1 TRP 372 far 0 68 0 - 8.2-46.4 HB VAL 88 - HE1 TRP 72 far 0 68 0 - 8.6-12.9 QB GLN 107 - HE1 TRP 72 far 0 100 0 - 8.7-22.0 Violated in 13 structures by 1.66 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 3 out of 7 assignments used, quality = 0.82: HD3 ARG 44 + HE1 TRP 72 OK 68 78 88 100 2.2-12.0 ~185=55, 3.0/263=54...(14) HG2 MET 83 + HE1 TRP 72 OK 27 98 48 58 2.1-8.6 2949/262=39, 3.4/264=16...(4) HB2 CYS 69 + HE1 TRP 72 OK 24 92 30 87 2.4-9.4 ~188=58, ~2537=41...(10) HD3 ARG 44 - HE1 TRP 372 far 8 78 10 - 1.6-42.8 HG2 MET 83 - HE1 TRP 372 far 2 98 3 - 6.2-37.7 HB2 CYS 69 - HE1 TRP 372 far 0 92 0 - 7.4-40.3 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 7.8-17.3 Violated in 3 structures by 0.17 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 8 assignments used, quality = 0.70: HB3 LEU 86 + HE1 TRP 72 OK 70 99 70 100 2.8-11.4 191/2.8=86, 3.2/260=72...(17) HB3 LEU 86 - HE1 TRP 372 far 5 99 5 - 4.5-43.4 HB3 LEU 89 - HE1 TRP 372 far 5 97 5 - 6.2-47.5 HB3 LEU 93 - HE1 TRP 372 far 0 71 0 - 6.5-50.5 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 7.0-14.5 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 8.0-14.2 Violated in 11 structures by 0.92 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 12 assignments used, quality = 0.50: HB2 ARG 44 + HE1 TRP 72 OK 50 89 58 98 2.0-13.5 3.0/263=64, 4.0/1836=53...(10) HB3 LEU 68 - HE1 TRP 72 far 15 100 15 - 4.3-13.0 HB2 ARG 44 - HE1 TRP 372 far 13 89 15 - 1.8-42.9 QG ARG 108 - HE1 TRP 72 far 7 98 8 - 4.0-17.9 ?HB3 LEU 73 - HE1 TRP 72 lone 6 60 73 14 3.7-7.0 1645/264=10, 2946/253=4 HB3 ARG 78 - HE1 TRP 72 far 5 98 5 - 6.1-18.2 QG ARG 108 - HE1 TRP 372 far 5 98 5 - 6.3-26.4 HB3 LYS 80 - HE1 TRP 72 far 4 81 5 - 5.1-13.3 HB3 LEU 68 - HE1 TRP 372 far 0 100 0 - 7.0-39.1 HB3 LYS 80 - HE1 TRP 372 far 0 81 0 - 8.1-43.3 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 8.6-12.5 Violated in 16 structures by 1.61 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 12 assignments used, quality = 0.75: QB ALA 43 + HE1 TRP 72 OK 75 99 75 100 3.9-9.5 223/2.6=98, 2633/5.3=54...(10) QG ARG 48 - HE1 TRP 372 far 10 100 10 - 5.2-31.5 QB ALA 43 - HE1 TRP 372 far 10 99 10 - 3.2-14.4 QG ARG 74 - HE1 TRP 72 far 8 60 13 - 4.3-10.7 HG2 LYS 80 - HE1 TRP 72 far 5 99 5 - 4.9-14.8 QG ARG 66 - HE1 TRP 72 far 2 73 3 - 5.7-13.1 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 6.7-14.8 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.6-18.9 HG LEU 45 - HE1 TRP 372 far 0 100 0 - 8.1-41.9 QB ALA 95 - HE1 TRP 72 far 0 100 0 - 8.6-17.8 Violated in 10 structures by 1.05 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 2 out of 12 assignments used, quality = 0.95: QD2 LEU 86 + HE1 TRP 72 OK 92 100 93 100 1.7-7.9 2.1/260=72, 193/2.8=71...(16) ?HB3 LEU 73 + HE1 TRP 72 OK 38 100 40 95 3.7-7.0 224/2.6=93, 8187/262=26 QG2 VAL 77 - HE1 TRP 72 far 12 99 13 - 4.0-15.4 QD2 LEU 86 - HE1 TRP 372 far 7 100 8 - 4.1-18.0 QG1 VAL 77 - HE1 TRP 72 far 5 98 5 - 3.1-15.0 QQG VAL 104 - HE1 TRP 372 far 4 78 5 - 5.5-08.2 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 7.0-12.7 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 7.2-20.3 QQG VAL 104 - HE1 TRP 72 far 0 78 0 - 8.7-15.0 QG1 VAL 77 - HE1 TRP 372 far 0 98 0 - 8.8-19.3 QG2 VAL 77 - HE1 TRP 372 far 0 99 0 - 9.9-17.4 Violated in 7 structures by 0.11 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.85: QD1 LEU 86 + HE1 TRP 72 OK 85 92 93 100 1.8-7.3 225/2.6=79, 194/2.8=72...(18) QD1 LEU 86 - HE1 TRP 372 far 7 92 8 - 1.8-17.5 Violated in 5 structures by 0.22 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + HE1 TRP 72 OK 96 98 98 100 2.2-6.2 2.1/262=70, ~227=53...(22) HB3 ARG 44 + HE1 TRP 72 OK 64 100 65 99 1.9-13.0 1.8/256=62, 3.0/263=55...(15) ?HB3 LEU 73 - HE1 TRP 72 poor 19 41 48 - 3.7-7.0 HB3 ARG 44 - HE1 TRP 372 far 15 100 15 - 1.6-43.8 QD1 LEU 73 - HE1 TRP 372 far 0 98 0 - 6.5-15.3 QD2 LEU 62 - HE1 TRP 372 far 0 100 0 - 9.7-20.5 QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 9.8-14.8 Violated in 5 structures by 0.11 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 1.9-5.6 1791=95, 198/2.8=86...(22) QD2 LEU 73 - HE1 TRP 372 far 0 100 0 - 6.6-16.3 Violated in 2 structures by 0.05 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.87: HG3 ARG 44 + HE1 TRP 72 OK 87 100 88 100 2.3-14.5 199/2.8=88, 3.0/1836=67...(16) HG3 ARG 44 - HE1 TRP 372 far 15 100 15 - 2.0-41.5 Violated in 3 structures by 0.69 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 4 out of 18 assignments used, quality = 0.98: HG LEU 86 + HE1 TRP 72 OK 79 90 88 100 2.8-10.4 2.1/260=83, 3.0/255=65...(18) QE MET 83 + HE1 TRP 72 OK 66 90 88 83 1.7-6.8 2937/262=52, 1635/261=30...(8) HG LEU 87 + HE1 TRP 72 OK 50 85 60 99 1.6-10.8 3.0/252=69, ~192=58...(11) HB2 LEU 86 + HE1 TRP 72 OK 48 71 68 100 2.9-11.8 1.8/255=78, 3.2/260=71...(18) HB3 ARG 74 - HE1 TRP 72 far 12 99 13 - 4.4-11.1 HB3 GLU 41 - HE1 TRP 72 far 10 99 10 - 4.8-15.1 HB3 GLU 41 - HE1 TRP 372 far 10 99 10 - 5.7-40.6 QB ARG 48 - HE1 TRP 372 far 10 99 10 - 4.2-29.4 HG LEU 87 - HE1 TRP 372 far 6 85 8 - 4.8-41.8 HG2 ARG 78 - HE1 TRP 72 far 6 81 8 - 5.2-18.7 HB2 LEU 86 - HE1 TRP 372 far 5 71 8 - 3.8-43.8 HG LEU 86 - HE1 TRP 372 far 5 90 5 - 4.0-42.6 QB ARG 48 - HE1 TRP 72 far 2 99 3 - 5.4-13.5 HB2 ARG 108 - HE1 TRP 72 far 2 68 3 - 6.2-20.0 HG LEU 84 - HE1 TRP 372 far 2 60 3 - 5.3-41.6 QE MET 83 - HE1 TRP 372 far 0 90 0 - 7.3-15.4 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 7.6-12.1 HB2 ARG 108 - HE1 TRP 372 far 0 68 0 - 8.5-42.6 Violated in 1 structures by 0.02 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 2.1-3.6 3.5=100 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 6.0-13.8 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.2-12.3 QB PRO 40 - HE22 GLN 371 far 0 76 0 - 8.7-26.6 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.1-13.5 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 2.1-3.6 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 6.3-14.0 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.1-11.3 QB PRO 40 - HE21 GLN 371 far 0 76 0 - 8.0-25.8 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.6-4.0 3.5=100 Violated in 4 structures by 0.02 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.7-4.6 270/1.7=81, 1.8/2471=64...(8) HB2 PRO 38 - HE22 GLN 71 far 5 96 5 - 4.3-20.4 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.1-11.6 HG2 PRO 40 - HE22 GLN 371 far 0 96 0 - 7.6-41.9 HG2 PRO 40 - HE22 GLN 71 far 0 96 0 - 8.3-17.5 Violated in 11 structures by 0.29 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.6-3.8 3.5=100 HG2 GLU 81 - HE21 GLN 371 far 0 95 0 - 8.5-41.8 Violated in 3 structures by 0.01 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLU 67 + HE21 GLN 71 OK 97 100 98 100 2.3-5.1 2469=70, 268/1.7=69...(8) HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 5.9-20.8 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 6.9-11.9 HG2 PRO 40 - HE21 GLN 371 far 0 96 0 - 7.1-41.0 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 8.8-17.9 Violated in 10 structures by 0.23 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.7-2.4 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 0 76 0 - 5.5-12.4 HA ARG 44 - H GLN 71 far 0 83 0 - 6.2-9.9 QB PRO 40 - H GLN 371 far 0 76 0 - 6.5-25.5 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 5 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.0-3.5 2628=79, 1.8/271=79...(7) HG2 GLU 113 - H GLN 71 far 0 60 0 - 6.5-28.9 HG2 GLU 81 - H GLN 371 far 0 85 0 - 7.0-42.0 QG GLN 107 - H GLN 71 far 0 100 0 - 9.5-22.4 QG GLN 107 - H GLN 371 far 0 100 0 - 9.5-33.2 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.96: HD3 ARG 70 + H GLN 71 OK 96 97 100 100 2.6-5.2 3.3/276=78, 1.8/274=78...(13) HD2 ARG 44 - H GLN 71 far 3 57 5 - 5.0-12.5 HD3 PRO 75 - H GLN 71 far 0 71 0 - 6.1-10.6 HD3 ARG 108 - H GLN 371 far 0 99 0 - 8.1-49.3 HD3 ARG 108 - H GLN 71 far 0 99 0 - 8.3-24.3 HD2 ARG 44 - H GLN 371 far 0 57 0 - 9.6-40.1 Violated in 12 structures by 0.20 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.81: HD2 ARG 70 + H GLN 71 OK 81 81 100 100 2.1-5.5 3.3/276=78, 1.8/273=78...(14) HB2 PHE 47 - H GLN 71 far 4 73 5 - 4.7-9.6 HA LEU 73 - H GLN 71 far 0 93 0 - 6.5-7.9 QD ARG 46 - H GLN 71 far 0 100 0 - 6.6-11.1 HD2 ARG 108 - H GLN 371 far 0 78 0 - 7.2-50.0 HD2 ARG 108 - H GLN 71 far 0 78 0 - 7.9-23.6 Violated in 13 structures by 0.37 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 10 assignments used, quality = 0.95: QB GLN 71 + H GLN 71 OK 95 97 100 98 2.3-2.9 3.4=74, 2.5/271=50...(12) QB GLU 67 - H GLN 71 far 0 98 0 - 5.4-7.0 HG3 PRO 40 - H GLN 371 far 0 83 0 - 5.7-39.0 HG3 MET 83 - H GLN 71 far 0 85 0 - 7.1-12.1 HG3 PRO 40 - H GLN 71 far 0 83 0 - 7.7-15.2 QG GLU 90 - H GLN 71 far 0 98 0 - 8.9-14.8 QB GLU 114 - H GLN 71 far 0 89 0 - 8.9-25.0 QG GLU 90 - H GLN 371 far 0 98 0 - 9.5-28.7 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.5-12.6 QB GLU 85 - H GLN 371 far 0 99 0 - 10.0-26.7 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 6 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 96 2.0-3.3 4.0=60, 2.5/285=46...(11) QG PRO 75 - H GLN 71 far 4 89 5 - 4.7-11.3 QB GLU 76 - H GLN 71 far 0 95 0 - 6.4-14.0 HB2 GLU 113 - H GLN 71 far 0 95 0 - 6.6-28.6 HB2 GLU 81 - H GLN 71 far 0 97 0 - 8.9-18.2 HB2 GLU 81 - H GLN 371 far 0 97 0 - 9.4-44.0 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.79: ?HB3 LEU 73 + H GLN 71 OK 71 96 90 83 4.6-7.2 2573/4.0=41, 2567/273=34...(6) QD1 LEU 84 + H GLN 71 OK 27 93 30 96 4.3-14.6 2996/3.5=75, 2573/4.0=29...(8) QD1 LEU 87 - H GLN 71 poor 8 93 30 29 3.8-11.4 990/4.6=13, 1933/278=12...(4) QD1 LEU 87 - H GLN 371 far 0 93 0 - 6.3-17.5 QD1 LEU 84 - H GLN 371 far 0 93 0 - 6.6-19.6 QD1 LEU 65 - H GLN 71 far 0 100 0 - 7.8-9.8 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.3-13.1 Violated in 17 structures by 0.28 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.90: ?HB3 LEU 73 + H GLN 71 OK 80 100 85 94 4.6-7.2 1904/3.5=69, 753/222=34...(8) QD2 LEU 68 + H GLN 71 OK 52 100 55 95 4.6-6.8 196/2516=62, 2507/271=61...(6) QD2 LEU 87 - H GLN 71 poor 6 60 35 28 3.5-13.7 8227/225=18, 2.1/277=5...(4) QD2 LEU 87 - H GLN 371 far 0 60 0 - 7.4-16.3 HG LEU 65 - H GLN 71 far 0 99 0 - 7.8-11.7 Violated in 18 structures by 0.37 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 6 assignments used, quality = 0.99: QB GLN 71 + HE21 GLN 71 OK 97 97 100 99 2.7-4.4 4.0=99 QB GLU 67 + HE21 GLN 71 OK 82 98 85 99 3.3-6.3 2.5/270=69, 2.5/2473=64...(7) HG3 PRO 40 - HE21 GLN 371 far 0 83 0 - 6.9-39.4 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.1-12.1 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 9.4-17.4 HG3 MET 83 - HE21 GLN 71 far 0 85 0 - 9.6-16.3 Violated in 1 structures by 0.01 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.99: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.1-4.5 4.0=100 QB GLU 67 + HE22 GLN 71 OK 73 98 75 99 3.1-6.1 2.5/268=68, 2.5/2471=59...(8) HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.0-11.5 HG3 PRO 40 - HE22 GLN 371 far 0 83 0 - 7.5-40.2 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 8.9-17.2 HG3 MET 83 - HE22 GLN 71 far 0 85 0 - 9.5-17.0 Violated in 3 structures by 0.03 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 68 + HE22 GLN 71 OK 97 100 100 98 2.2-5.7 282/1.7=71, 2507/3.5=64...(6) QD2 LEU 87 - HE22 GLN 71 far 3 60 5 - 5.9-16.0 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 8.8-12.9 QD2 LEU 87 - HE22 GLN 371 far 0 60 0 - 9.6-17.4 Violated in 3 structures by 0.15 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 2.2-5.3 281/1.7=88, 2507/3.5=71...(7) QD2 LEU 87 - HE21 GLN 71 far 5 60 8 - 5.0-15.4 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.0-11.8 QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 9.3-16.7 Violated in 2 structures by 0.03 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 1 out of 10 assignments used, quality = 0.85: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 2.0-5.7 2.1/1341=81, 1928/315=71...(14) ?HB3 LEU 73 - H TRP 72 poor 18 42 100 43 3.3-5.1 1777/1341=18, 755/315=10...(6) HB3 ARG 44 - H TRP 72 far 7 100 8 - 5.8-10.5 HB3 ARG 44 - H TRP 372 far 0 100 0 - 6.9-39.5 QD2 LEU 62 - H ARG 103 far 0 85 0 - 7.1-12.7 QD2 LEU 62 - H ILE 100 far 0 80 0 - 7.8-11.8 QD2 LEU 62 - H ARG 403 far 0 85 0 - 7.9-31.1 QD1 LEU 73 - H TRP 372 far 0 85 0 - 8.6-19.2 QD2 LEU 62 - H ILE 400 far 0 80 0 - 9.4-33.7 QD2 LEU 62 - H TRP 72 far 0 93 0 - 9.4-13.7 Violated in 2 structures by 0.06 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 96 + H ILE 100 OK 90 98 93 100 1.7-7.6 3465/4.1=76, 3472/4.4=68...(19) QD2 LEU 96 + H ARG 103 OK 71 100 75 94 4.4-10.3 2.1/234=39, 3465/1674=33...(10) QD2 LEU 96 - H ARG 403 far 5 100 5 - 5.8-37.7 QD2 LEU 96 - H ILE 400 far 5 98 5 - 5.2-40.4 Violated in 3 structures by 0.25 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 11 assignments used, quality = 0.91: HG2 ARG 70 + H GLN 71 OK 91 95 98 99 2.3-5.0 2.5/276=79, 1193/3.5=54...(10) ?HB3 LEU 73 - H GLN 71 poor 19 28 68 - 4.6-7.2 QE MET 83 - H GLN 71 far 11 90 13 - 3.7-8.3 QB LEU 84 - H GLN 71 far 0 100 0 - 5.8-14.9 HB2 ARG 108 - H GLN 371 far 0 99 0 - 5.9-49.6 QD LYS 80 - H GLN 71 far 0 90 0 - 7.6-16.0 QB LEU 84 - H GLN 371 far 0 100 0 - 8.0-25.7 HB2 LEU 86 - H GLN 71 far 0 99 0 - 8.1-15.0 QD LYS 80 - H GLN 371 far 0 90 0 - 8.4-24.3 QB ARG 48 - H GLN 71 far 0 71 0 - 9.4-12.8 HB2 LEU 86 - H GLN 371 far 0 99 0 - 9.8-39.8 Violated in 10 structures by 0.23 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 74 - H GLN 71 far 16 93 18 - 4.6-12.1 QG ARG 66 - H GLN 71 far 13 85 15 - 4.3-8.5 ?HB3 LEU 73 - H GLN 71 poor 10 52 73 27 4.6-7.2 2083/4.0=13, 237/193=13 QB ALA 63 - H GLN 71 far 0 76 0 - 8.8-11.2 Violated in 20 structures by 0.76 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 - H GLY 128 far 0 85 0 - 8.1-21.5 Violated in 20 structures by 11.41 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 2.1-4.4 290=100, 4.6/753=33...(14) H ARG 48 - H LEU 373 far 0 76 0 - 7.9-40.4 H ARG 48 - H LEU 73 far 0 76 0 - 8.5-14.7 Violated in 15 structures by 0.33 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.1-4.4 289=98, 753/4.6=32...(14) H ARG 70 - H ARG 74 far 6 60 10 - 4.4-9.8 H ARG 108 - H ARG 374 far 0 68 0 - 5.1-47.2 H ARG 108 - H ARG 74 far 0 68 0 - 5.6-22.3 H GLU 41 - H ARG 374 far 0 63 0 - 7.8-36.9 H GLU 41 - H ARG 74 far 0 63 0 - 10.0-20.0 Violated in 15 structures by 0.35 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.70: H TRP 72 + H ARG 74 OK 70 100 80 88 3.6-7.7 315/290=58, 1341/4.9=37...(7) HZ2 TRP 72 - H ARG 74 far 12 93 13 - 5.0-9.0 QE PHE 47 - H ARG 74 far 0 87 0 - 7.3-9.9 QE PHE 47 - H ARG 374 far 0 87 0 - 7.3-26.3 HZ2 TRP 72 - H ARG 374 far 0 93 0 - 9.8-39.4 Violated in 18 structures by 1.23 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.87: H GLU 76 + H ARG 74 OK 87 100 88 100 4.6-7.1 305=77, 310/313=64...(11) Violated in 18 structures by 0.47 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.8-3.1 295=100, 1738/1737=34...(11) H LEU 84 - H VAL 77 far 0 68 0 - 5.4-11.5 H ARG 108 - H VAL 77 far 0 100 0 - 5.7-28.0 H ARG 108 - H VAL 377 far 0 100 0 - 5.8-48.4 H LEU 84 - H VAL 377 far 0 68 0 - 6.7-41.3 Violated in 1 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 2.0-2.8 307=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 = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 98 1.8-3.1 293=86, 1737/1738=34...(11) Violated in 2 structures by 0.01 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 3.4-4.7 294/295=74, 306=66...(10) Violated in 15 structures by 0.17 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 1.5-4.0 4.6=100 H LEU 89 - H ARG 378 far 0 73 0 - 8.4-44.2 H LEU 89 - H ARG 78 far 0 73 0 - 8.9-18.4 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.89: HA GLU 76 + H ARG 78 OK 89 95 95 99 3.0-6.4 3.5/295=83, 3.0/296=75...(4) HA LEU 86 - H ARG 378 far 0 97 0 - 7.8-43.1 HA LEU 86 - H ARG 78 far 0 97 0 - 8.3-16.2 Violated in 6 structures by 0.20 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 2 out of 7 assignments used, quality = 0.81: HB3 SER 79 + H ARG 78 OK 61 100 85 72 3.3-6.7 326/4.6=64, 1735/1738=12...(4) HD2 PRO 75 + H ARG 78 OK 51 100 53 98 2.6-8.4 310/296=61, 4.8/2672=58...(6) HB3 SER 111 - H ARG 78 far 0 100 0 - 7.2-28.3 HA GLN 105 - H ARG 378 far 0 81 0 - 7.3-43.6 HA GLN 105 - H ARG 78 far 0 81 0 - 9.1-29.1 HA GLN 71 - H ARG 78 far 0 90 0 - 9.9-18.2 HA GLN 91 - H ARG 378 far 0 71 0 - 10.0-45.9 Violated in 15 structures by 0.35 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 2.9-3.6 3.5=100 HA LEU 86 - H VAL 77 far 0 100 0 - 8.9-16.7 HA3 GLY 39 - H VAL 77 far 0 73 0 - 9.5-28.5 HA LEU 86 - H VAL 377 far 0 100 0 - 9.6-42.4 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 6 assignments used, quality = 0.82: HD2 PRO 75 + H VAL 77 OK 82 100 85 97 3.8-7.1 310/294=74, 1735/1737=51...(6) HB3 SER 79 - H VAL 77 poor 15 100 30 49 3.8-8.6 301/295=39, 1735/1737=15 HA GLN 105 - H VAL 377 far 4 81 5 - 6.1-43.6 HB3 SER 111 - H VAL 77 far 2 100 3 - 6.5-29.7 HA GLN 71 - H VAL 77 far 0 90 0 - 8.5-16.5 HA GLN 105 - H VAL 77 far 0 81 0 - 9.1-30.0 Violated in 10 structures by 0.54 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.90: H ARG 74 + H GLU 76 OK 90 100 90 100 4.6-7.1 292=100, 313/310=73...(11) H ARG 48 - H GLU 376 far 0 76 0 - 8.9-41.5 Violated in 7 structures by 0.23 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 2 out of 5 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.4-4.7 296=100, 295/294=81...(10) H ARG 108 + H GLU 76 OK 26 95 38 73 3.6-26.8 4.5/1009=41, 500/310=29...(4) H ARG 108 - H GLU 376 far 9 95 10 - 3.9-48.3 H LEU 84 - H GLU 76 far 4 87 5 - 4.4-12.1 H LEU 84 - H GLU 376 far 0 87 0 - 8.3-41.7 Violated in 4 structures by 0.05 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 2.0-2.8 294=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): 2 out of 7 assignments used, quality = 0.94: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.4-3.6 3.6=100 HA ARG 108 + H GLU 76 OK 28 85 38 87 3.5-27.9 3.4/1009=47, 3660/292=34...(6) HA GLN 107 - H GLU 76 poor 20 99 20 - 4.6-26.6 HA ARG 108 - H GLU 376 far 8 85 10 - 1.9-47.2 HA GLN 107 - H GLU 376 far 0 99 0 - 5.9-46.4 HB2 SER 111 - H GLU 76 far 0 71 0 - 7.7-27.7 HB2 SER 111 - H GLU 376 far 0 71 0 - 8.7-49.1 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 86 - H GLU 76 far 0 100 0 - 7.6-16.6 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 8 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.6-5.2 1.8/2705=52, 313/292=49...(15) HB3 SER 79 - H GLU 76 far 12 99 13 - 3.9-9.4 HA GLN 71 - H GLU 76 far 4 73 5 - 5.6-14.1 HA GLN 105 - H GLU 376 far 2 60 3 - 5.9-44.9 HA GLN 105 - H GLU 76 far 0 60 0 - 7.0-28.9 HB3 SER 111 - H GLU 76 far 0 98 0 - 7.2-29.0 HB3 SER 111 - H GLU 376 far 0 98 0 - 9.0-48.1 HA PRO 112 - H GLU 76 far 0 76 0 - 9.2-25.6 Violated in 5 structures by 0.10 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.91: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 2.7-5.3 1.8/310=79, 2705=46...(12) QD ARG 74 + H GLU 76 OK 48 100 58 83 2.6-8.2 3.3/1012=57, 5.2/292=37...(7) HD2 ARG 44 - H GLU 376 far 2 92 3 - 3.1-41.4 HD2 ARG 44 - H GLU 76 far 0 92 0 - 9.6-17.7 Violated in 2 structures by 0.06 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 108 - H ARG 74 far 8 85 10 - 4.3-23.4 HB2 SER 111 - H ARG 74 far 7 95 8 - 3.5-23.7 HA3 GLY 110 - H ARG 74 far 7 90 8 - 4.3-27.5 HA ARG 108 - H ARG 374 far 2 85 3 - 4.8-46.1 HB2 SER 111 - H ARG 374 far 0 95 0 - 6.8-48.0 HA3 GLY 110 - H ARG 374 far 0 90 0 - 7.3-50.7 Violated in 20 structures by 2.06 A. Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 10 assignments used, quality = 0.99: HD2 PRO 75 + H ARG 74 OK 99 100 100 100 1.5-4.7 2706=63, 1.8/2704=56...(17) HB3 SER 111 - H ARG 74 far 2 100 3 - 4.9-25.1 HA GLN 71 - H ARG 74 far 2 90 3 - 4.6-10.2 HB3 SER 79 - H ARG 74 far 0 100 0 - 5.9-11.0 HA PRO 112 - H ARG 74 far 0 92 0 - 6.4-22.0 HA GLN 105 - H ARG 374 far 0 81 0 - 7.2-44.1 HA GLN 105 - H ARG 74 far 0 81 0 - 7.6-25.0 HB3 SER 111 - H ARG 374 far 0 100 0 - 8.1-47.1 HA PRO 112 - H ARG 374 far 0 92 0 - 8.8-43.7 HA GLN 91 - H ARG 374 far 0 71 0 - 9.3-47.0 Violated in 6 structures by 0.17 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.85: HA ARG 70 + H ARG 74 OK 85 100 85 100 1.7-8.1 2610=97, 319/290=41...(13) HD3 PRO 109 - H ARG 74 far 0 90 0 - 5.9-23.7 HD3 PRO 109 - H ARG 374 far 0 90 0 - 7.6-45.8 Violated in 14 structures by 0.79 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.92: H TRP 72 + H LEU 73 OK 92 97 100 95 1.5-4.5 228/750=39, 4.6=38...(13) H TRP 72 - H LEU 373 far 0 97 0 - 8.6-45.4 Violated in 3 structures by 0.16 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.61: HD1 TRP 72 + H LEU 73 OK 61 63 100 98 1.5-5.0 3.9/750=57, 3.9/2646=49...(8) HD1 TRP 72 - H LEU 373 far 0 63 0 - 9.6-41.8 Violated in 13 structures by 0.38 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 2.4-3.5 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 6 assignments used, quality = 0.00: HA3 GLY 110 - H LEU 73 far 2 76 3 - 6.1-26.4 HB2 SER 111 - H LEU 73 lone 1 99 28 3 4.7-23.5 8317/8321=3 HA ARG 108 - H LEU 373 far 0 96 0 - 7.5-46.4 HA ARG 108 - H LEU 73 far 0 96 0 - 8.2-22.1 HB2 SER 111 - H LEU 373 far 0 99 0 - 8.8-48.2 HA GLN 107 - H LEU 373 far 0 73 0 - 9.4-45.1 Violated in 18 structures by 2.52 A. Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.81: HA ARG 70 + H LEU 73 OK 81 98 88 94 2.6-6.9 2610/290=64, 1904/753=32...(10) HD3 PRO 109 - H LEU 73 far 0 99 0 - 9.5-23.0 HD3 PRO 109 - H LEU 373 far 0 99 0 - 9.5-46.1 Violated in 4 structures by 0.40 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.73: H MET 83 + H SER 79 OK 73 97 75 99 3.6-7.6 349=82, 3.6/2933=67...(8) H MET 83 - H SER 379 far 0 97 0 - 6.5-42.0 Violated in 14 structures by 0.74 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 1.5-4.0 4.6=81, 2.9/328=81...(10) H ARG 108 - H SER 79 far 2 97 3 - 5.4-26.0 H ARG 108 - H SER 379 far 2 97 3 - 5.7-43.0 H LEU 73 - H SER 79 far 0 92 0 - 7.0-13.2 H CYS 49 - H SER 379 far 0 81 0 - 7.9-44.9 Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.79: H GLN 82 + H SER 79 OK 79 97 83 100 3.2-7.4 340=90, 2.9/2933=65...(10) H GLU 85 - H SER 79 far 0 96 0 - 5.7-11.1 H GLU 85 - H SER 379 far 0 96 0 - 6.5-44.2 H GLN 82 - H SER 379 far 0 97 0 - 7.1-43.2 Violated in 13 structures by 0.70 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 3.0-4.6 4.7=100 H LYS 80 - H SER 379 far 2 97 3 - 6.4-44.3 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 2 assignments used, quality = 0.00: H LEU 87 - H SER 379 far 0 83 0 - 9.0-43.8 H LEU 87 - H SER 79 far 0 83 0 - 9.3-13.9 Violated in 20 structures by 5.50 A. Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 107 - H SER 79 far 0 100 0 - 7.2-25.4 H PHE 50 - H SER 379 far 0 100 0 - 8.9-46.5 HE22 GLN 107 - H SER 379 far 0 100 0 - 9.4-46.3 Violated in 20 structures by 8.42 A. Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 7 assignments used, quality = 0.82: HB3 SER 79 + H SER 79 OK 82 97 100 84 2.1-3.8 4.2=59, 1.8/327=35...(6) HD2 PRO 75 - H SER 79 far 2 95 3 - 3.8-9.4 HB3 SER 111 - H SER 79 far 0 99 0 - 7.1-26.6 HA GLN 105 - H SER 79 far 0 95 0 - 7.9-28.3 HA GLN 105 - H SER 379 far 0 95 0 - 8.9-45.3 HB3 SER 79 - H SER 379 far 0 97 0 - 9.2-46.2 HA GLN 91 - H SER 379 far 0 89 0 - 9.8-48.4 Violated in 4 structures by 0.02 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 9 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 90 100 100 91 2.3-3.7 1.8/326=70, 4.2=56...(5) HA VAL 77 - H SER 79 poor 20 89 23 - 3.6-7.0 HA SER 79 - H SER 379 far 0 100 0 - 8.1-46.2 HB2 SER 79 - H SER 379 far 0 100 0 - 8.2-45.2 HA PRO 109 - H SER 379 far 0 83 0 - 8.2-45.5 HA PRO 109 - H SER 79 far 0 83 0 - 8.3-29.8 HA GLU 41 - H SER 379 far 0 73 0 - 9.8-39.9 HA GLU 41 - H SER 79 far 0 73 0 - 9.9-23.5 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 2 assignments used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 96 2.7-3.5 3.6=75, 3.0/1035=45...(7) HA ARG 78 - H SER 379 far 0 68 0 - 9.5-45.5 Violated in 15 structures by 0.11 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.3-3.2 4.4=100 H GLU 81 - H LYS 380 far 0 100 0 - 6.6-47.9 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 9 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 90 100 100 91 2.3-3.7 1.8/326=70, 4.2=56...(5) HA VAL 77 - H SER 79 poor 20 89 23 - 3.6-7.0 HA SER 79 - H SER 379 far 0 100 0 - 8.1-46.2 HB2 SER 79 - H SER 379 far 0 100 0 - 8.2-45.2 HA PRO 109 - H SER 379 far 0 83 0 - 8.2-45.5 HA PRO 109 - H SER 79 far 0 83 0 - 8.3-29.8 HA GLU 41 - H SER 379 far 0 73 0 - 9.8-39.9 HA GLU 41 - H SER 79 far 0 73 0 - 9.9-23.5 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 10 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 97 100 100 97 1.9-3.9 4.5=73, 1.8/332=67...(7) HA VAL 77 - H LYS 80 far 2 89 3 - 5.6-9.9 HA SER 79 - H LYS 380 far 0 100 0 - 5.9-45.7 HB2 SER 79 - H LYS 380 far 0 100 0 - 7.4-44.8 HA GLU 41 - H LYS 380 far 0 73 0 - 7.8-43.3 HA PRO 109 - H LYS 80 far 0 83 0 - 8.8-27.8 HA GLU 41 - H LYS 80 far 0 73 0 - 8.8-21.7 HA VAL 77 - H LYS 380 far 0 89 0 - 9.0-43.7 HA PHE 47 - H LYS 380 far 0 95 0 - 9.1-45.5 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 = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.3-4.3 4.5=92, 326/4.7=51...(4) HD2 PRO 75 - H LYS 80 far 2 100 3 - 4.1-12.0 HA GLN 105 - H LYS 80 far 2 81 3 - 5.9-27.6 HD2 PRO 75 - H LYS 380 far 0 100 0 - 7.7-43.1 HA ARG 46 - H LYS 380 far 0 93 0 - 7.8-44.7 HB3 SER 79 - H LYS 380 far 0 100 0 - 7.8-46.2 HA GLN 71 - H LYS 80 far 0 90 0 - 9.2-17.2 HB3 SER 111 - H LYS 80 far 0 100 0 - 9.2-24.1 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 7 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 45 - H LYS 380 far 8 78 10 - 4.8-47.9 HA LYS 80 - H LYS 380 far 5 100 5 - 3.9-45.4 HA LEU 84 - H LYS 80 far 0 78 0 - 6.6-11.1 HA LEU 84 - H LYS 380 far 0 78 0 - 7.5-45.9 HA ARG 66 - H LYS 380 far 0 92 0 - 9.5-44.3 HA ARG 66 - H LYS 80 far 0 92 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 100 2.3-3.2 4.4=78, 4.1/1049=59...(10) H LYS 80 - H GLU 381 far 0 100 0 - 6.6-47.9 Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.0-3.6 339=82, 1062/3.9=39...(16) H GLU 85 - H GLU 81 far 10 96 10 - 4.8-9.0 H GLU 85 - H GLU 381 far 0 96 0 - 7.3-50.2 H ALA 42 - H GLU 381 far 0 92 0 - 7.6-43.8 H GLN 82 - H GLU 381 far 0 97 0 - 8.0-49.2 H ALA 43 - H GLU 381 far 0 100 0 - 8.6-43.8 Violated in 1 structures by 0.01 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 2.9-5.0 350=94, 338/335=73...(11) H MET 83 - H GLU 381 far 0 95 0 - 8.6-48.1 Violated in 2 structures by 0.05 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 8 assignments used, quality = 0.90: H LEU 84 + H GLU 81 OK 90 97 93 100 4.5-6.6 2917/3.0=81, 353/336=66...(6) H ARG 78 - H GLU 81 poor 19 97 20 - 4.0-8.4 H ARG 108 - H GLU 81 far 6 81 8 - 5.6-23.3 H GLY 106 - H GLU 81 far 3 60 5 - 5.9-24.9 H ARG 108 - H GLU 381 far 0 81 0 - 6.8-47.6 H LEU 84 - H GLU 381 far 0 97 0 - 7.4-47.8 H ARG 78 - H GLU 381 far 0 97 0 - 8.1-43.9 H CYS 49 - H GLU 381 far 0 97 0 - 8.4-50.6 Violated in 18 structures by 0.76 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.96: H MET 83 + H GLN 82 OK 96 99 100 96 1.6-3.2 347=52, 350/335=34...(12) H MET 83 - H GLN 382 far 0 99 0 - 6.6-46.8 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 2.0-3.6 335=93, 3.9/1062=44...(16) H GLU 81 - H GLN 382 far 0 97 0 - 8.0-49.2 Violated in 1 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.77: H SER 79 + H GLN 82 OK 77 93 83 100 3.2-7.4 322=89, 2933/2.9=63...(10) H SER 79 - H GLN 382 far 0 93 0 - 7.1-43.2 H GLN 105 - H GLN 82 far 0 81 0 - 8.1-22.5 Violated in 14 structures by 0.72 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.6-2.9 2.9=100 HA GLN 82 - H GLN 382 far 5 96 5 - 3.2-48.9 QA GLY 106 - H GLN 82 far 0 97 0 - 5.5-21.4 QA GLY 106 - H GLN 382 far 0 97 0 - 8.3-34.9 HA GLN 91 - H GLN 382 far 0 60 0 - 9.6-53.6 HA LEU 89 - H GLN 82 far 0 100 0 - 9.6-15.2 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 10 assignments used, quality = 0.97: HA SER 79 + H GLN 82 OK 83 100 90 92 4.1-7.0 3.0/340=73, ~2933=37...(6) HB2 SER 79 + H GLN 82 OK 81 100 100 81 2.0-5.9 4.2/340=56, 344/335=33...(5) HA GLU 41 - H GLN 82 far 4 73 5 - 5.4-20.5 HA VAL 77 - H GLN 82 far 0 89 0 - 7.0-11.3 HA PRO 109 - H GLN 82 far 0 83 0 - 7.1-26.1 HA VAL 77 - H GLN 382 far 0 89 0 - 7.2-42.1 HA GLU 41 - H GLN 382 far 0 73 0 - 7.5-44.6 HA SER 79 - H GLN 382 far 0 100 0 - 8.9-44.8 HA PRO 109 - H GLN 382 far 0 83 0 - 8.9-44.3 HB2 SER 79 - H GLN 382 far 0 100 0 - 9.6-45.5 Violated in 3 structures by 0.06 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 9 assignments used, quality = 0.96: HB2 SER 79 + H GLU 81 OK 81 100 100 81 2.0-4.9 1.8/346=39, 4.5/334=37...(6) HA SER 79 + H GLU 81 OK 79 100 98 81 3.7-5.1 3.6/334=47, 3.0/2846=33...(6) HA VAL 77 - H GLU 81 far 2 89 3 - 5.3-11.7 HA GLU 41 - H GLU 381 far 0 73 0 - 6.1-45.7 HA GLU 41 - H GLU 81 far 0 73 0 - 6.9-21.3 HA SER 79 - H GLU 381 far 0 100 0 - 6.9-46.5 HA VAL 77 - H GLU 381 far 0 89 0 - 8.2-43.9 HB2 SER 79 - H GLU 381 far 0 100 0 - 8.2-46.5 HA PRO 109 - H GLU 81 far 0 83 0 - 9.3-27.4 Violated in 3 structures by 0.04 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 2.6-2.9 3.0=100 HA2 GLY 110 - H GLU 81 far 0 95 0 - 5.7-27.9 HA2 GLY 110 - H GLU 381 far 0 95 0 - 7.4-43.6 HD3 PRO 112 - H GLU 81 far 0 68 0 - 8.3-20.7 HA ARG 48 - H GLU 381 far 0 100 0 - 8.6-51.8 HA GLU 81 - H GLU 381 far 0 100 0 - 9.7-51.5 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 12 assignments used, quality = 0.89: HB3 SER 79 + H GLU 81 OK 74 89 98 85 3.4-5.2 4.5/334=42, 1.8/344=41...(5) HA GLN 82 + H GLU 81 OK 57 65 95 91 4.4-5.6 2.9/335=71, 3.6/350=46...(7) HA GLN 105 - H GLU 81 far 15 99 15 - 4.5-26.5 QA GLY 106 - H GLU 81 far 6 63 10 - 3.8-22.9 HA GLN 82 - H GLU 381 far 2 65 3 - 5.5-49.9 HD2 PRO 75 - H GLU 81 far 0 83 0 - 6.0-11.6 HB3 SER 111 - H GLU 81 far 0 93 0 - 7.1-24.2 HB3 SER 79 - H GLU 381 far 0 89 0 - 8.3-47.6 HD2 PRO 75 - H GLU 381 far 0 83 0 - 8.6-44.3 HA ARG 46 - H GLU 381 far 0 100 0 - 9.4-47.1 HA PRO 112 - H GLU 81 far 0 100 0 - 9.9-21.3 HA GLN 71 - H GLU 381 far 0 100 0 - 10.0-41.2 Violated in 11 structures by 0.11 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 6 assignments used, quality = 0.98: H GLN 82 + H MET 83 OK 93 97 100 96 1.6-3.2 338=74, 335/350=29...(11) H GLU 85 + H MET 83 OK 77 96 85 95 3.0-5.4 355/348=43, 385/3.6=35...(11) H GLN 82 - H MET 383 far 0 97 0 - 6.6-46.8 H GLU 85 - H MET 383 far 0 96 0 - 7.4-47.9 H ALA 42 - H MET 383 far 0 92 0 - 9.2-41.6 H ALA 43 - H MET 383 far 0 100 0 - 9.3-41.5 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 6 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.3-3.5 353=85, 1078/4.1=35...(15) H ARG 78 - H MET 83 far 0 68 0 - 5.1-8.9 H LEU 84 - H MET 383 far 0 100 0 - 6.3-45.5 H CYS 49 - H MET 383 far 0 71 0 - 7.8-48.3 H ARG 78 - H MET 383 far 0 68 0 - 8.0-40.0 H GLY 106 - H MET 83 far 0 93 0 - 8.2-20.7 Violated in 1 structures by 0.01 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.74: H SER 79 + H MET 83 OK 74 98 75 100 3.6-7.6 320=96, 2933/3.6=69...(8) H SER 79 - H MET 383 far 0 98 0 - 6.5-42.0 H LEU 89 - H MET 83 far 0 73 0 - 7.4-12.0 H LEU 89 - H MET 383 far 0 73 0 - 9.3-50.2 Violated in 11 structures by 0.59 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 2.9-5.0 336=83, 335/338=70...(11) H GLU 81 - H MET 383 far 0 100 0 - 8.6-48.1 Violated in 2 structures by 0.07 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.6-2.9 3.0=100 HD2 PRO 109 - H MET 383 far 0 99 0 - 6.7-45.2 HA MET 83 - H MET 383 far 0 99 0 - 7.1-43.9 HD2 PRO 109 - H MET 83 far 0 99 0 - 7.7-19.5 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 10 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.1-3.6 3.6=100 HA GLN 82 - H MET 383 far 0 100 0 - 5.5-47.6 HA GLN 105 - H MET 83 far 0 87 0 - 5.7-22.2 QA GLY 106 - H MET 83 far 0 100 0 - 5.7-19.2 HA GLN 91 - H MET 383 far 0 93 0 - 8.1-52.0 HA PRO 112 - H MET 83 far 0 73 0 - 8.5-17.7 QA GLY 106 - H MET 383 far 0 100 0 - 8.9-33.8 HA LEU 89 - H MET 83 far 0 83 0 - 9.1-13.9 HA GLN 71 - H MET 83 far 0 76 0 - 9.6-14.0 HA ARG 46 - H MET 383 far 0 71 0 - 9.9-44.8 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 2 assignments used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.3-3.5 348=94, 4.1/1078=38...(15) H MET 83 - H LEU 384 far 0 95 0 - 6.3-45.5 Violated in 1 structures by 0.01 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 99 100 100 99 2.3-3.5 355=90, 1087/3.4=46...(10) H GLN 82 + H LEU 84 OK 26 68 50 75 4.1-5.5 3.6/2917=32, 4.6/348=29...(8) H GLU 85 - H LEU 384 far 0 100 0 - 6.5-47.5 H GLN 82 - H LEU 384 far 0 68 0 - 6.8-46.6 HE21 GLN 71 - H LEU 84 far 0 96 0 - 8.9-17.4 Violated in 1 structures by 0.03 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 8 assignments used, quality = 0.99: H LEU 84 + H GLU 85 OK 99 100 100 99 2.3-3.5 354=79, 3.4/1087=49...(11) H ARG 78 - H GLU 85 far 3 68 5 - 4.5-12.9 H ARG 78 - H GLU 385 far 0 68 0 - 6.5-41.9 H LEU 84 - H GLU 385 far 0 100 0 - 6.5-47.5 H GLY 106 - H GLU 85 far 0 93 0 - 6.8-17.8 H GLY 106 - H GLU 385 far 0 93 0 - 7.5-52.3 H ALA 102 - H GLU 85 far 0 60 0 - 9.3-19.4 H CYS 49 - H GLU 385 far 0 71 0 - 9.9-50.2 Violated in 1 structures by 0.02 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.95: H MET 83 + H GLU 85 OK 95 95 100 100 3.0-5.4 353/355=80, 3.6/385=73...(12) H MET 83 - H GLU 385 far 0 95 0 - 7.4-47.9 Violated in 3 structures by 0.07 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 99 3.8-5.1 359/360=74, 3011/1087=60...(10) H LEU 87 - H GLU 385 far 5 100 5 - 3.9-49.3 Violated in 3 structures by 0.04 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.4-3.2 360=91, 3009/1087=42...(12) H LEU 86 - H GLU 385 far 0 95 0 - 5.8-49.8 HD1 TRP 72 - H GLU 85 far 0 68 0 - 7.5-12.9 HZ PHE 47 - H GLU 85 far 0 76 0 - 7.9-11.5 HD1 TRP 72 - H GLU 385 far 0 68 0 - 8.1-41.5 HZ PHE 47 - H GLU 385 far 0 76 0 - 8.3-49.6 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 2 assignments used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 1.9-3.3 363=66, 1110/1092=32...(19) H LEU 87 - H LEU 386 far 0 100 0 - 5.6-49.1 Violated in 1 structures by 0.01 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.4-3.2 358=94, 1087/3009=43...(12) H GLN 82 - H LEU 86 far 0 68 0 - 5.6-8.1 H GLU 85 - H LEU 386 far 0 100 0 - 5.8-49.8 H GLN 82 - H LEU 386 far 0 68 0 - 8.2-48.9 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 9 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.8-5.4 355/360=75, 1078/1093=74...(8) H ARG 108 - H LEU 86 far 0 60 0 - 6.1-15.2 H ARG 78 - H LEU 86 far 0 85 0 - 6.2-13.4 H LEU 84 - H LEU 386 far 0 100 0 - 6.7-47.3 H ARG 108 - H LEU 386 far 0 60 0 - 6.9-45.2 H ARG 78 - H LEU 386 far 0 85 0 - 7.7-41.6 H GLY 106 - H LEU 86 far 0 81 0 - 9.0-16.2 H CYS 49 - H LEU 386 far 0 87 0 - 9.2-50.1 H GLY 106 - H LEU 386 far 0 81 0 - 9.3-52.0 Violated in 3 structures by 0.05 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: H VAL 88 + H LEU 86 OK 95 100 95 100 3.5-6.4 364/359=73, 372/3.6=62...(16) H VAL 88 - H LEU 386 far 2 100 3 - 5.9-49.8 Violated in 12 structures by 0.24 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.9-3.3 359=100, 1092/1110=34...(19) HZ PHE 47 + H LEU 87 OK 41 92 53 86 3.9-7.9 88/376=36, 296/3100=33...(10) HZ PHE 47 - H LEU 387 far 2 92 3 - 4.8-48.4 HD1 TRP 72 - H LEU 87 far 2 87 3 - 4.1-11.3 H LEU 86 - H LEU 387 far 0 100 0 - 5.6-49.1 HD1 TRP 72 - H LEU 387 far 0 87 0 - 8.0-41.0 Violated in 1 structures by 0.01 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 2.1-3.3 369=88, 2.9/376=46...(21) H VAL 88 - H LEU 387 far 0 96 0 - 7.4-49.3 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 6 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.1-3.5 401=98, 4.2/1121=44...(14) H LEU 68 - H VAL 88 far 0 100 0 - 6.8-17.4 H ALA 116 - H VAL 388 far 0 97 0 - 8.3-49.8 H LEU 68 - H VAL 388 far 0 100 0 - 8.5-44.1 H ALA 116 - H VAL 88 far 0 97 0 - 8.8-18.7 H LEU 89 - H VAL 388 far 0 99 0 - 9.4-52.2 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 6 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 100 3.1-4.9 365/369=73, 3.6/376=68...(12) H LEU 89 - H LEU 387 far 0 99 0 - 7.5-51.5 H LEU 68 - H LEU 87 far 0 100 0 - 8.7-15.0 H SER 79 - H LEU 387 far 0 71 0 - 9.0-43.8 H SER 79 - H LEU 87 far 0 71 0 - 9.3-13.9 H ALA 116 - H LEU 387 far 0 97 0 - 9.7-49.1 Violated in 1 structures by 0.02 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 3.5-4.6 405=100, 404/401=78...(8) H GLU 90 - H VAL 388 far 0 100 0 - 7.5-53.2 H ALA 63 - H VAL 88 far 0 90 0 - 9.0-20.7 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 4 assignments used, quality = 0.94: H GLN 91 + H VAL 88 OK 83 85 100 98 4.1-5.5 1160/1121=66...(9) H GLU 85 + H VAL 88 OK 62 65 95 100 4.5-7.6 2.9/372=82, 3.5/3020=55...(10) H GLU 85 - H VAL 388 far 3 65 5 - 3.8-50.0 H GLN 91 - H VAL 388 far 0 85 0 - 8.7-53.0 Violated in 1 structures by 0.02 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.1-3.3 364=96, 376/2.9=49...(21) H LEU 87 - H VAL 388 far 0 100 0 - 7.4-49.3 H ARG 46 - H VAL 88 far 0 76 0 - 9.5-16.6 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 6 assignments used, quality = 0.99: H LEU 86 + H VAL 88 OK 95 100 95 100 3.5-6.4 362=98, 359/369=73...(16) HZ PHE 47 + H VAL 88 OK 87 92 95 100 2.7-10.0 321=84, 88/2.9=75...(16) HZ PHE 47 - H VAL 388 far 5 92 5 - 3.1-49.0 HD1 TRP 72 - H VAL 88 far 2 87 3 - 5.5-13.4 H LEU 86 - H VAL 388 far 0 100 0 - 5.9-49.8 HD1 TRP 72 - H VAL 388 far 0 87 0 - 7.6-41.6 Violated in 2 structures by 0.04 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.5-3.6 3.5=100 HA LEU 87 - H VAL 388 far 0 100 0 - 6.4-48.7 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 7 assignments used, quality = 0.80: HA GLU 85 + H VAL 88 OK 80 98 83 99 3.2-5.8 3045=97, 3151/1121=60...(6) HA GLU 85 - H VAL 388 far 5 98 5 - 4.2-52.5 HA GLU 90 - H VAL 88 far 0 65 0 - 6.4-7.3 HA GLU 90 - H VAL 388 far 0 65 0 - 6.9-55.6 HA LEU 68 - H VAL 88 far 0 100 0 - 8.4-17.7 HA ALA 43 - H VAL 88 far 0 89 0 - 9.6-18.1 HA LEU 68 - H VAL 388 far 0 100 0 - 9.9-42.2 Violated in 18 structures by 0.86 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 2.9=100 HA LEU 93 - H VAL 88 far 0 60 0 - 7.0-10.8 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 2.7-2.9 2.9=100 HA LEU 87 - H LEU 387 far 12 100 13 - 4.5-48.1 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 4 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 2.6-3.6 3.6=100 HA LEU 86 - H LEU 387 far 5 100 5 - 5.5-50.8 HA GLU 76 - H LEU 387 far 0 99 0 - 8.9-42.1 HA GLU 76 - H LEU 87 far 0 99 0 - 9.6-15.7 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 5 assignments used, quality = 0.83: HA VAL 88 + H LEU 87 OK 83 92 93 97 4.8-5.6 2.9/364=68, 3.2/1107=51...(10) HA2 GLY 94 - H LEU 87 far 0 68 0 - 7.3-13.5 HA LEU 93 - H LEU 87 far 0 81 0 - 8.7-11.7 HA VAL 88 - H LEU 387 far 0 92 0 - 9.2-50.7 HA2 GLY 94 - H LEU 387 far 0 68 0 - 9.4-57.0 Violated in 20 structures by 1.23 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.6-5.5 2.9/359=95, 3.0/1092=89...(7) HA LEU 87 - H LEU 386 far 12 99 13 - 5.0-48.7 HA PRO 109 - H LEU 86 far 0 65 0 - 7.4-19.4 HA GLU 41 - H LEU 86 far 0 76 0 - 8.2-18.7 HA GLU 41 - H LEU 386 far 0 76 0 - 8.9-45.6 Violated in 3 structures by 0.03 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.7-2.9 3.0=100 HA LEU 86 - H LEU 386 far 0 100 0 - 5.9-51.1 HA GLU 76 - H LEU 386 far 0 100 0 - 8.1-42.7 HA GLU 76 - H LEU 86 far 0 100 0 - 8.5-15.7 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 3 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.2-3.6 3.6=100 HA GLU 85 - H LEU 386 far 5 93 5 - 4.1-52.3 HA GLU 114 - H LEU 86 far 0 100 0 - 9.4-20.3 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 2 out of 13 assignments used, quality = 0.67: HA GLN 82 + H LEU 86 OK 57 100 68 85 4.3-7.0 385/360=61, 8318/3023=56...(4) HA LEU 89 + H LEU 86 OK 22 83 30 90 5.4-9.1 ~3088=37, ~1888=36...(7) HA GLN 105 - H LEU 86 far 2 87 3 - 6.0-17.1 HA PRO 112 - H LEU 86 far 0 73 0 - 6.7-14.4 HA GLN 82 - H LEU 386 far 0 100 0 - 6.9-49.7 HA GLN 91 - H LEU 386 far 0 93 0 - 7.0-53.8 QA GLY 106 - H LEU 86 far 0 100 0 - 7.0-15.1 HA PRO 112 - H LEU 386 far 0 73 0 - 7.6-48.2 QA GLY 106 - H LEU 386 far 0 100 0 - 8.4-35.4 HA LEU 89 - H LEU 386 far 0 83 0 - 8.4-54.8 HA GLN 91 - H LEU 86 far 0 93 0 - 8.5-11.4 HA ALA 115 - H LEU 86 far 0 85 0 - 9.7-16.9 HA ALA 115 - H LEU 386 far 0 85 0 - 9.8-49.1 Violated in 16 structures by 0.67 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.96: HA MET 83 + H LEU 86 OK 96 99 98 99 3.1-4.9 3.0/1093=63...(10) HA MET 83 - H LEU 386 far 5 99 5 - 3.3-45.8 HD2 PRO 109 - H LEU 86 far 2 99 3 - 5.1-15.5 HD2 PRO 109 - H LEU 386 far 0 99 0 - 7.2-46.8 Violated in 9 structures by 0.23 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 20 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.1-4.5 2.5/3009=77, 3.5/360=69...(14) HD3 PRO 112 - H LEU 86 poor 14 63 23 - 4.7-14.7 HA LEU 84 - H LEU 386 far 2 92 3 - 5.7-47.6 HA LYS 80 - H LEU 86 far 0 96 0 - 6.3-9.9 HA VAL 104 - H LEU 386 far 0 85 0 - 6.5-51.4 HA ARG 66 - H LEU 86 far 0 78 0 - 6.6-13.0 HA2 GLY 94 - H LEU 86 far 0 81 0 - 7.9-15.6 HD3 PRO 112 - H LEU 386 far 0 63 0 - 7.9-45.5 HA ARG 66 - H LEU 386 far 0 78 0 - 7.9-45.8 HA3 GLY 94 - H LEU 86 far 0 97 0 - 8.1-15.4 HA LEU 45 - H LEU 386 far 0 92 0 - 8.5-50.0 HA LYS 80 - H LEU 386 far 0 96 0 - 8.6-47.4 HA2 GLY 94 - H LEU 386 far 0 81 0 - 8.6-57.6 HA LEU 93 - H LEU 86 far 0 68 0 - 8.9-14.3 HA VAL 104 - H LEU 86 far 0 85 0 - 9.4-13.8 HA LEU 62 - H LEU 86 far 0 100 0 - 9.7-15.5 HA LEU 45 - H LEU 86 far 0 92 0 - 9.8-18.0 HA3 GLY 94 - H LEU 386 far 0 97 0 - 9.9-58.8 HA GLU 113 - H LEU 86 far 0 83 0 - 9.9-18.1 HA LEU 93 - H LEU 386 far 0 68 0 - 9.9-56.3 Violated in 1 structures by 0.02 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.9 2.9=100 HA GLU 85 - H GLU 385 far 5 99 5 - 4.0-52.5 HA ALA 63 - H GLU 85 far 0 78 0 - 9.3-21.5 HA GLU 114 - H GLU 85 far 0 99 0 - 9.4-22.5 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 11 assignments used, quality = 0.85: HA GLN 82 + H GLU 85 OK 85 96 93 96 3.2-5.5 2.5/1086=70, 3190=45...(9) QA GLY 106 - H GLU 85 far 5 97 5 - 5.0-17.1 HA LEU 89 - H GLU 85 far 0 100 0 - 5.8-10.4 QA GLY 106 - H GLU 385 far 0 97 0 - 6.4-35.7 HA GLN 82 - H GLU 385 far 0 96 0 - 6.6-49.9 HA LEU 89 - H GLU 385 far 0 100 0 - 7.7-55.2 HA ALA 115 - H GLU 385 far 0 100 0 - 7.7-49.5 HA GLN 91 - H GLU 385 far 0 60 0 - 8.1-54.3 HA ALA 115 - H GLU 85 far 0 100 0 - 8.6-19.1 HA ALA 116 - H GLU 385 far 0 90 0 - 8.9-52.8 HA LEU 65 - H GLU 85 far 0 76 0 - 9.7-15.2 Violated in 18 structures by 0.79 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 19 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.2-3.6 3.5=100 HA LYS 80 - H GLU 85 poor 20 96 25 82 4.1-8.9 2861/3024=37...(7) HD3 PRO 112 - H GLU 85 poor 13 63 20 - 1.8-17.0 HA LEU 84 - H GLU 385 far 5 92 5 - 4.1-47.8 HA VAL 104 - H GLU 385 far 0 85 0 - 5.6-51.7 HA ARG 66 - H GLU 85 far 0 78 0 - 5.7-15.3 HA ARG 66 - H GLU 385 far 0 78 0 - 5.9-46.1 HD3 PRO 112 - H GLU 385 far 0 63 0 - 6.7-45.8 HA LEU 62 - H GLU 85 far 0 100 0 - 7.7-18.1 HA VAL 104 - H GLU 85 far 0 85 0 - 7.8-14.5 HA LYS 80 - H GLU 385 far 0 96 0 - 8.1-47.7 HA GLU 113 - H GLU 85 far 0 83 0 - 8.2-20.1 HA LEU 93 - H GLU 85 far 0 68 0 - 8.5-15.9 HA2 GLY 94 - H GLU 385 far 0 81 0 - 8.7-57.7 HA2 GLY 94 - H GLU 85 far 0 81 0 - 9.2-17.8 HA LEU 62 - H GLU 385 far 0 100 0 - 9.3-50.3 HA3 GLY 94 - H GLU 385 far 0 97 0 - 9.4-59.1 HA3 GLY 94 - H GLU 85 far 0 97 0 - 9.4-17.7 HA LEU 45 - H GLU 385 far 0 92 0 - 9.7-50.0 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 13 assignments used, quality = 0.95: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.4-2.9 2.9=100 HA LYS 80 + H LEU 84 OK 41 96 50 86 2.6-7.5 2861/3025=32...(10) HD3 PRO 112 - H LEU 84 far 6 63 10 - 4.3-18.1 HA LEU 84 - H LEU 384 far 5 92 5 - 4.3-45.4 HA ARG 66 - H LEU 84 far 2 78 3 - 4.5-14.3 HA LYS 80 - H LEU 384 far 0 96 0 - 5.8-45.2 HD3 PRO 112 - H LEU 384 far 0 63 0 - 6.5-43.4 HA ARG 66 - H LEU 384 far 0 78 0 - 7.5-43.6 HA VAL 104 - H LEU 84 far 0 85 0 - 8.0-16.6 HA VAL 104 - H LEU 384 far 0 85 0 - 8.1-49.3 HA LEU 45 - H LEU 384 far 0 92 0 - 8.1-47.5 HA GLU 113 - H LEU 84 far 0 83 0 - 8.6-21.7 HA LEU 62 - H LEU 84 far 0 100 0 - 8.7-18.0 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.3-5.4 907/3.4=85, 909/4.6=70...(16) H LEU 62 - HE22 GLN 64 far 10 100 10 - 6.0-8.0 Violated in 11 structures by 0.20 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.87: HA GLU 60 + H ALA 63 OK 87 97 100 91 3.1-4.0 2225/3.0=54, 3.5/178=47...(9) HA THR 56 - H ALA 63 far 0 85 0 - 6.2-8.9 HA GLU 67 - H ALA 63 far 0 78 0 - 6.3-9.3 HA2 GLY 57 - H ALA 63 far 0 68 0 - 6.9-9.7 HA ALA 117 - H ALA 63 far 0 99 0 - 9.9-27.6 Violated in 15 structures by 0.27 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.1-5.4 HA TYR 52 - H ALA 63 far 0 100 0 - 6.9-9.0 HA GLU 114 - H ALA 63 far 0 92 0 - 7.0-30.0 HA GLU 114 - H ALA 363 far 0 92 0 - 8.1-53.0 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.2-9.5 HA GLU 85 - H ALA 63 far 0 60 0 - 9.4-21.3 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 113 + H ALA 63 OK 50 83 70 86 3.4-29.4 4.0/896=40, 3837/905=34...(10) HA GLU 113 - H ALA 363 far 12 83 15 - 3.6-50.6 HA ARG 66 - H ALA 63 far 0 78 0 - 6.3-7.8 HD3 PRO 112 - H ALA 63 far 0 63 0 - 6.9-26.0 HD3 PRO 112 - H ALA 363 far 0 63 0 - 7.3-45.6 HA LEU 84 - H ALA 63 far 0 92 0 - 9.9-21.2 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 3 assignments used, quality = 0.00: HB THR 56 - H GLN 64 far 0 71 0 - 5.6-7.3 HA THR 56 - H GLN 64 far 0 96 0 - 7.1-8.9 HA ALA 55 - H GLN 364 far 0 93 0 - 8.9-58.6 Violated in 20 structures by 2.45 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.9-2.9 2.9=100 HA ALA 63 + H GLN 64 OK 71 73 100 96 3.4-3.6 3.6=66, 2.1/911=63...(9) HA TYR 52 - H GLN 64 far 0 73 0 - 6.7-8.9 HD2 PRO 112 - H GLN 64 far 0 99 0 - 7.1-27.2 HD2 PRO 112 - H GLN 364 far 0 99 0 - 7.2-45.3 HA PHE 50 - H GLN 64 far 0 90 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 3.3-5.3 1339/3.4=81, 159/3.4=79...(16) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 7.7-11.4 Violated in 14 structures by 0.23 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.9-5.2 1339/3.4=81, 159/912=78...(16) HA ALA 63 + HE21 GLN 64 OK 20 73 28 99 4.6-7.6 2.1/917=73, ~926=54...(9) HA TYR 52 - HE21 GLN 64 far 0 73 0 - 6.3-9.5 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 7.9-9.7 HD2 PRO 112 - HE21 GLN 364 far 0 99 0 - 9.8-46.9 HD2 PRO 112 - HE21 GLN 64 far 0 99 0 - 10.0-29.8 Violated in 13 structures by 0.14 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + H PHE 47 OK 93 99 100 94 2.2-2.8 3.5/677=42, 4.6=39...(10) H LEU 87 - H PHE 47 far 0 87 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.96: H GLU 60 + H GLY 57 OK 96 98 100 98 4.5-5.8 1776/827=65, 2239/824=59...(7) H GLU 60 - H GLY 357 far 5 98 5 - 4.5-62.7 Violated in 18 structures by 0.39 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 6 assignments used, quality = 0.00: HE22 GLN 59 - H GLY 57 far 5 96 5 - 4.8-11.2 QD PHE 92 - H GLY 57 far 2 90 3 - 5.8-16.4 HE22 GLN 59 - H GLY 357 far 0 96 0 - 7.0-63.1 HZ PHE 92 - H GLY 57 far 0 97 0 - 7.8-18.4 QD PHE 92 - H GLY 357 far 0 90 0 - 8.4-42.4 HZ PHE 92 - H GLY 357 far 0 97 0 - 8.5-60.6 Violated in 20 structures by 2.13 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + H GLY 57 OK 95 96 100 100 2.4-3.9 236/827=67, 235/826=64...(12) QE TYR 52 - H GLY 357 far 5 96 5 - 5.2-45.9 Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.1-3.5 365=95, 1121/4.2=43...(13) H VAL 88 - H LEU 389 far 0 100 0 - 9.4-52.2 Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 1 out of 7 assignments used, quality = 0.75: QE PHE 47 + H GLU 90 OK 75 99 95 80 3.9-6.8 425/406=32, 2762/8205=24...(7) HH2 TRP 72 - H GLU 90 poor 15 76 20 - 4.8-9.9 HH2 TRP 72 - H GLU 390 far 6 76 8 - 5.7-50.7 HZ2 TRP 72 - H GLU 390 far 5 97 5 - 4.2-49.8 HZ2 TRP 72 - H GLU 90 far 5 97 5 - 5.3-10.2 QE PHE 47 - H GLU 390 far 0 99 0 - 6.2-35.2 H GLU 67 - H GLU 90 far 0 95 0 - 9.7-16.5 Violated in 14 structures by 0.55 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.91: H GLN 91 + H GLU 90 OK 91 98 100 93 2.1-2.9 1157/1143=54, 4.7=50...(8) H GLN 91 - H GLU 390 far 0 98 0 - 6.5-56.3 H VAL 119 - H GLU 390 far 0 73 0 - 8.7-57.0 H ALA 115 - H GLU 90 far 0 83 0 - 9.3-16.8 H ALA 115 - H GLU 390 far 0 83 0 - 9.6-50.8 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 6 assignments used, quality = 0.99: H LEU 89 + H GLU 90 OK 99 100 100 99 2.7-3.1 412=82, 4.0/1144=45...(7) H LEU 89 - H GLU 390 far 0 100 0 - 6.1-55.5 H ALA 116 - H GLU 390 far 0 100 0 - 8.4-52.9 H LEU 68 - H GLU 90 far 0 100 0 - 9.5-14.9 H ALA 116 - H GLU 90 far 0 100 0 - 9.6-16.0 H GLN 101 - H GLU 90 far 0 96 0 - 9.8-12.4 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 2 assignments used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.5-4.6 367=91, 401/404=74...(8) H VAL 88 - H GLU 390 far 0 100 0 - 7.5-53.2 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 2 assignments used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 99 3.6-5.1 413/403=78, 1164/1143=62...(9) H PHE 92 - H GLU 390 far 0 95 0 - 8.1-55.6 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 4 assignments used, quality = 0.86: HA LEU 87 + H GLU 90 OK 86 100 100 86 3.5-5.2 847/3092=50, 3.5/405=50 HA LEU 87 - H GLU 390 far 5 100 5 - 5.4-52.1 HA ALA 95 - H GLU 90 far 0 100 0 - 8.1-12.4 HA GLU 41 - H GLU 90 far 0 60 0 - 9.9-18.6 Violated in 6 structures by 0.15 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 86 + H GLU 90 OK 92 96 100 96 3.3-5.3 3087=70, 3088/404=51...(4) HA LEU 86 - H GLU 390 far 5 96 5 - 4.4-54.7 HA GLU 76 - H GLU 390 far 0 92 0 - 7.2-46.1 HA PRO 98 - H GLU 90 far 0 89 0 - 9.2-15.2 Violated in 12 structures by 0.30 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 3.0=100 HA GLU 85 - H GLU 90 poor 12 81 38 41 3.1-7.0 372/405=26, 3032/1148=17 HA GLU 90 - H GLU 390 far 5 92 5 - 3.6-59.0 HA GLU 85 - H GLU 390 far 0 81 0 - 5.8-55.8 HA LEU 96 - H GLU 90 far 0 93 0 - 9.6-12.0 HA LEU 96 - H GLU 390 far 0 93 0 - 9.7-62.3 HA ALA 42 - H GLU 390 far 0 99 0 - 9.9-49.7 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 3.4-3.6 3.6=100 HA GLN 91 + H GLU 90 OK 59 65 100 90 4.8-5.5 3.0/403=65, 3.6/406=38...(6) HA GLN 91 - H GLU 390 far 3 65 5 - 4.8-57.1 HA LEU 89 - H GLU 390 far 0 99 0 - 6.5-58.1 QA GLY 106 - H GLU 90 far 0 98 0 - 7.3-14.6 HA ALA 116 - H GLU 390 far 0 87 0 - 7.7-55.6 HA LEU 65 - H GLU 90 far 0 71 0 - 7.9-12.7 HA GLN 82 - H GLU 90 far 0 97 0 - 8.6-11.8 QA GLY 106 - H GLU 390 far 0 98 0 - 9.0-38.4 HA GLN 82 - H GLU 390 far 0 97 0 - 9.2-53.3 HA ALA 115 - H GLU 90 far 0 99 0 - 9.8-15.9 HA ALA 116 - H GLU 90 far 0 87 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 0 out of 18 assignments used, quality = 0.00: HA2 GLY 94 - H GLU 90 poor 19 78 63 39 3.8-10.1 ~3208=13, 3220/410=12...(5) HA LEU 84 - H GLU 90 poor 18 90 20 - 4.8-9.1 HA3 GLY 94 - H GLU 90 poor 8 98 35 22 4.3-10.4 ~3208=13, ~3206=10 HD3 PRO 112 - H GLU 90 far 5 65 8 - 4.5-15.5 HD3 PRO 112 - H GLU 390 far 3 65 5 - 5.3-48.9 HA LEU 93 - H GLU 90 far 2 65 3 - 6.4-7.9 HA ARG 66 - H GLU 90 far 0 81 0 - 6.7-14.1 HA3 GLY 94 - H GLU 390 far 0 98 0 - 7.1-62.1 HA VAL 104 - H GLU 90 far 0 87 0 - 7.2-12.8 HA2 GLY 94 - H GLU 390 far 0 78 0 - 7.3-61.0 HA LEU 62 - H GLU 90 far 0 100 0 - 7.5-14.3 HA LEU 45 - H GLU 90 far 0 90 0 - 7.8-14.3 HA VAL 104 - H GLU 390 far 0 87 0 - 8.4-54.6 HA LEU 93 - H GLU 390 far 0 65 0 - 8.6-59.5 HA LYS 80 - H GLU 90 far 0 97 0 - 8.9-14.7 HA ARG 66 - H GLU 390 far 0 81 0 - 9.0-49.0 HA LEU 84 - H GLU 390 far 0 90 0 - 9.3-51.1 HA LEU 62 - H GLU 390 far 0 100 0 - 9.7-53.1 Violated in 7 structures by 0.12 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 11 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.7-3.1 404=97, 1144/4.0=45...(7) H GLY 94 - H LEU 89 poor 15 87 33 53 4.6-9.7 437/473=22, 1889/4.0=11...(9) H GLU 90 - H LEU 389 far 0 97 0 - 6.1-55.5 H GLY 94 - H GLN 101 far 0 70 0 - 6.4-9.0 H GLY 94 - H LEU 389 far 0 87 0 - 7.5-58.5 H ALA 63 - H LEU 89 far 0 60 0 - 8.6-20.7 H GLY 94 - H GLN 401 far 0 70 0 - 8.8-64.2 H ALA 117 - H LEU 389 far 0 100 0 - 8.8-52.7 H VAL 77 - H LEU 389 far 0 73 0 - 9.2-43.7 H VAL 77 - H LEU 89 far 0 73 0 - 9.5-18.8 H GLU 90 - H GLN 101 far 0 82 0 - 9.8-12.4 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 2 assignments used, quality = 0.99: H PHE 92 + H GLN 91 OK 99 99 100 99 2.1-3.2 420=85, 4.0/1158=34...(13) H PHE 92 - H GLN 391 far 0 99 0 - 7.1-55.3 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 10 assignments used, quality = 0.86: HA ARG 48 + HE21 GLN 91 OK 86 97 95 94 2.1-13.1 1996=68, 1995/1.7=57...(4) HA ARG 48 - HE21 GLN 391 far 5 97 5 - 2.3-54.2 HA GLU 54 - HE21 GLN 391 far 0 99 0 - 6.4-62.6 HA VAL 104 - HE21 GLN 391 far 0 68 0 - 7.4-54.5 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 8.6-14.1 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 9.6-58.0 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 9.7-17.7 HA ARG 66 - HE21 GLN 391 far 0 76 0 - 9.7-48.8 HA VAL 104 - HE21 GLN 91 far 0 68 0 - 9.7-17.3 HD2 PRO 97 - HE21 GLN 391 far 0 100 0 - 9.9-62.8 Violated in 3 structures by 0.44 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 10 assignments used, quality = 0.95: HA GLN 91 + HE21 GLN 91 OK 93 100 100 93 1.6-4.8 1859=73, 1858/1.7=70...(4) HA PHE 92 + HE21 GLN 91 OK 28 81 53 65 2.1-8.4 1405/3.5=24, 380/4.0=24...(6) HA GLN 105 - HE21 GLN 91 far 5 100 5 - 5.2-17.9 HA GLN 91 - HE21 GLN 391 far 0 100 0 - 6.7-57.4 QA GLY 106 - HE21 GLN 391 far 0 83 0 - 7.4-38.5 HA ARG 46 - HE21 GLN 391 far 0 98 0 - 7.6-49.7 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 8.2-19.2 QA GLY 106 - HE21 GLN 91 far 0 83 0 - 8.3-19.7 HA GLN 105 - HE21 GLN 391 far 0 100 0 - 8.4-54.1 HA PHE 92 - HE21 GLN 391 far 0 81 0 - 8.8-57.0 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 6 assignments used, quality = 0.27: HA ALA 95 + HE21 GLN 91 OK 27 95 30 97 3.8-12.3 ~1719=80, ~446=58...(6) HA ALA 95 - HE21 GLN 391 far 5 95 5 - 4.1-62.4 HA LEU 87 - HE21 GLN 91 lone 5 92 40 13 4.1-12.6 838/4.0=12 HA CYS 49 - HE21 GLN 391 far 4 85 5 - 4.7-55.1 HA CYS 49 - HE21 GLN 91 lone 1 85 88 1 3.6-16.3 HA LEU 87 - HE21 GLN 391 far 0 92 0 - 7.9-52.9 Violated in 19 structures by 2.60 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 3 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 5 90 5 - 4.4-22.0 HE22 GLN 105 - HE22 GLN 391 far 0 90 0 - 7.0-57.0 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 2.6-3.3 421=99, 444/429=53...(19) H LEU 62 - H PHE 92 far 0 81 0 - 6.7-15.9 H GLN 64 - H PHE 92 far 0 96 0 - 7.2-18.0 H LEU 62 - H PHE 392 far 0 81 0 - 8.4-53.0 H LEU 93 - H PHE 392 far 0 99 0 - 8.6-56.7 HE1 HIS 51 - H PHE 92 far 0 89 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.1-3.2 413=99, 1158/4.0=38...(13) H GLN 91 - H PHE 392 far 0 100 0 - 7.1-55.3 H ALA 115 - H PHE 92 far 0 65 0 - 9.3-18.2 H VAL 119 - H PHE 392 far 0 89 0 - 9.7-56.0 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 2 assignments used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.6-3.3 419=96, 429/444=52...(19) H PHE 92 - H LEU 393 far 0 100 0 - 8.6-56.7 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 2.0-3.0 438=93, 4.0/1176=38...(21) H LEU 93 - H GLY 394 far 0 99 0 - 6.2-60.3 H LEU 45 - H GLY 394 far 0 57 0 - 8.9-53.7 H LEU 62 - H GLY 94 far 0 81 0 - 9.0-12.9 HE1 HIS 51 - H GLY 94 far 0 89 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 3 assignments used, quality = 0.98: H GLY 94 + H ALA 95 OK 98 100 100 98 2.1-3.0 431=74, 1725/1111=37...(16) H GLY 94 - H ALA 395 far 2 100 3 - 4.6-63.4 H ALA 61 - H ALA 95 far 0 97 0 - 9.4-11.5 Violated in 1 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 2.4-4.2 4.6=100 H LEU 96 - H PHE 92 poor 19 71 30 90 5.7-8.3 3.7/1728=47, 4.6/426=43...(10) H LEU 96 - H PHE 392 far 4 71 5 - 5.1-60.7 HZ PHE 92 - H PHE 92 far 2 87 3 - 6.0-7.9 H PHE 50 - H PHE 92 far 0 92 0 - 6.3-12.3 HE22 GLN 107 - H PHE 92 far 0 97 0 - 8.0-15.8 H PHE 50 - H PHE 392 far 0 92 0 - 8.9-53.6 QD PHE 92 - H PHE 392 far 0 99 0 - 9.4-38.5 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 5 assignments used, quality = 0.95: QE PHE 47 + H PHE 92 OK 95 100 95 100 2.8-9.3 2405/1171=77, 441/421=72...(14) QE PHE 47 - H PHE 392 far 5 100 5 - 4.6-34.6 H GLU 67 - H PHE 92 far 0 81 0 - 7.5-18.2 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 7.7-14.0 HZ2 TRP 72 - H PHE 392 far 0 100 0 - 7.8-48.8 Violated in 1 structures by 0.19 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.95: H ALA 95 + H PHE 92 OK 95 100 95 100 4.3-6.6 3241/2.9=73, 423/430=69...(11) H ALA 95 - H PHE 392 far 5 100 5 - 4.2-59.7 HE21 GLN 101 - H PHE 92 far 0 100 0 - 6.9-9.9 HE21 GLN 101 - H PHE 392 far 0 100 0 - 7.7-61.5 H GLY 57 - H PHE 92 far 0 100 0 - 9.5-18.5 Violated in 8 structures by 0.31 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 12 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.4-3.6 3.6=98, 3.0/413=55...(10) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.6-2.9 2.9=100 HA GLN 91 - H PHE 392 far 0 98 0 - 5.3-56.3 HA PRO 112 - H PHE 92 far 0 100 0 - 6.0-16.4 HA GLN 105 - H PHE 92 far 0 100 0 - 6.6-12.9 HA PRO 112 - H PHE 392 far 0 100 0 - 6.9-50.6 HB3 SER 111 - H PHE 92 far 0 92 0 - 7.0-20.3 HA PHE 92 - H PHE 392 far 0 93 0 - 8.3-56.3 QA GLY 106 - H PHE 392 far 0 65 0 - 9.0-37.8 HA GLN 59 - H PHE 92 far 0 76 0 - 9.3-17.3 QA GLY 106 - H PHE 92 far 0 65 0 - 9.7-14.7 HB3 SER 111 - H PHE 392 far 0 92 0 - 9.8-46.1 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 3 out of 8 assignments used, quality = 0.98: HA LEU 93 + H PHE 92 OK 96 100 100 96 4.9-5.6 3.0/421=74, 3.6/430=49...(10) HA2 GLY 94 + H PHE 92 OK 44 100 45 98 5.3-7.0 3220/3.6=60, 2.9/430=55...(10) HA LEU 62 + H PHE 92 OK 27 73 48 76 4.4-14.5 4.0/2317=46, 1852/4.6=23...(8) HA2 GLY 94 - H PHE 392 far 0 100 0 - 6.3-59.9 HA LEU 62 - H PHE 392 far 0 73 0 - 6.6-52.0 HA LEU 84 - H PHE 92 far 0 99 0 - 7.3-12.4 HA LEU 93 - H PHE 392 far 0 100 0 - 8.0-58.9 HA LEU 45 - H PHE 92 far 0 99 0 - 9.6-16.5 Violated in 19 structures by 0.38 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 6 assignments used, quality = 0.83: HB2 PHE 92 + H PHE 92 OK 83 89 100 93 2.1-2.8 4.0=56, 444/421=37...(11) HD2 ARG 66 - H PHE 92 far 7 100 8 - 3.9-16.2 HD2 ARG 78 - H PHE 392 far 0 78 0 - 8.4-43.3 HD2 ARG 66 - H PHE 392 far 0 100 0 - 8.9-46.8 HB2 PHE 92 - H PHE 392 far 0 89 0 - 9.9-54.9 HB2 CYS 49 - H PHE 92 far 0 100 0 - 9.9-15.1 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 2 assignments used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.1-5.0 419/422=76, 426/423=57...(15) H PHE 92 - H GLY 394 far 2 99 3 - 5.8-58.6 Violated in 1 structures by 0.01 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.1-3.0 423=98, 1111/1725=37...(16) HE21 GLN 101 + H GLY 94 OK 34 100 38 91 3.4-6.2 1.7/433=29, ~3302=21...(14) H ALA 95 - H GLY 394 far 2 100 3 - 4.6-63.4 HE21 GLN 101 - H GLY 394 far 0 100 0 - 5.5-65.3 H GLY 57 - H GLY 94 far 0 100 0 - 9.2-15.6 Violated in 1 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: H LEU 96 + H GLY 94 OK 100 100 100 100 3.3-5.3 445/423=79, 3.7/1725=58...(18) QD PHE 92 + H GLY 94 OK 72 93 78 99 4.2-6.0 2.7/437=61, 4.9/422=50...(16) H LEU 96 - H GLY 394 far 5 100 5 - 5.5-64.6 QD PHE 92 - H GLY 394 far 0 93 0 - 7.3-41.9 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.93: HE22 GLN 101 + H GLY 94 OK 93 96 98 100 3.8-5.4 3302/2.9=58, 3306/2.9=56...(13) HE21 GLN 91 - H GLY 94 poor 15 60 43 58 3.9-8.1 1859/1861=29...(4) HE22 GLN 105 - H GLY 94 far 12 99 13 - 2.6-14.2 HE22 GLN 105 - H GLY 394 far 5 99 5 - 3.7-60.6 HE22 GLN 101 - H GLY 394 far 5 96 5 - 4.2-66.0 HE21 GLN 91 - H GLY 394 far 2 60 3 - 4.6-59.3 Violated in 7 structures by 0.31 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.8-5.5 3.0/423=97, 2.1/1725=96...(6) HA ALA 95 - H GLY 394 far 0 100 0 - 7.1-65.7 HA LEU 87 - H GLY 94 far 0 100 0 - 7.4-11.8 HA LEU 87 - H GLY 394 far 0 100 0 - 7.8-55.1 HA GLU 41 - H GLY 394 far 0 60 0 - 8.0-52.1 Violated in 17 structures by 0.13 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 12 assignments used, quality = 0.99: HA GLN 91 + H GLY 94 OK 89 98 100 91 3.2-4.8 3220/2.9=50, 1861=43...(6) HA PHE 92 + H GLY 94 OK 88 93 100 95 3.5-5.1 3.6/422=52, 3.0/437=41...(9) HA GLN 91 - H GLY 394 far 5 98 5 - 3.6-60.0 HA GLN 105 - H GLY 94 far 2 100 3 - 5.1-11.1 HA PHE 92 - H GLY 394 far 2 93 3 - 5.2-60.2 QA GLY 106 - H GLY 394 far 0 65 0 - 5.7-41.1 HA GLN 105 - H GLY 394 far 0 100 0 - 7.0-57.1 HA PRO 112 - H GLY 94 far 0 100 0 - 7.4-15.4 QA GLY 106 - H GLY 94 far 0 65 0 - 8.6-13.8 HA PRO 112 - H GLY 394 far 0 100 0 - 9.0-54.4 HB3 SER 111 - H GLY 94 far 0 92 0 - 9.2-18.8 HB3 SER 111 - H GLY 394 far 0 92 0 - 9.8-50.0 Violated in 12 structures by 0.25 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 11 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.6 2.9=99, 3.5/423=35...(11) HA LEU 93 + H GLY 94 OK 94 96 100 98 2.7-3.6 3.6=56, 3.0/422=39...(20) HA3 GLY 94 + H GLY 94 OK 73 73 100 99 2.3-2.9 2.9=99, 3.5/423=35...(8) HA3 GLY 94 - H GLY 394 far 0 73 0 - 5.2-65.1 HA LEU 93 - H GLY 394 far 0 96 0 - 6.0-62.6 HA2 GLY 94 - H GLY 394 far 0 99 0 - 6.9-63.8 HA LEU 62 - H GLY 94 far 0 89 0 - 7.2-11.5 HA LEU 84 - H GLY 94 far 0 100 0 - 8.2-16.2 HA LYS 80 - H GLY 394 far 0 68 0 - 9.4-54.0 HA LEU 62 - H GLY 394 far 0 89 0 - 9.5-56.0 HA LEU 45 - H GLY 394 far 0 100 0 - 9.7-56.1 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 4 assignments used, quality = 0.95: HB2 PHE 92 + H GLY 94 OK 95 100 100 95 3.9-5.9 444/422=74, 4.0/430=52...(6) HB2 PHE 92 - H GLY 394 far 0 100 0 - 7.4-58.6 HD2 ARG 66 - H GLY 94 far 0 97 0 - 7.4-16.0 HB2 CYS 49 - H GLY 94 far 0 85 0 - 9.7-14.3 Violated in 17 structures by 0.35 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 5 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.0-3.0 422=99, 1178/765=39...(22) H GLY 94 - H LEU 393 far 0 100 0 - 6.2-60.3 H ALA 61 - H LEU 93 far 0 97 0 - 8.9-15.9 H ALA 61 - H LEU 393 far 0 97 0 - 9.9-56.3 H ALA 117 - H LEU 93 far 0 85 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 2 out of 7 assignments used, quality = 0.99: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-5.0 423/422=73, 3241/3.6=52...(13) HE21 GLN 101 + H LEU 93 OK 66 100 70 94 4.6-7.4 1199/4.0=45...(12) H ALA 95 - H LEU 393 far 5 97 5 - 5.5-61.5 HE21 GLN 101 - H LEU 393 far 0 100 0 - 6.1-63.3 H GLY 57 - H LEU 93 far 0 99 0 - 9.0-17.1 HE21 GLN 59 - H LEU 393 far 0 99 0 - 9.0-57.2 HE21 GLN 59 - H LEU 93 far 0 99 0 - 9.8-16.7 Violated in 1 structures by 0.01 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.1-4.2 2.7/444=70, 4.9=54...(22) H LEU 96 + H LEU 93 OK 76 87 93 95 4.3-6.5 4.7/768=34, 3.0/3369=25...(16) HZ PHE 92 - H LEU 93 far 4 71 5 - 5.3-7.5 H LEU 96 - H LEU 393 far 0 87 0 - 5.6-62.5 H PHE 50 - H LEU 93 far 0 78 0 - 6.6-11.3 HE22 GLN 107 - H LEU 93 far 0 89 0 - 6.7-13.7 HE22 GLN 59 - H LEU 393 far 0 100 0 - 9.0-56.6 QD PHE 92 - H LEU 393 far 0 100 0 - 9.0-40.1 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 1 out of 7 assignments used, quality = 0.46: QE PHE 47 + H LEU 93 OK 46 100 53 88 5.1-9.7 425/421=50, 2310/1173=27...(10) QE PHE 47 - H LEU 393 far 0 100 0 - 7.1-36.2 H ARG 103 - H LEU 93 far 0 97 0 - 7.5-10.5 HZ2 TRP 72 - H LEU 393 far 0 100 0 - 7.9-50.5 H ILE 100 - H LEU 93 far 0 100 0 - 8.6-11.0 HZ2 TRP 72 - H LEU 93 far 0 100 0 - 9.1-14.4 H GLU 67 - H LEU 93 far 0 81 0 - 9.2-18.4 Violated in 20 structures by 1.69 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 13 assignments used, quality = 0.98: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.0-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 73 98 83 90 3.3-5.6 3.6/421=53, 1863=35...(7) HA GLN 105 - H LEU 93 far 5 100 5 - 5.1-10.3 HA PRO 112 - H LEU 93 far 0 100 0 - 5.5-14.8 HA GLN 91 - H LEU 393 far 0 98 0 - 5.9-58.2 HB3 SER 111 - H LEU 93 far 0 92 0 - 6.6-18.7 HA PRO 112 - H LEU 393 far 0 100 0 - 6.9-52.4 QA GLY 106 - H LEU 393 far 0 65 0 - 7.5-39.4 QA GLY 106 - H LEU 93 far 0 65 0 - 7.8-12.2 HA PHE 92 - H LEU 393 far 0 93 0 - 7.9-58.1 HA GLN 59 - H LEU 393 far 0 76 0 - 9.1-54.2 HA GLN 59 - H LEU 93 far 0 76 0 - 9.3-17.2 HA GLN 105 - H LEU 393 far 0 100 0 - 9.5-55.1 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 5 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 94 + H LEU 93 OK 69 99 73 96 4.2-5.1 2.9/422=58, 1.8/3309=38...(14) HA LEU 84 - H LEU 93 far 0 95 0 - 6.4-14.2 HA2 GLY 94 - H LEU 393 far 0 99 0 - 6.6-61.6 HA LEU 93 - H LEU 393 far 0 100 0 - 7.1-60.8 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 5 assignments used, quality = 0.94: HB2 PHE 92 + H LEU 93 OK 94 98 100 96 1.8-4.4 3249=50, 429/421=47...(13) HD2 ARG 66 - H LEU 93 far 2 100 3 - 4.7-17.1 HB2 PHE 92 - H LEU 393 far 0 98 0 - 9.3-56.8 HD2 ARG 78 - H LEU 393 far 0 57 0 - 9.6-45.0 HD2 ARG 66 - H LEU 393 far 0 100 0 - 9.9-48.8 Violated in 1 structures by 0.04 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 4 assignments used, quality = 0.93: H LEU 96 + H ALA 95 OK 93 100 100 93 1.7-2.5 452=48, 3.7/1111=43...(16) QD PHE 92 - H ALA 95 far 7 93 8 - 4.6-6.4 QD PHE 92 - H ALA 395 far 0 93 0 - 4.8-42.8 H LEU 96 - H ALA 395 far 0 100 0 - 5.5-65.6 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.32: HE22 GLN 91 + H ALA 95 OK 32 100 33 97 4.1-9.7 1719/1111=83...(6) HE22 GLN 91 - H ALA 395 far 5 100 5 - 4.6-59.5 Violated in 19 structures by 1.94 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.94: HE22 GLN 101 + H ALA 95 OK 93 96 98 99 3.0-6.1 433/423=55, 3302/3.5=54...(15) HE21 GLN 91 + H ALA 95 OK 25 60 43 98 3.7-9.8 1.7/446=73, ~1719=54...(8) HE22 GLN 105 - H ALA 395 far 7 99 8 - 5.2-61.8 HE22 GLN 105 - H ALA 95 far 5 99 5 - 4.1-14.7 HE21 GLN 91 - H ALA 395 far 3 60 5 - 3.8-60.4 HE22 GLN 101 - H ALA 395 far 2 96 3 - 2.8-67.0 Violated in 3 structures by 0.12 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 2.7-2.9 3.0=100 HA LEU 87 - H ALA 395 far 0 92 0 - 8.1-56.3 HA ALA 95 - H ALA 395 far 0 95 0 - 8.4-66.6 HA CYS 49 - H ALA 95 far 0 85 0 - 9.0-11.7 HA LEU 87 - H ALA 95 far 0 92 0 - 9.1-14.5 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 9 assignments used, quality = 0.95: HA PHE 92 + H ALA 95 OK 86 99 90 96 3.2-6.1 3232/3.0=54, 3241=53...(10) HA GLN 91 + H ALA 95 OK 66 89 83 90 3.7-7.2 3220/3.5=44, 1860=37...(7) HA PHE 92 - H ALA 395 far 5 99 5 - 2.8-61.1 HA GLN 91 - H ALA 395 far 4 89 5 - 3.4-61.1 HA GLN 105 - H ALA 395 far 0 95 0 - 6.1-58.2 HA GLN 105 - H ALA 95 far 0 95 0 - 7.0-12.8 HA PRO 112 - H ALA 95 far 0 99 0 - 8.3-17.3 HA ILE 100 - H ALA 95 far 0 73 0 - 9.5-11.3 HA PRO 112 - H ALA 395 far 0 99 0 - 9.7-55.4 Violated in 5 structures by 0.17 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 7 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 98 99 100 99 2.7-3.6 3.5=87, 2.9/423=54...(17) HA LEU 93 + H ALA 95 OK 91 96 100 95 3.1-4.3 3.6/423=45, 3274/1111=36...(17) HA3 GLY 94 + H ALA 95 OK 73 73 100 99 2.6-3.5 3.5=87, 2.9/423=54...(14) HA LEU 93 - H ALA 395 far 0 96 0 - 5.7-63.8 HA3 GLY 94 - H ALA 395 far 0 73 0 - 5.9-66.1 HA2 GLY 94 - H ALA 395 far 0 99 0 - 7.2-64.7 HA LEU 62 - H ALA 95 far 0 89 0 - 7.4-10.1 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 22 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.6-2.8 3.0=100 HA GLN 105 - H LEU 89 far 4 73 5 - 4.6-16.3 QA GLY 106 - H GLN 401 far 0 87 0 - 5.7-43.3 HA ALA 116 - H LEU 389 far 0 71 0 - 6.2-54.7 HA LEU 89 - H GLN 101 far 0 77 0 - 6.5-10.9 HA GLN 82 - H LEU 389 far 0 100 0 - 6.5-52.4 HA GLN 91 - H LEU 89 far 0 83 0 - 6.7-7.5 QA GLY 106 - H LEU 89 far 0 100 0 - 7.0-15.8 HA GLN 82 - H LEU 89 far 0 100 0 - 7.1-11.4 HA GLN 91 - H LEU 389 far 0 83 0 - 7.6-56.2 HA ALA 116 - H GLN 101 far 0 56 0 - 7.7-14.4 HA ALA 115 - H LEU 389 far 0 95 0 - 7.8-51.4 HA GLN 105 - H GLN 101 far 0 58 0 - 7.8-10.0 HA GLN 59 - H LEU 89 far 0 99 0 - 8.1-21.2 HA ALA 115 - H LEU 89 far 0 95 0 - 8.1-18.6 QA GLY 106 - H GLN 101 far 0 87 0 - 8.2-10.9 QA GLY 106 - H LEU 389 far 0 100 0 - 8.3-37.7 HA ALA 116 - H LEU 89 far 0 71 0 - 8.4-17.2 HA ALA 115 - H GLN 101 far 0 78 0 - 9.0-13.9 HA LEU 89 - H LEU 389 far 0 93 0 - 9.1-57.3 HA GLN 105 - H GLN 401 far 0 58 0 - 9.3-59.3 HA GLN 91 - H GLN 101 far 0 66 0 - 9.8-12.0 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 6 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 1.7-2.5 445=100, 1111/3.7=47...(16) HE21 GLN 101 + H LEU 96 OK 87 100 93 94 1.7-6.4 1194/1183=29...(19) HE21 GLN 101 - H LEU 396 far 5 100 5 - 2.1-67.6 H ALA 95 - H LEU 396 far 0 100 0 - 5.5-65.6 H GLY 57 - H LEU 96 far 0 100 0 - 9.0-11.9 H GLY 57 - H LEU 396 far 0 100 0 - 9.0-65.1 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 = 0.99: H GLU 99 + H GLN 101 OK 99 100 100 100 3.3-4.7 466=80, 3.6/3438=71...(7) H GLU 99 - H GLN 401 far 0 100 0 - 6.7-70.4 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 13 assignments used, quality = 1.00: H ILE 100 + H GLN 101 OK 98 100 100 99 1.7-2.7 231=51, 3.0/474=39...(19) H ARG 103 + H GLN 101 OK 85 97 95 92 3.7-4.5 231=43, 242/1793=30...(16) QE PHE 47 - H LEU 89 far 0 87 0 - 4.7-9.6 QE PHE 47 - H LEU 389 far 0 87 0 - 5.4-34.5 H ARG 103 - H GLN 401 far 0 97 0 - 5.9-65.0 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 6.1-48.6 H ILE 100 - H GLN 401 far 0 100 0 - 6.4-68.1 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 6.6-11.4 H GLU 67 - H LEU 89 far 0 64 0 - 8.5-19.6 H GLU 67 - H LEU 389 far 0 64 0 - 9.4-46.7 H TRP 72 - H LEU 389 far 0 64 0 - 9.7-43.1 H ARG 103 - H LEU 89 far 0 82 0 - 9.7-14.1 H TRP 72 - H LEU 89 far 0 64 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 3 out of 9 assignments used, quality = 0.95: HA3 GLY 94 + HE21 GLN 101 OK 77 90 90 95 1.9-5.3 3306/1.7=41, 3307=36...(14) HA LEU 93 + HE21 GLN 101 OK 70 83 90 94 2.1-5.7 3.0/1199=33...(18) HA2 GLY 94 + HE21 GLN 101 OK 26 92 30 95 3.5-6.6 3302/1.7=44, ~3306=34...(15) HA VAL 104 - HE21 GLN 101 far 4 71 5 - 4.5-12.0 HA3 GLY 94 - HE21 GLN 401 far 2 90 3 - 4.0-68.1 HA LEU 93 - HE21 GLN 401 far 2 83 3 - 3.3-65.6 HA2 GLY 94 - HE21 GLN 401 far 0 92 0 - 5.2-66.9 HA VAL 104 - HE21 GLN 401 far 0 71 0 - 7.1-60.8 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 9.2-15.4 Violated in 3 structures by 0.22 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 3 out of 8 assignments used, quality = 0.98: HA3 GLY 94 + HE22 GLN 101 OK 82 90 95 96 1.9-4.7 1.8/3302=53, 3306=48...(10) HA LEU 93 + HE22 GLN 101 OK 68 83 88 95 2.1-5.8 455/1.7=32, 3.6/433=31...(13) HA2 GLY 94 + HE22 GLN 101 OK 60 92 68 96 3.3-6.0 3302=52, 1.8/3306=50...(11) HA VAL 104 - HE22 GLN 101 far 7 71 10 - 2.9-12.2 HA LEU 93 - HE22 GLN 401 far 4 83 5 - 3.6-66.2 HA2 GLY 94 - HE22 GLN 401 far 2 92 3 - 4.3-67.5 HA3 GLY 94 - HE22 GLN 401 far 2 90 3 - 2.9-68.7 HA VAL 104 - HE22 GLN 401 far 0 71 0 - 7.2-61.4 Violated in 2 structures by 0.14 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.6-3.3 467=99, 1793/3.0=50...(16) H GLN 101 - H ALA 402 far 0 100 0 - 5.2-66.6 H GLY 127 - H ALA 102 far 0 96 0 - 8.8-22.7 H LEU 89 - H ALA 102 far 0 99 0 - 9.1-14.7 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 4 assignments used, quality = 1.00: H ILE 100 + H ALA 102 OK 96 100 100 96 3.7-4.4 230=48, 241/1214=41...(16) H ARG 103 + H ALA 102 OK 95 100 100 95 2.3-2.9 242/1795=57, 230=50...(16) H ARG 103 - H ALA 402 far 2 100 3 - 4.8-65.2 H ILE 100 - H ALA 402 far 0 100 0 - 5.3-68.4 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 5 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.9-3.5 3.6=100 HA GLU 41 - H LEU 396 far 0 60 0 - 8.0-54.3 HA ALA 95 - H LEU 396 far 0 100 0 - 8.1-67.8 HA PRO 38 - H LEU 396 far 0 68 0 - 9.3-46.9 HA LEU 87 - H LEU 396 far 0 100 0 - 9.8-57.3 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 7 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.6-2.9 3.0=100 HA LEU 96 - H LEU 396 far 5 99 5 - 5.1-67.4 HA GLU 90 - H LEU 96 far 0 76 0 - 5.7-9.3 HA GLU 90 - H LEU 396 far 0 76 0 - 7.5-64.0 HA ALA 42 - H LEU 396 far 0 100 0 - 7.7-54.5 HA2 GLY 39 - H LEU 396 far 0 100 0 - 8.4-48.8 HA GLU 85 - H LEU 96 far 0 95 0 - 9.2-16.0 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 9 assignments used, quality = 0.99: HA3 GLY 94 + H LEU 96 OK 84 90 100 92 3.8-4.3 3.5/445=63, 2.9/432=30...(8) HA2 GLY 94 + H LEU 96 OK 83 92 100 91 4.2-5.1 3.5/445=63, 2.9/432=30...(8) HA LEU 93 + H LEU 96 OK 82 83 100 99 2.6-4.9 3332/1188=48...(15) HA LEU 93 - H LEU 396 far 2 83 3 - 5.1-64.8 HA3 GLY 94 - H LEU 396 far 0 90 0 - 6.5-67.3 HA VAL 104 - H LEU 96 far 0 71 0 - 6.6-12.8 HA2 GLY 94 - H LEU 396 far 0 92 0 - 7.8-66.0 HA LEU 62 - H LEU 96 far 0 98 0 - 8.1-12.7 HA VAL 104 - H LEU 396 far 0 71 0 - 9.4-60.1 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.62: HA GLN 101 + H LEU 96 OK 62 100 63 100 3.7-6.7 3331/1188=74...(15) HA GLN 101 - H LEU 396 far 5 100 5 - 5.2-64.1 Violated in 16 structures by 1.03 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 2.4-5.1 4.8=100 HD3 PRO 97 - H LEU 396 far 10 100 10 - 4.1-67.0 QD ARG 103 - H LEU 96 far 0 97 0 - 7.6-12.3 HB2 PHE 50 - H LEU 96 far 0 68 0 - 8.7-12.4 QD ARG 103 - H LEU 396 far 0 97 0 - 8.8-46.6 Violated in 5 structures by 0.04 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 2.9=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.3-3.6 3.6=100 HA PRO 98 - H GLU 399 far 2 100 3 - 4.4-73.8 HA ARG 103 - H GLU 399 far 0 68 0 - 5.3-68.0 HA GLU 99 - H GLU 399 far 0 100 0 - 5.6-73.7 HA ALA 102 - H GLU 399 far 0 73 0 - 6.0-69.3 HA ALA 102 - H GLU 99 far 0 73 0 - 6.7-8.3 HA ARG 103 - H GLU 99 far 0 68 0 - 7.8-9.4 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 8 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 98 100 100 98 2.6-4.0 3.8/1190=68, 3445=66...(8) HD2 PRO 97 + H GLU 99 OK 65 83 88 90 4.7-6.7 3.6/1190=70, 3.0/1191=38...(7) HD2 PRO 40 - H GLU 399 far 5 99 5 - 5.6-52.3 HD2 PRO 97 - H GLU 399 far 4 83 5 - 6.1-72.3 HD3 PRO 98 - H GLU 399 far 0 100 0 - 6.9-76.1 HA GLU 54 - H GLU 99 far 0 99 0 - 7.1-14.6 QA GLY 128 - H GLU 99 far 0 100 0 - 8.2-21.3 HD3 PRO 58 - H GLU 99 far 0 76 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.3-4.7 453=100, 3438/3.6=79...(7) H GLN 101 - H GLU 399 far 2 100 3 - 6.7-70.4 H GLY 127 - H GLU 99 far 0 100 0 - 8.3-21.7 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 8 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.6-3.3 457=93, 3.0/1793=46...(15) H ALA 102 - H GLN 401 far 0 99 0 - 5.2-66.6 H GLY 106 - H GLN 401 far 0 78 0 - 7.2-60.7 H GLY 106 - H GLN 101 far 0 78 0 - 7.5-9.8 H GLY 106 - H LEU 89 far 0 62 0 - 7.7-16.1 H ALA 102 - H LEU 89 far 0 85 0 - 9.1-14.7 H GLY 106 - H LEU 389 far 0 62 0 - 9.5-54.5 H LEU 45 - H LEU 89 far 0 62 0 - 9.7-16.0 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 10 assignments used, quality = 0.96: H LEU 96 + H GLN 101 OK 85 100 85 100 5.0-6.5 462/2.9=66, 1188/1140=64...(14) QD PHE 92 + H LEU 89 OK 65 77 85 99 3.6-6.4 3200/3198=62, 142/4.4=52...(12) QD PHE 92 + H GLN 101 OK 33 93 38 95 5.6-8.6 148/1140=58, 153/1141=34...(13) H LEU 96 - H GLN 401 far 0 100 0 - 7.3-66.5 H LEU 96 - H LEU 89 far 0 87 0 - 7.8-11.7 QD PHE 92 - H GLN 401 far 0 93 0 - 8.1-43.8 HE22 GLN 59 - H LEU 89 far 0 70 0 - 9.4-21.3 H LEU 96 - H LEU 389 far 0 87 0 - 9.9-60.8 HE22 GLN 59 - H GLN 101 far 0 87 0 - 9.9-14.8 HE22 GLN 59 - H GLN 401 far 0 87 0 - 10.0-61.0 Violated in 9 structures by 0.08 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 3 out of 12 assignments used, quality = 0.99: HA PRO 98 + H GLN 101 OK 98 100 100 98 3.4-4.6 3438=67, 3433/2.9=38...(12) HA GLU 99 + H GLN 101 OK 29 96 35 87 4.5-5.5 2032=42, 2.9/453=35...(8) HA LEU 86 + H LEU 89 OK 22 51 58 74 3.1-6.8 3.6/366=28, 408/404=28...(5) HA PRO 98 - H GLN 401 far 5 100 5 - 3.9-69.8 HA GLU 99 - H GLN 401 far 0 96 0 - 5.8-69.6 HA GLU 76 - H LEU 389 far 0 44 0 - 6.3-45.3 HA ARG 103 - H GLN 101 far 0 85 0 - 6.6-7.2 HA LEU 86 - H LEU 389 far 0 51 0 - 6.7-53.5 HA ARG 103 - H GLN 401 far 0 85 0 - 6.8-63.9 HA GLU 76 - H LEU 89 far 0 44 0 - 8.9-20.3 HA LEU 118 - H GLN 101 far 0 60 0 - 8.9-11.0 HA ARG 103 - H LEU 389 far 0 68 0 - 10.0-57.6 Violated in 13 structures by 0.17 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 2 out of 27 assignments used, quality = 0.61: HA LEU 93 + H GLN 101 OK 37 65 78 74 3.8-6.3 3332/1140=37...(10) HA LEU 84 + H LEU 89 OK 37 74 75 67 3.8-8.5 3020/4.6=31, 3017/366=26...(5) HD3 PRO 112 - H LEU 89 poor 15 51 40 74 2.0-18.0 2.3/3811=36, 8234/4.2=25...(9) HD3 PRO 112 - H LEU 389 far 5 51 10 - 2.5-47.9 HA3 GLY 94 - H GLN 101 far 5 98 5 - 4.7-9.1 HA LEU 93 - H LEU 89 far 3 51 5 - 5.3-8.5 HA ARG 66 - H LEU 89 far 2 64 3 - 5.4-17.0 HA2 GLY 94 - H LEU 89 far 2 62 3 - 5.5-11.8 HA3 GLY 94 - H LEU 89 far 0 83 0 - 5.8-12.3 HA LEU 62 - H LEU 89 far 0 87 0 - 5.9-17.2 HA ARG 66 - H LEU 389 far 0 64 0 - 6.2-48.1 HA2 GLY 94 - H GLN 101 far 0 78 0 - 6.3-10.0 HA3 GLY 94 - H GLN 401 far 0 98 0 - 6.7-66.9 HA VAL 104 - H GLN 101 far 0 87 0 - 6.8-8.6 HA2 GLY 94 - H LEU 389 far 0 62 0 - 7.1-59.9 HA LYS 80 - H LEU 89 far 0 81 0 - 7.5-14.3 HA LEU 93 - H GLN 401 far 0 65 0 - 7.6-64.5 HA LEU 62 - H LEU 389 far 0 87 0 - 7.6-52.2 HA VAL 104 - H LEU 89 far 0 70 0 - 7.7-12.6 HA GLU 113 - H LEU 389 far 0 68 0 - 7.8-50.3 HA VAL 104 - H LEU 389 far 0 70 0 - 7.9-53.8 HA3 GLY 94 - H LEU 389 far 0 83 0 - 8.0-61.2 HA GLU 113 - H LEU 89 far 0 68 0 - 8.2-21.3 HA2 GLY 94 - H GLN 401 far 0 78 0 - 8.4-65.6 HA LEU 84 - H LEU 389 far 0 74 0 - 8.5-50.0 HA LEU 45 - H LEU 89 far 0 74 0 - 9.5-16.0 HD3 PRO 112 - H GLN 101 far 0 65 0 - 9.7-18.6 Violated in 11 structures by 0.34 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 0 100 0 - 6.0-63.9 HA GLN 101 - H LEU 89 far 0 87 0 - 6.0-11.4 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 8 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 99 3.7-5.7 3168/3.0=85...(9) HD2 ARG 66 - H LEU 389 far 2 97 3 - 5.9-46.8 HD2 ARG 66 - H LEU 89 far 2 97 3 - 6.4-18.3 HB2 PHE 92 - H GLN 101 far 0 87 0 - 6.8-11.0 HA CYS 69 - H LEU 89 far 0 90 0 - 7.1-15.1 HA CYS 69 - H LEU 389 far 0 90 0 - 8.6-45.2 HE2 LYS 80 - H LEU 89 far 0 85 0 - 9.3-17.0 HD2 ARG 66 - H GLN 101 far 0 81 0 - 9.3-20.7 Violated in 6 structures by 0.10 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 16 assignments used, quality = 0.97: HA ILE 100 + H GLN 101 OK 97 98 100 99 3.3-3.6 3.6=99 HA PRO 112 - H LEU 89 far 8 62 13 - 4.3-17.2 HB3 SER 111 - H LEU 89 far 6 84 8 - 4.0-21.2 HA PRO 112 - H LEU 389 far 3 62 5 - 3.9-50.6 HA GLN 105 - H LEU 89 far 2 49 5 - 4.6-16.3 HB3 SER 111 - H LEU 389 far 0 84 0 - 5.5-46.2 HA PHE 92 - H LEU 89 far 0 83 0 - 6.3-7.6 HA ILE 100 - H GLN 401 far 0 98 0 - 6.8-65.8 HA PHE 92 - H GLN 101 far 0 98 0 - 7.6-10.6 HA GLN 105 - H GLN 101 far 0 63 0 - 7.8-10.0 HA PRO 112 - H GLN 101 far 0 78 0 - 8.2-15.8 HD2 PRO 75 - H LEU 389 far 0 87 0 - 8.3-46.3 HA PHE 92 - H GLN 401 far 0 98 0 - 8.5-62.0 HD2 PRO 75 - H LEU 89 far 0 87 0 - 8.6-18.7 HB3 SER 79 - H LEU 89 far 0 86 0 - 8.9-17.5 HA GLN 105 - H GLN 401 far 0 63 0 - 9.3-59.3 Violated in 17 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 1.7-5.5 656/1194=76, 4089/3.5=69...(18) HA GLN 101 - HE21 GLN 401 far 2 100 3 - 2.1-64.9 Violated in 13 structures by 0.32 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 11 assignments used, quality = 0.82: HA PRO 98 + HE21 GLN 101 OK 82 100 83 100 2.4-7.1 3436=86, 478/1.7=78...(8) HA PRO 98 - HE21 GLN 401 far 5 100 5 - 5.6-70.8 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 6.7-9.3 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 6.8-11.6 HA ARG 103 - HE21 GLN 401 far 0 85 0 - 7.3-64.8 HA GLU 99 - HE21 GLN 401 far 0 96 0 - 8.2-70.6 HA GLU 76 - HE21 GLN 401 far 0 57 0 - 8.5-52.5 HA PHE 50 - HE21 GLN 101 far 0 78 0 - 9.5-16.2 HA LEU 86 - HE21 GLN 101 far 0 65 0 - 9.7-14.4 HA LEU 86 - HE21 GLN 401 far 0 65 0 - 9.7-60.7 HA LEU 118 - HE21 GLN 101 far 0 60 0 - 9.9-15.2 Violated in 12 structures by 0.62 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 2.6-6.1 475/1.7=87, 656/1203=78...(17) HA GLN 101 - HE22 GLN 401 far 5 96 5 - 2.3-65.5 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 8.2-56.8 HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 8.4-15.8 Violated in 15 structures by 0.64 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 11 assignments used, quality = 0.81: HA PRO 98 + HE22 GLN 101 OK 81 100 83 99 3.8-7.8 476/1.7=82, 4094/3.5=52...(6) HA PRO 98 - HE22 GLN 401 far 2 100 3 - 5.7-71.4 HA ARG 103 - HE22 GLN 101 far 2 85 3 - 6.1-12.0 HA ARG 103 - HE22 GLN 401 far 0 85 0 - 6.7-65.3 HA GLU 76 - HE22 GLN 401 far 0 57 0 - 7.8-52.9 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.1-10.2 HA LEU 86 - HE22 GLN 101 far 0 65 0 - 8.7-15.7 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 8.8-14.8 HA LEU 86 - HE22 GLN 401 far 0 65 0 - 8.9-61.2 HA LEU 118 - HE22 GLN 101 far 0 60 0 - 9.0-15.7 HA GLU 99 - HE22 GLN 401 far 0 96 0 - 9.2-71.1 Violated in 13 structures by 0.70 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 poor 13 97 23 58 3.0-6.1 3.5/3302=13, 3.5/3306=13...(11) H ALA 95 - HE22 GLN 401 far 2 97 3 - 2.8-67.0 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 4.7-69.1 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 - 2.3-11.2 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 4.7-69.1 HE22 GLN 105 - HE21 GLN 401 far 0 81 0 - 5.0-64.0 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 4 assignments used, quality = 0.97: H GLN 101 + HE21 GLN 101 OK 97 100 98 100 3.4-5.7 4109/1194=75, 2.9/475=68...(17) H GLN 101 - HE21 GLN 401 far 2 100 3 - 3.0-67.4 H LEU 89 - HE21 GLN 101 far 0 99 0 - 7.6-12.1 H LEU 89 - HE21 GLN 401 far 0 99 0 - 9.5-61.5 Violated in 4 structures by 0.19 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 4.0-5.9 481/1.7=95, 4109/1203=87...(15) H GLN 101 - HE22 GLN 401 far 5 100 5 - 4.3-68.0 H LEU 89 - HE22 GLN 101 far 0 99 0 - 7.1-13.2 H LEU 89 - HE22 GLN 401 far 0 99 0 - 9.0-62.1 H ALA 116 - HE22 GLN 101 far 0 100 0 - 10.0-18.1 Violated in 12 structures by 0.17 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 7 68 10 - 5.4-7.8 HA PRO 97 - H ALA 402 far 3 68 5 - 4.2-70.9 HA HIS 51 - H ALA 102 far 0 92 0 - 7.1-16.0 Violated in 19 structures by 2.53 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 3 out of 7 assignments used, quality = 1.00: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 59 83 93 77 2.4-5.3 3438/467=26, 3437=24...(9) HA GLU 99 + H ALA 102 OK 53 97 75 72 4.1-5.2 2033=39, 2032/467=24...(8) HA ALA 102 - H ALA 402 far 5 98 5 - 3.4-65.4 HA GLU 99 - H ALA 402 far 5 97 5 - 3.9-69.9 HA PRO 98 - H ALA 402 far 4 83 5 - 3.0-70.0 HA PHE 50 - H ALA 102 far 0 100 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HA GLN 101 - H ALA 402 far 0 96 0 - 5.9-64.1 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.7-13.7 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 11 assignments used, quality = 0.94: H ARG 103 + H VAL 104 OK 94 97 100 96 2.4-3.1 495/637=32, 226=31...(18) H ILE 100 - H VAL 104 far 0 100 0 - 4.8-7.2 H TRP 72 - H GLU 341 far 0 62 0 - 5.0-37.1 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 5.5-12.7 H TRP 72 - H GLU 41 far 0 62 0 - 6.8-14.3 H ILE 100 - H GLU 341 far 0 84 0 - 7.5-52.5 H ARG 103 - H GLU 341 far 0 80 0 - 7.6-49.1 HZ2 TRP 72 - H GLU 341 far 0 85 0 - 8.6-39.9 H ILE 100 - H VAL 404 far 0 100 0 - 8.6-64.3 QE PHE 47 - H GLU 41 far 0 85 0 - 8.6-14.6 H ARG 103 - H VAL 404 far 0 97 0 - 9.4-61.2 Violated in 1 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.1-4.5 491=99, 1233/4.0=50...(11) HE21 GLN 107 - H ARG 108 poor 15 73 20 - 4.1-7.0 H SER 111 - H ARG 108 far 7 99 8 - 3.8-8.4 Violated in 12 structures by 0.35 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 12 assignments used, quality = 0.97: HA VAL 104 + HE22 GLN 107 OK 97 100 98 100 1.9-4.5 489/1.7=78, 3588/2.7=62...(13) HD3 PRO 112 - HE22 GLN 107 far 0 100 0 - 6.1-14.6 HA3 GLY 94 - HE22 GLN 107 far 0 95 0 - 6.5-17.8 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 6.8-14.5 HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 7.0-12.7 HA LEU 62 - HE22 GLN 107 far 0 83 0 - 7.6-17.4 HA LYS 80 - HE22 GLN 107 far 0 97 0 - 7.7-24.0 HA3 GLY 94 - HE22 GLN 407 far 0 95 0 - 7.9-56.3 HA ARG 66 - HE22 GLN 107 far 0 100 0 - 8.3-18.3 HA LYS 80 - HE22 GLN 407 far 0 97 0 - 8.3-48.3 HD2 PRO 97 - HE22 GLN 107 far 0 89 0 - 9.7-16.7 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 9.8-20.3 Violated in 1 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 12 assignments used, quality = 0.97: HA VAL 104 + HE21 GLN 107 OK 97 100 98 100 2.0-5.7 488/1.7=75, 3588/2.7=60...(14) HA3 GLY 94 - HE21 GLN 107 far 2 99 3 - 4.9-18.1 HD3 PRO 112 - HE21 GLN 107 far 2 96 3 - 5.8-13.0 HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 6.4-13.8 HA LEU 62 - HE21 GLN 107 far 0 95 0 - 6.5-19.0 HA GLU 113 - HE21 GLN 107 far 0 100 0 - 6.7-16.0 HA LYS 80 - HE21 GLN 107 far 0 100 0 - 7.0-22.9 HA ARG 66 - HE21 GLN 107 far 0 99 0 - 7.7-18.8 HA LYS 80 - HE21 GLN 407 far 0 100 0 - 7.8-48.3 HA3 GLY 94 - HE21 GLN 407 far 0 99 0 - 8.4-57.6 HD2 PRO 97 - HE21 GLN 107 far 0 73 0 - 9.2-16.4 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 9.8-20.9 Violated in 8 structures by 0.26 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 86 2.3-3.0 4.7=59, 4.6/509=29...(5) H LEU 84 - H GLN 107 far 0 65 0 - 6.1-19.0 H LEU 84 - H GLN 407 far 0 65 0 - 6.7-47.3 H ALA 102 - H GLN 107 far 0 99 0 - 8.5-10.4 H ALA 102 - H GLN 407 far 0 99 0 - 9.7-58.2 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 = 0.96: H ARG 108 + H GLN 107 OK 96 99 100 96 2.1-4.5 487=81, 4.0/1233=43...(10) H LEU 84 - H GLN 107 far 0 71 0 - 6.1-19.0 H LEU 84 - H GLN 407 far 0 71 0 - 6.7-47.3 H ARG 78 - H GLN 107 far 0 100 0 - 6.9-27.0 H ARG 78 - H GLN 407 far 0 100 0 - 9.0-45.1 Violated in 18 structures by 0.54 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.3-3.0 4.7=100 HE21 GLN 107 + H GLY 106 OK 51 73 90 77 3.1-6.6 3611/2.5=32, 6.9/490=32...(5) H SER 111 - H GLY 106 far 0 99 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-3.0 4.6=100 H GLN 105 - H GLY 406 far 0 99 0 - 9.8-55.8 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 2.3-3.0 637=100, 3.3/1219=43...(13) H ALA 115 - H GLN 105 far 0 73 0 - 7.8-10.6 H GLU 41 - H GLN 405 far 0 99 0 - 8.3-45.8 H GLY 121 - H GLN 105 far 0 100 0 - 8.8-12.4 H LEU 73 - H GLN 405 far 0 81 0 - 9.8-44.7 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 6 assignments used, quality = 0.85: H ARG 103 + H GLN 105 OK 85 87 100 98 3.6-4.7 486/637=73, 3.6/513=57...(8) H ILE 100 - H GLN 105 far 0 95 0 - 7.0-9.1 QE PHE 47 - H GLN 105 far 0 99 0 - 8.9-15.3 H ILE 100 - H GLN 405 far 0 95 0 - 9.0-63.3 H ARG 103 - H GLN 405 far 0 87 0 - 9.3-60.1 HZ2 TRP 72 - H GLN 405 far 0 97 0 - 9.7-49.3 Violated in 7 structures by 0.08 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.97: HA ALA 102 + HE21 GLN 105 OK 97 100 98 100 1.9-4.7 1591=92, 1587/3.9=73...(10) HA PRO 98 - HE21 GLN 105 far 9 63 15 - 4.3-8.8 HA ALA 102 - HE21 GLN 405 far 5 100 5 - 3.1-62.3 HA PRO 98 - HE21 GLN 405 far 2 63 3 - 5.6-66.9 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 7.3-10.6 HA GLU 99 - HE21 GLN 405 far 0 87 0 - 7.8-66.8 HA PHE 50 - HE21 GLN 105 far 0 99 0 - 8.1-21.3 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 102 + HE22 GLN 105 OK 96 98 98 100 2.4-6.1 496/1.7=84, 1587/3.9=77...(9) HA PRO 98 - HE22 GLN 105 poor 5 83 25 25 4.5-10.1 4094/1229=16...(3) HA ALA 102 - HE22 GLN 405 far 5 98 5 - 4.2-61.7 HA PRO 98 - HE22 GLN 405 far 2 83 3 - 5.7-66.3 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 7.5-11.8 HA PHE 50 - HE22 GLN 105 far 0 100 0 - 8.7-22.2 HA GLU 99 - HE22 GLN 405 far 0 97 0 - 9.1-66.2 Violated in 2 structures by 0.11 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.1-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 3.0=100 HA PRO 75 - H ARG 408 far 5 98 5 - 4.3-45.0 HA PRO 75 - H ARG 108 far 0 98 0 - 5.7-24.9 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 5 assignments used, quality = 0.00: HA ARG 74 - H ARG 408 far 5 98 5 - 4.8-48.5 HA ARG 74 - H ARG 108 far 0 98 0 - 5.4-24.3 HD2 PRO 112 - H ARG 108 far 0 99 0 - 6.5-13.1 HA ALA 102 - H ARG 108 far 0 98 0 - 8.9-12.5 HA PRO 98 - H ARG 408 far 0 83 0 - 9.6-57.4 Violated in 20 structures by 3.28 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 13 assignments used, quality = 0.38: HD2 PRO 75 + H ARG 108 OK 38 95 40 99 4.0-24.4 2691/3.0=67, 1.8/502=61...(10) HA GLN 105 - H ARG 108 poor 7 95 28 26 4.1-8.2 527/491=26 HA PRO 112 - H ARG 108 far 5 99 5 - 4.5-12.7 HD2 PRO 75 - H ARG 408 far 5 95 5 - 4.4-47.8 HA GLN 91 - H ARG 108 far 2 89 3 - 5.3-19.7 HB3 SER 79 - H ARG 108 far 0 97 0 - 5.8-27.1 HB3 SER 111 - H ARG 108 far 0 99 0 - 6.5-11.5 HA GLN 91 - H ARG 408 far 0 89 0 - 7.5-49.2 HB3 SER 79 - H ARG 408 far 0 97 0 - 8.1-44.2 HA GLN 71 - H ARG 408 far 0 99 0 - 9.2-50.6 HA ILE 100 - H ARG 108 far 0 73 0 - 9.4-15.0 QA GLY 127 - H ARG 108 far 0 85 0 - 9.9-24.8 HB3 SER 111 - H ARG 408 far 0 99 0 - 9.9-49.1 Violated in 19 structures by 6.07 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.75: HD2 PRO 109 + H ARG 108 OK 75 78 100 95 1.9-4.1 4.8=53, 1.8/3709=51...(9) HA MET 83 - H ARG 408 far 0 76 0 - 5.9-41.6 HA ARG 70 - H ARG 408 far 0 76 0 - 6.1-47.5 HA MET 83 - H ARG 108 far 0 76 0 - 6.8-16.8 HA ARG 70 - H ARG 108 far 0 76 0 - 7.8-21.5 Violated in 2 structures by 0.01 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 1 out of 8 assignments used, quality = 0.39: HD3 PRO 75 + H ARG 108 OK 39 71 55 99 4.8-22.9 3620/3.0=79, 1.8/500=77...(7) QD ARG 74 - H ARG 408 far 10 99 10 - 2.3-33.7 QD ARG 74 - H ARG 108 far 10 99 10 - 3.5-23.9 HD3 PRO 75 - H ARG 408 far 7 71 10 - 5.8-46.2 HD2 ARG 70 - H ARG 408 far 4 71 5 - 4.7-50.0 HD2 ARG 70 - H ARG 108 far 0 71 0 - 8.1-23.7 HD2 ARG 44 - H ARG 108 far 0 83 0 - 8.6-23.4 HD2 ARG 44 - H ARG 408 far 0 83 0 - 8.8-44.1 Violated in 20 structures by 5.98 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 3 out of 12 assignments used, quality = 0.97: QA GLY 106 + HE22 GLN 107 OK 91 100 100 91 2.1-5.9 ~1232=47, 506/1.7=47...(8) HA ALA 115 + HE22 GLN 107 OK 40 95 60 71 4.4-8.3 3942/3919=41...(5) HA GLN 105 + HE22 GLN 107 OK 35 73 63 75 2.2-7.4 2.9/512=64, 506/1.7=18...(4) HA ALA 116 - HE22 GLN 107 far 4 71 5 - 5.1-11.2 HA GLN 82 - HE22 GLN 407 far 2 100 3 - 5.3-47.8 HA LEU 89 - HE22 GLN 107 far 0 93 0 - 6.3-14.2 QA GLY 127 - HE22 GLN 107 far 0 87 0 - 6.3-20.9 HA GLN 82 - HE22 GLN 107 far 0 100 0 - 6.8-20.8 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 7.3-12.1 HA GLN 59 - HE22 GLN 107 far 0 99 0 - 8.0-22.4 HA GLN 91 - HE22 GLN 107 far 0 83 0 - 8.7-18.8 HA GLN 91 - HE22 GLN 407 far 0 83 0 - 9.6-51.1 Violated in 2 structures by 0.03 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 3.1-5.7 508/1.7=91, 5.4=80...(6) HA ARG 108 + HE22 GLN 107 OK 31 87 48 76 4.5-8.7 ~1245=43, 468/4.0=30...(5) HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 7.8-13.9 HA LEU 122 - HE22 GLN 107 far 0 76 0 - 7.9-11.7 HA PRO 75 - HE22 GLN 107 far 0 90 0 - 9.4-24.9 HA PRO 75 - HE22 GLN 407 far 0 90 0 - 9.6-47.0 Violated in 4 structures by 0.05 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 74 - HE21 GLN 407 far 5 90 5 - 6.5-32.1 HD2 ARG 70 - HE21 GLN 407 far 0 89 0 - 8.3-48.4 QD ARG 74 - HE21 GLN 107 far 0 90 0 - 8.8-25.5 HD3 PRO 97 - HE21 GLN 107 far 0 71 0 - 9.3-15.9 HA LEU 73 - HE21 GLN 407 far 0 73 0 - 9.7-43.2 Violated in 20 structures by 5.27 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 3 out of 13 assignments used, quality = 0.93: QA GLY 106 + HE21 GLN 107 OK 85 100 90 94 1.9-7.0 4.4/508=51, ~1232=45...(8) HA GLN 105 + HE21 GLN 107 OK 32 89 48 77 1.9-7.9 ~512=44, 4.9/1240=21...(6) HA ALA 115 + HE21 GLN 107 OK 28 83 60 57 3.6-10.1 3942/3920=28...(4) HA LEU 89 - HE21 GLN 107 far 4 81 5 - 5.0-14.6 HA PRO 112 - HE21 GLN 107 far 4 76 5 - 3.1-11.6 HA GLN 82 - HE21 GLN 107 far 2 100 3 - 6.1-20.7 HA GLN 82 - HE21 GLN 407 far 2 100 3 - 6.2-48.8 QA GLY 127 - HE21 GLN 107 far 2 97 3 - 5.5-20.2 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 6.6-13.3 HA GLN 91 - HE21 GLN 107 far 0 95 0 - 7.7-18.6 HA GLN 59 - HE21 GLN 107 far 0 100 0 - 7.7-23.8 HA GLN 91 - HE21 GLN 407 far 0 95 0 - 8.9-52.3 HA ARG 46 - HE21 GLN 107 far 0 73 0 - 9.6-26.5 Violated in 5 structures by 0.05 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 1 out of 8 assignments used, quality = 0.57: HA ARG 103 + HE21 GLN 107 OK 57 100 73 78 3.4-9.1 3570/489=45, 4.4/1240=25...(7) HA LEU 118 - HE21 GLN 107 poor 20 99 20 - 4.2-10.5 HA PRO 98 - HE21 GLN 407 far 0 73 0 - 7.1-60.8 HA LEU 86 - HE21 GLN 107 far 0 100 0 - 8.2-16.3 HA GLU 76 - HE21 GLN 407 far 0 99 0 - 8.6-49.1 HA GLU 76 - HE21 GLN 107 far 0 99 0 - 8.7-27.3 HA LEU 86 - HE21 GLN 407 far 0 100 0 - 9.5-50.1 HA PRO 98 - HE21 GLN 107 far 0 73 0 - 9.8-16.3 Violated in 10 structures by 1.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 107 + HE21 GLN 107 OK 95 99 98 98 3.9-5.7 1424/2.7=67, 5.4=57...(6) HA ARG 108 - HE21 GLN 107 poor 20 87 23 - 4.6-8.7 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 7.7-14.2 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 8.3-12.8 HA PRO 75 - HE21 GLN 107 far 0 90 0 - 9.6-23.6 Violated in 17 structures by 0.49 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.97: H GLN 105 + H GLN 107 OK 97 99 100 98 4.0-5.2 3.6/528=74, 4.6/490=63...(8) Violated in 3 structures by 0.02 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 5 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 5 90 5 - 1.9-13.3 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 5.0-17.2 H PHE 50 - HE21 GLN 107 far 0 99 0 - 6.6-21.8 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 7.6-23.3 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 = 0.70: H GLN 105 + HE22 GLN 107 OK 70 92 88 87 3.5-6.7 3.6/488=68, 4.6/1243=25...(7) H SER 79 - HE22 GLN 107 far 0 83 0 - 7.2-25.4 H SER 79 - HE22 GLN 407 far 0 83 0 - 9.4-46.3 Violated in 15 structures by 0.71 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.1-4.4 1594=69, 1587/1216=63...(10) HA PRO 98 - H GLN 405 far 0 83 0 - 6.3-64.9 HA ALA 102 - H GLN 405 far 0 98 0 - 6.4-60.3 HA PRO 98 - H GLN 105 far 0 83 0 - 6.6-9.5 HA GLU 99 - H GLN 405 far 0 97 0 - 8.0-64.8 HD2 PRO 112 - H GLN 105 far 0 99 0 - 8.1-14.4 HA GLU 99 - H GLN 105 far 0 97 0 - 8.3-10.7 HA ARG 74 - H GLN 405 far 0 98 0 - 9.8-45.5 HA ARG 74 - H GLN 105 far 0 98 0 - 9.9-25.1 Violated in 16 structures by 0.24 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 2 out of 16 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.6-2.9 2.9=100 QA GLY 106 + H GLN 105 OK 40 65 93 66 4.4-4.8 4.5/1216=34, 2.9/509=26...(6) HA PRO 112 - H GLN 105 far 0 100 0 - 5.4-11.3 HA GLN 91 - H GLN 105 far 0 98 0 - 5.8-14.0 HB3 SER 79 - H GLN 105 far 0 87 0 - 6.6-27.9 QA GLY 121 - H GLN 105 far 0 100 0 - 8.1-12.2 HD2 PRO 75 - H GLN 105 far 0 81 0 - 8.2-24.6 HA PHE 92 - H GLN 105 far 0 93 0 - 8.7-12.0 QA GLY 106 - H GLN 405 far 0 65 0 - 8.9-38.9 QA GLY 127 - H GLN 105 far 0 97 0 - 9.0-20.4 HA GLN 82 - H GLN 105 far 0 68 0 - 9.1-20.9 HB3 SER 111 - H GLN 105 far 0 92 0 - 9.3-14.3 HA GLN 82 - H GLN 405 far 0 68 0 - 9.3-53.1 HA GLN 91 - H GLN 405 far 0 98 0 - 9.3-56.9 HD2 PRO 75 - H GLN 405 far 0 81 0 - 9.5-47.4 HA GLN 105 - H GLN 405 far 0 100 0 - 9.9-54.3 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 9 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.4-3.6 3.6=100 HA3 GLY 94 - H GLN 405 far 2 95 3 - 4.8-62.0 HA3 GLY 94 - H GLN 105 far 0 95 0 - 5.5-11.9 HA LYS 80 - H GLN 105 far 0 97 0 - 6.5-23.1 HD3 PRO 112 - H GLN 105 far 0 100 0 - 6.6-13.6 HD2 PRO 97 - H GLN 105 far 0 89 0 - 7.7-11.8 HD2 PRO 97 - H GLN 405 far 0 89 0 - 8.4-63.5 HA2 GLY 110 - H GLN 105 far 0 87 0 - 8.9-15.1 HA GLU 113 - H GLN 105 far 0 100 0 - 9.9-14.4 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 3 assignments used, quality = 0.79: HA GLN 101 + H GLN 105 OK 79 85 95 98 3.2-5.9 738/637=66, 4.9/513=45...(7) HD3 PRO 109 - H GLN 105 poor 11 85 28 46 4.7-8.8 3597/1219=29, 529/509=13 HA GLN 101 - H GLN 405 far 0 85 0 - 8.2-59.0 Violated in 8 structures by 0.19 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 13 assignments used, quality = 0.82: HA GLN 105 + HE21 GLN 105 OK 82 83 100 99 2.9-5.8 460/2.9=76, 520/1.7=66...(7) HA GLN 105 - HE21 GLN 405 far 4 83 5 - 5.6-56.3 HA PHE 92 - HE21 GLN 105 far 2 100 3 - 6.1-15.0 HA GLN 91 - HE21 GLN 105 far 2 73 3 - 1.9-17.0 HA GLN 91 - HE21 GLN 405 far 2 73 3 - 6.1-58.7 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.0-9.5 QA GLY 121 - HE21 GLN 105 far 0 89 0 - 7.1-15.5 HA ILE 100 - HE21 GLN 405 far 0 89 0 - 7.6-63.1 HB3 SER 79 - HE21 GLN 105 far 0 100 0 - 7.7-29.0 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 8.0-23.1 HA PHE 92 - HE21 GLN 405 far 0 100 0 - 8.4-59.2 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 8.6-14.2 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 9.7-54.3 Violated in 4 structures by 0.10 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 3 assignments used, quality = 0.00: HD3 PRO 40 - HE21 GLN 405 far 0 100 0 - 7.4-44.0 HA VAL 88 - HE21 GLN 105 far 0 87 0 - 7.9-17.8 HA VAL 88 - HE21 GLN 405 far 0 87 0 - 9.0-56.5 Violated in 20 structures by 5.67 A. Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 - HE21 GLN 105 far 0 99 0 - 8.0-16.2 Violated in 20 structures by 7.68 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 13 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.6-6.0 460/2.9=91, 517/1.7=90...(7) HA GLN 91 - HE22 GLN 105 far 9 89 10 - 2.4-18.6 HA GLN 105 - HE22 GLN 405 far 5 95 5 - 4.7-55.7 HA GLN 91 - HE22 GLN 405 far 4 89 5 - 4.4-58.2 HA PHE 92 - HE22 GLN 105 far 2 99 3 - 5.7-16.6 HA PHE 92 - HE22 GLN 405 far 0 99 0 - 7.0-58.7 QA GLY 121 - HE22 GLN 105 far 0 97 0 - 7.1-16.3 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.3-10.4 HA ILE 100 - HE22 GLN 405 far 0 73 0 - 8.2-62.6 HB3 SER 79 - HE22 GLN 105 far 0 97 0 - 8.4-29.2 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 8.8-24.4 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 9.2-53.7 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 9.2-15.5 Violated in 15 structures by 0.34 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 7 assignments used, quality = 0.27: HA LEU 93 + HE22 GLN 105 OK 27 97 30 92 4.6-12.6 881/1231=71, 4.0/1230=71 HA2 GLY 94 - HE22 GLN 105 far 9 92 10 - 3.4-14.2 HA2 GLY 94 - HE22 GLN 405 far 7 92 8 - 4.8-62.1 HA LEU 93 - HE22 GLN 405 far 5 97 5 - 5.4-61.0 HA VAL 88 - HE22 GLN 405 far 0 68 0 - 7.5-55.9 HA VAL 88 - HE22 GLN 105 far 0 68 0 - 8.1-19.2 HA LEU 84 - HE22 GLN 105 far 0 81 0 - 8.8-22.8 Violated in 20 structures by 2.55 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 9 assignments used, quality = 0.91: HA ALA 102 + H GLY 106 OK 91 98 95 97 3.8-7.2 1587/4.0=77, 513/4.6=66...(4) HA PRO 98 - H GLY 406 far 4 83 5 - 4.5-64.1 HA ALA 102 - H GLY 406 far 0 98 0 - 7.4-59.5 HA GLU 99 - H GLY 406 far 0 97 0 - 7.5-64.0 HA PRO 98 - H GLY 106 far 0 83 0 - 8.2-11.3 HA ARG 74 - H GLY 406 far 0 98 0 - 8.5-44.5 HA GLU 99 - H GLY 106 far 0 97 0 - 9.0-12.8 HD2 PRO 112 - H GLY 106 far 0 99 0 - 9.7-14.9 HA ARG 74 - H GLY 106 far 0 98 0 - 10.0-26.7 Violated in 6 structures by 0.23 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 12 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 HB3 SER 79 - H GLY 106 far 2 71 3 - 4.8-28.3 HA PRO 112 - H GLY 106 far 0 99 0 - 6.7-12.8 HA GLN 91 - H GLY 106 far 0 100 0 - 7.3-16.5 QA GLY 127 - H GLY 106 far 0 100 0 - 7.3-20.3 HA GLN 82 - H GLY 406 far 0 85 0 - 7.8-52.1 QA GLY 121 - H GLY 106 far 0 100 0 - 7.8-12.8 HD2 PRO 75 - H GLY 106 far 0 63 0 - 8.1-25.6 HA GLN 82 - H GLY 106 far 0 85 0 - 8.3-21.6 HD2 PRO 75 - H GLY 406 far 0 63 0 - 8.7-46.5 HA GLN 91 - H GLY 406 far 0 100 0 - 8.7-55.9 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 1 out of 9 assignments used, quality = 0.70: HA VAL 104 + H GLY 106 OK 70 85 100 83 3.2-4.4 528/490=76, ~3609=20, 489/492=9 HA LYS 80 - H GLY 106 poor 14 68 20 - 4.8-23.2 QA GLY 128 - H GLY 106 far 4 78 5 - 6.2-23.2 HA3 GLY 94 - H GLY 406 far 3 63 5 - 5.8-61.1 HA GLU 81 - H GLY 106 lone 0 89 25 1 5.3-23.4 HA3 GLY 94 - H GLY 106 far 0 63 0 - 7.2-14.7 HD3 PRO 112 - H GLY 106 far 0 97 0 - 8.3-14.5 HD3 PRO 98 - H GLY 406 far 0 85 0 - 8.4-66.5 HA2 GLY 110 - H GLY 106 far 0 100 0 - 9.4-13.6 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 4 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 51 71 83 88 4.4-6.0 3.0/491=52, 3.8/529=33...(12) HA PRO 75 - H GLN 107 far 0 98 0 - 6.4-25.6 HA PRO 75 - H GLN 407 far 0 98 0 - 7.7-45.4 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 - 6.5-9.2 HA ARG 74 - H GLN 407 far 0 99 0 - 6.6-45.7 HA ARG 74 - H GLN 107 far 0 99 0 - 7.6-25.9 HD2 PRO 112 - H GLN 107 far 0 99 0 - 9.2-13.3 HA GLU 99 - H GLN 407 far 0 71 0 - 9.9-61.4 Violated in 20 structures by 2.97 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 13 assignments used, quality = 0.95: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.4-2.9 2.9=100 HA GLN 105 + H GLN 107 OK 72 100 98 74 3.3-4.9 3.6/490=39, 2.9/509=29...(8) HA GLN 82 - H GLN 407 far 2 85 3 - 4.6-49.4 HB3 SER 79 - H GLN 107 far 2 71 3 - 3.3-27.4 HD2 PRO 75 - H GLN 107 far 0 63 0 - 5.7-24.4 HA PRO 112 - H GLN 107 far 0 99 0 - 6.2-12.2 HD2 PRO 75 - H GLN 407 far 0 63 0 - 6.4-45.3 HA GLN 82 - H GLN 107 far 0 85 0 - 6.8-21.0 HA GLN 91 - H GLN 107 far 0 100 0 - 6.9-17.4 QA GLY 127 - H GLN 107 far 0 100 0 - 7.8-22.1 HA GLN 91 - H GLN 407 far 0 100 0 - 8.4-53.2 HB3 SER 111 - H GLN 107 far 0 78 0 - 9.4-12.6 QA GLY 121 - H GLN 107 far 0 100 0 - 9.7-12.7 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 12 assignments used, quality = 0.81: HA VAL 104 + H GLN 107 OK 81 85 100 96 3.0-4.6 3.6/509=41, 3588/1232=40...(11) HA LYS 80 - H GLN 107 poor 14 68 20 - 4.5-22.0 HA GLU 81 - H GLN 107 far 9 89 10 - 4.8-22.2 HA3 GLY 94 - H GLN 407 far 0 63 0 - 6.1-58.4 QA GLY 128 - H GLN 107 far 0 78 0 - 6.5-23.3 HD3 PRO 112 - H GLN 107 far 0 97 0 - 7.9-13.1 HA3 GLY 94 - H GLN 107 far 0 63 0 - 8.0-16.7 HA2 GLY 110 - H GLN 107 far 0 100 0 - 8.2-11.2 HA ARG 48 - H GLN 107 far 0 87 0 - 9.1-22.2 HA LYS 80 - H GLN 407 far 0 68 0 - 9.4-47.5 HA GLU 81 - H GLN 407 far 0 89 0 - 9.5-51.1 HD3 PRO 98 - H GLN 407 far 0 85 0 - 9.6-63.8 Violated in 4 structures by 0.05 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.95: HD3 PRO 109 + H GLN 107 OK 95 97 100 98 1.8-4.7 3.0/1234=78, 4.8/491=48...(11) HA ARG 70 - H GLN 407 far 0 99 0 - 7.8-44.9 Violated in 1 structures by 0.02 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 70 - H GLN 407 far 5 100 5 - 5.8-47.2 QD ARG 103 - H GLN 107 lone 3 87 33 10 4.8-9.6 ~3607=6, 3546/1235=3 HA LEU 73 - H GLN 407 far 0 98 0 - 7.6-42.8 Violated in 18 structures by 1.71 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.83: H VAL 119 + H LEU 118 OK 83 100 100 83 2.4-2.7 3969/8239=28...(9) H VAL 119 - H ARG 123 far 0 46 0 - 5.3-7.3 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 2.6-3.1 599=100, 807/1312=42...(6) H ALA 55 - H VAL 419 far 0 98 0 - 10.0-63.4 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 6 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 2.7-3.1 631=85, 981/1294=50...(14) H GLN 59 - H ALA 417 far 0 85 0 - 5.9-59.5 H GLN 59 - H ALA 117 far 0 85 0 - 6.0-25.1 H GLY 127 - H ALA 117 far 0 85 0 - 6.7-21.2 H LEU 89 - H ALA 417 far 0 100 0 - 8.8-52.7 H ALA 116 - H ALA 417 far 0 100 0 - 9.2-55.5 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 4 assignments used, quality = 0.94: H GLU 114 + H ALA 115 OK 94 100 100 94 2.3-2.8 1277/3859=33...(17) H LEU 118 - H ALA 115 far 0 100 0 - 4.5-5.7 H GLU 114 - H ALA 415 far 0 100 0 - 5.6-50.3 H GLN 82 - H ALA 115 far 0 87 0 - 8.4-22.8 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 99 2.5-3.1 536=86, 564/534=38...(14) H GLY 110 - H GLU 114 far 7 100 8 - 4.3-6.9 H GLU 113 - H GLU 414 far 0 99 0 - 6.3-49.7 H GLY 110 - H GLU 414 far 0 100 0 - 7.7-53.3 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.5-3.1 535=99, 534/564=43...(14) H GLU 114 - H GLU 413 far 0 100 0 - 6.3-49.7 H GLN 82 - H GLU 113 far 0 87 0 - 7.2-21.9 H LEU 118 - H GLU 113 far 0 100 0 - 7.2-9.1 H LEU 118 - H GLU 413 far 0 100 0 - 9.2-51.6 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 2.0-3.0 538=81, 1254/1260=42...(17) H GLU 113 - H SER 111 far 10 99 10 - 3.4-6.1 H GLU 113 - H SER 411 far 0 99 0 - 8.1-49.0 H GLY 110 - H SER 411 far 0 100 0 - 8.6-53.0 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 3 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.0-3.0 537=99, 1260/1254=48...(17) H GLN 107 - H GLY 110 far 0 92 0 - 5.9-9.4 H SER 111 - H GLY 410 far 0 99 0 - 8.6-53.0 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 5 assignments used, quality = 0.87: H GLU 114 + H GLY 110 OK 87 100 88 100 4.3-6.9 3.5/1254=82, 563/537=82...(10) H GLN 82 - H GLY 110 far 5 71 8 - 4.8-26.2 H GLU 114 - H GLY 410 far 0 100 0 - 7.7-53.3 H LEU 118 - H GLY 110 far 0 98 0 - 7.9-11.0 H GLN 82 - H GLY 410 far 0 71 0 - 8.8-43.2 Violated in 18 structures by 0.94 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.83: H ALA 115 + H GLY 110 OK 83 95 88 100 4.4-6.8 566/537=78, 3859/1254=78...(13) H GLN 91 - H GLY 110 far 5 90 5 - 6.1-18.2 H ARG 70 - H GLY 110 far 0 63 0 - 8.4-25.6 H GLY 128 - H GLY 110 far 0 99 0 - 9.3-26.1 H ARG 70 - H GLY 410 far 0 63 0 - 9.5-49.8 Violated in 18 structures by 0.91 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.5-5.0 563=100, 3858/1260=68...(11) H GLN 82 - H SER 111 far 2 87 3 - 5.2-23.7 H LEU 118 - H SER 111 far 0 100 0 - 6.6-9.7 H GLU 114 - H SER 411 far 0 100 0 - 6.7-50.9 H GLN 82 - H SER 411 far 0 87 0 - 8.5-43.1 Violated in 18 structures by 0.57 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 6 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 2.3-5.0 566=100, 3859/1260=69...(15) H ARG 70 - H SER 111 far 0 83 0 - 6.4-23.9 H VAL 104 - H SER 111 far 0 73 0 - 8.0-12.8 H GLN 91 - H SER 111 far 0 73 0 - 8.0-16.8 H ALA 115 - H SER 411 far 0 100 0 - 8.6-49.6 H ARG 70 - H SER 411 far 0 83 0 - 8.7-47.4 Violated in 16 structures by 0.39 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 7 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.4-4.2 564=100, 534/535=83...(16) H ARG 70 - H GLU 113 lone 0 83 38 1 4.8-24.9 H ALA 115 - H GLU 413 far 0 100 0 - 7.4-48.4 H ARG 70 - H GLU 413 far 0 83 0 - 7.7-46.1 H VAL 104 - H GLU 113 far 0 73 0 - 8.5-13.8 H GLN 91 - H GLU 113 far 0 73 0 - 8.8-18.2 H GLN 91 - H GLU 413 far 0 73 0 - 9.7-49.0 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 3.8-5.4 634=95, 565/564=76...(15) H LEU 89 - H GLU 113 far 5 100 5 - 5.8-20.4 H LEU 89 - H GLU 413 far 2 100 3 - 6.1-48.4 H LEU 68 - H GLU 113 far 0 100 0 - 7.0-25.5 H GLN 59 - H GLU 413 far 0 85 0 - 7.6-52.8 H GLN 59 - H GLU 113 far 0 85 0 - 7.9-27.9 H LEU 68 - H GLU 413 far 0 100 0 - 8.2-46.0 H ALA 116 - H GLU 413 far 0 100 0 - 8.8-48.8 Violated in 4 structures by 0.03 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 4.1-5.2 3.0/550=74, 3.8/549=66...(8) HA SER 111 - H GLU 413 far 0 100 0 - 9.6-47.2 Violated in 10 structures by 0.16 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 3 out of 12 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.7-2.9 3.0=100 HD3 PRO 112 + H GLU 113 OK 94 100 100 94 3.8-4.0 1.8/549=57, 3.8/545=28...(14) HA ARG 66 + H GLU 113 OK 22 100 48 47 3.8-24.9 3760/549=10, 3821=7...(13) HA LEU 62 - H GLU 113 far 14 83 18 - 4.0-25.0 HA LEU 62 - H GLU 413 far 8 83 10 - 4.0-46.0 HA2 GLY 110 - H GLU 113 far 7 87 8 - 3.7-8.8 HA ARG 66 - H GLU 413 far 0 100 0 - 5.0-44.3 HA VAL 104 - H GLU 113 far 0 100 0 - 7.1-12.0 HA2 GLY 110 - H GLU 413 far 0 87 0 - 7.7-52.3 HA GLU 113 - H GLU 413 far 0 100 0 - 8.8-47.6 HD3 PRO 58 - H GLU 413 far 0 93 0 - 9.8-54.6 HD3 PRO 58 - H GLU 113 far 0 93 0 - 9.9-26.7 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 13 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.4-3.6 3.6=100 HB3 SER 111 + H GLU 113 OK 90 92 100 98 2.2-4.6 1.8/550=72, 3.0/545=46...(11) HA GLN 82 - H GLU 113 far 5 68 8 - 5.0-21.8 HA GLN 59 - H GLU 413 far 4 76 5 - 4.7-50.8 HA GLN 59 - H GLU 113 far 0 76 0 - 5.4-27.4 HB3 SER 111 - H GLU 413 far 0 92 0 - 7.6-48.4 HA PHE 92 - H GLU 113 far 0 93 0 - 7.6-21.3 HD2 PRO 75 - H GLU 113 far 0 81 0 - 7.9-26.7 HA PHE 92 - H GLU 413 far 0 93 0 - 8.1-49.9 HD2 PRO 75 - H GLU 413 far 0 81 0 - 8.5-46.7 HA GLN 71 - H GLU 113 far 0 100 0 - 8.7-28.3 QA GLY 106 - H GLU 113 far 0 65 0 - 8.8-14.8 HA GLN 105 - H GLU 113 far 0 100 0 - 9.0-14.9 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 7 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-2.9 3771/1268=43...(15) HA ALA 63 - H GLU 113 poor 19 71 28 - 3.1-29.0 HA ALA 63 - H GLU 413 far 9 71 13 - 3.9-49.4 HA GLN 64 - H GLU 113 far 0 99 0 - 7.5-29.5 HA ARG 74 - H GLU 113 far 0 99 0 - 7.7-26.7 HA GLN 64 - H GLU 413 far 0 99 0 - 7.9-46.6 HD2 PRO 112 - H GLU 413 far 0 99 0 - 9.6-46.7 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 7 assignments used, quality = 0.94: HB2 SER 111 + H GLU 113 OK 94 100 100 94 3.2-5.1 3736=54, 3.0/545=48...(6) HB2 SER 111 - H GLU 413 far 0 100 0 - 7.2-49.3 HA ARG 108 - H GLU 113 far 0 100 0 - 7.2-12.8 HA GLN 107 - H GLU 113 far 0 90 0 - 7.6-13.9 HA ALA 61 - H GLU 113 far 0 100 0 - 8.2-28.3 HA ALA 61 - H GLU 413 far 0 100 0 - 8.5-48.6 HB THR 56 - H GLU 113 far 0 81 0 - 9.8-29.9 Violated in 8 structures by 0.16 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 2.9=100 HA SER 111 - H SER 411 far 0 100 0 - 7.5-49.0 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 = 0.96: HA PRO 109 + H SER 111 OK 96 97 100 100 3.4-4.5 2.3/1261=67, 560/537=67...(14) HA LEU 87 - H SER 111 far 0 78 0 - 7.7-16.6 HA SER 79 - H SER 111 far 0 63 0 - 8.1-26.5 HA PRO 109 - H SER 411 far 0 97 0 - 8.6-52.5 HB2 SER 79 - H SER 111 far 0 63 0 - 8.6-26.7 Violated in 15 structures by 0.14 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.98: HB2 SER 111 + H SER 111 OK 95 100 100 95 3.1-4.2 4.1=75, 1.8/557=45...(7) HA ARG 108 + H SER 111 OK 62 100 88 71 3.7-6.9 4.9/553=32, 561/537=13...(10) HB2 SER 111 - H SER 411 far 5 100 5 - 4.7-51.0 HA GLN 107 - H SER 111 far 0 90 0 - 5.8-9.5 Violated in 2 structures by 0.01 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 1 out of 6 assignments used, quality = 0.22: HA GLU 85 + H SER 111 OK 22 98 25 89 3.5-19.7 2.5/3041=63, 326/3039=46 HA GLU 114 - H SER 111 far 5 100 5 - 5.4-7.1 HA GLU 85 - H SER 411 far 0 98 0 - 7.0-46.4 HA GLU 114 - H SER 411 far 0 100 0 - 7.2-52.5 HA ALA 63 - H SER 111 far 0 85 0 - 8.6-27.7 HA ALA 63 - H SER 411 far 0 85 0 - 9.1-50.5 Violated in 19 structures by 5.38 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 2 out of 10 assignments used, quality = 0.99: HB3 SER 111 + H SER 111 OK 99 100 100 99 3.3-4.0 4.1=86, 3722/3.5=50...(8) HA PRO 112 + H SER 111 OK 37 93 48 84 4.9-5.8 3804/566=37, 3731/2.9=29...(7) HD2 PRO 75 - H SER 111 poor 18 99 45 40 3.6-27.1 4.4/2674=20, 2691/554=20...(4) HD2 PRO 75 - H SER 411 far 5 99 5 - 4.9-48.5 HB3 SER 111 - H SER 411 far 0 100 0 - 5.5-49.9 HA GLN 105 - H SER 111 far 0 83 0 - 6.7-11.8 HB3 SER 79 - H SER 111 far 0 100 0 - 8.4-28.2 HA GLN 71 - H SER 111 far 0 92 0 - 8.9-26.2 HA GLN 91 - H SER 111 far 0 73 0 - 9.4-16.9 HA PHE 92 - H SER 111 far 0 100 0 - 9.6-18.8 Violated in 2 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 2 out of 14 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.0-3.5 3.5=100 HD3 PRO 112 + H SER 111 OK 90 97 100 93 4.8-5.1 4.8=44, 3730/2.9=33...(9) HA VAL 104 - H SER 111 far 0 85 0 - 5.8-10.2 HA GLU 113 - H SER 111 far 0 87 0 - 6.0-8.0 HA ARG 66 - H SER 111 far 0 90 0 - 6.3-23.7 HA2 GLY 110 - H SER 411 far 0 100 0 - 6.5-53.8 HA GLU 81 - H SER 111 far 0 89 0 - 6.6-23.4 HA LYS 80 - H SER 111 far 0 68 0 - 7.0-22.4 HA ARG 66 - H SER 411 far 0 90 0 - 7.8-45.6 QA GLY 128 - H SER 111 far 0 78 0 - 7.8-24.8 HA3 GLY 94 - H SER 411 far 0 63 0 - 8.2-52.5 HA GLU 81 - H SER 411 far 0 89 0 - 8.2-45.7 HD3 PRO 112 - H SER 411 far 0 97 0 - 8.7-46.9 HA GLU 113 - H SER 411 far 0 87 0 - 9.3-48.8 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 4.5-5.3 2.9/537=96, ~3722=50...(9) HA SER 111 - H GLY 410 far 0 90 0 - 8.2-51.3 Violated in 7 structures by 0.02 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 5 assignments used, quality = 0.94: HA PRO 109 + H GLY 110 OK 94 97 100 97 2.2-3.5 3693=75, 2.3/1255=38...(12) HB2 SER 79 - H GLY 110 far 0 63 0 - 7.0-29.3 HA LEU 87 - H GLY 110 far 0 78 0 - 8.2-18.4 HA SER 79 - H GLY 110 far 0 63 0 - 9.1-29.2 HB2 SER 79 - H GLY 410 far 0 63 0 - 9.8-43.5 Violated in 3 structures by 0.06 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 5 assignments used, quality = 0.94: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.7 2.9=100 HA ARG 108 + H GLY 110 OK 35 85 80 52 3.1-5.3 4.9/560=31, 554/537=15...(5) HB2 SER 111 - H GLY 110 far 2 95 3 - 4.8-6.8 HB2 SER 111 - H GLY 410 far 0 95 0 - 5.7-53.3 HA3 GLY 110 - H GLY 410 far 0 90 0 - 9.1-55.9 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 2.3-3.0 2.9=100 HA VAL 104 - H GLY 110 far 4 85 5 - 3.9-11.9 HA GLU 81 - H GLY 110 far 0 89 0 - 6.0-25.9 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.7-7.9 HA GLU 81 - H GLY 410 far 0 89 0 - 7.0-44.3 HA LYS 80 - H GLY 110 far 0 68 0 - 7.3-25.1 QA GLY 128 - H GLY 110 far 0 78 0 - 7.3-24.7 HA GLU 113 - H GLY 110 far 0 87 0 - 7.7-10.2 HA2 GLY 110 - H GLY 410 far 0 100 0 - 7.9-56.2 HA ARG 66 - H GLY 110 far 0 90 0 - 8.5-25.2 HD3 PRO 112 - H GLY 410 far 0 97 0 - 8.9-49.3 HA ARG 66 - H GLY 410 far 0 90 0 - 9.0-48.0 HA3 GLY 94 - H GLY 410 far 0 63 0 - 9.3-51.1 HA ARG 48 - H GLY 110 far 0 87 0 - 9.6-20.5 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 3 assignments used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.5-5.0 541=94, 1260/3858=66...(11) H SER 111 - H GLU 414 far 0 100 0 - 6.7-50.9 H GLN 107 - H GLU 114 far 0 99 0 - 9.3-11.7 Violated in 18 structures by 0.64 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.4-4.2 543=80, 535/534=74...(16) H GLY 110 - H ALA 115 far 17 97 18 - 4.4-6.8 H GLU 113 - H ALA 415 far 0 100 0 - 7.4-48.4 Violated in 1 structures by 0.01 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.98: H ALA 116 + H ALA 115 OK 98 100 100 98 2.4-2.8 630=61, 1691/3.1=45...(16) H LEU 89 - H ALA 415 far 0 100 0 - 6.9-49.9 H LEU 89 - H ALA 115 far 0 100 0 - 7.1-19.4 H GLN 59 - H ALA 415 far 0 85 0 - 7.7-55.3 H GLN 59 - H ALA 115 far 0 85 0 - 7.8-25.9 H ALA 116 - H ALA 415 far 0 100 0 - 9.2-51.3 H GLY 127 - H ALA 115 far 0 85 0 - 9.4-24.3 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 3 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 2.3-5.0 542=86, 1260/3859=64...(15) H GLN 107 - H ALA 115 far 0 99 0 - 7.0-9.7 H SER 111 - H ALA 415 far 0 100 0 - 8.6-49.6 Violated in 18 structures by 0.55 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 2 out of 12 assignments used, quality = 0.99: HA GLU 113 + H ALA 115 OK 99 100 100 99 4.1-5.1 3.5/534=70, 3.0/564=59...(10) HA2 GLY 110 + H ALA 115 OK 39 87 48 93 4.3-7.2 3.5/566=54, 2.9/540=40...(9) HA VAL 104 - H ALA 115 poor 14 100 23 64 4.7-8.9 3938/1286=25...(9) HD3 PRO 112 - H ALA 115 far 10 100 10 - 5.5-6.3 HA LEU 62 - H ALA 115 far 0 83 0 - 6.7-23.5 HA LEU 62 - H ALA 415 far 0 83 0 - 7.1-48.6 HA ARG 66 - H ALA 115 far 0 100 0 - 7.2-24.1 HA GLU 113 - H ALA 415 far 0 100 0 - 7.5-49.2 HA ARG 66 - H ALA 415 far 0 100 0 - 8.0-45.1 HA2 GLY 110 - H ALA 415 far 0 87 0 - 8.8-52.9 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.7-24.7 HD3 PRO 112 - H ALA 415 far 0 100 0 - 9.9-45.9 Violated in 15 structures by 0.12 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 114 - H ALA 415 far 0 100 0 - 5.2-51.9 HA GLU 85 - H ALA 115 far 0 90 0 - 5.5-18.6 HA ALA 63 - H ALA 115 far 0 96 0 - 6.6-27.8 HA GLU 85 - H ALA 415 far 0 90 0 - 7.0-50.4 HA ALA 63 - H ALA 415 far 0 96 0 - 7.8-50.1 HD2 PRO 58 - H ALA 415 far 0 100 0 - 9.4-56.6 HD2 PRO 58 - H ALA 115 far 0 100 0 - 9.7-25.6 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 13 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.7-2.9 3.0=100 HA ALA 116 - H ALA 115 far 0 71 0 - 4.9-5.4 HA GLN 59 - H ALA 415 far 0 99 0 - 5.3-53.3 QA GLY 106 - H ALA 115 far 0 100 0 - 5.5-11.4 HA GLN 59 - H ALA 115 far 0 99 0 - 5.7-25.7 HA GLN 82 - H ALA 115 far 0 100 0 - 6.1-22.3 HA LEU 89 - H ALA 115 far 0 93 0 - 6.2-19.1 HA LEU 89 - H ALA 415 far 0 93 0 - 7.1-52.6 HA GLN 105 - H ALA 115 far 0 73 0 - 8.1-11.3 QA GLY 121 - H ALA 115 far 0 65 0 - 9.1-10.7 HA GLN 82 - H ALA 415 far 0 100 0 - 9.1-47.9 HA ALA 115 - H ALA 415 far 0 95 0 - 9.7-50.9 QA GLY 127 - H ALA 115 far 0 87 0 - 9.8-22.0 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 2.9=100 HA GLU 114 - H GLU 414 far 5 97 5 - 2.9-53.6 HA ALA 63 - H GLU 114 far 0 100 0 - 5.7-29.7 HA GLU 85 - H GLU 114 far 0 73 0 - 6.0-20.4 HA ALA 63 - H GLU 414 far 0 100 0 - 6.1-51.4 HA GLU 85 - H GLU 414 far 0 73 0 - 8.7-48.5 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 11 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.6 3.5=100 HA2 GLY 110 + H GLU 114 OK 55 71 88 89 3.3-7.5 3.5/563=52, 2.9/539=40...(10) HD3 PRO 112 - H GLU 114 far 12 96 13 - 5.2-6.1 HA GLU 113 - H GLU 414 far 0 100 0 - 6.3-49.9 HA ARG 66 - H GLU 114 far 0 99 0 - 6.3-25.8 HA LEU 62 - H GLU 114 far 0 95 0 - 6.7-25.4 HA LEU 62 - H GLU 414 far 0 95 0 - 6.7-48.0 HA2 GLY 110 - H GLU 414 far 0 71 0 - 7.0-54.2 HA VAL 104 - H GLU 114 far 0 100 0 - 7.3-11.3 HA ARG 66 - H GLU 414 far 0 99 0 - 7.5-46.7 HD3 PRO 112 - H GLU 414 far 0 96 0 - 8.4-47.2 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 4.8-5.4 2.9/563=88, 545/535=73...(8) HA SER 111 - H GLU 414 far 0 100 0 - 7.5-49.1 Violated in 11 structures by 0.10 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.72: HA PRO 109 + H ALA 115 OK 72 100 73 100 3.5-6.4 2.3/3704=81, 2.3/3703=67...(14) HA PRO 109 - H ALA 415 far 0 100 0 - 8.9-51.5 Violated in 19 structures by 1.14 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 3 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 GLU 114 - H ALA 117 far 0 98 0 - 5.0-6.2 H GLU 114 - H ALA 417 far 0 98 0 - 6.9-53.0 Violated in 15 structures by 0.11 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 113 - H ALA 117 poor 19 71 28 - 5.1-6.8 QA GLY 128 - H ALA 117 far 2 92 3 - 5.4-20.3 HA VAL 104 - H ALA 117 far 0 68 0 - 6.0-9.1 HA GLU 113 - H ALA 417 far 0 71 0 - 6.8-53.4 HD3 PRO 58 - H ALA 117 far 0 99 0 - 7.5-23.6 HD3 PRO 58 - H ALA 417 far 0 99 0 - 7.8-61.4 HA2 GLY 110 - H ALA 117 far 0 100 0 - 7.9-10.8 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.6-10.4 HA GLU 54 - H ALA 417 far 0 99 0 - 9.0-61.6 HD2 PRO 126 - H ALA 117 far 0 100 0 - 9.4-19.2 HD2 PRO 97 - H ALA 117 far 0 100 0 - 9.6-18.1 Violated in 20 structures by 1.17 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 71 73 100 97 3.1-3.7 2.1/1295=70, 3.6/533=58...(11) HA LEU 89 - H ALA 417 far 0 76 0 - 7.6-55.4 HA LEU 89 - H ALA 117 far 0 76 0 - 8.7-19.1 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 8 assignments used, quality = 0.61: HA GLU 114 + H ALA 117 OK 61 73 100 82 3.5-4.7 3874/533=41, 2.5/1292=36...(5) HA GLU 114 - H ALA 417 far 0 73 0 - 6.4-55.8 HD2 PRO 58 - H ALA 417 far 0 83 0 - 7.1-60.9 HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.5-24.4 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.2-10.0 HA ALA 63 - H ALA 117 far 0 97 0 - 8.7-28.4 HA ALA 63 - H ALA 417 far 0 97 0 - 9.7-53.2 HD2 PRO 112 - H ALA 417 far 0 78 0 - 9.8-49.0 Violated in 18 structures by 0.44 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 6 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 2.9=100 HA2 GLY 57 - H ALA 417 far 0 81 0 - 9.0-61.6 HA GLU 60 - H ALA 117 far 0 99 0 - 9.5-28.9 HA GLU 60 - H ALA 417 far 0 99 0 - 9.6-58.4 HA2 GLY 57 - H ALA 117 far 0 81 0 - 9.6-25.1 HA ALA 117 - H ALA 417 far 0 96 0 - 9.7-60.7 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.83: H ARG 44 + H ALA 42 OK 83 87 100 95 4.0-4.8 160/3.6=61, 121/4.4=51...(7) Violated in 10 structures by 0.14 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 6 assignments used, quality = 1.00: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.9 3.0=100 HA2 GLY 39 + H ALA 42 OK 51 97 88 60 3.1-4.9 1504/3.0=31, ~1510=20...(5) HA ALA 43 - H ALA 42 far 0 100 0 - 4.7-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 8.0-14.9 HA GLU 90 - H ALA 342 far 0 92 0 - 9.2-50.0 HA LEU 96 - H ALA 342 far 0 93 0 - 9.9-52.8 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 2 assignments used, quality = 0.89: QE PHE 92 + H VAL 119 OK 89 99 90 100 3.8-13.4 3973/1312=86, 131=67...(12) QE PHE 92 - H VAL 419 far 10 99 10 - 4.7-40.7 Violated in 12 structures by 1.08 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 8 assignments used, quality = 0.91: HA ALA 116 + H VAL 119 OK 83 87 100 96 3.0-3.9 2.1/1660=61...(13) HA ALA 115 + H VAL 119 OK 47 99 63 75 3.1-5.9 5.0/1660=29, 586/531=29...(7) HA LEU 89 - H VAL 419 far 0 99 0 - 6.0-58.8 QA GLY 106 - H VAL 119 far 0 98 0 - 6.2-11.3 QA GLY 127 - H VAL 119 far 0 71 0 - 6.5-16.7 HA GLN 59 - H VAL 419 far 0 95 0 - 6.8-58.2 HA GLN 59 - H VAL 119 far 0 95 0 - 7.0-23.3 HA LEU 89 - H VAL 119 far 0 99 0 - 8.0-15.3 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA ARG 103 - H VAL 119 far 7 71 10 - 4.0-9.4 HA2 GLY 57 - H VAL 119 far 0 100 0 - 9.1-21.3 HA2 GLY 57 - H VAL 419 far 0 100 0 - 9.4-62.2 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 11 assignments used, quality = 0.98: HA ALA 115 + H LEU 118 OK 91 99 100 91 3.0-3.8 3942/3921=45, 3895=27...(9) HA ALA 116 + H LEU 118 OK 81 87 100 94 3.6-4.8 3.6/574=66, 584/531=39...(9) QA GLY 106 - H LEU 118 far 10 98 10 - 4.8-10.7 QA GLY 127 - H LEU 118 far 0 71 0 - 6.2-18.2 QA GLY 127 - H ARG 123 far 0 27 0 - 6.6-12.5 HA LEU 89 - H LEU 418 far 0 99 0 - 7.1-56.8 HA GLN 59 - H LEU 418 far 0 95 0 - 7.1-57.9 HA GLN 59 - H LEU 118 far 0 95 0 - 7.3-24.6 HA ALA 116 - H ARG 123 far 0 35 0 - 8.1-10.2 HA LEU 89 - H LEU 118 far 0 99 0 - 9.1-16.8 HA ALA 115 - H ARG 123 far 0 45 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 2 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 0 85 0 - 9.5-25.8 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 17 100 18 - 4.6-12.9 QA GLY 106 - H GLY 127 far 0 65 0 - 8.7-21.5 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + H GLU 125 OK 97 99 100 97 1.7-4.1 3.0/605=72, 590=68...(6) Violated in 3 structures by 0.02 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.7-4.1 589=99, 605/3.0=85...(7) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: H ARG 123 + H ARG 124 OK 95 96 100 99 2.1-3.7 609=95, 4048/4.0=44...(7) H LEU 118 - H ARG 124 far 0 89 0 - 8.7-11.2 Violated in 1 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.4-2.7 617=82, 1319/1326=34...(9) H VAL 104 - H LEU 122 far 0 100 0 - 6.9-9.2 H ALA 115 - H LEU 122 far 0 73 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.93: H ARG 123 + H LEU 122 OK 93 96 100 97 2.1-2.7 603=75, 3985/3.0=34...(9) H LEU 118 - H LEU 122 far 0 89 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.8-4.1 597/592=82, 3.6/616=69...(7) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 2 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 ALA 55 - H GLY 421 far 0 98 0 - 9.6-66.0 Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.3-2.8 596=79, 1493/1494=39...(9) H VAL 104 - H ASP 120 far 0 100 0 - 6.6-9.6 H ALA 115 - H ASP 120 far 0 73 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: H VAL 119 + H ASP 120 OK 98 100 100 99 2.6-3.1 532=91, 3969/807=39...(6) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 7 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 HD3 PRO 58 - H ALA 55 far 8 76 10 - 4.9-8.6 HD3 PRO 98 - H ALA 55 far 5 100 5 - 5.2-17.0 HD3 PRO 58 - H ALA 355 far 4 76 5 - 4.7-64.7 QA GLY 128 - H ALA 355 far 0 100 0 - 6.1-45.4 HD2 PRO 97 - H ALA 55 far 0 83 0 - 7.7-12.9 HA ARG 48 - H ALA 355 far 0 100 0 - 9.1-60.2 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 3 assignments used, quality = 0.00: HA HIS 51 - H ALA 355 far 5 92 5 - 3.6-63.6 HA PRO 97 - H ALA 55 far 0 68 0 - 7.3-15.3 HA HIS 51 - H ALA 55 far 0 92 0 - 9.8-10.4 Violated in 19 structures by 5.10 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.1-2.7 593=96, 3.0/3985=48...(9) HE21 GLN 59 - H LEU 418 far 1 22 3 - 4.4-59.6 HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.2-23.7 H LEU 122 - H LEU 118 far 0 46 0 - 5.4-6.5 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.2-24.4 HE21 GLN 59 - H ARG 423 far 0 60 0 - 8.8-66.5 HE21 GLN 101 - H ARG 423 far 0 68 0 - 9.2-69.2 HE21 GLN 101 - H ARG 123 far 0 68 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.87: HA ARG 124 + H GLU 125 OK 87 97 100 90 2.1-3.5 3.6=67, 3.0/589=38...(4) Violated in 3 structures by 0.02 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.6-4.8 4.8=96, 4083/3.0=75...(8) HD2 PRO 97 - H GLU 425 far 0 89 0 - 9.6-70.4 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 3 assignments used, quality = 0.96: HA ARG 123 + H ARG 124 OK 87 93 100 93 2.5-3.6 3.6=81, 2.9/609=48...(6) 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 0 93 0 - 9.9-75.3 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.97: H ARG 124 + H ARG 123 OK 97 99 100 98 2.1-3.7 591=90, 4.0/4048=42...(7) H ARG 108 - H LEU 118 far 0 43 0 - 8.6-11.6 H ARG 124 - H LEU 118 far 0 45 0 - 8.7-11.2 Violated in 4 structures by 0.01 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.96: HA ASP 120 + H ARG 123 OK 96 99 100 97 3.3-4.2 4031/4048=55, 614/593=54...(5) HA GLU 125 - H ARG 123 far 4 85 5 - 5.3-8.2 HA ASP 120 - H LEU 118 far 0 45 0 - 6.8-7.3 HA GLU 125 - H LEU 118 far 0 34 0 - 8.3-15.8 Violated in 1 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 8 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 2.9=100 HA LEU 122 + H ARG 123 OK 92 100 100 92 3.2-3.6 3985=58, 3.0/593=44...(9) HA GLN 107 - H LEU 118 far 0 37 0 - 6.4-11.9 HA LEU 122 - H LEU 118 far 0 46 0 - 6.9-8.5 HA ARG 123 - H ARG 423 far 0 92 0 - 9.0-74.1 HA ARG 108 - H LEU 118 far 0 46 0 - 9.1-11.0 HB2 SER 111 - H LEU 118 far 0 46 0 - 9.3-11.7 HA ARG 123 - H LEU 118 far 0 38 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.0-3.9 2.6/4048=89, 2.5/3563=77...(14) QD ARG 123 - H LEU 118 far 0 45 0 - 7.3-9.9 QD ARG 123 - H ARG 423 far 0 99 0 - 9.9-54.6 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 2 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H LEU 122 OK 99 100 100 99 3.7-4.1 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 3 68 5 - 5.4-10.2 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 5 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.8-2.9 2.9=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.5-13.0 HA ALA 115 - H LEU 122 far 0 63 0 - 7.3-9.8 QA GLY 106 - H LEU 122 far 0 95 0 - 8.1-13.3 HA GLN 105 - H LEU 122 far 0 98 0 - 9.9-14.5 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 1 assignment used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 99 3.4-4.1 4006/3995=55...(12) Violated in 10 structures by 0.05 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.4-2.7 592=100, 1326/1319=39...(10) HE21 GLN 59 - H GLY 121 far 8 60 13 - 4.7-24.6 HE21 GLN 59 - H GLY 421 far 0 60 0 - 6.3-63.6 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.89: HA LEU 118 + H GLY 121 OK 89 99 100 90 3.3-3.7 1857=65, 4.6/1320=30...(8) HA ARG 103 - H GLY 121 far 0 87 0 - 5.5-11.3 HA2 GLY 57 - H GLY 121 far 0 99 0 - 9.2-23.2 HA2 GLY 57 - H GLY 421 far 0 99 0 - 9.9-65.9 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 8 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 5.7-14.7 HA ALA 115 - H GLY 121 far 0 83 0 - 6.5-8.2 QA GLY 106 - H GLY 121 far 0 100 0 - 7.9-13.5 HA GLN 59 - H GLY 121 far 0 100 0 - 8.6-26.6 HA GLN 59 - H GLY 421 far 0 100 0 - 8.7-61.9 HA LEU 89 - H GLY 421 far 0 81 0 - 9.7-60.4 HA PRO 112 - H GLY 121 far 0 76 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.1-4.7 3.6/597=76, 616/592=74...(11) Violated in 3 structures by 0.02 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.91: HA ALA 116 + H ASP 120 OK 91 100 100 92 3.6-5.1 3960/3968=53...(7) HA ALA 115 - H ASP 120 far 0 89 0 - 5.8-7.9 HA LEU 89 - H ASP 420 far 0 90 0 - 7.9-60.1 HD2 PRO 98 - H ASP 420 far 0 78 0 - 8.8-69.4 HA LEU 89 - H ASP 120 far 0 90 0 - 9.4-17.3 Violated in 13 structures by 0.23 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.60: HA ALA 117 + H ASP 120 OK 60 87 100 69 3.5-4.3 3905=34, 3899/4.1=34 HA GLU 53 - H ASP 420 far 0 68 0 - 8.6-63.9 HA ALA 55 - H ASP 420 far 0 83 0 - 9.1-66.5 Violated in 19 structures by 0.34 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 120 + H VAL 119 OK 96 100 100 96 5.2-5.5 3.0/599=89, 1761/3979=59 HA GLU 125 - H VAL 119 far 0 68 0 - 8.3-14.8 Violated in 20 structures by 0.72 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 2 out of 9 assignments used, quality = 0.83: HZ PHE 92 + H VAL 119 OK 62 71 88 100 3.2-16.0 2.2/582=68, 174/3969=59...(12) HE22 GLN 59 + H VAL 119 OK 55 100 65 85 3.8-22.1 856/1660=66...(8) HE22 GLN 59 - H VAL 419 far 7 100 8 - 3.9-60.1 HZ PHE 92 - H VAL 419 far 7 71 10 - 4.1-58.2 HE22 GLN 107 - H VAL 119 far 7 89 8 - 5.6-9.9 QD PHE 92 - H VAL 119 far 2 100 3 - 5.7-13.6 QD PHE 92 - H VAL 419 far 0 100 0 - 6.9-40.0 H LEU 96 - H VAL 119 far 0 87 0 - 9.1-14.5 H LEU 96 - H VAL 419 far 0 87 0 - 9.7-62.3 Violated in 11 structures by 1.21 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 5 assignments used, quality = 0.93: HZ PHE 92 + H ASP 120 OK 89 100 90 100 4.1-18.6 174/807=84, 181/806=81...(6) HE22 GLN 59 + H ASP 120 OK 38 65 80 72 3.1-24.6 868/625=31, 3892/624=26...(6) HZ PHE 92 - H ASP 420 far 10 100 10 - 4.7-59.5 HE22 GLN 59 - H ASP 420 far 10 65 15 - 2.6-62.2 HE22 GLN 107 - H ASP 120 far 0 95 0 - 8.4-12.6 Violated in 3 structures by 1.19 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 2.4-2.8 565=100, 3.1/1691=50...(16) H ARG 70 + H LEU 68 OK 42 65 100 65 3.3-4.5 196/3.6=33, 194/4.4=29...(6) H VAL 104 - H ALA 116 far 0 90 0 - 6.5-10.2 H GLY 121 - H ALA 116 far 0 90 0 - 7.3-8.1 H ALA 115 - H ALA 416 far 0 100 0 - 9.2-51.3 H GLY 128 - H ALA 116 far 0 97 0 - 9.3-21.6 H ARG 70 - H ALA 116 far 0 96 0 - 9.8-24.3 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 9 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.7-3.1 533=100, 1294/981=55...(15) H ALA 61 - H ALA 116 far 0 73 0 - 7.3-25.6 H ALA 61 - H ALA 416 far 0 73 0 - 8.1-55.1 H GLU 90 - H ALA 416 far 0 87 0 - 8.4-52.9 H ALA 117 - H ALA 416 far 0 100 0 - 9.2-55.5 H GLU 90 - H LEU 68 far 0 56 0 - 9.5-14.9 H GLU 90 - H ALA 116 far 0 87 0 - 9.6-16.0 H ALA 61 - H LEU 68 far 0 46 0 - 9.7-11.9 H GLY 94 - H ALA 116 far 0 97 0 - 9.9-16.4 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 3.8-5.4 544=100, 564/565=77...(15) H GLU 113 - H LEU 68 far 0 71 0 - 7.0-25.5 H GLY 110 - H ALA 116 far 0 99 0 - 7.1-9.3 H GLU 113 - H LEU 368 far 0 71 0 - 8.2-46.0 H GLU 113 - H ALA 416 far 0 100 0 - 8.8-48.8 Violated in 2 structures by 0.02 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 4 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 - 4.3-60.4 QD PHE 47 - HE22 GLN 105 far 0 90 0 - 7.6-19.0 QD PHE 47 - HE22 GLN 405 far 0 90 0 - 9.1-35.3 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 6 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 - 2.8-9.9 HE21 GLN 91 - HE21 GLN 105 far 2 65 3 - 2.8-19.9 HE22 GLN 105 - HE21 GLN 405 far 0 100 0 - 4.3-60.4 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 5.0-65.0 HE21 GLN 91 - HE21 GLN 405 far 0 65 0 - 8.7-58.2 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 2.3-3.0 494=97, 1219/3.3=42...(13) H GLY 39 - H GLU 41 far 9 85 10 - 4.0-6.0 H GLN 105 - H GLU 341 far 0 85 0 - 8.3-45.8 H GLY 39 - H GLU 341 far 0 85 0 - 9.4-32.3 H CYS 69 - H GLU 41 far 0 80 0 - 9.8-16.6 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 2 assignments used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.8 3.0=100 HA3 GLY 39 - H GLY 339 far 0 97 0 - 6.7-30.4 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 2.3-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 5.0-8.1 HA ALA 43 - H GLY 39 far 0 78 0 - 5.4-10.1 HA LEU 68 - H GLY 39 far 0 100 0 - 7.3-19.4 HA2 GLY 39 - H GLY 339 far 0 99 0 - 8.4-31.6 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.77: QD PRO 38 + H GLY 39 OK 77 81 100 95 2.6-2.8 2.9/644=45, 2.0/645=39...(11) QD PRO 38 - H GLY 339 far 0 81 0 - 5.7-12.9 HD2 PRO 98 - H GLY 339 far 0 98 0 - 5.9-51.9 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 3.7-4.3 1501/3.0=65, 1506/3.0=64...(13) HD3 PRO 40 - H GLY 339 far 0 100 0 - 5.6-30.2 Violated in 19 structures by 0.28 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 2.2-3.5 1.8/643=77, 4.3/640=69...(5) HB3 TRP 72 - H GLY 39 far 5 97 5 - 5.0-15.9 HB2 ASP 37 - H GLY 339 far 4 87 5 - 4.8-26.5 HB3 TRP 72 - H GLY 339 far 0 97 0 - 7.7-35.4 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 2.6-4.8 1.8/642=84, 1476/640=73...(4) HB3 ASP 37 - H GLY 339 far 5 100 5 - 5.2-26.6 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 6 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.9-4.4 4.4=95, 2.9/640=75...(10) HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.3-6.5 HG2 PRO 40 - H GLY 339 far 0 99 0 - 8.1-31.6 HG3 GLU 76 - H GLY 39 far 0 98 0 - 8.6-30.5 HG3 GLU 67 - H GLY 39 far 0 81 0 - 9.3-22.5 HB2 PRO 38 - H GLY 339 far 0 99 0 - 9.6-28.5 Violated in 2 structures by 0.01 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 9 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 1.9-2.9 2.0/640=77, 3/3.6=60...(12) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 2.8-3.8 4.4=67, 2.9/640=63...(11) HB2 GLU 41 - H GLY 39 far 3 100 3 - 4.3-9.0 QG PRO 38 - H GLY 339 far 0 99 0 - 6.5-14.7 HG LEU 68 - H GLY 39 far 0 96 0 - 9.0-18.8 HB3 PRO 38 - H GLY 339 far 0 63 0 - 9.2-30.0 HB2 GLN 101 - H GLY 339 far 0 100 0 - 9.4-44.6 HB3 PRO 97 - H GLY 339 far 0 89 0 - 9.6-50.4 QB GLU 99 - H GLY 339 far 0 99 0 - 9.8-33.3 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 3 assignments used, quality = 0.95: QB ALA 42 + H GLY 39 OK 95 99 98 98 2.6-5.3 1504/3.0=69, 1510/3.0=65...(5) QB ALA 102 - H GLY 339 far 0 100 0 - 7.9-22.1 QB ALA 42 - H GLY 339 far 0 99 0 - 9.9-11.2 Violated in 13 structures by 0.32 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.32: HD1 TRP 72 + H ARG 44 OK 32 100 33 100 3.5-12.3 54=87, 223/3.7=80...(10) HD1 TRP 72 - H ARG 344 far 10 100 10 - 2.3-38.1 HZ PHE 47 - H ARG 44 far 2 100 3 - 5.4-11.0 H LEU 86 - H ARG 44 far 0 95 0 - 8.3-15.4 H LEU 86 - H ARG 344 far 0 95 0 - 9.3-46.0 Violated in 15 structures by 2.19 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.38: HD1 TRP 72 + HE ARG 44 OK 38 97 43 92 2.8-13.8 52/650=46, ~1836=39...(7) HZ PHE 47 - HE ARG 44 far 12 99 13 - 5.2-12.7 H LEU 86 - HE ARG 44 far 7 100 8 - 5.2-13.2 HD1 TRP 72 - HE ARG 344 far 2 97 3 - 4.8-39.4 H LEU 86 - HE ARG 344 far 0 100 0 - 7.0-47.5 Violated in 16 structures by 2.35 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 51 - HE ARG 44 far 0 81 0 - 8.4-17.5 Violated in 20 structures by 10.27 A. Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.58: HA GLU 41 + HE ARG 44 OK 58 100 85 69 1.9-7.7 52/648=52, 128/6.9=34 HB2 SER 79 - HE ARG 44 far 4 89 5 - 5.3-20.8 HA SER 79 - HE ARG 44 far 0 89 0 - 7.8-21.3 Violated in 9 structures by 0.45 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 7 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 344 far 5 96 5 - 5.2-21.7 HD3 PRO 75 - HE ARG 344 far 2 100 3 - 5.8-41.1 HD3 ARG 70 - HE ARG 44 far 2 85 3 - 6.0-15.5 QD ARG 74 - HE ARG 44 far 0 96 0 - 6.6-14.9 HD2 ARG 44 - HE ARG 344 far 0 100 0 - 7.4-47.1 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 7.5-16.5 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 5 71 8 - 3.9-12.5 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 7.1-15.7 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 7.1-19.2 HD3 ARG 44 - HE ARG 344 far 0 87 0 - 8.2-45.6 HB2 CYS 69 - HE ARG 344 far 0 71 0 - 9.8-43.2 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 10 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 far 11 65 18 - 5.8-11.2 HG3 GLU 81 - HE ARG 44 far 4 83 5 - 3.8-20.7 HB2 LEU 89 - HE ARG 44 far 3 68 5 - 5.5-15.7 HB2 LEU 89 - HE ARG 344 far 3 68 5 - 5.7-51.6 HG3 GLU 85 - HE ARG 44 far 2 85 3 - 6.6-16.7 HB2 MET 83 - HE ARG 344 far 2 83 3 - 6.5-43.7 HB2 MET 83 - HE ARG 44 far 2 83 3 - 6.6-14.0 HG3 GLU 67 - HE ARG 44 far 0 93 0 - 8.5-16.5 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 9.7-15.4 HG2 PRO 40 - HE ARG 344 far 0 65 0 - 9.9-38.9 Violated in 19 structures by 1.42 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 - HE ARG 44 far 4 55 8 - 4.3-13.2 QG ARG 108 - HE ARG 44 far 4 71 5 - 6.0-20.7 HG3 ARG 70 - HE ARG 44 far 4 71 5 - 6.1-17.3 QG ARG 108 - HE ARG 344 far 2 71 3 - 6.5-24.1 HB2 LEU 96 - HE ARG 344 far 0 98 0 - 8.1-54.3 Violated in 19 structures by 4.15 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 2.3-3.9 4.0=100 HG3 ARG 44 - HE ARG 344 far 0 96 0 - 7.6-44.6 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: ?HB3 LEU 73 - HE ARG 44 far 3 46 8 - 4.3-13.2 Violated in 19 structures by 4.84 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.1-3.7 4.0=100 ?HB3 LEU 73 - HE ARG 44 far 6 86 8 - 4.3-13.2 QD2 LEU 65 - HE ARG 44 far 2 68 3 - 5.4-12.4 HG2 ARG 44 - HE ARG 344 far 0 83 0 - 8.6-45.2 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 3 assignments used, quality = 0.99: HA PHE 47 + H ARG 46 OK 99 100 100 99 4.9-5.4 3.0/397=90, 3.0/662=59...(9) HB2 SER 79 - H ARG 346 far 0 81 0 - 9.6-43.5 HA SER 79 - H ARG 346 far 0 81 0 - 9.7-42.9 Violated in 20 structures by 0.25 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.7-2.9 3.0=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.7-13.5 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 2 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.4-3.6 3.6=100 HA LYS 80 - H ARG 346 far 0 76 0 - 6.1-44.1 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 2.9/664=78, 2.1/1961=63...(14) HB2 PHE 47 + H ARG 46 OK 30 81 40 93 4.2-6.4 4.0/397=50, 1.8/662=46...(9) HD2 ARG 108 - H ARG 46 far 0 85 0 - 7.2-26.9 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.3-10.4 HA LEU 73 - H ARG 346 far 0 89 0 - 9.1-40.0 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 3 assignments used, quality = 0.87: HB3 PHE 47 + H ARG 46 OK 87 89 100 98 4.2-5.4 4.0/397=68, 3.0/658=58...(10) HB2 CYS 49 - H ARG 46 poor 18 60 48 65 4.1-7.6 ~2003=43, 2002/3.0=34, 675/397=6 HE2 LYS 80 - H ARG 346 far 0 60 0 - 7.9-44.7 Violated in 16 structures by 0.26 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 44 + H ARG 46 OK 99 100 100 99 3.4-5.0 3.6/126=78, 3.0/127=71...(8) HB3 TRP 72 - H ARG 46 far 3 65 5 - 5.6-13.8 QB PRO 40 - H ARG 46 far 0 100 0 - 6.4-9.4 HB3 TRP 72 - H ARG 346 far 0 65 0 - 9.2-38.1 Violated in 3 structures by 0.03 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.94: QB ARG 46 + H ARG 46 OK 94 99 100 94 2.0-2.4 3.5=55, 2.1/1961=31...(14) HB2 ARG 74 - H ARG 346 far 0 100 0 - 6.8-38.5 HB2 LEU 65 - H ARG 46 far 0 60 0 - 8.2-12.8 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 7 assignments used, quality = 0.95: HB2 LEU 45 + H ARG 46 OK 95 97 100 98 2.2-4.2 1.8/667=64, 1872=50...(9) QB ARG 48 - H ARG 46 poor 19 89 75 29 3.9-5.4 685/126=11, 747/3.6=9...(6) QD LYS 80 - H ARG 346 far 0 73 0 - 5.4-27.4 QE MET 83 - H ARG 346 far 0 99 0 - 7.0-17.8 HB2 LEU 86 - H ARG 46 far 0 100 0 - 9.1-16.5 QE MET 83 - H ARG 46 far 0 99 0 - 9.1-13.7 HB2 ARG 108 - H ARG 46 far 0 100 0 - 9.5-26.5 Violated in 10 structures by 0.19 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 3 out of 6 assignments used, quality = 0.98: QG ARG 46 + H ARG 46 OK 83 85 100 98 1.8-3.7 2.1/664=77, 4.4=43...(10) QB ALA 43 + H ARG 46 OK 65 85 85 90 4.2-5.1 1627/3.5=33, 3.7/127=29...(10) HG LEU 45 + H ARG 46 OK 59 95 65 96 1.8-5.4 3.0/667=45, 3.0/665=41...(9) QG ARG 48 - H ARG 46 far 0 97 0 - 5.0-7.3 HG2 LYS 80 - H ARG 346 far 0 99 0 - 6.0-43.6 QB ALA 95 - H ARG 46 far 0 90 0 - 9.9-13.6 Violated in 3 structures by 0.02 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.86: HB3 LEU 45 + H ARG 46 OK 86 87 100 99 2.3-4.3 1.8/665=67, 4.4=58...(10) Violated in 10 structures by 0.19 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.40: QD2 LEU 68 + H ARG 46 OK 40 95 43 99 3.6-8.4 2505/3.5=73, 2532=64...(9) HG LEU 65 - H ARG 46 far 0 78 0 - 8.6-12.5 Violated in 19 structures by 1.92 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.7-4.6 1952=78, 2.1/671=74...(12) HG LEU 73 - H ARG 46 far 0 65 0 - 9.2-14.0 QD2 LEU 93 - H ARG 346 far 0 81 0 - 9.5-25.3 Violated in 1 structures by 0.01 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.8-4.9 2.1/669=73, 3.1/667=71...(10) QD1 LEU 87 - H ARG 46 far 0 89 0 - 6.2-12.0 QD1 LEU 87 - H ARG 346 far 0 89 0 - 7.0-20.7 QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.3-11.4 Violated in 10 structures by 0.15 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.6 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 8.6-12.4 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 4 assignments used, quality = 0.93: HA LEU 45 + H PHE 47 OK 93 97 100 97 3.9-5.0 3.6/397=87, 1958/132=66 HA ARG 66 - H PHE 47 far 0 68 0 - 7.1-11.1 HA LYS 80 - H PHE 347 far 0 90 0 - 7.1-44.2 HA LEU 84 - H PHE 47 far 0 97 0 - 9.9-15.1 Violated in 1 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.93: HB2 PHE 47 + H PHE 47 OK 93 95 100 99 2.1-3.7 4.0=73, 1.8/675=66...(10) HB2 PHE 50 - H PHE 47 far 2 65 3 - 5.0-8.1 HD2 ARG 108 - H PHE 47 far 0 92 0 - 6.0-25.1 Violated in 1 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 2.1-3.1 4.0=77, 1.8/674=75...(13) HB2 CYS 49 - H PHE 47 poor 7 60 43 29 4.2-6.9 2002/3.6=19, 662/397=7 HD3 ARG 66 - H PHE 47 far 0 93 0 - 9.1-14.3 HE2 LYS 80 - H PHE 347 far 0 60 0 - 9.2-44.7 HD2 ARG 78 - H PHE 347 far 0 97 0 - 9.7-37.7 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.70: HA ARG 44 + H PHE 47 OK 70 76 100 93 3.0-4.1 745/132=48, 1846=42...(9) HB3 TRP 72 - H PHE 47 far 10 99 10 - 5.2-12.7 QB PRO 40 - H PHE 47 far 0 83 0 - 8.1-10.4 HD3 ARG 78 - H PHE 347 far 0 90 0 - 8.9-38.5 HG2 GLN 64 - H PHE 47 far 0 57 0 - 9.6-13.0 HB3 TRP 72 - H PHE 347 far 0 99 0 - 9.6-38.0 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.90: QB ARG 46 + H PHE 47 OK 90 93 100 96 2.2-3.3 4.0=71, 3.5/397=52...(9) HB2 LEU 65 - H PHE 47 far 0 99 0 - 5.8-10.0 HB2 ARG 74 - H PHE 347 far 0 89 0 - 6.6-40.0 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 2 out of 7 assignments used, quality = 0.93: QB ALA 43 + H PHE 47 OK 77 96 93 88 3.5-5.7 1627/677=54, 1653/397=40...(6) QG ARG 46 + H PHE 47 OK 67 68 100 98 1.7-4.6 2.1/677=83, 4.7=65...(5) HG LEU 45 - H PHE 47 poor 20 99 20 - 4.3-7.8 QG ARG 48 - H PHE 47 far 7 100 8 - 4.7-6.5 HG2 LYS 80 - H PHE 347 far 0 100 0 - 7.9-43.7 QB ALA 95 - H PHE 47 far 0 98 0 - 8.1-12.2 Violated in 4 structures by 0.03 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 0 97 0 - 6.0-13.1 QD2 LEU 87 - H PHE 347 far 0 97 0 - 7.1-19.2 Violated in 20 structures by 2.98 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 97 100 100 97 3.6-5.2 3.6/124=54, 1584/684=44...(9) HA ALA 42 + H LEU 45 OK 81 90 98 92 2.9-4.1 1583/3.7=52, 1578=35...(8) HA2 GLY 39 - H LEU 45 far 2 85 3 - 5.0-9.9 HA LEU 68 - H LEU 45 far 0 73 0 - 6.6-10.7 HA GLU 90 - H LEU 345 far 0 99 0 - 7.9-53.7 HA GLU 90 - H LEU 45 far 0 99 0 - 9.0-14.4 Violated in 1 structures by 0.03 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 HA LYS 80 - H LEU 345 far 0 60 0 - 5.6-44.9 HA3 GLY 94 - H LEU 345 far 0 65 0 - 7.6-56.5 HA2 GLY 94 - H LEU 345 far 0 100 0 - 8.5-55.4 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 4 assignments used, quality = 0.88: QD ARG 46 + H LEU 45 OK 88 90 100 98 3.4-5.2 2.9/684=84, 1962/125=60...(8) HA LEU 73 - H LEU 345 far 0 100 0 - 6.7-40.9 HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.2-11.8 HA LEU 73 - H LEU 45 far 0 100 0 - 9.9-16.2 Violated in 3 structures by 0.06 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.4-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 2 65 3 - 5.5-13.2 QB PRO 40 - H LEU 45 far 0 100 0 - 6.5-8.1 HB3 TRP 72 - H LEU 345 far 0 65 0 - 6.7-39.1 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 6 assignments used, quality = 0.92: QB ARG 46 + H LEU 45 OK 92 99 100 93 3.9-4.8 664/126=74, 2.9/682=45...(5) HB2 ARG 74 - H LEU 345 far 2 100 3 - 4.7-37.5 HB3 GLU 81 - H LEU 45 far 0 78 0 - 8.2-22.1 HB3 GLU 81 - H LEU 345 far 0 78 0 - 8.6-50.6 HB2 LEU 93 - H LEU 345 far 0 95 0 - 8.8-53.0 HB2 LEU 65 - H LEU 45 far 0 60 0 - 9.1-13.7 Violated in 19 structures by 0.38 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 2 out of 9 assignments used, quality = 0.98: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.1-3.6 3.7=73, 1.8/687=47...(15) QB ARG 48 + H LEU 45 OK 30 89 80 42 3.6-5.3 ~1958=13, 747/3.0=10...(7) QD LYS 80 - H LEU 345 far 4 73 5 - 4.1-28.1 QE MET 83 - H LEU 345 far 0 99 0 - 4.8-18.5 HB2 LEU 86 - H LEU 45 far 0 100 0 - 7.3-15.7 QE MET 83 - H LEU 45 far 0 99 0 - 7.7-13.2 HB2 ARG 108 - H LEU 45 far 0 100 0 - 8.0-25.7 HB2 LEU 86 - H LEU 345 far 0 100 0 - 8.2-47.4 Violated in 7 structures by 0.04 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.97: HG LEU 45 + H LEU 45 OK 94 95 100 99 1.5-4.0 1949=62, 2.1/688=51...(14) QB ALA 43 + H LEU 45 OK 55 85 83 78 4.1-5.1 3.7/124=35, 2.1/680=26...(9) QG ARG 48 - H LEU 45 far 2 97 3 - 4.0-7.2 QG ARG 46 - H LEU 45 far 2 85 3 - 3.4-5.9 HG2 LYS 80 - H LEU 345 far 0 99 0 - 5.5-44.4 Violated in 12 structures by 0.28 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 2 out of 3 assignments used, quality = 0.79: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.0-3.6 3.7=86, 1.8/685=59...(14) QB ALA 42 + H LEU 45 OK 27 63 98 44 3.8-5.0 2.1/680=26, 4.7/686=12...(4) Violated in 1 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.7-3.6 1950=79, 2.1/1949=70...(14) Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 1.7-4.4 2.1/1949=74, 2.1/688=73...(11) QD1 LEU 87 - H LEU 45 far 13 89 15 - 4.8-11.6 QD1 LEU 87 - H LEU 345 far 0 89 0 - 6.8-21.5 QD1 LEU 84 - H LEU 345 far 0 89 0 - 8.4-19.5 QD1 LEU 65 - H LEU 45 far 0 100 0 - 8.4-11.9 QD2 LEU 89 - H LEU 45 far 0 85 0 - 9.1-15.4 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.9-17.1 Violated in 9 structures by 0.11 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 68.40 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.92: HG3 ARG 44 + H LEU 45 OK 92 100 100 92 2.2-5.3 1.8/1850=76, 707/124=61...(5) Violated in 4 structures by 0.04 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 0 out of 2 assignments used, quality = 0.00: HA TRP 72 - H ALA 43 far 10 99 10 - 4.8-13.3 HA TRP 72 - H ALA 343 far 7 99 8 - 5.1-37.9 Violated in 19 structures by 2.41 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.88: QD ARG 46 + H ALA 43 OK 88 90 100 98 3.2-5.9 ~1584=57, ~1627=54...(7) HA LEU 73 - H ALA 343 far 2 100 3 - 6.7-36.9 HD2 ARG 70 - H ALA 43 far 0 97 0 - 8.6-16.8 HA LEU 73 - H ALA 43 far 0 100 0 - 8.8-16.4 Violated in 5 structures by 0.11 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 97 100 100 98 4.5-5.4 3.0/121=82, ~716=39...(7) QB PRO 40 + H ALA 43 OK 94 100 98 96 4.1-5.2 2.2/740=80, ~1631=50...(5) HB3 TRP 72 + H ALA 43 OK 37 65 65 88 3.6-12.4 2633/3.1=46, ~2635=43...(5) HB3 TRP 72 - H ALA 343 far 7 65 10 - 5.0-36.3 QB PRO 40 - H ALA 343 far 0 100 0 - 6.9-21.3 Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 71 - H ALA 43 poor 16 57 28 - 5.0-12.4 QG GLN 105 - H ALA 343 far 2 85 3 - 6.5-30.9 HG2 GLU 81 - H ALA 343 far 0 100 0 - 7.1-44.8 HG2 GLU 81 - H ALA 43 far 0 100 0 - 7.4-23.0 HB2 PRO 98 - H ALA 343 far 0 83 0 - 8.1-57.0 QG GLN 82 - H ALA 43 far 0 68 0 - 8.9-20.0 Violated in 19 structures by 2.48 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.3 3.1=99, 716/121=37...(9) HG LEU 45 - H ALA 43 far 5 99 5 - 4.1-7.1 HG2 LYS 80 - H ALA 343 far 0 93 0 - 7.2-40.5 QG ARG 48 - H ALA 43 far 0 97 0 - 7.3-10.5 QG ARG 74 - H ALA 343 far 0 78 0 - 7.9-25.7 QG ARG 74 - H ALA 43 far 0 78 0 - 9.5-19.1 HG2 LYS 80 - H ALA 43 far 0 93 0 - 9.7-21.9 QB ALA 43 - H ALA 343 far 0 100 0 - 9.7-14.2 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 4 assignments used, quality = 0.74: QB ALA 42 + H ALA 43 OK 74 83 100 89 1.9-3.3 3.7=60, 700/4.4=30...(7) QB ALA 102 - H ALA 343 far 0 89 0 - 6.7-26.7 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 5 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 3.3-3.5 3.6=75, 2.1/698=66...(8) HA2 GLY 39 - H ALA 43 far 13 85 15 - 4.4-6.7 HA LEU 68 - H ALA 43 far 0 73 0 - 5.9-12.4 HA GLU 90 - H ALA 343 far 0 99 0 - 8.7-49.8 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 3 assignments used, quality = 0.83: QB ALA 42 + H ALA 42 OK 83 95 100 88 2.0-2.3 3.0=80, 698/4.4=21...(6) QB ALA 102 - H ALA 342 far 0 97 0 - 6.3-26.7 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 = 0.72: HB3 GLU 41 + H ALA 42 OK 72 100 100 72 2.9-3.8 4.5=50, 733/4.6=29...(4) QE MET 83 - H ALA 342 far 0 68 0 - 5.5-15.3 QE MET 83 - H ALA 42 far 0 68 0 - 6.8-14.9 QB ARG 48 - H ALA 42 far 0 89 0 - 7.0-10.0 HB3 ARG 74 - H ALA 342 far 0 100 0 - 8.1-38.8 HG LEU 87 - H ALA 42 far 0 98 0 - 8.7-17.8 HG LEU 86 - H ALA 42 far 0 99 0 - 8.9-18.3 Violated in 13 structures by 0.05 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 6 assignments used, quality = 0.51: QB PRO 40 + H ALA 42 OK 51 95 100 54 4.6-5.4 1511/580=22, 695/4.4=21...(4) HB3 TRP 72 - H ALA 42 poor 19 93 20 - 4.8-14.3 HB3 TRP 72 - H ALA 342 far 9 93 10 - 5.3-35.4 HA ARG 44 - H ALA 42 far 2 90 3 - 6.5-7.6 QB PRO 40 - H ALA 342 far 0 95 0 - 7.2-21.5 HD3 ARG 78 - H ALA 42 far 0 76 0 - 9.9-30.4 Violated in 3 structures by 0.02 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 3 out of 8 assignments used, quality = 0.87: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 QB PRO 40 + H ARG 44 OK 35 81 68 65 4.6-6.8 702/579=25, 1567/647=25...(8) HB3 TRP 72 + H ARG 44 OK 24 99 33 76 3.7-10.9 2633/1655=45, 3.9/54=37...(6) HB3 TRP 72 - H ARG 344 far 5 99 5 - 4.7-37.6 QB TYR 52 - H GLU 354 far 2 47 5 - 3.3-47.5 QB TYR 52 - H GLU 54 far 2 47 5 - 5.0-6.3 QB PRO 40 - H ARG 344 far 0 81 0 - 7.8-23.4 HD3 ARG 78 - H ARG 44 far 0 92 0 - 9.5-26.4 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 6 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 1.8-5.6 1.8/706=92, 4.0/710=79...(8) HD3 PRO 75 - H ARG 344 far 5 99 5 - 5.3-39.9 QD ARG 74 - H ARG 344 far 0 98 0 - 7.2-24.3 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.0-14.5 QD ARG 74 - H ARG 44 far 0 98 0 - 9.1-16.6 HD2 ARG 44 - H ARG 344 far 0 100 0 - 9.3-45.9 Violated in 4 structures by 0.04 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 3.1-5.4 4.0/710=67, 1.8/705=66...(8) HB2 CYS 69 - H ARG 44 poor 18 71 25 - 3.8-11.4 HB3 ASP 37 - H ARG 44 far 0 95 0 - 7.9-14.4 HB3 PHE 50 - H GLU 354 far 0 75 0 - 8.6-60.2 HB3 PHE 50 - H ARG 44 far 0 96 0 - 9.4-12.6 Violated in 5 structures by 0.06 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 1.7-4.3 5.0=86, 3.0/710=83...(12) 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 2.1-3.6 4.1=91, 1.8/710=81...(9) QD1 LEU 73 - H ARG 44 far 7 92 8 - 5.0-9.9 QD1 LEU 73 - H ARG 344 far 0 92 0 - 6.7-17.1 QD2 LEU 62 - H GLU 54 far 0 77 0 - 7.8-10.9 QD2 LEU 62 - H GLU 354 far 0 77 0 - 8.9-33.9 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 1.8-4.6 5.0=85, 3.0/710=83...(10) QD2 LEU 65 - H GLU 354 far 0 49 0 - 7.5-33.1 QD2 LEU 65 - H ARG 44 far 0 68 0 - 7.7-11.3 QD2 LEU 65 - H GLU 54 far 0 49 0 - 8.5-10.8 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 5 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-3.6 4.1=75, 1.8/708=67...(7) HB3 LYS 80 - H ARG 344 far 0 92 0 - 6.5-45.4 HB3 LYS 80 - H ARG 44 far 0 92 0 - 9.7-19.2 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 14 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 2.9=100 HD3 PRO 58 - H GLU 54 far 10 96 10 - 5.1-9.0 HD3 PRO 98 - H GLU 54 far 5 99 5 - 2.6-14.3 HD3 PRO 58 - H GLU 354 far 5 96 5 - 5.1-65.3 QA GLY 128 - H GLU 354 far 0 97 0 - 6.0-44.8 HD2 PRO 97 - H GLU 54 far 0 98 0 - 6.2-11.1 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.2-9.2 HA GLU 81 - H ARG 344 far 0 80 0 - 6.5-47.6 HA ARG 48 - H ARG 44 far 0 80 0 - 6.8-9.2 HA ARG 66 - H ARG 44 far 0 47 0 - 7.7-14.1 HD2 PRO 97 - H GLU 354 far 0 98 0 - 8.6-70.1 HA GLU 54 - H GLU 354 far 0 100 0 - 9.2-69.6 HA GLU 81 - H ARG 44 far 0 80 0 - 9.4-19.6 HA ARG 48 - H GLU 354 far 0 99 0 - 9.7-61.2 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 11 assignments used, quality = 0.73: QD ARG 46 + H ARG 44 OK 64 81 93 86 4.1-6.4 682/124=35, 1580/3.6=34...(6) HB2 PHE 47 + H ARG 44 OK 24 72 45 73 3.8-8.4 ~1809=46, 1810/3.0=39...(4) HD2 ARG 108 - H ARG 44 far 4 75 5 - 6.2-24.8 HA LEU 73 - H ARG 344 far 3 53 5 - 4.8-39.4 HD3 PRO 97 - H GLU 54 far 2 76 3 - 6.3-10.0 HD3 PRO 97 - H GLU 354 far 0 76 0 - 7.8-68.9 HA LEU 73 - H ARG 44 far 0 53 0 - 7.9-14.3 HB2 PHE 50 - H GLU 354 far 0 100 0 - 7.9-60.2 QD ARG 103 - H GLU 54 far 0 92 0 - 9.4-17.5 HD2 ARG 108 - H ARG 344 far 0 75 0 - 9.7-41.1 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.9-12.7 Violated in 1 structures by 0.01 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 17 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.1-2.7 3.4=100 HB3 PRO 98 - H GLU 54 far 3 68 5 - 2.9-16.2 HB3 PRO 97 - H GLU 54 far 0 83 0 - 5.9-12.8 HG LEU 68 - H ARG 44 far 0 51 0 - 6.1-10.8 QB GLN 82 - H ARG 44 far 0 69 0 - 6.2-17.7 QG PRO 75 - H ARG 344 far 0 45 0 - 6.5-26.2 HB2 GLU 81 - H ARG 44 far 0 82 0 - 7.2-19.7 QB GLU 76 - H ARG 344 far 0 53 0 - 7.3-25.7 QB GLU 54 - H GLU 354 far 0 100 0 - 8.2-52.9 HB3 GLU 60 - H GLU 354 far 0 97 0 - 8.3-60.9 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.3-10.9 HB2 GLU 81 - H ARG 344 far 0 82 0 - 8.5-49.3 QB GLU 76 - H ARG 44 far 0 53 0 - 8.5-19.9 HG LEU 93 - H ARG 344 far 0 65 0 - 8.7-49.6 QG PRO 75 - H ARG 44 far 0 45 0 - 9.5-16.3 QB GLN 82 - H ARG 344 far 0 69 0 - 9.7-28.3 HG LEU 93 - H GLU 354 far 0 87 0 - 10.0-64.1 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 7 assignments used, quality = 0.76: HB2 ARG 44 + H ARG 44 OK 76 81 100 94 2.1-3.6 4.1=63, 1.8/708=39...(7) HB3 LEU 68 - H ARG 44 far 2 65 3 - 4.9-9.6 HB3 LYS 80 - H ARG 344 far 0 82 0 - 6.5-45.4 QB ALA 117 - H GLU 354 far 0 71 0 - 7.5-35.1 HB3 LYS 80 - H ARG 44 far 0 82 0 - 9.7-19.2 Violated in 5 structures by 0.01 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 13 assignments used, quality = 0.80: QB ALA 43 + H ARG 44 OK 80 82 100 98 2.2-3.0 1655=85, 697/121=47...(12) HG LEU 45 - H ARG 44 poor 18 79 23 - 3.3-6.3 QB ALA 95 - H GLU 54 far 15 100 15 - 3.4-8.6 QB ALA 95 - H GLU 354 far 5 100 5 - 2.4-39.3 QG ARG 48 - H ARG 44 far 0 76 0 - 4.9-8.8 QG ARG 74 - H ARG 344 far 0 60 0 - 6.1-24.6 HG2 LYS 80 - H ARG 344 far 0 70 0 - 6.9-43.0 QG ARG 66 - H ARG 44 far 0 69 0 - 8.2-14.6 QG ARG 48 - H GLU 354 far 0 97 0 - 8.7-45.4 HG2 LYS 80 - H ARG 44 far 0 70 0 - 9.3-20.0 QG ARG 74 - H ARG 44 far 0 60 0 - 9.4-17.4 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 2 assignments used, quality = 0.00: Violated in 20 structures by 5.43 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 10 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.2 3.6=88, 96/2093=22...(9) HA2 GLY 57 - H GLU 54 far 3 65 5 - 4.4-7.5 HA GLU 53 - H GLU 354 far 0 100 0 - 5.8-68.7 HA2 GLY 57 - H GLU 354 far 0 65 0 - 6.3-65.3 HA THR 56 - H GLU 54 far 0 87 0 - 7.0-7.2 HA ALA 117 - H GLU 354 far 0 99 0 - 7.0-63.2 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.1-9.9 HA GLU 60 - H GLU 354 far 0 96 0 - 9.4-59.8 HA GLU 67 - H ARG 44 far 0 55 0 - 9.7-14.0 HA THR 56 - H GLU 354 far 0 87 0 - 9.9-64.2 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 13 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 2.9=100 HD3 PRO 58 - H GLU 54 far 6 63 10 - 5.1-9.0 HD3 PRO 98 - H GLU 54 far 4 82 5 - 2.6-14.3 HD3 PRO 58 - H GLU 354 far 3 63 5 - 5.1-65.3 QA GLY 128 - H GLU 354 far 0 81 0 - 6.0-44.8 HD2 PRO 97 - H GLU 54 far 0 69 0 - 6.2-11.1 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.2-9.2 HA GLU 81 - H ARG 344 far 0 100 0 - 6.5-47.6 HA ARG 48 - H ARG 44 far 0 100 0 - 6.8-9.2 HD2 PRO 97 - H GLU 354 far 0 69 0 - 8.6-70.1 HA GLU 54 - H GLU 354 far 0 82 0 - 9.2-69.6 HA GLU 81 - H ARG 44 far 0 100 0 - 9.4-19.6 HA ARG 48 - H GLU 354 far 0 82 0 - 9.7-61.2 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 8 assignments used, quality = 1.00: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 92 100 100 92 3.4-4.7 3.6/121=58, 3.0/579=53...(8) HA2 GLY 39 - H ARG 44 far 0 100 0 - 5.7-9.0 HA LEU 68 - H ARG 44 far 0 99 0 - 5.8-10.6 HA LEU 96 - H GLU 54 far 0 80 0 - 6.2-10.4 HA LEU 96 - H GLU 354 far 0 80 0 - 6.5-69.2 HA GLU 90 - H ARG 344 far 0 76 0 - 6.7-52.2 HA GLU 90 - H ARG 44 far 0 76 0 - 9.7-15.4 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 2.1-2.2 3.6=97, 2182/2.9=22...(9) HA GLU 53 - H GLU 354 far 0 69 0 - 5.8-68.7 HA THR 56 - H GLU 54 far 0 81 0 - 7.0-7.2 HA ALA 117 - H GLU 354 far 0 79 0 - 7.0-63.2 HA GLU 60 - H GLU 354 far 0 49 0 - 9.4-59.8 HA THR 56 - H GLU 354 far 0 81 0 - 9.9-64.2 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 13 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.2-3.0 1655=97, 697/121=48...(12) HG LEU 45 - H ARG 44 poor 14 99 25 58 3.3-6.3 1949/124=42, 3.0/1343=9...(6) QB ALA 95 - H GLU 54 poor 10 81 28 46 3.4-8.6 8171/4.6=28, 246/61=11...(4) QB ALA 95 - H GLU 354 far 4 81 5 - 2.4-39.3 QG ARG 48 - H ARG 44 far 2 97 3 - 4.9-8.8 QG ARG 74 - H ARG 344 far 0 81 0 - 6.1-24.6 HG2 LYS 80 - H ARG 344 far 0 92 0 - 6.9-43.0 QG ARG 66 - H ARG 44 far 0 90 0 - 8.2-14.6 QG ARG 48 - H GLU 354 far 0 76 0 - 8.7-45.4 HG2 LYS 80 - H ARG 44 far 0 92 0 - 9.3-20.0 QG ARG 74 - H ARG 44 far 0 81 0 - 9.4-17.4 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 13 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.6-2.9 3.0=100 HA3 GLY 94 - H VAL 404 far 0 93 0 - 6.4-63.0 HD2 PRO 97 - H VAL 104 far 0 90 0 - 6.5-11.6 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.2-12.3 HA3 GLY 94 - H GLU 341 far 0 75 0 - 7.2-52.1 HD2 PRO 97 - H VAL 404 far 0 90 0 - 7.3-64.5 HD3 PRO 112 - H VAL 104 far 0 100 0 - 7.6-13.1 HA2 GLY 110 - H VAL 104 far 0 89 0 - 8.7-15.7 HA LYS 80 - H VAL 104 far 0 96 0 - 8.8-22.5 HA GLU 113 - H VAL 104 far 0 100 0 - 8.8-14.1 HA LYS 80 - H GLU 341 far 0 77 0 - 9.3-40.2 HD2 PRO 97 - H GLU 341 far 0 72 0 - 9.6-53.1 HA LEU 62 - H VAL 104 far 0 81 0 - 9.8-15.0 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 5 assignments used, quality = 0.91: QD1 LEU 96 + H VAL 104 OK 91 96 95 100 3.4-11.9 3591/3.3=79, 3589/728=71...(13) QD1 LEU 96 - H VAL 404 far 5 96 5 - 5.3-33.2 QD1 LEU 96 - H GLU 341 far 0 77 0 - 7.3-23.7 Violated in 7 structures by 0.41 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 25 assignments used, quality = 0.97: QQG VAL 104 + H VAL 104 OK 95 97 100 97 1.7-2.7 3.3=60, 1.9/728=60...(16) QG2 ILE 100 + H VAL 104 OK 50 87 80 72 2.5-5.1 3.2/737=19, 1609/725=19...(12) QD1 LEU 122 - H VAL 104 poor 12 95 33 40 3.1-7.7 4007/3561=15, 3994/486=9...(7) QD1 ILE 100 - H VAL 104 far 2 100 3 - 4.0-6.9 QG1 VAL 77 - H GLU 41 far 0 62 0 - 4.5-25.0 QD2 LEU 122 - H VAL 104 far 0 93 0 - 4.9-9.5 QD2 LEU 86 - H GLU 41 far 0 82 0 - 5.4-15.4 QG2 ILE 100 - H VAL 404 far 0 87 0 - 5.5-33.5 QG1 VAL 88 - H VAL 104 far 0 71 0 - 6.0-12.4 QD1 ILE 100 - H VAL 404 far 0 100 0 - 6.8-36.4 QG2 VAL 77 - H GLU 41 far 0 84 0 - 6.9-22.8 QQG VAL 104 - H GLU 341 far 0 80 0 - 7.1-07.3 QD1 LEU 122 - H VAL 404 far 0 95 0 - 7.5-36.6 QQG VAL 104 - H VAL 404 far 0 97 0 - 7.5-16.1 QD2 LEU 86 - H VAL 404 far 0 99 0 - 7.6-26.5 QD2 LEU 122 - H VAL 404 far 0 93 0 - 8.3-38.6 QG2 ILE 100 - H GLU 341 far 0 68 0 - 8.7-23.8 QD2 LEU 86 - H VAL 104 far 0 99 0 - 9.0-14.0 QG1 VAL 77 - H VAL 404 far 0 81 0 - 9.0-20.8 QG2 VAL 77 - H VAL 404 far 0 100 0 - 9.1-19.8 QD2 LEU 86 - H GLU 341 far 0 82 0 - 9.5-17.4 QD1 ILE 100 - H GLU 341 far 0 85 0 - 9.5-26.5 QD1 LEU 122 - H GLU 341 far 0 76 0 - 9.6-26.4 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 3 out of 7 assignments used, quality = 0.98: QB ALA 102 + H VAL 104 OK 95 100 98 97 4.8-5.2 242/486=66, 3593/3.3=42...(8) QB ALA 42 + H GLU 41 OK 36 85 100 43 4.0-4.6 700/4.6=43 HB3 LEU 118 + H VAL 104 OK 36 83 48 91 4.3-6.4 3586/3.0=34, ~3941=22...(12) QB ALA 102 - H GLU 341 far 4 85 5 - 4.1-26.2 QB ALA 102 - H VAL 404 far 0 100 0 - 5.4-36.2 Violated in 17 structures by 0.19 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 20 assignments used, quality = 0.88: HB VAL 104 + H VAL 104 OK 88 100 100 88 2.2-3.6 3576=50, 1.9/3582=43...(8) HB3 GLN 101 - H GLU 341 far 2 73 3 - 4.4-50.9 HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.9-6.6 HB3 PRO 98 - H GLU 341 far 0 58 0 - 5.0-56.6 HB2 PRO 109 - H VAL 104 far 0 71 0 - 5.8-11.4 QB GLU 76 - H VAL 404 far 0 71 0 - 5.8-32.2 HB3 GLU 81 - H GLU 41 far 0 51 0 - 6.0-25.5 HB3 PRO 98 - H VAL 404 far 0 76 0 - 6.2-68.2 QG PRO 75 - H GLU 341 far 0 62 0 - 6.5-23.3 HB3 GLN 101 - H VAL 404 far 0 92 0 - 6.8-62.6 QB GLU 76 - H GLU 41 far 0 54 0 - 7.1-23.3 QG PRO 75 - H VAL 104 far 0 81 0 - 7.2-21.9 HB3 GLU 81 - H GLU 341 far 0 51 0 - 8.2-45.8 HB3 PRO 98 - H VAL 104 far 0 76 0 - 8.2-11.6 HB3 GLU 81 - H VAL 104 far 0 68 0 - 8.6-22.6 QB ARG 70 - H GLU 341 far 0 76 0 - 8.7-23.6 QG PRO 75 - H VAL 404 far 0 81 0 - 9.1-34.1 QB ARG 123 - H VAL 104 far 0 99 0 - 9.4-13.0 QG PRO 75 - H GLU 41 far 0 62 0 - 9.5-20.5 QB GLU 76 - H GLU 341 far 0 54 0 - 9.6-25.7 Violated in 5 structures by 0.11 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 10 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 2.4-4.7 3561=91, 445/3.6=68...(16) HA LEU 73 - H GLU 341 far 5 100 5 - 5.2-36.3 QD ARG 46 - H GLU 41 far 0 85 0 - 6.2-9.1 HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.4-10.3 HD2 ARG 70 - H GLU 341 far 0 99 0 - 7.1-39.5 HA LEU 73 - H GLU 41 far 0 100 0 - 7.5-17.9 QD ARG 103 - H VAL 404 far 0 81 0 - 7.6-43.3 HD3 PRO 97 - H VAL 404 far 0 85 0 - 8.2-63.1 HD3 PRO 97 - H GLU 341 far 0 100 0 - 9.0-51.7 QD ARG 103 - H GLU 341 far 0 98 0 - 9.6-32.0 Violated in 2 structures by 0.00 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 2.8-3.5 4.0=100 HB3 TRP 72 - H GLU 341 far 10 96 10 - 3.5-35.1 HB3 TRP 72 - H GLU 41 poor 5 96 25 20 4.0-13.6 10/3.6=12, 1550/1558=7 QB PRO 40 - H GLU 341 far 5 92 5 - 5.5-20.7 HA ARG 44 - H GLU 41 far 0 87 0 - 7.0-9.3 HD3 ARG 78 - H GLU 41 far 0 81 0 - 7.7-29.4 QB PRO 40 - H VAL 404 far 0 73 0 - 9.9-30.0 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 2 out of 19 assignments used, quality = 0.95: HB3 GLU 41 + H GLU 41 OK 93 96 100 98 3.1-3.6 1.8/736=74, 3.9=52...(6) HG2 ARG 103 + H VAL 104 OK 27 54 60 83 1.8-4.8 3.0/3569=34, 2.5/3561=31...(11) HB ILE 100 - H VAL 104 far 14 83 18 - 3.4-6.6 HB3 ARG 74 - H GLU 341 far 0 97 0 - 6.8-39.0 QB ARG 48 - H GLU 41 far 0 71 0 - 6.8-11.8 HG LEU 84 - H VAL 104 far 0 79 0 - 6.9-19.4 HG LEU 86 - H GLU 41 far 0 100 0 - 8.1-19.8 HG2 ARG 123 - H VAL 104 far 0 75 0 - 8.2-14.2 HG3 PRO 112 - H VAL 104 far 0 75 0 - 8.3-14.2 HB ILE 100 - H VAL 404 far 0 83 0 - 8.3-62.7 HG LEU 87 - H GLU 41 far 0 100 0 - 8.5-17.9 HB3 GLU 41 - H VAL 404 far 0 77 0 - 8.5-49.6 HB ILE 100 - H GLU 341 far 0 99 0 - 8.6-51.1 HG2 ARG 103 - H VAL 404 far 0 54 0 - 8.9-61.0 HG LEU 87 - H GLU 341 far 0 100 0 - 9.1-40.0 HG LEU 86 - H GLU 341 far 0 100 0 - 9.3-41.2 HG LEU 87 - H VAL 104 far 0 85 0 - 9.6-17.8 HB3 GLU 53 - H VAL 104 far 0 70 0 - 9.6-18.0 QB ARG 48 - H VAL 104 far 0 54 0 - 9.7-19.5 Violated in 16 structures by 0.23 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 11 assignments used, quality = 0.97: HG2 GLU 41 + H GLU 41 OK 97 100 100 97 1.9-3.2 1.8/735=65, 26/736=65...(5) QB GLN 107 - H VAL 104 far 8 62 13 - 4.0-8.7 QG GLU 99 - H VAL 104 far 0 68 0 - 5.9-9.3 HB VAL 88 - H VAL 104 far 0 85 0 - 6.9-13.6 HG2 GLU 41 - H VAL 404 far 0 84 0 - 7.1-46.6 QG GLU 99 - H VAL 404 far 0 68 0 - 7.3-48.0 QG GLU 99 - H GLU 341 far 0 87 0 - 8.2-37.2 HB2 LEU 87 - H GLU 41 far 0 99 0 - 8.6-17.5 QG GLU 125 - H VAL 104 far 0 72 0 - 9.1-14.5 HB2 LEU 87 - H GLU 341 far 0 99 0 - 9.8-40.6 HB2 PRO 126 - H VAL 104 far 0 82 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 12 assignments used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 1.8-3.3 1.8/734=78, 3.0/736=64...(5) HG3 GLU 81 - H GLU 41 far 0 76 0 - 5.9-25.2 HG2 PRO 98 - H GLU 341 far 0 97 0 - 6.2-57.2 HB VAL 77 - H GLU 41 far 0 99 0 - 6.7-29.3 HG3 GLU 81 - H GLU 341 far 0 76 0 - 7.3-44.4 HG3 GLU 41 - H VAL 404 far 0 85 0 - 7.8-47.5 HG2 PRO 98 - H VAL 404 far 0 80 0 - 8.0-69.0 HB2 MET 83 - H GLU 341 far 0 76 0 - 8.0-39.1 HB2 MET 83 - H GLU 41 far 0 76 0 - 8.6-17.2 HG3 PRO 58 - H VAL 104 far 0 85 0 - 8.8-16.9 HG3 GLU 81 - H VAL 104 far 0 58 0 - 9.3-23.2 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 19 assignments used, quality = 0.92: HB2 GLU 41 + H GLU 41 OK 92 100 100 92 2.3-3.4 1.8/733=49, 26/734=47...(5) QG PRO 38 - H GLU 41 far 5 98 5 - 4.1-7.0 HB2 GLN 101 - H VAL 104 far 0 85 0 - 4.9-6.3 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.1-7.6 HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.3-7.3 HB2 GLN 101 - H GLU 341 far 0 100 0 - 5.6-49.5 HG3 GLN 101 - H GLU 341 far 0 100 0 - 6.0-51.3 QB GLU 99 - H VAL 104 far 0 81 0 - 6.1-9.1 HB2 GLN 101 - H VAL 404 far 0 85 0 - 6.7-61.1 HB3 PRO 58 - H VAL 104 far 0 64 0 - 6.8-14.1 HB2 GLU 41 - H VAL 404 far 0 85 0 - 6.9-48.7 HG3 GLN 101 - H VAL 404 far 0 85 0 - 7.1-62.9 HB3 PRO 97 - H VAL 404 far 0 64 0 - 7.9-66.9 QB GLU 99 - H VAL 404 far 0 81 0 - 8.1-48.6 HB3 PRO 97 - H VAL 104 far 0 64 0 - 8.2-10.6 QB GLU 99 - H GLU 341 far 0 98 0 - 8.4-37.8 HB3 PRO 58 - H VAL 404 far 0 64 0 - 8.5-59.9 HB3 PRO 97 - H GLU 341 far 0 83 0 - 8.9-55.4 QG PRO 38 - H GLU 341 far 0 98 0 - 9.2-17.3 Violated in 2 structures by 0.02 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 13 assignments used, quality = 0.60: HA ILE 100 + H VAL 104 OK 60 79 90 85 2.3-5.8 3.2/1676=38, 3455/4.7=23...(13) HA ALA 43 - H GLU 41 far 0 68 0 - 5.9-7.2 HA GLU 90 - H VAL 104 far 0 72 0 - 6.1-13.9 HD2 PRO 75 - H GLU 341 far 0 78 0 - 7.1-37.8 HA ILE 100 - H VAL 404 far 0 79 0 - 7.9-62.0 HB3 SER 79 - H GLU 41 far 0 71 0 - 8.1-25.4 HB3 SER 79 - H VAL 104 far 0 54 0 - 8.7-25.3 HA PHE 92 - H VAL 104 far 0 45 0 - 8.9-11.6 HA GLU 90 - H VAL 404 far 0 72 0 - 9.4-59.5 HA ILE 100 - H GLU 341 far 0 97 0 - 9.5-50.1 HA PHE 92 - H VAL 404 far 0 45 0 - 9.6-58.2 HB3 SER 111 - H VAL 104 far 0 47 0 - 9.7-14.6 HD2 PRO 75 - H VAL 104 far 0 60 0 - 9.9-24.1 Violated in 11 structures by 0.53 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.89: HA GLN 101 + H VAL 104 OK 89 90 100 99 3.2-4.4 3526=69, 516/637=45...(11) HD3 PRO 109 - H VAL 104 far 0 78 0 - 5.7-9.6 HA GLN 101 - H GLU 341 far 0 72 0 - 7.3-48.4 HA GLN 101 - H VAL 404 far 0 90 0 - 9.3-60.1 Violated in 7 structures by 0.09 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 13 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA PRO 98 - H GLU 341 far 3 70 5 - 3.5-54.3 HA PRO 98 - H VAL 404 far 0 89 0 - 6.0-66.0 HA LEU 118 - H VAL 104 far 0 93 0 - 6.1-7.3 HA GLU 99 - H VAL 104 far 0 65 0 - 6.5-8.9 HA GLU 99 - H VAL 404 far 0 65 0 - 6.6-65.9 HA PRO 98 - H VAL 104 far 0 89 0 - 6.9-9.4 HA GLU 99 - H GLU 341 far 0 49 0 - 7.7-53.7 HA GLU 76 - H VAL 404 far 0 92 0 - 8.0-49.1 HA LEU 86 - H VAL 404 far 0 96 0 - 8.6-55.4 HA LEU 86 - H GLU 41 far 0 77 0 - 9.0-22.0 HA ARG 103 - H GLU 341 far 0 84 0 - 9.6-47.7 HA LEU 86 - H VAL 104 far 0 96 0 - 9.8-14.5 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 2 assignments used, quality = 0.73: HA PRO 40 + H ALA 43 OK 73 89 98 85 2.8-4.1 1631/697=75, 2.2/695=27...(4) HA PRO 40 - H ALA 343 far 0 89 0 - 9.7-36.0 Violated in 1 structures by 0.21 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HA LYS 80 - H ARG 348 far 2 68 3 - 5.3-46.6 HD2 PRO 40 - H ARG 48 far 2 60 3 - 5.6-15.3 HA ARG 66 - H ARG 48 far 0 90 0 - 7.6-11.7 HA GLU 81 - H ARG 348 far 0 89 0 - 8.4-50.4 HA3 GLY 94 - H ARG 48 far 0 63 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 47 + H ARG 48 OK 98 100 100 99 2.0-4.5 1.8/743=68, 4.6=68...(6) HB2 PHE 50 - H ARG 48 far 13 89 15 - 5.1-7.2 QD ARG 46 - H ARG 48 poor 5 78 28 25 3.9-6.7 59/3.6=10, 1810/745=9, 65/743=7 HD2 ARG 108 - H ARG 48 far 5 100 5 - 3.8-24.2 Violated in 12 structures by 0.22 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.6-4.2 4.6=84, 1.8/742=80...(6) HD2 ARG 78 - H ARG 348 far 0 85 0 - 7.5-40.0 HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.1-15.7 HD3 ARG 66 - H ARG 48 far 0 99 0 - 9.1-14.8 Violated in 1 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 99 2.2-4.6 2.1/747=86, 1173/3.0=70...(5) QD ARG 48 - H ARG 348 far 0 100 0 - 8.9-35.6 HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.8-11.0 Violated in 15 structures by 0.15 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.73: HA ARG 44 + H ARG 48 OK 73 87 100 84 2.4-4.9 676/132=59, 1809/4.6=38...(4) HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.2-13.4 HD3 ARG 78 - H ARG 348 far 0 81 0 - 6.7-40.9 QB PRO 40 - H ARG 48 far 0 92 0 - 8.1-11.8 HB3 TRP 72 - H ARG 348 far 0 96 0 - 9.5-40.4 Violated in 1 structures by 0.03 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 11 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.3 3.4=100 HG LEU 86 - H ARG 48 far 0 97 0 - 5.1-15.1 HG LEU 86 - H ARG 348 far 0 97 0 - 5.5-47.1 HB3 ARG 74 - H ARG 348 far 0 100 0 - 5.7-39.0 HG LEU 87 - H ARG 48 far 0 93 0 - 6.1-13.2 QE MET 83 - H ARG 348 far 0 81 0 - 6.5-19.7 HG LEU 87 - H ARG 348 far 0 93 0 - 6.6-45.7 HG2 ARG 78 - H ARG 348 far 0 68 0 - 8.0-39.5 QE MET 83 - H ARG 48 far 0 81 0 - 8.8-12.9 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.8-12.1 HG3 PRO 112 - H ARG 48 far 0 65 0 - 9.6-19.1 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 7 assignments used, quality = 0.96: QG ARG 48 + H ARG 48 OK 96 99 100 97 3.2-4.0 4.4=56, 2.1/744=52...(9) QG ARG 46 - H ARG 48 far 9 76 13 - 3.7-6.4 HG LEU 45 - H ARG 48 far 5 98 5 - 4.8-7.6 QB ALA 43 - H ARG 48 far 2 92 3 - 4.6-7.2 HG2 LYS 80 - H ARG 348 far 0 100 0 - 6.3-46.1 QB ALA 95 - H ARG 48 far 0 96 0 - 7.3-10.6 Violated in 19 structures by 0.33 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 3.8-6.2 1954=100, 764/1958=63...(5) QD1 LEU 87 - H ARG 48 lone 5 98 25 19 4.1-9.2 304/137=16, 3233/743=3 QD1 LEU 87 - H ARG 348 far 2 98 3 - 4.5-22.7 QD1 LEU 65 - H ARG 48 far 2 76 3 - 6.1-8.8 QD1 LEU 84 - H ARG 348 far 0 98 0 - 8.6-20.5 QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.0-12.8 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.3-15.3 QD2 LEU 89 - H ARG 348 far 0 99 0 - 9.9-29.8 Violated in 13 structures by 0.63 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 7 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.3-2.9 3.0=100 HD2 ARG 108 - H LEU 73 far 0 99 0 - 5.3-22.4 HD2 ARG 108 - H LEU 373 far 0 99 0 - 5.7-48.8 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.5-13.6 HB2 PHE 47 - H LEU 373 far 0 97 0 - 7.1-40.9 QD ARG 46 - H LEU 73 far 0 98 0 - 8.3-14.1 QD ARG 46 - H LEU 373 far 0 98 0 - 9.2-23.4 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 6 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 2.6-4.6 2641=68, 1.8/2646=57...(8) QB PRO 40 - H LEU 73 poor 14 63 23 - 3.2-12.2 HD3 ARG 78 - H LEU 73 far 5 99 5 - 4.8-17.5 QB PRO 40 - H LEU 373 far 3 63 5 - 4.5-24.5 HB3 TRP 72 - H LEU 373 far 0 100 0 - 7.1-43.8 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.3-19.7 Violated in 15 structures by 0.38 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 2 out of 13 assignments used, quality = 0.89: QB GLN 71 + H LEU 73 OK 82 100 100 82 4.3-6.0 2341/315=72, 275/222=28 HG3 MET 83 + H LEU 73 OK 38 95 43 96 3.9-8.6 3.4/8128=54, 2956/106=51...(8) HG3 PRO 40 - H LEU 73 far 5 68 8 - 5.2-15.4 HG3 PRO 40 - H LEU 373 far 3 68 5 - 5.8-38.0 QG GLU 90 - H LEU 373 far 0 100 0 - 6.8-29.1 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.3-11.9 QG GLU 90 - H LEU 73 far 0 100 0 - 7.4-14.1 QB GLN 71 - H LEU 373 far 0 100 0 - 7.8-31.4 QB GLU 85 - H LEU 73 far 0 93 0 - 8.2-12.4 QB GLU 67 - H LEU 73 far 0 92 0 - 8.5-12.2 QB GLU 85 - H LEU 373 far 0 93 0 - 8.9-27.7 HB2 LEU 68 - H LEU 373 far 0 68 0 - 9.7-42.4 QB GLU 114 - H LEU 73 far 0 76 0 - 9.8-24.7 Violated in 13 structures by 0.27 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.6-4.1 4.0=73, 1.8/753=71...(20) ?HB3 LEU 73 + H LEU 73 OK 85 92 100 92 2.1-3.7 1907=37, 1920/1928=32...(11) 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 4 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-3.7 1906=78, 1895/1928=67...(16) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.6-11.0 HG LEU 65 - H LEU 73 far 0 99 0 - 8.5-14.7 QD2 LEU 68 - H LEU 373 far 0 100 0 - 9.2-20.2 Violated in 1 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 9 assignments used, quality = 0.98: ?HB3 LEU 73 + H LEU 73 OK 87 98 100 89 2.1-3.7 8277/1928=32...(9) HG LEU 73 + H LEU 73 OK 82 100 83 100 1.9-5.0 2.1/1928=60, 2.1/106=57...(20) QD1 LEU 45 - H LEU 373 far 2 65 3 - 4.8-15.3 QD1 LEU 89 - H LEU 373 far 0 76 0 - 7.1-22.2 QD2 LEU 93 - H LEU 373 far 0 100 0 - 7.6-21.5 QD1 LEU 89 - H LEU 73 far 0 76 0 - 7.9-15.9 QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.9-14.8 HG LEU 73 - H LEU 373 far 0 100 0 - 9.6-41.7 QD2 LEU 93 - H LEU 73 far 0 100 0 - 9.8-15.5 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 6 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.5-4.5 1928=98, 2.1/106=71...(20) ?HB3 LEU 73 + H LEU 73 OK 23 38 100 59 2.1-3.7 1777/106=16, 237/3.0=14...(9) HB3 ARG 44 - H LEU 373 far 4 76 5 - 3.0-40.0 HB3 ARG 44 - H LEU 73 far 0 76 0 - 6.0-10.9 QD2 LEU 62 - H LEU 73 far 0 93 0 - 9.0-13.6 QD1 LEU 73 - H LEU 373 far 0 98 0 - 9.1-18.9 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 3 assignments used, quality = 0.95: HA PHE 50 + H CYS 49 OK 95 100 100 95 4.7-5.2 3.0/141=84, 3.0/2026=46 HA GLN 64 - H CYS 49 far 0 89 0 - 8.0-12.4 HA ARG 74 - H CYS 349 far 0 100 0 - 8.2-41.9 Violated in 20 structures by 0.42 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.64: HA ARG 46 + H CYS 49 OK 64 83 95 81 3.5-5.6 771/141=46, 2003/761=43 HA PHE 92 - H CYS 49 far 0 99 0 - 7.3-15.2 HB3 SER 79 - H CYS 349 far 0 100 0 - 8.4-48.4 HA GLN 105 - H CYS 49 far 0 65 0 - 9.9-22.1 Violated in 9 structures by 0.47 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 2.9-3.5 3.6=100 HD2 PRO 40 - H CYS 49 far 0 96 0 - 7.5-16.8 HA GLU 81 - H CYS 349 far 0 73 0 - 9.1-51.7 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 3 assignments used, quality = 0.51: HA LEU 45 + H CYS 49 OK 51 98 78 68 4.1-6.2 1958/138=53, 748/763=19 HA2 GLY 94 - H CYS 49 far 0 100 0 - 7.7-12.4 HA LEU 62 - H CYS 49 far 0 65 0 - 9.8-12.3 Violated in 19 structures by 1.03 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.97: HB2 CYS 49 + H CYS 49 OK 97 100 100 97 2.1-3.6 1.8/761=79, 4.1=71...(4) HD2 ARG 78 - H CYS 349 far 0 92 0 - 6.0-41.4 HE2 LYS 80 - H CYS 349 far 0 100 0 - 8.5-48.5 HB2 PHE 92 - H CYS 49 far 0 73 0 - 8.7-14.3 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.93: HB3 CYS 49 + H CYS 49 OK 93 100 100 93 2.4-3.4 1.8/760=65, 4.1=58...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 8.0-9.2 Violated in 2 structures by 0.01 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 2.7-3.8 3.8=100 HG LEU 86 - H CYS 349 far 0 100 0 - 6.5-48.4 HB3 ARG 74 - H CYS 349 far 0 97 0 - 7.2-40.0 HG LEU 86 - H CYS 49 far 0 100 0 - 7.4-17.3 HG LEU 87 - H CYS 49 far 0 100 0 - 8.4-14.9 HG LEU 87 - H CYS 349 far 0 100 0 - 8.8-46.9 Violated in 1 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.95: QG ARG 48 + H CYS 49 OK 95 99 100 96 2.8-4.7 4.6=69, 747/138=62...(5) QG ARG 46 - H CYS 49 poor 19 76 25 - 4.7-7.0 HG2 LYS 80 - H CYS 349 far 2 100 3 - 5.2-47.2 HG LEU 45 - H CYS 49 far 2 98 3 - 4.9-9.6 QB ALA 43 - H CYS 49 far 0 92 0 - 6.3-8.7 QB ALA 95 - H CYS 49 far 0 96 0 - 6.7-9.7 Violated in 14 structures by 0.17 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 11 assignments used, quality = 0.00: HB VAL 104 - H LEU 93 far 0 100 0 - 4.8-8.0 HB3 GLN 101 - H LEU 93 far 0 92 0 - 5.1-8.4 HB2 LEU 65 - H LEU 93 far 0 85 0 - 5.6-13.4 HB2 LEU 65 - H LEU 393 far 0 85 0 - 7.6-53.0 QB GLU 76 - H LEU 393 far 0 71 0 - 8.0-30.5 HB3 GLN 101 - H LEU 393 far 0 92 0 - 8.0-62.3 HB3 GLU 81 - H LEU 93 far 0 68 0 - 8.2-20.0 HB2 PRO 109 - H LEU 93 far 0 71 0 - 9.0-14.6 QB ARG 70 - H LEU 93 far 0 95 0 - 9.0-16.8 HB2 GLU 53 - H LEU 93 far 0 99 0 - 9.1-14.3 HB3 PRO 98 - H LEU 93 far 0 76 0 - 10.0-13.6 Violated in 20 structures by 2.46 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.99: HB3 LEU 93 + H LEU 93 OK 99 100 100 100 3.3-3.7 3282=84, 3.0/2718=53...(13) HB3 LEU 93 - H LEU 393 far 5 100 5 - 4.5-61.0 HB3 LEU 65 - H LEU 93 far 0 92 0 - 5.8-13.1 HG LEU 62 - H LEU 93 far 0 60 0 - 6.6-14.5 HB3 LEU 86 - H LEU 393 far 0 68 0 - 6.6-53.7 HG LEU 62 - H LEU 393 far 0 60 0 - 6.7-55.6 HB3 LEU 65 - H LEU 393 far 0 92 0 - 7.7-53.0 HB3 LEU 86 - H LEU 93 far 0 68 0 - 8.8-11.9 Violated in 1 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 3 out of 11 assignments used, quality = 0.99: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 1.6-4.1 2.1/2718=64, 3300=61...(16) QG1 VAL 88 + H LEU 93 OK 58 90 83 78 1.6-6.4 2769/421=26...(11) HB3 LEU 96 + H LEU 93 OK 22 100 25 89 3.9-8.5 3.2/768=39, 390/3.0=20...(11) QG2 ILE 100 - H LEU 93 far 4 76 5 - 5.0-7.8 QD2 LEU 118 - H LEU 93 far 0 99 0 - 5.4-10.9 QD1 LEU 93 - H LEU 393 far 0 96 0 - 6.6-32.5 HB3 LEU 96 - H LEU 393 far 0 100 0 - 6.8-61.6 QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.3-11.5 QG2 ILE 100 - H LEU 393 far 0 76 0 - 9.1-33.1 QD2 LEU 118 - H LEU 393 far 0 99 0 - 9.4-29.5 QD1 LEU 118 - H LEU 393 far 0 98 0 - 9.6-28.5 Violated in 3 structures by 0.03 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 2 out of 6 assignments used, quality = 0.89: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.8-4.1 2.1/2718=61, 3294=55...(18) QD1 LEU 65 + H LEU 93 OK 29 71 45 92 3.9-9.9 3230/3.6=33, 1170/421=27...(16) QD2 LEU 93 - H LEU 393 far 2 85 3 - 4.8-32.2 QD1 LEU 65 - H LEU 393 far 2 71 3 - 4.4-28.6 HG LEU 73 - H LEU 93 far 0 95 0 - 8.5-14.2 HG LEU 73 - H LEU 393 far 0 95 0 - 9.7-50.1 Violated in 3 structures by 0.03 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 96 + H LEU 93 OK 81 85 95 100 2.5-9.9 3332/3.0=71, 3357=61...(19) QD1 LEU 96 - H LEU 393 far 4 85 5 - 5.1-32.9 Violated in 2 structures by 0.29 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 7.1-11.4 HA ARG 74 - H PHE 350 far 0 96 0 - 10.0-43.5 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.87: HA ARG 48 + H PHE 50 OK 87 90 100 97 3.0-3.7 3.6/141=76, 3.4/777=62...(4) HA GLU 54 - H PHE 350 far 0 85 0 - 9.0-60.6 HD2 PRO 40 - H PHE 50 far 0 100 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 5 assignments used, quality = 0.27: HA ARG 46 + H PHE 50 OK 27 83 35 93 4.9-7.8 757/141=73, 2003/4.5=49 HA PHE 92 - H PHE 50 far 5 99 5 - 5.1-13.8 HA PHE 92 - H PHE 350 far 0 99 0 - 8.6-55.1 HA GLN 105 - H PHE 50 far 0 65 0 - 9.3-20.2 HB3 SER 79 - H PHE 350 far 0 100 0 - 9.8-50.0 Violated in 20 structures by 1.87 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 50 + H PHE 50 OK 97 100 100 98 2.3-3.2 1.8/775=68, 2021=67...(9) HB2 PHE 47 - H PHE 50 poor 19 97 20 - 4.2-6.3 QD ARG 46 - H PHE 50 far 0 98 0 - 6.4-9.8 HD2 ARG 108 - H PHE 50 far 0 99 0 - 6.9-23.0 Violated in 1 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 99 3.6-4.4 4.5=89, 760/141=70...(5) HD2 ARG 78 - H PHE 350 far 2 92 3 - 5.3-42.9 HB2 PHE 92 - H PHE 50 far 0 73 0 - 6.6-13.2 HB3 PHE 92 - H PHE 50 far 0 65 0 - 6.9-14.7 HB3 PHE 92 - H PHE 350 far 0 65 0 - 8.7-52.9 HD2 ARG 66 - H PHE 50 far 0 97 0 - 8.8-14.5 HB2 PHE 92 - H PHE 350 far 0 73 0 - 9.9-53.5 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 3 assignments used, quality = 0.83: HB3 CYS 49 + H PHE 50 OK 75 76 100 99 3.5-4.3 4.5=90, 1.8/773=78, 4.1/141=63 QD ARG 48 + H PHE 50 OK 31 85 43 85 4.4-6.6 2.1/777=73, 4.6/770=43 HB3 HIS 51 - H PHE 50 far 2 93 3 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.97: HB3 PHE 50 + H PHE 50 OK 97 99 100 98 2.5-3.3 1.8/772=72, 2017=69...(8) HB2 CYS 69 - H PHE 50 far 0 83 0 - 7.4-10.8 HD3 ARG 44 - H PHE 50 far 0 95 0 - 7.6-12.2 HG2 MET 83 - H PHE 350 far 0 68 0 - 8.5-45.7 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 95 64 1.9-14.4 8296/779=64 HG2 GLN 91 - H PHE 350 far 2 100 3 - 5.5-51.8 HG LEU 87 - H PHE 50 far 0 65 0 - 8.7-14.6 QB ARG 66 - H PHE 50 far 0 71 0 - 8.8-11.8 HG LEU 87 - H PHE 350 far 0 65 0 - 8.9-48.4 HG3 PRO 112 - H PHE 50 far 0 93 0 - 9.5-21.8 Violated in 5 structures by 0.58 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.90: QG ARG 48 + H PHE 50 OK 90 100 100 90 4.2-5.2 763/141=63, 3.4/770=55...(4) QB ALA 95 - H PHE 50 far 7 100 8 - 4.9-7.6 HG2 LYS 80 - H PHE 350 far 0 100 0 - 7.3-48.9 HG LEU 45 - H PHE 50 far 0 100 0 - 7.5-11.2 QB ALA 43 - H PHE 50 far 0 99 0 - 7.9-10.5 QG ARG 66 - H PHE 50 far 0 68 0 - 8.9-11.8 Violated in 14 structures by 0.16 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + H PHE 50 OK 99 100 100 100 4.3-5.7 2509=83, 279/4.5=67...(6) Violated in 16 structures by 0.35 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 2.2-4.8 2014/772=57, 2011/775=56...(7) HG2 ARG 44 - H PHE 50 far 0 100 0 - 7.4-11.5 Violated in 6 structures by 0.11 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.7-4.1 4.4=96, 3.0/796=86...(7) HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.8-10.2 QD ARG 46 - H HIS 51 far 0 100 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 99 2.8-3.4 2057=80, 1.8/784=75...(8) HB2 HIS 51 - H HIS 351 far 0 99 0 - 8.9-60.2 Violated in 1 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.93: HB3 HIS 51 + H HIS 51 OK 93 95 100 99 3.5-3.9 3.9=75, 1.8/782=71...(9) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.9-6.9 HB3 HIS 51 - H HIS 351 far 0 95 0 - 9.0-60.9 Violated in 19 structures by 0.30 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.5-4.2 4.4=100 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 3 assignments used, quality = 0.63: HB2 GLN 64 + H HIS 51 OK 63 97 78 84 4.9-9.0 275/75=68, 264/76=49 QG GLU 54 - H HIS 351 far 0 98 0 - 6.6-47.7 QG GLU 54 - H HIS 51 far 0 98 0 - 9.0-11.9 Violated in 19 structures by 1.21 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 4.1-5.4 1718/3.0=90, 1722/75=80...(9) QG ARG 48 - H HIS 51 far 2 99 3 - 6.5-8.6 QG ARG 66 - H HIS 51 far 0 85 0 - 8.7-12.7 QB ALA 95 - H HIS 351 far 0 100 0 - 8.9-34.2 Violated in 1 structures by 0.01 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.8 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 5.8-10.1 HA TYR 52 - H TYR 352 far 0 100 0 - 6.9-60.2 HD2 PRO 58 - H TYR 352 far 0 100 0 - 7.6-61.8 HA GLN 64 - H TYR 52 far 0 73 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 0 out of 13 assignments used, quality = 0.00: HA3 GLY 94 - H TYR 52 poor 13 63 20 - 4.2-7.7 HA GLU 54 - H TYR 352 far 5 92 5 - 4.7-64.9 HD3 PRO 98 - H TYR 52 far 4 85 5 - 6.2-12.6 HD2 PRO 97 - H TYR 52 far 2 100 3 - 6.5-8.9 HD3 PRO 58 - H TYR 52 far 0 100 0 - 6.9-10.6 HA ARG 48 - H TYR 52 far 0 87 0 - 7.3-9.4 HD3 PRO 58 - H TYR 352 far 0 100 0 - 7.5-60.5 HA GLU 54 - H TYR 52 far 0 92 0 - 7.7-8.6 HD2 PRO 97 - H TYR 352 far 0 100 0 - 8.5-65.3 HA VAL 104 - H TYR 52 far 0 85 0 - 8.6-15.0 HA ARG 66 - H TYR 52 far 0 90 0 - 8.9-13.8 HD3 PRO 112 - H TYR 52 far 0 97 0 - 9.1-20.9 HA3 GLY 94 - H TYR 352 far 0 63 0 - 9.9-64.3 Violated in 18 structures by 0.70 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 2.8-4.4 3.0/151=70, 2058=69...(7) HB2 HIS 51 - H TYR 352 far 0 96 0 - 7.2-61.6 Violated in 19 structures by 0.39 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: QB TYR 52 + H TYR 52 OK 97 100 100 97 2.1-2.3 3.4=89, 2.3/62=45...(5) QB TYR 52 - H TYR 352 far 0 100 0 - 5.4-43.6 HD3 ARG 78 - H TYR 352 far 0 95 0 - 8.1-47.7 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 4 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.5-2.2 1727=100, 1718/151=54...(13) QB ALA 95 - H TYR 352 far 0 100 0 - 5.9-35.3 QG ARG 66 - H TYR 52 far 0 85 0 - 7.0-12.2 QG ARG 48 - H TYR 52 far 0 99 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 2 out of 5 assignments used, quality = 0.55: HG LEU 96 + H TYR 52 OK 38 97 43 93 5.0-8.3 ~8179=53, ~1749=52...(4) HG2 GLN 91 + H TYR 52 OK 28 71 78 51 4.6-11.7 2045/2054=50 HG2 GLN 91 - H TYR 352 far 4 71 5 - 5.1-55.7 HG LEU 96 - H TYR 352 far 0 97 0 - 7.9-63.0 QB ARG 66 - H TYR 52 far 0 100 0 - 8.3-13.0 Violated in 14 structures by 0.42 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 7 assignments used, quality = 0.00: QB GLU 54 - H TYR 352 far 5 100 5 - 2.8-48.7 HB3 PRO 97 - H TYR 52 far 0 93 0 - 7.0-12.1 HG LEU 93 - H TYR 52 far 0 73 0 - 7.4-10.3 QB GLU 54 - H TYR 52 far 0 100 0 - 8.0-9.1 HG LEU 93 - H TYR 352 far 0 73 0 - 8.4-59.1 HB3 GLU 60 - H TYR 52 far 0 90 0 - 8.5-12.9 QB GLU 99 - H TYR 52 far 0 71 0 - 9.7-14.2 Violated in 19 structures by 1.67 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 - H TYR 52 far 0 76 0 - 8.8-11.1 HG3 PRO 58 - H TYR 352 far 0 76 0 - 9.0-59.2 Violated in 20 structures by 5.05 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.95: HA PHE 50 + H HIS 51 OK 95 100 100 95 2.1-2.3 2029=71, 81/75=31...(9) HA ALA 102 - H HIS 51 far 0 96 0 - 7.5-20.4 HA GLN 64 - H HIS 51 far 0 73 0 - 7.7-11.5 HA PRO 98 - H HIS 51 far 0 89 0 - 8.5-16.5 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 = 0.98: QE PHE 50 + H GLU 53 OK 98 100 100 98 2.6-4.5 262/4.0=72, 60/150=67...(6) QE PHE 50 - H GLU 353 far 0 100 0 - 8.4-40.4 Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.8-2.9 2.9=100 HA THR 56 - H GLU 53 poor 20 78 25 - 4.9-6.1 HA2 GLY 57 - H GLU 53 far 11 76 15 - 1.8-6.9 HA GLU 53 - H GLU 353 far 2 100 3 - 5.3-64.4 HA2 GLY 57 - H GLU 353 far 0 76 0 - 7.2-61.0 HA GLU 60 - H GLU 53 far 0 99 0 - 7.7-8.9 HA THR 56 - H GLU 353 far 0 78 0 - 9.6-59.9 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/150=35...(6) HD2 PRO 58 - H GLU 53 far 7 96 8 - 3.8-8.5 HA TYR 52 - H GLU 353 far 0 100 0 - 7.2-60.5 HD2 PRO 58 - H GLU 353 far 0 96 0 - 8.3-62.3 HA ALA 102 - H GLU 53 far 0 60 0 - 8.6-18.5 HA GLN 64 - H GLU 53 far 0 89 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.5-3.9 4.0=100 QB TYR 52 - H GLU 353 far 5 99 5 - 5.3-43.7 HB2 ASP 120 - H GLU 353 far 0 96 0 - 9.1-60.9 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 3 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.9-2.3 96/2.9=74, 4.5=72...(14) QG GLU 53 - H GLU 353 far 2 100 3 - 5.4-44.2 HB3 GLN 64 - H GLU 53 far 0 90 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.7-3.7 4.1=96, 1.8/803=80...(7) HB3 PRO 98 - H GLU 53 far 0 90 0 - 5.8-16.8 HB3 GLN 101 - H GLU 53 far 0 78 0 - 6.4-14.2 HB2 GLU 53 - H GLU 353 far 0 100 0 - 6.4-64.1 HB2 LEU 65 - H GLU 53 far 0 68 0 - 7.6-10.4 HG LEU 93 - H GLU 53 far 0 73 0 - 8.9-13.6 HB VAL 104 - H GLU 53 far 0 99 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 99 2.7-3.7 4.1=83, 1.8/802=70...(7) HB3 GLU 53 - H GLU 353 far 0 97 0 - 7.9-62.7 HB ILE 100 - H GLU 53 far 0 93 0 - 9.5-12.9 HB ILE 100 - H GLU 353 far 0 93 0 - 9.6-64.2 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 100 92 2.2-2.4 1.8/1494=65, 1496=52...(7) QB TYR 52 - H ASP 420 far 0 99 0 - 7.6-43.3 QB TYR 52 - H ASP 120 far 0 99 0 - 8.1-17.7 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 11 assignments used, quality = 0.99: HB VAL 119 + H ASP 120 OK 99 100 100 99 2.0-3.6 3968=61, 2.1/806=54...(11) HG2 PRO 58 + H ASP 120 OK 47 96 78 63 2.8-21.8 1755/806=19, 606/807=12...(9) HG2 PRO 58 - H ASP 420 far 14 96 15 - 3.4-63.4 QG GLU 54 - H ASP 420 far 5 98 5 - 3.3-49.0 HG2 PRO 97 - H ASP 420 far 0 97 0 - 5.2-66.1 HG2 PRO 97 - H ASP 120 far 0 97 0 - 5.4-14.6 HB2 LEU 89 - H ASP 420 far 0 99 0 - 7.2-58.7 HG3 GLU 114 - H ASP 120 far 0 100 0 - 7.9-12.8 QG GLU 54 - H ASP 120 far 0 98 0 - 8.2-24.5 QB GLN 107 - H ASP 120 far 0 68 0 - 9.1-13.8 HG3 GLU 85 - H ASP 420 far 0 93 0 - 9.3-59.4 Violated in 2 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 1.6-3.4 3981=82, 2.1/807=64...(13) QG2 VAL 119 - H ASP 420 far 0 100 0 - 9.6-34.5 Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 3.5-4.0 3970=94, 2.1/806=75...(11) QG2 VAL 88 - H ASP 120 far 0 81 0 - 9.7-17.6 Violated in 2 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.98: QB GLU 54 + H ALA 55 OK 98 100 100 98 2.5-3.6 4.0=84, 2.1/809=71...(6) HB3 PRO 98 - H ALA 55 far 0 71 0 - 5.3-18.8 HB3 GLU 60 - H ALA 355 far 0 98 0 - 6.0-62.2 HB3 GLU 60 - H ALA 55 far 0 98 0 - 6.8-9.0 HB3 PRO 97 - H ALA 55 far 0 81 0 - 8.4-15.3 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.88: QG GLU 54 + H ALA 55 OK 88 92 100 96 2.3-4.1 2.1/808=66, 101/3.6=50...(7) HG2 PRO 58 - H ALA 355 far 0 87 0 - 5.2-64.7 HG2 PRO 58 - H ALA 55 far 0 87 0 - 6.7-10.6 HB VAL 119 - H ALA 355 far 0 98 0 - 8.1-65.8 HG2 PRO 97 - H ALA 55 far 0 100 0 - 8.8-14.3 QG GLU 125 - H ALA 355 far 0 71 0 - 8.9-53.1 Violated in 17 structures by 0.23 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.72: HB3 GLU 53 + H ALA 55 OK 72 73 100 98 2.5-3.9 ~1709=56, ~1710=46...(7) HG2 GLN 91 - H ALA 355 far 0 76 0 - 9.1-59.5 HB3 GLU 53 - H ALA 355 far 0 73 0 - 9.4-65.8 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.3 3.0=100 QB ALA 102 - H ALA 55 far 0 95 0 - 7.9-17.6 QB ALA 55 - H ALA 355 far 0 100 0 - 9.8-39.0 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 3 assignments used, quality = 0.82: QG2 THR 56 + H ALA 55 OK 82 83 100 98 3.4-5.4 2114/3.0=67, 4.1/153=59...(8) HG3 GLN 91 - H ALA 355 far 0 73 0 - 8.3-60.4 QG2 THR 56 - H ALA 355 far 0 83 0 - 8.8-34.5 Violated in 17 structures by 0.54 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.9-5.1 2186=96, 3.6/153=75...(9) HD3 PRO 58 - H THR 56 far 8 81 10 - 4.4-7.1 HD3 PRO 98 - H THR 56 far 5 100 5 - 5.8-18.2 HD3 PRO 58 - H THR 356 far 4 81 5 - 4.8-63.6 HD2 PRO 97 - H THR 56 far 0 87 0 - 7.4-13.6 QA GLY 128 - H THR 356 far 0 100 0 - 8.3-44.4 HA GLU 54 - H THR 356 far 0 100 0 - 8.9-66.2 Violated in 2 structures by 0.01 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 3.1-4.1 2077/1707=62...(12) QG GLU 53 - H THR 356 far 0 100 0 - 6.4-44.9 HB3 GLN 64 - H THR 56 far 0 90 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.98: HB2 GLU 53 + H THR 56 OK 94 95 100 100 3.0-4.1 2.5/814=71, 2096=67...(8) HB3 GLU 60 + H THR 56 OK 64 87 78 94 4.5-6.6 2102/4.0=53, 2233/818=51...(8) HB3 GLU 60 - H THR 356 far 2 87 3 - 5.4-61.1 HB3 PRO 98 - H THR 56 far 0 100 0 - 6.8-19.6 HB2 GLU 53 - H THR 356 far 0 95 0 - 8.2-64.9 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 1.7-4.8 2.5/814=83, 2094=83...(9) HB3 GLU 53 - H THR 356 far 0 100 0 - 9.7-63.5 Violated in 1 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 2.3-2.9 1707=99, 3.0/153=48...(9) QB ALA 55 - H THR 356 far 0 99 0 - 8.1-37.2 QB ALA 102 - H THR 56 far 0 99 0 - 9.0-17.4 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 2 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.9-3.6 4.1=79, 704/3.0=74...(14) QG2 THR 56 - H THR 356 far 0 99 0 - 7.7-33.4 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 6 assignments used, quality = 0.97: HB THR 56 + H GLY 57 OK 78 97 88 92 3.7-4.5 110/3.6=45, 2.1/827=41...(11) HA ALA 55 + H GLY 57 OK 68 100 90 76 3.6-5.0 2.1/826=43, 2114/827=23...(6) HA THR 56 + H GLY 57 OK 57 65 100 87 3.0-3.5 3.6=62, 3.2/827=33...(9) HA THR 56 - H GLY 357 far 0 65 0 - 4.9-63.5 HA ALA 55 - H GLY 357 far 0 100 0 - 6.0-66.8 HB THR 56 - H GLY 357 far 0 97 0 - 6.5-60.9 Violated in 4 structures by 0.03 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 6 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.7 2.9=100 HA GLU 53 - H GLY 57 far 9 93 10 - 3.5-6.1 HA2 GLY 57 - H GLY 357 far 5 97 5 - 2.2-64.7 HA GLU 60 - H GLY 357 far 0 100 0 - 6.7-61.3 HA GLU 60 - H GLY 57 far 0 100 0 - 6.9-7.4 HA GLU 53 - H GLY 357 far 0 93 0 - 7.2-65.1 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 7 assignments used, quality = 1.00: HA GLU 54 + H GLY 57 OK 99 100 100 99 2.8-4.7 2185=49, 3.4/825=40...(14) HD3 PRO 58 + H GLY 57 OK 80 93 100 86 3.3-4.8 4.8=54, ~2147=39...(5) HD3 PRO 58 - H GLY 357 far 5 93 5 - 3.2-64.7 HD3 PRO 98 - H GLY 57 far 0 99 0 - 5.8-16.7 HD2 PRO 97 - H GLY 57 far 0 97 0 - 6.5-12.2 HA GLU 54 - H GLY 357 far 0 100 0 - 6.5-66.1 QA GLY 128 - H GLY 357 far 0 98 0 - 9.8-45.2 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.97: QB GLU 54 + H GLY 57 OK 82 87 98 97 4.4-5.8 2.1/825=63, 2.5/2185=55...(8) HB3 GLU 60 + H GLY 57 OK 81 100 83 98 4.0-7.0 2233/827=57, 3.0/824=54...(8) HB2 GLU 53 - H GLY 57 poor 15 68 23 - 2.0-6.3 HB3 GLU 60 - H GLY 357 far 5 100 5 - 4.3-62.3 QB GLU 54 - H GLY 357 far 0 87 0 - 7.1-49.7 HB3 PRO 98 - H GLY 57 far 0 97 0 - 7.5-18.1 HB2 GLU 53 - H GLY 357 far 0 68 0 - 7.7-64.7 QB ARG 123 - H GLY 57 far 0 68 0 - 9.5-25.1 Violated in 7 structures by 0.15 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.67: HB2 GLU 60 + H GLY 57 OK 49 87 60 93 4.3-6.2 3.0/824=50, 2236/827=46...(7) QG GLU 53 + H GLY 57 OK 36 98 38 97 2.5-6.0 1710/826=58, 2078/827=51...(9) HB2 GLU 60 - H GLY 357 far 4 87 5 - 5.0-62.2 QG GLU 53 - H GLY 357 far 0 98 0 - 6.3-44.7 HB3 GLN 64 - H GLY 57 far 0 100 0 - 8.9-11.5 Violated in 18 structures by 0.66 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLU 60 + H GLY 57 OK 95 99 98 99 3.2-6.0 2229/827=67, 2108/3.6=53...(7) HG3 GLU 60 - H GLY 357 far 2 99 3 - 6.1-61.8 QG GLU 99 - H GLY 57 far 0 76 0 - 9.3-18.1 Violated in 9 structures by 0.32 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.70: QG GLU 54 + H GLY 57 OK 70 78 100 89 4.1-5.8 3.4/2185=58, 2.1/822=43...(4) HG2 PRO 58 - H GLY 57 far 4 71 5 - 5.4-7.0 HG2 PRO 58 - H GLY 357 far 4 71 5 - 5.4-64.0 HG2 PRO 97 - H GLY 57 far 0 100 0 - 7.0-13.2 QG GLU 54 - H GLY 357 far 0 78 0 - 8.2-50.0 HB VAL 119 - H GLY 57 far 0 90 0 - 8.4-24.1 HB VAL 119 - H GLY 357 far 0 90 0 - 8.9-63.4 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.5-10.7 Violated in 10 structures by 0.29 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 4.0-4.4 8151=54, 2106/3.6=44...(10) QB ALA 55 - H GLY 357 far 0 99 0 - 6.7-37.9 QB ALA 102 - H GLY 57 far 0 99 0 - 9.9-16.6 Violated in 20 structures by 0.49 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 3.0-4.5 4.3=77, 704/3.6=66...(14) QG2 THR 56 - H GLY 357 far 0 99 0 - 6.5-34.4 HB3 LEU 62 - H GLY 57 far 0 71 0 - 8.7-11.1 HG3 GLN 91 - H GLY 57 far 0 97 0 - 10.0-19.1 Violated in 17 structures by 0.43 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-4.1 3.5=99, 829/1.7=77...(8) HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 6.0-29.3 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 6.7-53.1 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 8.9-13.1 Violated in 8 structures by 0.10 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.84: HG2 GLN 59 + HE21 GLN 59 OK 84 85 100 99 2.1-4.1 3.5=87, 828/1.7=68...(8) HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 5.4-54.4 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.3-28.6 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 7.7-13.3 Violated in 11 structures by 0.14 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 2 out of 9 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.7-2.9 2.9=100 HA2 GLY 57 + H GLU 60 OK 26 76 68 51 3.5-5.7 2.9/398=24, 3.7/859=23...(4) HA THR 56 - H GLU 60 far 10 78 13 - 1.7-5.7 HA THR 56 - H GLU 360 far 0 78 0 - 5.6-61.8 HA2 GLY 57 - H GLU 360 far 0 76 0 - 6.1-62.9 HA GLU 53 - H GLU 60 far 0 100 0 - 8.1-10.2 HA ALA 117 - H GLU 60 far 0 97 0 - 8.4-28.5 HA ALA 117 - H GLU 360 far 0 97 0 - 8.4-62.5 HA GLU 53 - H GLU 360 far 0 100 0 - 8.4-60.0 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 9 assignments used, quality = 0.98: HA2 GLY 57 + H GLN 59 OK 85 89 100 96 3.0-4.9 1.8/170=64, 2147/832=56...(7) HA GLU 60 + H GLN 59 OK 84 100 100 84 5.1-5.5 3.5/162=51, ~2212=28...(6) HA THR 56 - H GLN 59 far 6 63 10 - 3.4-7.6 HA2 GLY 57 - H GLN 359 far 2 89 3 - 5.5-63.0 HA ALA 117 - H GLN 59 far 0 90 0 - 5.8-26.4 HA ALA 117 - H GLN 359 far 0 90 0 - 6.1-62.4 HA THR 56 - H GLN 359 far 0 63 0 - 6.9-61.9 HA GLU 53 - H GLN 59 far 0 99 0 - 7.4-10.5 HA GLU 53 - H GLN 359 far 0 99 0 - 7.8-61.2 Violated in 4 structures by 0.06 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 2.6-3.9 2.3/836=75, 1.8/834=66...(12) HA TYR 52 - H GLN 59 far 0 100 0 - 5.9-8.3 HD2 PRO 58 - H GLN 359 far 0 100 0 - 7.0-62.5 HA GLU 114 - H GLN 359 far 0 98 0 - 7.3-57.5 HA GLU 114 - H GLN 59 far 0 98 0 - 7.3-28.7 HA ALA 63 - H GLN 59 far 0 100 0 - 7.8-9.3 Violated in 15 structures by 0.07 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 9 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 112 - H GLN 59 far 0 83 0 - 6.1-24.4 QA GLY 127 - H GLN 59 far 0 99 0 - 7.3-28.8 HA LEU 89 - H GLN 59 far 0 73 0 - 8.1-19.9 HA PRO 112 - H GLN 359 far 0 83 0 - 8.2-52.0 QA GLY 121 - H GLN 59 far 0 89 0 - 8.2-23.5 HA ALA 115 - H GLN 59 far 0 76 0 - 8.4-24.3 HA ALA 115 - H GLN 359 far 0 76 0 - 8.8-56.8 QA GLY 121 - H GLN 359 far 0 89 0 - 9.1-47.8 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 11 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...(16) HA GLU 54 - H GLN 359 far 5 92 5 - 4.1-62.9 HA GLU 113 - H GLN 359 far 4 87 5 - 5.0-54.9 HA GLU 113 - H GLN 59 far 0 87 0 - 5.7-28.3 HA GLU 54 - H GLN 59 far 0 92 0 - 6.0-8.7 HD3 PRO 58 - H GLN 359 far 0 100 0 - 7.3-63.0 HD2 PRO 97 - H GLN 59 far 0 100 0 - 7.8-14.3 QA GLY 128 - H GLN 59 far 0 78 0 - 8.4-28.3 HD3 PRO 98 - H GLN 59 far 0 85 0 - 8.8-18.2 HA VAL 104 - H GLN 59 far 0 85 0 - 9.3-18.0 HD3 PRO 112 - H GLN 59 far 0 97 0 - 9.6-26.2 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.86: HG2 GLN 59 + H GLN 59 OK 86 87 100 99 1.3-4.1 2.5/837=70, 1.8/2219=50...(12) HG2 GLU 113 - H GLN 59 far 0 85 0 - 5.9-29.8 HG2 GLU 113 - H GLN 359 far 0 85 0 - 6.1-53.1 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.7-10.0 Violated in 6 structures by 0.10 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.57: HG2 PRO 58 + H GLN 59 OK 57 60 100 95 1.9-4.4 2.3/832=54, 2.3/834=48...(10) HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.6-30.9 HG3 GLU 113 - H GLN 359 far 0 99 0 - 7.8-52.3 HG2 PRO 58 - H GLN 359 far 0 60 0 - 9.1-62.2 Violated in 19 structures by 0.31 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 13 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 99 2.1-2.9 3.2=79, 2.5/835=45...(16) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.8-6.1 HB2 PRO 112 - H GLN 59 far 0 71 0 - 6.7-25.5 HB2 PRO 112 - H GLN 359 far 0 71 0 - 6.8-51.8 HG3 PRO 97 - H GLN 59 far 0 76 0 - 8.2-13.4 QB GLU 114 - H GLN 59 far 0 98 0 - 8.6-25.4 QB GLU 114 - H GLN 359 far 0 98 0 - 8.6-39.2 HB2 LEU 118 - H GLN 59 far 0 100 0 - 9.0-20.7 QB GLU 67 - H GLN 59 far 0 100 0 - 9.2-13.5 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.4-11.4 HB2 GLU 60 - H GLN 359 far 0 100 0 - 9.7-60.4 HB2 LEU 118 - H GLN 359 far 0 100 0 - 9.8-59.5 QB GLN 59 - H GLN 359 far 0 95 0 - 9.9-43.9 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.92: HB2 LEU 62 + H GLN 59 OK 92 100 93 100 4.1-6.5 3.0/839=66, 3.2/8308=65...(17) HG LEU 89 - H GLN 59 far 0 78 0 - 7.6-21.9 HG3 ARG 123 - H GLN 59 far 0 100 0 - 8.4-25.0 HG3 ARG 123 - H GLN 359 far 0 100 0 - 9.8-67.0 Violated in 10 structures by 0.30 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.89: HG LEU 62 + H GLN 59 OK 89 99 90 100 3.3-6.5 2.1/8308=77, 3.0/838=67...(21) QB ALA 115 - H GLN 59 far 0 99 0 - 6.5-19.3 QB ALA 115 - H GLN 359 far 0 99 0 - 7.5-29.2 Violated in 4 structures by 0.30 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.84: QB ALA 116 + H GLN 59 OK 84 99 85 100 2.0-21.6 8137/837=62...(19) QB ALA 116 - H GLN 359 far 15 99 15 - 2.6-32.4 Violated in 3 structures by 2.52 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.84: QG2 VAL 119 + H GLN 59 OK 84 99 85 100 3.4-19.6 2156/834=68, 2145/832=66...(11) QG2 VAL 119 - H GLN 359 far 15 99 15 - 4.8-33.5 HG LEU 65 - H GLN 59 far 0 100 0 - 7.6-11.5 Violated in 7 structures by 2.04 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 2.5-4.6 2196/3.0=88, 2.1/839=84...(25) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.57: HD3 PRO 58 + HE21 GLN 59 OK 57 65 88 99 2.6-6.6 1.8/846=61, 866/1.7=44...(14) HA GLU 113 - HE21 GLN 59 far 15 97 15 - 4.7-27.3 HA GLU 113 - HE21 GLN 359 far 10 97 10 - 3.3-54.7 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.9-9.8 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 8.5-49.4 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 8.5-18.3 HD3 PRO 58 - HE21 GLN 359 far 0 65 0 - 8.6-62.8 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 9.2-25.5 HA ARG 66 - HE21 GLN 59 far 0 96 0 - 9.8-14.7 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 9.9-55.7 Violated in 5 structures by 0.35 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 9 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.0-5.3 2203/3.5=63, 129/3.5=63...(12) HA ALA 116 + HE21 GLN 59 OK 68 81 85 100 1.9-23.6 2.1/850=86, ~856=59...(13) HA ALA 116 - HE21 GLN 359 far 12 81 15 - 3.0-58.8 HA ALA 115 - HE21 GLN 359 far 5 98 5 - 4.9-56.5 QA GLY 127 - HE21 GLN 59 far 2 78 3 - 5.5-27.2 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.4-24.6 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 7.5-19.5 QA GLY 106 - HE21 GLN 359 far 0 99 0 - 7.6-39.5 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 9.9-58.2 Violated in 1 structures by 0.01 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 2 out of 9 assignments used, quality = 0.89: HA2 GLY 57 + HE21 GLN 59 OK 69 97 80 90 4.3-8.1 3.7/843=68, 3.7/846=59 HA ALA 117 + HE21 GLN 59 OK 64 78 83 99 3.1-26.1 2.1/849=88, 1624/850=72...(5) HA ALA 117 - HE21 GLN 359 far 12 78 15 - 3.5-62.1 HA GLU 60 - HE21 GLN 59 far 5 100 5 - 4.5-8.4 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 7.0-61.5 HA2 GLY 57 - HE21 GLN 359 far 0 97 0 - 7.1-62.8 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 7.2-23.8 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 8.3-61.7 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 9.1-13.2 Violated in 7 structures by 0.18 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 7 assignments used, quality = 1.00: HD2 PRO 58 + HE21 GLN 59 OK 100 100 100 100 2.8-5.7 1.8/843=93, ~866=49...(13) HA GLU 114 - HE21 GLN 59 far 7 98 8 - 5.2-28.5 HA GLU 114 - HE21 GLN 359 far 5 98 5 - 3.7-57.2 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 7.7-11.3 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 7.9-11.1 HD2 PRO 58 - HE21 GLN 359 far 0 100 0 - 8.0-62.3 HA GLU 85 - HE21 GLN 59 far 0 76 0 - 9.3-23.2 Violated in 8 structures by 0.11 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 0 83 0 - 6.8-10.1 QB TYR 52 - HE21 GLN 359 far 0 83 0 - 9.9-41.5 Violated in 20 structures by 3.32 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 11 assignments used, quality = 0.93: HB3 PRO 58 + HE21 GLN 59 OK 80 99 83 98 1.9-5.8 2138/850=52, 3.0/843=50...(13) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 2.2-4.2 4.0=91, 2.5/829=75...(13) HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 5.8-52.4 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 7.0-27.1 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 7.1-24.4 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 7.2-13.1 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 7.3-55.4 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 8.5-28.4 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 9.5-39.8 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 9.5-23.6 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 9.8-63.4 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.48: QB ALA 117 + HE21 GLN 59 OK 48 95 60 85 3.4-22.4 4.6/850=52, ~868=47...(4) QB ALA 117 - HE21 GLN 359 far 9 95 10 - 3.3-34.1 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 6.1-8.9 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 8.0-15.0 Violated in 18 structures by 3.57 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 116 + HE21 GLN 59 OK 84 99 85 100 1.6-21.3 856/1.7=71, 1658=68...(18) QB ALA 116 - HE21 GLN 359 far 15 99 15 - 1.5-32.4 QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 6.1-10.3 QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 8.5-33.0 Violated in 3 structures by 2.54 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: QG2 ILE 100 - HE21 GLN 59 poor 15 100 35 42 5.2-13.9 1675=15, 1673/1.7=13...(6) QD1 ILE 100 - HE21 GLN 59 far 14 78 18 - 5.8-14.7 QG2 ILE 100 - HE21 GLN 359 far 5 100 5 - 5.1-32.7 QD1 ILE 100 - HE21 GLN 359 far 4 78 5 - 5.0-35.8 QD2 LEU 118 - HE21 GLN 359 far 2 95 3 - 5.1-30.4 QD2 LEU 118 - HE21 GLN 59 far 2 95 3 - 6.0-17.6 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 7.1-13.8 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 7.3-18.7 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 9.1-27.9 HB3 LEU 96 - HE21 GLN 359 far 0 87 0 - 9.6-60.9 Violated in 17 structures by 0.79 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 62 + HE21 GLN 59 OK 90 90 100 100 2.7-5.5 1619/850=83, 857/1.7=74...(13) Violated in 2 structures by 0.03 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.72: QD2 LEU 62 + HE21 GLN 59 OK 72 99 73 100 4.4-7.5 1618/850=83, 2.1/852=82...(13) Violated in 16 structures by 0.82 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 18 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 2.2-4.2 4.0=100 HB3 PRO 58 + HE22 GLN 59 OK 68 81 85 100 2.4-7.4 2138/856=51, 8254=47...(16) QB GLU 114 - HE22 GLN 59 far 7 87 8 - 5.6-26.2 QB GLU 114 - HE22 GLN 359 far 4 87 5 - 4.3-39.3 HB2 GLU 60 - HE22 GLN 59 far 1 57 3 - 4.2-9.5 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 6.5-21.8 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.6-25.1 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 6.8-59.8 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 6.9-55.3 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.1-52.4 QG PRO 126 - HE22 GLN 59 far 0 63 0 - 7.1-29.1 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 8.1-14.6 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 9.0-24.3 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 9.1-39.0 QB PRO 75 - HE22 GLN 59 far 0 99 0 - 9.4-24.2 QB GLU 85 - HE22 GLN 59 far 0 65 0 - 9.4-20.9 QB GLU 67 - HE22 GLN 59 far 0 68 0 - 9.4-14.3 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 9.6-62.6 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 = 0.42: QB ALA 117 + HE22 GLN 59 OK 42 63 73 92 2.9-22.7 2.1/868=70, 4.6/856=56...(4) QB ALA 117 - HE22 GLN 359 far 9 63 15 - 2.5-34.5 HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.6-22.9 HB3 LEU 118 - HE22 GLN 359 far 0 63 0 - 7.7-60.3 Violated in 16 structures by 3.31 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 116 + HE22 GLN 59 OK 84 99 85 100 1.6-21.6 850/1.7=77, 1656=55...(20) QB ALA 116 - HE22 GLN 359 far 15 99 15 - 1.9-32.4 QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 6.2-11.3 QG2 THR 56 - HE22 GLN 359 far 0 63 0 - 9.2-33.3 Violated in 3 structures by 2.57 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 2.4-4.8 1619/856=79, 852/1.7=67...(16) Violated in 1 structures by 0.00 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.5=100 HA PRO 112 - H GLU 60 far 0 95 0 - 7.6-26.3 QA GLY 127 - H GLU 60 far 0 100 0 - 8.8-31.4 HA PHE 92 - H GLU 60 far 0 68 0 - 9.0-18.1 HA PRO 112 - H GLU 360 far 0 95 0 - 9.2-52.1 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 9 assignments used, quality = 0.89: HD3 PRO 58 + H GLU 60 OK 89 99 100 90 4.0-6.0 834/4.6=59, 4.8/398=47...(5) HA GLU 113 - H GLU 360 far 7 71 10 - 4.9-54.9 HA GLU 54 - H GLU 360 far 5 99 5 - 5.7-62.7 HA GLU 113 - H GLU 60 far 4 71 5 - 5.7-30.4 HA GLU 54 - H GLU 60 far 0 99 0 - 7.7-8.9 HD3 PRO 58 - H GLU 360 far 0 99 0 - 8.0-62.9 QA GLY 128 - H GLU 60 far 0 92 0 - 8.9-30.9 HD2 PRO 97 - H GLU 60 far 0 100 0 - 9.1-16.7 QA GLY 128 - H GLU 360 far 0 92 0 - 9.4-43.6 Violated in 7 structures by 0.22 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 5 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 1.6-4.5 3.0/862=61, 1.8/2239=57...(15) HG3 GLU 60 + H GLU 60 OK 62 63 100 99 1.9-4.6 3.0/862=61, 1.8/2245=58...(15) HB2 PRO 58 - H GLU 60 far 2 97 3 - 4.9-6.6 HG3 GLU 60 - H GLU 360 far 0 63 0 - 8.0-60.1 HG2 GLU 60 - H GLU 360 far 0 73 0 - 9.5-60.7 Violated in 15 structures by 0.25 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 10 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.1-3.3 2250=67, 1.8/862=62...(15) QB GLN 59 + H GLU 60 OK 89 99 100 90 1.8-3.1 2212=58, 2.5/2220=28...(9) HB2 PRO 112 - H GLU 60 far 0 85 0 - 7.2-27.4 HB2 PRO 112 - H GLU 360 far 0 85 0 - 7.7-51.3 HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.3-9.9 QB GLU 67 - H GLU 60 far 0 100 0 - 8.5-12.5 HB2 GLU 60 - H GLU 360 far 0 98 0 - 8.5-60.3 QB GLU 114 - H GLU 360 far 0 100 0 - 9.0-39.4 QB GLU 114 - H GLU 60 far 0 100 0 - 9.7-27.0 QB GLN 59 - H GLU 360 far 0 99 0 - 9.7-43.9 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 8 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=59...(18) QB GLU 54 - H GLU 360 far 0 73 0 - 4.7-45.7 HB2 GLU 53 - H GLU 60 far 0 83 0 - 5.9-10.7 HB2 GLU 113 - H GLU 360 far 0 76 0 - 7.3-53.8 HB3 GLU 60 - H GLU 360 far 0 97 0 - 7.7-60.6 HB2 GLU 53 - H GLU 360 far 0 83 0 - 7.9-59.9 QB GLU 54 - H GLU 60 far 0 73 0 - 8.4-10.0 HB2 GLU 113 - H GLU 60 far 0 76 0 - 8.4-31.9 Violated in 6 structures by 0.08 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 63 + H GLU 60 OK 97 99 100 98 4.1-5.4 2225/2.9=84, 2234/862=61...(6) HG12 ILE 100 - H GLU 60 far 0 81 0 - 8.2-17.4 HB2 LEU 96 - H GLU 60 far 0 96 0 - 9.4-16.6 Violated in 19 structures by 0.43 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - H GLU 60 far 10 100 10 - 5.2-8.6 QB ALA 55 - H GLU 360 far 5 100 5 - 3.6-36.4 QB ALA 115 - H GLU 60 far 0 63 0 - 8.3-20.8 QB ALA 115 - H GLU 360 far 0 63 0 - 8.7-29.3 Violated in 19 structures by 2.58 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + H GLU 60 OK 97 100 98 100 3.0-5.7 1776=99, 2233/862=68...(10) QG2 THR 56 - H GLU 360 far 2 100 3 - 5.9-32.9 Violated in 18 structures by 0.67 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 16 assignments used, quality = 0.88: HD3 PRO 58 + HE22 GLN 59 OK 82 95 88 100 1.6-8.2 843/1.7=73, ~846=53...(11) HA GLU 113 + HE22 GLN 59 OK 32 100 35 90 4.1-28.1 3842/856=73, 3837/857=53...(6) HA GLU 113 - HE22 GLN 359 far 10 100 10 - 4.7-55.3 HA GLU 54 - HE22 GLN 359 far 3 60 5 - 4.3-63.1 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 6.9-12.6 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 7.0-9.6 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 7.4-19.1 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 8.0-16.2 HD2 PRO 126 - HE22 GLN 59 far 0 83 0 - 8.2-31.4 HA2 GLY 110 - HE22 GLN 359 far 0 89 0 - 8.4-53.3 HA2 GLY 110 - HE22 GLN 59 far 0 89 0 - 8.8-31.0 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 8.9-55.5 HD2 PRO 97 - HE22 GLN 359 far 0 90 0 - 9.1-62.6 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 9.2-49.9 HD3 PRO 58 - HE22 GLN 359 far 0 95 0 - 9.3-63.0 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 9.3-26.3 Violated in 10 structures by 0.30 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 11 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.9-4.8 2203/3.5=75, 2204/3.5=73...(13) QA GLY 121 - HE22 GLN 59 far 4 89 5 - 5.6-23.8 HA PRO 112 - HE22 GLN 59 far 4 83 5 - 5.8-24.6 HA ALA 115 - HE22 GLN 359 far 4 76 5 - 4.2-57.0 QA GLY 127 - HE22 GLN 59 far 2 99 3 - 5.7-27.9 HA PRO 112 - HE22 GLN 359 far 0 83 0 - 6.3-53.0 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.5-25.1 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 6.9-47.8 QA GLY 106 - HE22 GLN 359 far 0 99 0 - 6.9-38.9 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 8.5-19.8 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 9.8-57.6 Violated in 1 structures by 0.01 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 7 assignments used, quality = 0.79: HA ALA 117 + HE22 GLN 59 OK 79 100 80 98 2.7-26.8 2.1/855=80, 1624/856=67...(6) HA ALA 117 - HE22 GLN 359 far 15 100 15 - 3.7-62.5 HA THR 56 - HE22 GLN 59 far 9 93 10 - 5.7-12.0 HA GLU 60 - HE22 GLN 59 far 5 90 5 - 5.4-8.6 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 7.5-61.1 HA THR 56 - HE22 GLN 359 far 0 93 0 - 9.5-62.2 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 9.8-14.7 Violated in 9 structures by 3.42 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.85: QE PHE 92 + H ALA 61 OK 85 95 90 100 3.7-16.3 158/3.1=63, 110/872=58...(10) QD PHE 50 - H ALA 61 far 10 96 10 - 6.2-7.3 QE PHE 92 - H ALA 361 far 5 95 5 - 5.4-39.0 HD2 HIS 51 - H ALA 61 far 0 100 0 - 7.4-11.5 HD2 HIS 51 - H ALA 361 far 0 100 0 - 9.6-58.5 Violated in 8 structures by 0.78 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 2 out of 3 assignments used, quality = 0.76: QD TYR 52 + H ALA 61 OK 60 60 100 100 4.0-6.1 1665/892=90, 2.2/871=78...(7) HE22 GLN 64 + H ALA 61 OK 40 71 63 90 5.5-7.9 1770/894=51, 925/4.5=39...(8) QD TYR 52 - H ALA 361 far 0 60 0 - 9.8-41.2 Violated in 2 structures by 0.04 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 52 + H ALA 61 OK 90 100 90 100 4.6-6.8 233/892=92, 46/872=66...(8) QE TYR 52 - H ALA 361 far 0 100 0 - 7.8-42.0 Violated in 16 structures by 0.41 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 99 3.4-5.6 1605/892=78, 3.6/162=57...(7) Violated in 2 structures by 0.11 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.9 3.0=100 HB THR 56 + H ALA 61 OK 69 85 90 91 1.5-5.1 2.1/894=54, ~1600=24...(10) HB THR 56 - H ALA 361 far 0 85 0 - 9.5-57.0 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.45: HB THR 56 + H LEU 62 OK 45 99 68 68 4.4-7.4 2104/2244=20...(10) HA THR 56 - H LEU 62 far 5 60 8 - 5.1-8.1 HA ALA 55 - H LEU 362 far 0 100 0 - 6.3-61.0 HB2 SER 111 - H LEU 62 far 0 65 0 - 8.1-26.9 HB2 SER 111 - H LEU 362 far 0 65 0 - 8.8-47.7 HA ALA 55 - H LEU 62 far 0 100 0 - 9.2-11.7 HA THR 56 - H LEU 362 far 0 60 0 - 9.5-57.8 Violated in 20 structures by 1.43 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 3.3-4.6 1605/882=85, 872/177=72...(6) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.96: HA ALA 63 + H LEU 62 OK 95 100 100 95 4.9-5.5 2.9/176=81, 2320=48...(6) HA TYR 52 + H LEU 62 OK 20 100 55 36 5.2-6.5 2071/78=20, 978/875=12 HD2 PRO 58 - H LEU 62 far 0 96 0 - 5.9-7.5 HA GLN 64 - H LEU 62 far 0 89 0 - 6.7-7.2 HA GLU 114 - H LEU 62 far 0 90 0 - 7.6-28.2 HA GLU 114 - H LEU 362 far 0 90 0 - 8.5-53.6 HA GLU 85 - H LEU 62 far 0 57 0 - 8.7-20.2 HD2 PRO 58 - H LEU 362 far 0 96 0 - 9.8-58.3 Violated in 20 structures by 0.60 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 99 3.1-4.8 2215=45, 3.5/175=41...(15) HA PRO 112 - H LEU 62 far 7 95 8 - 4.7-23.5 HA PHE 92 - H LEU 62 far 0 68 0 - 5.5-15.6 HA PRO 112 - H LEU 362 far 0 95 0 - 6.4-49.4 HA PHE 92 - H LEU 362 far 0 68 0 - 7.7-54.5 HB3 SER 111 - H LEU 62 far 0 65 0 - 8.2-27.6 HB3 SER 111 - H LEU 362 far 0 65 0 - 8.3-47.1 HA GLN 91 - H LEU 62 far 0 100 0 - 9.1-13.8 HA GLN 82 - H LEU 362 far 0 93 0 - 9.6-51.5 Violated in 5 structures by 0.13 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.96: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.9 3.0=100 HA GLU 113 + H LEU 62 OK 39 100 45 86 4.2-27.8 3837/889=36...(12) HA GLU 113 - H LEU 362 far 15 100 15 - 4.0-51.0 HD3 PRO 58 - H LEU 62 far 0 83 0 - 5.6-7.5 HA ARG 66 - H LEU 62 far 0 100 0 - 6.9-8.8 HD3 PRO 112 - H LEU 62 far 0 97 0 - 7.5-24.8 HD3 PRO 112 - H LEU 362 far 0 97 0 - 7.8-46.7 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.2-15.3 HA VAL 104 - H LEU 62 far 0 100 0 - 9.7-16.9 HD3 PRO 58 - H LEU 362 far 0 83 0 - 9.7-58.8 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 3 assignments used, quality = 0.98: HG2 GLN 64 + H LEU 62 OK 98 100 100 98 4.0-6.1 895/176=74, 1.8/880=47...(8) HB3 ASP 120 - H LEU 62 far 0 100 0 - 8.4-26.5 HB3 ASP 120 - H LEU 362 far 0 100 0 - 9.3-59.8 Violated in 6 structures by 0.09 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 2 out of 5 assignments used, quality = 0.79: HG2 GLU 113 + H LEU 62 OK 56 99 58 99 3.9-29.1 8211/888=60, 896/176=59...(9) HG3 GLN 64 + H LEU 62 OK 53 71 85 87 3.9-6.4 1.8/879=55, 2349/3.6=31...(8) HG2 GLU 113 - H LEU 362 far 15 99 15 - 3.7-48.9 HG3 GLN 59 - H LEU 62 far 12 99 13 - 5.2-7.1 QG GLN 107 - H LEU 62 far 0 85 0 - 8.7-17.7 Violated in 7 structures by 0.16 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 3 out of 12 assignments used, quality = 0.99: QB GLN 59 + H LEU 62 OK 98 99 100 99 4.4-5.1 2.5/877=73, 2214=51...(11) HB2 PRO 112 + H LEU 62 OK 42 85 53 94 4.0-24.7 8210/888=56, 3792/889=41...(14) HB2 GLU 60 + H LEU 62 OK 25 98 28 94 4.6-6.1 2250/175=53, 4.5/177=50...(10) HB2 PRO 112 - H LEU 362 far 13 85 15 - 4.2-49.7 HB3 GLN 64 - H LEU 62 far 0 73 0 - 5.8-7.5 QB GLU 67 - H LEU 62 far 0 100 0 - 6.0-9.7 QB GLU 114 - H LEU 62 far 0 100 0 - 8.6-24.7 QB GLU 114 - H LEU 362 far 0 100 0 - 9.0-35.8 QB GLU 85 - H LEU 62 far 0 99 0 - 9.2-17.3 QB GLU 85 - H LEU 362 far 0 99 0 - 9.3-36.4 HG3 PRO 97 - H LEU 62 far 0 89 0 - 9.8-14.6 QG GLU 90 - H LEU 62 far 0 76 0 - 10.0-14.3 Violated in 18 structures by 0.20 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 61 + H LEU 62 OK 98 100 100 99 2.3-2.9 1670=60, 892/177=49...(20) HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.7-23.4 HB3 PRO 112 - H LEU 362 far 0 97 0 - 5.5-49.9 HB3 GLU 113 - H LEU 362 far 0 81 0 - 6.2-51.0 HB3 GLU 113 - H LEU 62 far 0 81 0 - 6.5-29.9 HG LEU 96 - H LEU 62 far 0 76 0 - 7.5-15.8 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.98: HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.1-3.1 1.8/885=66, 3.0/884=50...(15) HG LEU 89 - H LEU 62 far 0 63 0 - 6.8-19.6 QB LEU 84 - H LEU 62 far 0 100 0 - 7.2-19.9 HG3 PRO 109 - H LEU 62 far 0 97 0 - 10.0-22.4 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 62 + H LEU 62 OK 100 100 100 100 1.5-4.2 2300=50, 2.1/888=49...(20) QB ALA 115 - H LEU 62 far 0 95 0 - 6.4-18.7 QB ALA 115 - H LEU 362 far 0 95 0 - 6.8-25.9 HB3 LEU 93 - H LEU 62 far 0 76 0 - 9.8-14.8 Violated in 4 structures by 0.20 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.4-3.6 1.8/883=73, 3.0/884=53...(16) HB3 LEU 65 - H LEU 62 far 6 85 8 - 4.3-8.2 HB3 LEU 89 - H LEU 62 far 0 100 0 - 9.3-17.9 Violated in 20 structures by 0.28 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 11 assignments used, quality = 0.86: QG1 VAL 88 + H LEU 62 OK 86 98 88 100 4.2-17.6 2262/888=67, 8282/887=58...(14) QG2 ILE 100 - H LEU 62 far 9 90 10 - 5.9-14.2 QD1 LEU 93 - H LEU 62 far 0 85 0 - 6.6-13.8 QG1 VAL 88 - H LEU 362 far 0 98 0 - 6.7-25.9 QD1 LEU 93 - H LEU 362 far 0 85 0 - 6.8-29.7 QG2 ILE 100 - H LEU 362 far 0 90 0 - 7.3-30.5 HB3 LEU 96 - H LEU 62 far 0 100 0 - 7.3-13.8 QD2 LEU 118 - H LEU 362 far 0 100 0 - 8.8-27.4 QD1 LEU 118 - H LEU 62 far 0 90 0 - 8.9-18.7 QD1 LEU 118 - H LEU 362 far 0 90 0 - 9.2-28.7 QD2 LEU 118 - H LEU 62 far 0 100 0 - 9.4-16.5 Violated in 14 structures by 1.36 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.2-4.7 1598/882=71, 2361/888=64...(24) QD2 LEU 89 - H LEU 62 far 3 63 5 - 5.8-16.4 QD1 LEU 87 - H LEU 62 far 0 68 0 - 6.6-15.0 QD2 LEU 89 - H LEU 362 far 0 63 0 - 7.4-31.5 QD1 LEU 84 - H LEU 62 far 0 68 0 - 8.6-18.9 Violated in 1 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 1.7-3.9 2.1/884=82, 2.1/889=66...(32) QD1 LEU 73 - H LEU 62 far 0 100 0 - 8.9-12.3 Violated in 6 structures by 0.03 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.6-3.9 2.1/884=85, 2.1/888=72...(25) 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 5 assignments used, quality = 0.93: HG2 GLU 60 + H ALA 61 OK 72 73 100 98 2.3-4.9 3.0/2252=48, 3.0/2249=45...(9) HG3 GLU 60 + H ALA 61 OK 60 63 100 96 2.5-4.5 1765/894=50, 3.0/2252=48...(9) HB2 PRO 58 + H ALA 61 OK 41 97 45 93 5.0-7.3 2.3/872=62, 4.3/162=41...(6) HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.2-11.7 HG3 GLU 60 - H ALA 361 far 0 63 0 - 9.3-57.9 Violated in 1 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 2 out of 9 assignments used, quality = 0.99: HB2 GLU 60 + H ALA 61 OK 97 100 100 97 2.5-4.2 2249=53, 1.8/2252=48...(11) QB GLN 59 + H ALA 61 OK 81 95 95 91 3.9-5.0 2212/172=46, 837/162=40...(9) HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.2-7.9 HB2 PRO 112 - H ALA 61 far 0 71 0 - 6.2-26.2 HB2 PRO 112 - H ALA 361 far 0 71 0 - 7.1-51.3 QB GLU 67 - H ALA 61 far 0 100 0 - 7.7-11.4 HB2 GLU 60 - H ALA 361 far 0 100 0 - 8.9-58.1 HG3 PRO 97 - H ALA 61 far 0 76 0 - 9.3-15.6 QB GLN 59 - H ALA 361 far 0 95 0 - 9.5-41.9 Violated in 15 structures by 0.26 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 61 + H ALA 61 OK 99 100 100 99 2.1-2.3 3.1=87, 882/177=42...(13) HB3 PRO 112 - H ALA 61 far 0 97 0 - 7.1-24.9 HB3 GLU 113 - H ALA 361 far 0 81 0 - 7.6-53.0 HG LEU 96 - H ALA 61 far 0 76 0 - 7.8-15.5 HB3 GLU 113 - H ALA 61 far 0 81 0 - 8.1-31.2 HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.4-51.5 QB ALA 61 - H ALA 361 far 0 100 0 - 9.4-29.5 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 4 assignments used, quality = 0.00: QB ALA 55 - H ALA 61 far 0 100 0 - 5.8-7.8 QB ALA 55 - H ALA 361 far 0 100 0 - 5.9-34.6 QB ALA 115 - H ALA 61 far 0 63 0 - 8.1-19.6 QB ALA 115 - H ALA 361 far 0 63 0 - 8.7-27.5 Violated in 20 structures by 2.94 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 99 3.4-4.7 1600/892=64, 1776/172=42...(13) HB3 LEU 62 - H ALA 61 far 0 87 0 - 5.8-6.6 QG2 THR 56 - H ALA 361 far 0 95 0 - 7.8-31.1 HG3 GLN 91 - H ALA 61 far 0 89 0 - 9.4-17.5 Violated in 17 structures by 0.31 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.5-5.5 907/180=86, 2326/3.0=80...(10) HB3 ASP 120 - H ALA 63 far 0 100 0 - 9.9-28.4 Violated in 9 structures by 0.16 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.68: HG2 GLU 113 + H ALA 63 OK 68 92 78 96 2.2-30.6 3841/3.0=53, 8211/904=50...(9) HG2 GLU 113 - H ALA 363 far 14 92 15 - 2.0-49.9 HG3 GLN 59 - H ALA 63 far 5 100 5 - 5.7-7.8 QG GLN 82 - H ALA 363 far 0 100 0 - 9.3-32.4 QG GLN 107 - H ALA 63 far 0 96 0 - 9.3-19.3 Violated in 11 structures by 4.14 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 2 out of 10 assignments used, quality = 0.82: QB GLN 59 + H ALA 63 OK 75 99 90 84 4.2-5.7 2214/176=42, 2.5/2216=40...(6) HB2 PRO 112 + H ALA 63 OK 28 85 40 81 3.3-26.1 8210/904=46, 3792/905=36...(7) HB2 GLU 60 - H ALA 63 far 17 98 18 - 5.3-6.2 QB GLU 67 - H ALA 63 poor 15 100 23 65 4.0-8.0 2462/3.0=17, 2466/2.9=14...(10) HB2 PRO 112 - H ALA 363 far 13 85 15 - 4.8-47.1 HB3 GLN 64 - H ALA 63 far 2 73 3 - 5.5-6.4 QB GLU 114 - H ALA 63 far 0 100 0 - 7.8-26.3 QB GLU 114 - H ALA 363 far 0 100 0 - 8.4-35.5 QB GLU 85 - H ALA 363 far 0 99 0 - 9.6-34.2 QB GLU 85 - H ALA 63 far 0 99 0 - 9.7-18.1 Violated in 17 structures by 0.46 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.2-4.0 1.8/901=68, 1878=57...(9) QB LEU 84 - H ALA 63 far 0 100 0 - 6.8-20.5 HG LEU 89 - H ALA 63 far 0 63 0 - 7.9-21.1 HG2 ARG 70 - H ALA 63 far 0 92 0 - 9.6-13.6 HG3 PRO 109 - H ALA 63 far 0 97 0 - 9.9-24.1 Violated in 1 structures by 0.03 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 63 + H ALA 63 OK 89 95 100 94 2.0-2.2 3.0=77, 911/180=34...(8) QG ARG 66 - H ALA 63 poor 9 60 53 29 3.1-7.1 ~2421=9, ~2422=8...(5) HB2 LEU 96 - H ALA 63 far 0 87 0 - 8.7-17.7 HG12 ILE 100 - H ALA 63 far 0 92 0 - 10.0-18.8 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 3.0-4.0 1.8/899=76, 885/176=56...(10) HB3 LEU 65 - H ALA 63 far 7 68 10 - 4.5-8.2 Violated in 7 structures by 0.10 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 2 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 2.0-4.8 2311=80, 3.2/899=78...(18) QD1 LEU 73 - H ALA 63 far 0 97 0 - 8.6-12.1 Violated in 14 structures by 0.15 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 1.7-4.8 8311=98, 3.2/899=77...(14) Violated in 4 structures by 0.04 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.85: QD1 LEU 65 + H ALA 63 OK 85 90 98 97 3.6-5.5 2361/904=59, 4.8/202=49...(11) QD1 LEU 87 - H ALA 63 far 0 100 0 - 6.5-15.5 QD2 LEU 89 - H ALA 63 far 0 100 0 - 7.0-17.8 QD1 LEU 84 - H ALA 63 far 0 100 0 - 7.5-19.6 QD2 LEU 89 - H ALA 363 far 0 100 0 - 8.1-29.4 Violated in 1 structures by 0.03 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.7-3.4 2339=71, 1.8/908=58...(17) HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.4-3.7 1.8/907=74, 2334/909=63...(16) HG2 GLU 113 + H GLN 64 OK 20 96 45 47 4.5-30.5 3841/911=31, 896/180=15...(4) HG2 GLU 113 - H GLN 364 far 7 96 8 - 4.6-48.6 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.7-10.5 HG3 GLN 59 - H GLN 64 far 0 63 0 - 8.3-10.3 Violated in 1 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 99 2.7-3.5 2343=68, 1.8/910=57...(14) HG3 GLU 114 - H GLN 64 far 0 90 0 - 9.5-30.2 HG3 GLU 114 - H GLN 364 far 0 90 0 - 9.9-50.9 Violated in 4 structures by 0.04 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 2 out of 8 assignments used, quality = 0.99: HB3 GLN 64 + H GLN 64 OK 99 100 100 99 2.9-3.6 1.8/909=71, 2347=55...(17) QB GLU 67 + H GLN 64 OK 20 92 33 69 3.6-6.5 2466/2.9=20, ~2453=17...(10) HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.4-7.3 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.7-9.7 QB GLN 59 - H GLN 64 far 0 65 0 - 6.6-7.5 QG GLU 53 - H GLN 64 far 0 90 0 - 6.7-8.6 QB GLU 114 - H GLN 364 far 0 76 0 - 9.6-34.1 QB GLU 114 - H GLN 64 far 0 76 0 - 9.7-25.9 Violated in 17 structures by 0.22 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.96: QB ALA 63 + H GLN 64 OK 96 99 100 96 2.4-3.1 3.7=59, 3.0/180=47...(15) HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.2-12.7 HB2 LEU 96 - H GLN 64 far 0 96 0 - 9.4-17.8 Violated in 1 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.1-3.2 3.4=98, 2321/917=24...(12) Violated in 0 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.1-3.2 3.4=100 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 5.7-49.7 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 6.3-33.0 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.79: HG3 GLU 60 + HE21 GLN 64 OK 79 93 85 99 2.2-6.6 923/1.7=66, 1.8/2242=61...(11) HG2 GLU 67 - HE21 GLN 64 far 5 99 5 - 4.1-9.2 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.4-12.1 Violated in 9 structures by 0.73 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.8-4.6 2335/3.4=75, 3.0/912=72...(14) HB2 GLU 60 + HE21 GLN 64 OK 84 97 88 100 3.4-7.6 1.8/916=70, 3.0/914=67...(10) QB GLU 67 - HE21 GLN 64 far 5 92 5 - 4.8-8.9 QG GLU 53 - HE21 GLN 64 far 2 90 3 - 5.2-8.6 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 5.9-8.9 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 6.1-12.7 QG GLU 53 - HE21 GLN 364 far 0 90 0 - 8.4-37.9 HB2 GLU 60 - HE21 GLN 364 far 0 97 0 - 9.3-56.9 Violated in 4 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 = 0.92: HB3 GLU 60 + HE21 GLN 64 OK 92 100 93 100 1.9-7.2 3.0/914=73, 3.0/2242=65...(10) HB2 GLU 113 - HE21 GLN 364 far 0 97 0 - 7.7-50.7 QB ARG 70 - HE21 GLN 64 far 0 63 0 - 8.6-12.8 HB2 GLU 113 - HE21 GLN 64 far 0 97 0 - 8.8-32.7 QB GLN 82 - HE21 GLN 364 far 0 99 0 - 9.6-32.1 HB3 GLU 60 - HE21 GLN 364 far 0 100 0 - 9.7-56.7 QB GLU 54 - HE21 GLN 364 far 0 97 0 - 9.9-42.8 Violated in 15 structures by 0.61 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE21 GLN 64 OK 100 100 100 100 2.1-4.8 926/1.7=78, 2321/3.4=75...(12) Violated in 3 structures by 0.01 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - HE21 GLN 64 far 0 99 0 - 6.8-10.4 QB ALA 55 - HE21 GLN 364 far 0 99 0 - 7.2-33.4 Violated in 20 structures by 2.93 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HE21 GLN 64 OK 97 100 98 100 2.5-5.6 1770/1.7=81, 1772=76...(13) QG2 THR 56 - HE21 GLN 364 far 0 100 0 - 8.6-29.8 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 9.4-19.7 Violated in 1 structures by 0.06 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - HE21 GLN 64 poor 18 73 25 - 4.3-8.2 Violated in 19 structures by 1.90 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.4-3.9 3.4=100 Violated in 8 structures by 0.04 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.4-3.9 3.4=100 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 6.0-49.6 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 6.7-34.3 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 8.8-12.1 Violated in 3 structures by 0.02 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.64: HG3 GLU 60 + HE22 GLN 64 OK 64 81 80 99 3.2-7.6 914/1.7=79, ~2242=48...(11) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 5.4-9.3 Violated in 15 structures by 1.07 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.4-5.3 4.6=84, 2335/3.4=82...(13) HB2 GLU 60 + HE22 GLN 64 OK 70 97 73 100 4.1-7.2 1.8/925=75, 3.0/923=71...(11) QB GLU 67 - HE22 GLN 64 far 2 92 3 - 5.5-8.5 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 5.9-9.1 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.6-9.1 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.7-12.8 QG GLU 53 - HE22 GLN 364 far 0 90 0 - 9.8-36.7 Violated in 4 structures by 0.03 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.45: HB3 GLU 60 + HE22 GLN 64 OK 45 76 60 100 3.4-6.4 3.0/923=73, ~914=52...(11) HB2 GLU 113 - HE22 GLN 364 far 0 97 0 - 7.7-50.4 HB2 GLU 113 - HE22 GLN 64 far 0 97 0 - 8.7-34.0 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 8.8-11.7 Violated in 18 structures by 1.11 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 2.1-5.0 917/1.7=81, 2321/3.4=76...(9) Violated in 6 structures by 0.04 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - HE22 GLN 64 far 0 95 0 - 7.4-10.2 QB ALA 55 - HE22 GLN 364 far 0 95 0 - 7.5-33.1 Violated in 20 structures by 3.27 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 2.7-5.4 1770=99, 1772/1.7=94...(12) QG2 THR 56 - HE22 GLN 364 far 0 100 0 - 8.9-29.4 Violated in 5 structures by 0.12 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.22: QD1 LEU 68 + HE22 GLN 64 OK 22 89 30 81 5.4-8.5 2513/388=43, 2499/3.4=41...(4) Violated in 20 structures by 2.03 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.2-3.6 2384=65, 1.8/933=64...(17) QB ARG 70 - H LEU 65 far 0 68 0 - 6.5-9.0 QB ARG 46 - H LEU 65 far 0 63 0 - 7.3-10.8 HB3 GLU 81 - H LEU 365 far 0 95 0 - 8.1-51.9 HB2 GLU 53 - H LEU 65 far 0 81 0 - 8.7-12.0 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.3-16.1 Violated in 9 structures by 0.05 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: HB2 GLN 64 + H LEU 65 OK 96 97 100 98 2.0-4.1 2344=67, 1.8/2348=59...(6) HB VAL 88 - H LEU 65 far 0 57 0 - 5.2-19.0 HB VAL 88 - H LEU 365 far 0 57 0 - 8.9-50.5 Violated in 2 structures by 0.03 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 2 out of 11 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 99 100 100 99 2.3-4.3 2348=80, 1.8/931=73...(9) QB GLU 67 + H LEU 65 OK 29 78 58 64 3.7-6.0 2.5/2478=29, 2348=19...(7) HB2 LEU 68 - H LEU 65 poor 15 85 38 46 4.3-8.0 ~2485=20, ~2378=20...(5) QG GLU 53 - H LEU 65 far 0 98 0 - 7.2-8.9 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.3-9.4 QG GLU 90 - H LEU 65 far 0 100 0 - 8.8-12.2 QB GLU 85 - H LEU 365 far 0 81 0 - 9.1-34.2 QB GLU 114 - H LEU 365 far 0 57 0 - 9.5-32.0 QB GLN 71 - H LEU 65 far 0 100 0 - 9.6-11.6 QB GLU 114 - H LEU 65 far 0 57 0 - 9.7-24.2 QB GLU 85 - H LEU 65 far 0 81 0 - 9.7-14.9 Violated in 15 structures by 0.15 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 1.8/930=81, 2382=80...(19) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.8-16.3 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 5 assignments used, quality = 0.99: QB ALA 63 + H LEU 65 OK 99 100 100 99 4.3-5.1 3.0/202=54, 1698=53...(13) HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.7-11.8 HB2 LEU 96 - H LEU 65 far 0 100 0 - 9.1-17.1 QB ALA 117 - H LEU 365 far 0 65 0 - 9.9-27.6 Violated in 20 structures by 0.68 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.4-4.5 2.1/936=59, 2.1/937=56...(20) QD2 LEU 68 - H LEU 65 poor 20 99 20 - 3.7-6.6 QD2 LEU 87 - H LEU 65 far 0 73 0 - 6.2-15.6 QG2 VAL 119 - H LEU 65 far 0 99 0 - 9.4-19.6 QG2 VAL 119 - H LEU 365 far 0 99 0 - 9.6-27.3 Violated in 8 structures by 0.17 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.5-4.2 2400=80, 2.1/935=76...(18) QD1 LEU 87 - H LEU 65 far 8 85 10 - 4.4-13.0 QD1 LEU 84 - H LEU 65 far 0 85 0 - 6.9-17.0 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.1-15.5 QD1 LEU 87 - H LEU 365 far 0 85 0 - 7.9-22.2 QD2 LEU 89 - H LEU 365 far 0 81 0 - 8.1-29.4 Violated in 1 structures by 0.02 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.8-4.2 2408=80, 2.1/935=80...(18) Violated in 3 structures by 0.02 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.2-5.5 2315=94, 2374/937=73...(14) QD1 LEU 73 - H LEU 65 far 0 100 0 - 6.9-10.3 Violated in 3 structures by 0.05 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.8-4.6 2340=82, 1.8/2352=82...(10) HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.7-11.0 HA ARG 44 - H LEU 65 far 0 76 0 - 8.8-12.8 Violated in 3 structures by 0.01 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.91: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 2.8-4.9 2.5/942=75, 3.3/941=74...(17) HB3 PHE 92 + H ARG 66 OK 30 83 60 60 3.6-18.1 2360/947=22, 3233/946=19...(8) HB3 PHE 92 - H ARG 366 far 0 83 0 - 6.7-49.1 Violated in 11 structures by 0.16 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.95: QB ARG 66 + H ARG 66 OK 95 98 100 97 2.0-2.9 3.4=66, 2.1/942=45...(15) QB ALA 61 - H ARG 66 far 0 76 0 - 5.0-6.9 HB2 LYS 80 - H ARG 66 far 0 100 0 - 8.6-20.5 HG LEU 96 - H ARG 66 far 0 100 0 - 9.2-18.7 HB3 PRO 109 - H ARG 66 far 0 90 0 - 9.6-24.8 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 1.5-4.0 2.1/941=83, 2443=55...(19) QB ALA 95 - H ARG 66 far 0 60 0 - 6.8-11.2 QG ARG 74 - H ARG 66 far 0 100 0 - 7.4-14.6 QB ALA 43 - H ARG 66 far 0 68 0 - 7.8-13.1 Violated in 4 structures by 0.07 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 99 1.9-4.0 4.7=59, 2364/945=46...(21) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.0-16.4 HB3 LEU 89 - H ARG 366 far 0 87 0 - 9.3-51.3 HB3 LEU 93 - H ARG 66 far 0 87 0 - 9.6-15.9 HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.9-13.4 Violated in 2 structures by 0.01 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.77: QG2 VAL 88 + H ARG 66 OK 77 100 78 100 2.1-16.4 3162=80, 2.1/945=69...(20) QG2 VAL 88 - H ARG 366 far 5 100 5 - 4.4-22.8 QG1 VAL 119 - H ARG 66 far 0 87 0 - 8.1-17.3 QG1 VAL 119 - H ARG 366 far 0 87 0 - 10.0-26.2 Violated in 15 structures by 1.44 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 13 assignments used, quality = 0.93: QG1 VAL 88 + H ARG 66 OK 93 98 95 100 2.0-16.4 2767=83, 2.1/944=71...(26) QG1 VAL 88 - H ARG 366 far 5 98 5 - 3.2-23.0 QD1 LEU 93 - H ARG 66 far 0 85 0 - 7.2-13.8 QG2 ILE 100 - H ARG 66 far 0 90 0 - 7.6-16.1 QD2 LEU 86 - H ARG 366 far 0 68 0 - 7.9-21.3 HB3 LEU 96 - H ARG 66 far 0 100 0 - 7.9-17.2 QD1 LEU 93 - H ARG 366 far 0 85 0 - 8.0-26.8 QD2 LEU 86 - H ARG 66 far 0 68 0 - 8.8-11.9 QD2 LEU 118 - H ARG 366 far 0 100 0 - 8.8-24.0 QG1 VAL 77 - H ARG 66 far 0 95 0 - 9.5-16.6 QD1 LEU 118 - H ARG 66 far 0 90 0 - 9.7-19.5 QD2 LEU 118 - H ARG 66 far 0 100 0 - 9.9-17.1 Violated in 6 structures by 0.70 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 1.4-4.1 8287/3.6=64, 3.2/943=63...(22) QD1 LEU 87 + H ARG 66 OK 30 85 45 78 2.6-11.7 2431/3.0=22, ~8226=20...(12) QD1 LEU 84 - H ARG 66 far 11 85 13 - 4.7-15.6 QD2 LEU 89 - H ARG 66 far 0 81 0 - 6.3-15.9 QD2 LEU 89 - H ARG 366 far 0 81 0 - 6.5-28.7 QD1 LEU 87 - H ARG 366 far 0 85 0 - 6.7-21.5 QD1 LEU 84 - H ARG 366 far 0 85 0 - 8.5-19.3 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 3.6-4.7 793/3.6=77, 3.2/943=75...(20) HG2 ARG 44 - H ARG 66 far 0 100 0 - 9.5-14.4 Violated in 2 structures by 0.01 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.0-5.8 2262/945=65, 2374/947=57...(22) QD1 LEU 73 + H ARG 66 OK 34 98 45 78 4.8-8.0 3148/944=33, 8279/3.0=32...(8) HB3 ARG 44 - H ARG 66 far 0 76 0 - 8.5-14.4 Violated in 1 structures by 0.02 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 1.4-5.4 3.3/952=83, 2.5/953=54...(18) HA CYS 69 - H GLU 67 far 0 97 0 - 6.5-7.3 HB2 PHE 92 - H GLU 67 far 0 100 0 - 7.6-19.9 Violated in 10 structures by 0.21 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.2-3.8 2.5/951=78, 2472=74...(12) HG2 GLU 114 - H GLU 67 far 0 92 0 - 8.0-28.2 HG2 GLU 114 - H GLU 367 far 0 92 0 - 9.0-50.2 HG2 GLU 85 - H GLU 367 far 0 92 0 - 9.1-48.1 HG3 GLU 60 - H GLU 67 far 0 81 0 - 9.4-12.9 HB2 PRO 58 - H GLU 67 far 0 87 0 - 9.6-13.5 Violated in 1 structures by 0.03 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 12 assignments used, quality = 0.96: QB GLU 67 + H GLU 67 OK 96 100 100 96 2.0-2.5 2479=76, 2.5/950=39...(14) HB2 PRO 112 - H GLU 67 far 2 71 3 - 4.2-24.9 HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.8-6.7 HB2 PRO 112 - H GLU 367 far 0 71 0 - 6.4-43.0 QB GLN 71 - H GLU 67 far 0 87 0 - 6.6-8.9 QB GLU 114 - H GLU 367 far 0 98 0 - 7.9-33.9 QB GLU 114 - H GLU 67 far 0 98 0 - 8.1-25.6 QB GLU 85 - H GLU 367 far 0 100 0 - 8.3-30.9 QB GLN 59 - H GLU 67 far 0 95 0 - 8.4-11.4 HG3 MET 83 - H GLU 67 far 0 65 0 - 8.5-15.9 QG GLU 90 - H GLU 67 far 0 89 0 - 9.0-13.9 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.8-12.3 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 = 0.94: QB ARG 66 + H GLU 67 OK 94 98 100 96 2.1-3.6 4.0=55, 941/210=51...(18) QB ALA 61 - H GLU 67 far 0 76 0 - 6.5-8.7 HB2 LYS 80 - H GLU 67 far 0 100 0 - 8.4-20.9 HB2 LYS 80 - H GLU 367 far 0 100 0 - 9.4-44.5 Violated in 7 structures by 0.07 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.96: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.6-4.3 2.1/952=88, 4.8=62...(20) QB ALA 63 + H GLU 67 OK 47 65 90 79 4.4-5.9 2.1/214=39, 4.8/214=22...(10) QG ARG 74 - H GLU 67 far 0 97 0 - 8.2-15.5 Violated in 1 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 65 + H GLU 67 OK 98 98 100 100 4.3-5.8 943/210=75, 3.2/957=44...(17) Violated in 13 structures by 0.46 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 - H GLU 67 far 0 90 0 - 9.5-18.8 Violated in 20 structures by 4.27 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.93: QD2 LEU 68 + H GLU 67 OK 84 92 93 99 3.2-6.2 2534/217=64, 2463/951=50...(11) HG LEU 65 + H GLU 67 OK 58 99 60 97 4.5-7.4 3.0/954=58, 2.1/957=44...(15) QD2 LEU 87 - H GLU 67 far 4 89 5 - 4.7-15.6 QG2 VAL 119 - H GLU 67 far 0 100 0 - 9.5-21.1 QD2 LEU 87 - H GLU 367 far 0 89 0 - 9.8-17.8 Violated in 14 structures by 0.28 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + H GLU 67 OK 100 100 100 100 3.5-6.1 3.2/954=71, 946/210=61...(21) QD1 LEU 87 + H GLU 67 OK 34 85 48 85 4.1-13.1 2431/3.5=28, ~8226=28...(14) QD1 LEU 84 - H GLU 67 poor 19 85 23 - 5.0-16.9 QD1 LEU 87 - H GLU 367 far 0 85 0 - 7.7-19.0 QD1 LEU 84 - H GLU 367 far 0 85 0 - 8.5-18.5 QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.6-17.6 QD2 LEU 89 - H GLU 367 far 0 81 0 - 8.7-26.2 Violated in 4 structures by 0.07 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 96 2.2-2.9 4.4=44, 2515/971=34...(13) H GLU 60 - H ALA 116 far 0 62 0 - 7.3-26.9 H GLU 60 - H ALA 416 far 0 62 0 - 7.4-57.3 H GLN 105 - H ALA 116 far 0 61 0 - 8.2-11.2 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 10 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 117 + H ALA 116 OK 35 42 85 99 5.3-5.6 2.9/533=75, 2.1/1693=74...(7) HA LEU 118 - H ALA 116 far 0 48 0 - 6.7-7.4 HA GLU 60 - H ALA 116 far 0 69 0 - 8.2-28.4 HA GLU 60 - H ALA 416 far 0 69 0 - 8.4-56.0 HA2 GLY 57 - H ALA 416 far 0 70 0 - 8.9-59.3 HA2 GLY 57 - H ALA 116 far 0 70 0 - 9.0-25.2 HA GLU 67 - H ALA 116 far 0 72 0 - 9.1-27.5 HA GLU 60 - H LEU 68 far 0 99 0 - 9.6-12.1 HA LEU 86 - H ALA 116 far 0 44 0 - 9.7-16.7 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 11 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 3.6-4.6 3874=96, 3.6/565=53...(8) HA ALA 63 - H LEU 68 far 2 78 3 - 4.5-7.5 HA GLU 114 - H ALA 416 far 0 69 0 - 5.9-53.5 HA GLU 85 - H ALA 416 far 0 70 0 - 6.5-52.5 HA ALA 63 - H ALA 116 far 0 49 0 - 6.5-27.1 HA GLU 85 - H ALA 116 far 0 70 0 - 6.9-17.4 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.3-24.6 HD2 PRO 58 - H ALA 416 far 0 65 0 - 7.5-58.7 HA ALA 63 - H ALA 416 far 0 49 0 - 7.7-50.8 HA LEU 96 - H ALA 116 far 0 64 0 - 9.8-18.4 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 9 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 98 100 100 99 2.3-2.9 217=85, 3.3/973=57...(13) QE PHE 47 + H LEU 68 OK 28 73 63 61 3.2-5.5 91/959=28, 2527/2528=10...(10) HH2 TRP 72 - H LEU 68 far 0 100 0 - 7.1-13.7 H GLU 67 - H ALA 116 far 0 71 0 - 7.9-25.9 HH2 TRP 72 - H LEU 368 far 0 100 0 - 8.3-41.5 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 8.7-13.7 HZ2 TRP 72 - H LEU 368 far 0 63 0 - 8.9-40.7 QE PHE 47 - H ALA 116 far 0 46 0 - 9.1-17.7 QE PHE 47 - H ALA 416 far 0 46 0 - 9.8-31.8 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.88: QE PHE 92 + H ALA 116 OK 88 98 90 100 3.4-15.9 162/3.0=82, 1688/1691=79...(21) QE PHE 92 - H ALA 416 far 10 98 10 - 4.8-36.9 QE PHE 92 - H LEU 68 far 0 68 0 - 9.7-19.0 Violated in 8 structures by 1.15 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 7 assignments used, quality = 0.91: HE22 GLN 59 + H ALA 116 OK 79 99 80 100 4.3-25.1 856/981=80, ~850=57...(17) QD PHE 92 + H ALA 116 OK 60 100 60 100 5.0-16.3 2.2/964=70, 1687/1691=69...(18) HE22 GLN 59 - H ALA 416 far 15 99 15 - 3.3-57.3 QD PHE 92 - H ALA 416 far 5 100 5 - 6.1-36.3 HE22 GLN 107 - H ALA 116 far 4 78 5 - 4.5-11.0 H PHE 50 - H LEU 68 far 0 40 0 - 8.1-9.7 QD PHE 92 - H LEU 68 far 0 71 0 - 8.6-17.6 Violated in 10 structures by 1.19 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 4 out of 12 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.4-3.5 3.6=85, 2.1/1691=65...(14) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.6-2.8 2.9=100 HA GLN 59 + H ALA 116 OK 42 87 53 91 3.9-24.7 2197/3.0=37, 2196/978=25...(18) HA LEU 65 + H LEU 68 OK 29 53 100 55 3.0-3.7 2485/4.8=26, 8287/979=14...(6) HA GLN 59 - H ALA 416 far 9 87 10 - 3.8-55.3 HA LEU 89 - H ALA 416 far 0 100 0 - 5.5-54.7 QA GLY 106 - H ALA 116 far 0 93 0 - 6.3-12.3 HA LEU 89 - H ALA 116 far 0 100 0 - 6.4-18.1 QD PRO 38 - H LEU 68 far 0 67 0 - 8.2-20.5 HA GLN 82 - H ALA 116 far 0 92 0 - 8.7-20.9 HA GLN 82 - H LEU 368 far 0 61 0 - 9.2-44.7 HA GLN 59 - H LEU 68 far 0 56 0 - 9.9-13.7 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 8 assignments used, quality = 0.85: HA CYS 69 + H LEU 68 OK 75 78 100 95 4.8-5.3 3.0/959=94, 3.6/630=13...(4) HD2 ARG 66 + H LEU 68 OK 40 100 55 73 4.2-7.7 949/217=52, 5.4/2446=33...(5) HD2 ARG 66 - H ALA 116 far 5 71 8 - 5.3-28.0 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.8-19.9 HB2 PHE 92 - H ALA 416 far 0 69 0 - 8.0-52.1 HB2 PHE 92 - H LEU 68 far 0 99 0 - 8.5-18.6 HD2 ARG 66 - H ALA 416 far 0 71 0 - 8.7-49.7 HB2 CYS 49 - H LEU 68 far 0 95 0 - 9.0-12.4 Violated in 3 structures by 0.01 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 1.9-4.2 2534=67, 2.1/971=63...(16) QG2 VAL 119 + H ALA 116 OK 35 65 63 86 3.7-6.6 1759/2.9=39, ~3960=29...(12) HG LEU 65 - H LEU 68 far 10 99 10 - 4.6-7.0 QD2 LEU 87 - H LEU 68 far 2 60 3 - 4.7-14.4 QD2 LEU 87 - H ALA 116 far 0 36 0 - 7.3-14.8 QD2 LEU 87 - H LEU 368 far 0 60 0 - 8.2-17.4 HG LEU 65 - H ALA 116 far 0 70 0 - 8.6-21.0 HG LEU 65 - H ALA 416 far 0 70 0 - 9.2-50.3 Violated in 6 structures by 0.04 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 1.9-3.9 2514=62, 195/2.9=58...(13) Violated in 1 structures by 0.01 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 13 assignments used, quality = 0.96: HB3 LEU 68 + H LEU 68 OK 89 90 100 99 2.2-3.6 3.8=75, 3.2/971=47...(11) QB ALA 117 + H ALA 116 OK 67 68 100 98 4.3-4.6 1693=76, 1695/533=65...(11) QB ALA 63 - H LEU 68 far 0 87 0 - 5.3-7.8 QB ALA 63 - H ALA 116 far 0 56 0 - 5.8-24.0 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.8-8.2 QB ALA 117 - H ALA 416 far 0 68 0 - 7.2-30.9 QB ALA 63 - H ALA 416 far 0 56 0 - 7.4-27.2 HB2 ARG 44 - H LEU 68 far 0 60 0 - 7.6-12.0 HB2 LEU 96 - H ALA 116 far 0 64 0 - 8.2-16.9 QG ARG 108 - H ALA 116 far 0 72 0 - 8.7-12.3 QG ARG 108 - H LEU 368 far 0 100 0 - 9.0-30.5 HG3 ARG 70 - H ALA 116 far 0 72 0 - 9.1-28.3 Violated in 2 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 24 assignments used, quality = 0.61: QB GLU 67 + H LEU 68 OK 61 73 100 83 2.7-3.5 4.0=46, 3.3/217=34...(6) HB2 PRO 112 - H ALA 116 far 9 72 13 - 4.2-6.4 QB GLN 59 - H ALA 116 far 8 65 13 - 4.3-24.0 QB GLU 114 - H ALA 116 far 3 59 5 - 4.5-5.0 HB3 PRO 58 - H ALA 416 far 2 48 5 - 4.6-56.2 HB3 PRO 58 - H ALA 116 far 1 48 3 - 4.5-21.1 HB2 LEU 118 - H ALA 116 far 0 48 0 - 4.6-7.0 QB GLN 59 - H ALA 416 far 0 65 0 - 4.8-40.6 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.9-7.4 QB GLU 114 - H ALA 416 far 0 59 0 - 5.6-35.6 QB GLU 85 - H ALA 116 far 0 44 0 - 6.1-14.3 HB2 PRO 112 - H LEU 68 far 0 100 0 - 6.5-23.4 QB GLU 85 - H ALA 416 far 0 44 0 - 7.5-35.2 HB2 PRO 112 - H LEU 368 far 0 100 0 - 7.6-42.7 QB PRO 75 - H ALA 416 far 0 68 0 - 8.0-30.6 QB GLU 67 - H ALA 116 far 0 46 0 - 8.2-25.3 HB3 PRO 38 - H LEU 68 far 0 87 0 - 8.5-21.0 QB GLN 105 - H ALA 116 far 0 72 0 - 8.9-12.2 QB GLU 85 - H LEU 368 far 0 71 0 - 9.1-30.4 HG3 PRO 97 - H ALA 116 far 0 72 0 - 9.2-16.8 QB GLU 114 - H LEU 68 far 0 90 0 - 9.7-24.2 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.8-29.4 QB GLU 114 - H LEU 368 far 0 90 0 - 9.8-33.6 HB2 GLU 60 - H ALA 416 far 0 38 0 - 9.9-56.8 Violated in 18 structures by 0.25 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 2 out of 15 assignments used, quality = 0.60: HG LEU 118 + H ALA 116 OK 43 64 98 69 4.0-4.7 1293/533=31, 3888/3.6=18...(9) HB2 LEU 65 + H LEU 68 OK 30 100 78 39 4.5-5.5 2383/217=15, 3.2/979=10...(6) HB VAL 104 - H ALA 116 poor 13 56 23 - 4.3-11.2 HB3 GLU 113 - H ALA 116 poor 10 36 28 - 5.1-6.0 QB ARG 46 - H LEU 68 far 0 76 0 - 5.4-8.9 HB3 GLU 113 - H ALA 416 far 0 36 0 - 5.7-51.3 HB3 GLU 81 - H LEU 368 far 0 99 0 - 6.9-47.6 HB2 LEU 93 - H ALA 116 far 0 58 0 - 7.0-14.0 HB3 GLU 113 - H LEU 68 far 0 60 0 - 7.2-28.9 HB2 LEU 65 - H ALA 416 far 0 72 0 - 8.1-48.3 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.3-22.0 HB3 GLU 81 - H ALA 116 far 0 69 0 - 8.8-24.4 HG LEU 122 - H ALA 116 far 0 64 0 - 9.2-11.4 HB2 ARG 74 - H LEU 68 far 0 68 0 - 9.2-15.6 HB2 LEU 93 - H ALA 416 far 0 58 0 - 10.0-55.3 Violated in 20 structures by 0.36 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 63 65 100 96 3.3-4.5 1623/981=45, 3.0/544=40...(13) HA ARG 66 + H LEU 68 OK 31 44 100 71 3.5-4.6 3.5/217=38, 2446=34...(9) HA VAL 104 - H ALA 116 far 5 63 8 - 5.0-9.0 HD3 PRO 112 - H ALA 116 far 0 85 0 - 5.8-8.2 HD3 PRO 112 - H LEU 68 far 0 55 0 - 6.1-22.3 HA2 GLY 110 - H ALA 116 far 0 99 0 - 6.5-9.5 HD3 PRO 112 - H LEU 368 far 0 55 0 - 6.8-43.4 HA GLU 113 - H LEU 68 far 0 40 0 - 6.9-27.1 HA GLU 81 - H LEU 368 far 0 69 0 - 7.1-45.9 HD3 PRO 58 - H ALA 116 far 0 97 0 - 7.3-23.5 QA GLY 128 - H ALA 116 far 0 95 0 - 7.3-20.9 HA ARG 66 - H ALA 116 far 0 71 0 - 7.6-23.6 HD3 PRO 58 - H ALA 416 far 0 97 0 - 7.9-59.2 HA GLU 113 - H ALA 416 far 0 65 0 - 8.2-51.0 HA ARG 48 - H LEU 68 far 0 68 0 - 8.2-10.2 HA ARG 66 - H ALA 416 far 0 71 0 - 8.3-46.5 HA GLU 81 - H LEU 68 far 0 69 0 - 8.9-19.5 HD2 PRO 97 - H ALA 116 far 0 99 0 - 9.2-18.6 HA GLU 81 - H ALA 116 far 0 99 0 - 9.4-23.7 HA GLU 54 - H ALA 416 far 0 99 0 - 9.7-59.7 HA2 GLY 110 - H LEU 68 far 0 70 0 - 9.7-26.8 HA GLU 113 - H LEU 368 far 0 40 0 - 9.9-46.0 Violated in 2 structures by 0.02 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 3 out of 24 assignments used, quality = 0.77: QB GLU 114 + H ALA 116 OK 44 90 55 89 4.5-5.0 2.5/3874=53, 3859/565=41...(7) QB GLU 67 + H LEU 68 OK 39 46 100 86 2.7-3.5 4.0=57, 3.3/217=31...(6) HB2 PRO 112 + H ALA 116 OK 31 100 38 82 4.2-6.4 3792/978=28, 2.3/3805=25...(10) QB GLN 59 - H ALA 116 far 17 96 18 - 4.3-24.0 HB3 PRO 58 - H ALA 416 far 4 76 5 - 4.6-56.2 QB GLN 59 - H ALA 416 far 2 96 3 - 4.8-40.6 HB3 PRO 58 - H ALA 116 far 2 76 3 - 4.5-21.1 HB2 LEU 118 - H ALA 116 far 2 76 3 - 4.6-7.0 HG2 PRO 109 - H ALA 116 far 0 99 0 - 4.9-7.4 QB GLU 114 - H ALA 416 far 0 90 0 - 5.6-35.6 QB GLU 85 - H ALA 116 far 0 71 0 - 6.1-14.3 HB2 PRO 112 - H LEU 68 far 0 72 0 - 6.5-23.4 QB GLU 85 - H ALA 416 far 0 71 0 - 7.5-35.2 HB2 PRO 112 - H LEU 368 far 0 72 0 - 7.6-42.7 QB PRO 75 - H ALA 416 far 0 98 0 - 8.0-30.6 QB GLU 67 - H ALA 116 far 0 73 0 - 8.2-25.3 HB3 PRO 38 - H LEU 68 far 0 56 0 - 8.5-21.0 QB GLN 105 - H ALA 116 far 0 100 0 - 8.9-12.2 QB GLU 85 - H LEU 368 far 0 44 0 - 9.1-30.4 HG3 PRO 97 - H ALA 116 far 0 100 0 - 9.2-16.8 QB GLU 114 - H LEU 68 far 0 59 0 - 9.7-24.2 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.8-29.4 QB GLU 114 - H LEU 368 far 0 59 0 - 9.8-33.6 HB2 GLU 60 - H ALA 416 far 0 63 0 - 9.9-56.8 Violated in 7 structures by 0.01 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.85: QD2 LEU 62 + H ALA 116 OK 85 100 85 100 1.8-17.5 8208/3.0=87, 2.1/978=82...(28) QD1 LEU 73 - H LEU 68 poor 18 72 65 38 5.5-8.4 8279/2446=13...(7) QD2 LEU 62 - H ALA 416 far 15 100 15 - 3.4-25.4 QD2 LEU 62 - H LEU 68 far 0 71 0 - 6.5-9.0 HB3 ARG 44 - H LEU 68 far 0 62 0 - 7.3-11.6 QD1 LEU 73 - H ALA 116 far 0 100 0 - 8.1-17.6 QD1 LEU 73 - H ALA 416 far 0 100 0 - 9.3-20.4 Violated in 3 structures by 1.80 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 1.6-18.0 1619/981=86, 8310/565=59...(31) QD1 LEU 62 - H ALA 416 far 14 96 15 - 1.9-26.7 QD1 LEU 62 - H LEU 68 far 0 65 0 - 7.4-9.9 Violated in 3 structures by 2.04 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 2 out of 17 assignments used, quality = 0.44: QD1 LEU 65 + H LEU 68 OK 28 72 65 60 4.9-6.4 957/4.6=27, 2431/2446=15...(7) QD2 LEU 89 + H ALA 116 OK 22 90 25 95 3.3-15.7 1680/1691=79...(4) QD1 LEU 87 - H LEU 68 poor 12 62 48 40 3.8-11.9 2431/2446=11, 957/4.6=9...(9) QD2 LEU 89 - H ALA 416 far 9 90 10 - 2.3-30.4 QD1 LEU 84 - H LEU 68 far 3 62 5 - 5.7-15.4 QD1 LEU 87 - H LEU 368 far 0 62 0 - 6.1-18.8 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.1-17.7 QD1 LEU 65 - H ALA 416 far 0 100 0 - 6.2-24.6 QD1 LEU 84 - H ALA 116 far 0 93 0 - 7.5-18.1 QD1 LEU 87 - H ALA 116 far 0 93 0 - 7.6-14.4 QD1 LEU 84 - H ALA 416 far 0 93 0 - 8.7-21.6 QD1 LEU 84 - H LEU 368 far 0 62 0 - 9.0-18.0 QD2 LEU 89 - H LEU 68 far 0 59 0 - 9.4-16.3 QD2 LEU 45 - H LEU 68 far 0 46 0 - 9.4-12.7 QD2 LEU 89 - H LEU 368 far 0 59 0 - 9.5-25.9 QD1 LEU 87 - H ALA 416 far 0 93 0 - 9.7-23.3 Violated in 17 structures by 0.87 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 9 assignments used, quality = 0.86: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.9-4.2 196/2.9=68, 2534=66...(15) QG2 VAL 119 + H ALA 116 OK 59 100 63 94 3.7-6.6 1759/2.9=48, ~3960=35...(14) HG LEU 65 - H LEU 68 far 7 72 10 - 4.6-7.0 QD2 LEU 87 - H LEU 68 far 1 51 3 - 4.7-14.4 QD2 LEU 87 - H ALA 116 far 0 81 0 - 7.3-14.8 QD2 LEU 87 - H LEU 368 far 0 51 0 - 8.2-17.4 HG LEU 65 - H ALA 116 far 0 100 0 - 8.6-21.0 HG LEU 65 - H ALA 416 far 0 100 0 - 9.2-50.3 Violated in 1 structures by 0.00 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 3.0=97, 1294/533=42...(18) HG3 GLN 91 - H LEU 68 far 0 38 0 - 5.7-17.2 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.2-10.9 HG3 GLN 91 - H LEU 368 far 0 38 0 - 8.4-45.2 QB ALA 116 - H ALA 416 far 0 100 0 - 8.5-29.2 QB ALA 116 - H LEU 68 far 0 71 0 - 9.1-21.9 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 8 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.4-3.0 1691=88, 3.1/565=50...(17) HG LEU 62 + H ALA 116 OK 31 99 33 97 3.0-22.1 2.1/978=37, 3.0/2297=31...(21) HG LEU 62 - H ALA 416 far 5 99 5 - 3.3-52.8 HG LEU 62 - H LEU 68 far 0 69 0 - 7.7-10.6 QB ALA 115 - H LEU 68 far 0 71 0 - 9.5-18.5 HB3 LEU 45 - H LEU 68 far 0 66 0 - 9.8-14.0 QB ALA 115 - H ALA 416 far 0 100 0 - 9.8-25.8 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 14 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 4.3-4.6 1693=92, 1695/533=73...(11) HB3 LEU 68 + H LEU 68 OK 68 68 100 99 2.2-3.6 3.8=90, 3.2/2514=36...(11) QB ALA 63 - H LEU 68 far 0 44 0 - 5.3-7.8 QB ALA 63 - H ALA 116 far 0 71 0 - 5.8-24.0 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.8-8.2 QB ALA 117 - H ALA 416 far 0 100 0 - 7.2-30.9 QB ALA 63 - H ALA 416 far 0 71 0 - 7.4-27.2 HB2 ARG 44 - H LEU 68 far 0 49 0 - 7.6-12.0 HB2 LEU 96 - H ALA 116 far 0 83 0 - 8.2-16.9 QG ARG 108 - H ALA 116 far 0 100 0 - 8.7-12.3 QG ARG 108 - H LEU 368 far 0 71 0 - 9.0-30.5 HG3 ARG 70 - H ALA 116 far 0 100 0 - 9.1-28.3 HB3 LYS 80 - H LEU 68 far 0 42 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.93: HB2 CYS 69 + H CYS 69 OK 93 96 100 97 2.1-3.6 2552=70, 1.8/986=65...(9) HD3 ARG 44 - H CYS 69 far 4 85 5 - 4.5-10.5 HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.7-9.2 HG2 MET 83 - H CYS 69 far 0 99 0 - 7.5-12.6 Violated in 2 structures by 0.01 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 2.1-3.6 1.8/984=72, 2545=72...(9) HG2 PRO 112 - H CYS 69 poor 12 78 28 56 4.4-21.2 3149/8235=28, 286/86=18...(6) HG2 PRO 112 - H CYS 369 far 0 78 0 - 5.1-41.2 Violated in 10 structures by 0.03 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 2 out of 12 assignments used, quality = 0.84: QB GLU 67 + H CYS 69 OK 64 97 80 83 4.7-5.8 4.0/959=47, 2.5/2246=26...(5) HB2 LEU 68 + H CYS 69 OK 56 57 100 98 2.4-3.7 4.6=55, 1.8/2526=54...(9) QB GLN 71 - H CYS 69 far 17 99 18 - 4.9-6.5 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.4-9.3 QG GLU 90 - H CYS 69 far 0 99 0 - 6.7-11.8 HG3 MET 83 - H CYS 69 far 0 89 0 - 7.2-12.8 QB GLU 85 - H CYS 369 far 0 97 0 - 8.0-30.2 QG GLU 90 - H CYS 369 far 0 99 0 - 8.9-31.7 HG3 PRO 40 - H CYS 369 far 0 78 0 - 9.0-36.9 QB GLU 114 - H CYS 369 far 0 85 0 - 9.0-32.6 QB GLU 85 - H CYS 69 far 0 97 0 - 9.1-12.3 QB GLU 114 - H CYS 69 far 0 85 0 - 9.1-23.4 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.92: HD3 ARG 70 + H ARG 70 OK 74 78 95 100 2.2-5.6 3.3/989=69, 3.0/2607=54...(15) HA CYS 69 + H ARG 70 OK 68 68 100 100 3.3-3.6 3.6=100 HD3 ARG 108 - H ARG 70 far 0 100 0 - 7.5-23.1 HD3 ARG 108 - H ARG 370 far 0 100 0 - 7.8-47.5 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 10 assignments used, quality = 0.87: QB ARG 70 + H ARG 70 OK 87 89 100 98 2.1-2.3 3.4=79, 2.5/2607=35...(15) HB2 GLU 113 - H ARG 70 far 0 81 0 - 4.8-27.0 QG PRO 75 - H ARG 70 far 0 98 0 - 5.3-11.0 QB GLU 76 - H ARG 70 far 0 100 0 - 7.7-14.4 HB2 GLU 81 - H ARG 370 far 0 87 0 - 7.9-47.2 HB2 GLU 81 - H ARG 70 far 0 87 0 - 8.0-15.8 HB2 GLU 113 - H ARG 370 far 0 81 0 - 8.7-47.0 QB GLN 82 - H ARG 370 far 0 100 0 - 8.7-26.4 HB2 PRO 109 - H ARG 370 far 0 100 0 - 9.4-48.5 QB GLN 82 - H ARG 70 far 0 100 0 - 9.5-13.0 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 8 assignments used, quality = 0.94: ?HB3 LEU 73 + H ARG 70 OK 67 95 83 86 3.3-7.1 2573/3.4=39, 277/4.6=35...(8) QD1 LEU 84 + H ARG 70 OK 64 100 65 99 2.5-13.5 2996/2.9=74, 2.5/8249=51...(13) QD1 LEU 87 + H ARG 70 OK 48 100 65 74 2.4-9.9 3117/8249=23...(12) QD1 LEU 65 - H ARG 70 far 9 95 10 - 5.2-8.2 QD1 LEU 84 - H ARG 370 far 5 100 5 - 5.3-18.2 QD1 LEU 87 - H ARG 370 far 2 100 3 - 4.8-18.4 QD2 LEU 89 - H ARG 370 far 0 100 0 - 7.9-25.4 QD2 LEU 89 - H ARG 70 far 0 100 0 - 8.4-16.0 Violated in 1 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 2 out of 6 assignments used, quality = 0.89: ?HB3 LEU 73 + H ARG 70 OK 85 100 85 100 3.3-7.1 2555/3.6=85...(11) QD2 LEU 68 + H ARG 70 OK 30 73 53 77 5.0-7.0 2535/194=48, 2530/97=33...(6) QD1 LEU 93 - H ARG 70 far 0 97 0 - 7.7-14.4 QD2 LEU 118 - H ARG 370 far 0 57 0 - 9.2-21.0 QD1 LEU 93 - H ARG 370 far 0 97 0 - 9.5-23.6 QD1 LEU 118 - H ARG 370 far 0 95 0 - 9.8-23.5 Violated in 8 structures by 0.22 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 2 out of 3 assignments used, quality = 0.92: QG2 VAL 88 + H ARG 70 OK 82 100 85 97 3.6-15.5 8235/194=71, 8237/97=46...(7) ?HB3 LEU 73 + H ARG 70 OK 55 99 88 63 3.3-7.1 2554/3.6=34...(3) QG2 VAL 88 - H ARG 370 far 5 100 5 - 2.7-19.8 Violated in 2 structures by 0.12 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 78 - H ARG 74 far 17 100 18 - 4.3-14.3 HB3 TRP 72 - H ARG 74 far 7 100 8 - 5.5-8.1 Violated in 19 structures by 1.76 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 3 out of 6 assignments used, quality = 0.95: QD ARG 74 + H ARG 74 OK 76 98 85 91 3.1-5.2 2653/3.0=42, 1270/4.1=42...(9) HD3 PRO 75 + H ARG 74 OK 67 68 100 98 1.9-4.7 1.8/313=71, 2704=42...(14) HD2 ARG 70 + H ARG 74 OK 42 73 68 86 3.7-9.6 1.8/2605=33, 3.0/2604=31...(12) HD2 ARG 44 - H ARG 374 far 4 81 5 - 3.7-42.1 HD2 ARG 44 - H ARG 74 far 0 81 0 - 7.3-12.8 QD ARG 74 - H ARG 374 far 0 98 0 - 9.9-31.6 Violated in 3 structures by 0.02 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 10 assignments used, quality = 0.92: QG PRO 75 + H ARG 74 OK 84 98 88 98 3.5-6.1 2.2/313=81, 2.2/2704=68...(6) QB ARG 70 + H ARG 74 OK 47 89 55 96 2.4-9.4 2.5/314=68, 2.5/2604=46...(8) HB2 GLU 81 - H ARG 74 far 4 87 5 - 2.5-12.4 QB GLU 76 - H ARG 74 far 0 100 0 - 5.7-8.3 QB GLN 82 - H ARG 74 far 0 100 0 - 6.0-11.3 HB2 GLU 113 - H ARG 74 far 0 81 0 - 8.3-26.4 HB2 PRO 109 - H ARG 74 far 0 100 0 - 8.6-26.0 QB GLN 82 - H ARG 374 far 0 100 0 - 8.6-25.6 HB2 PRO 109 - H ARG 374 far 0 100 0 - 8.9-48.5 HB2 GLU 81 - H ARG 374 far 0 87 0 - 9.5-46.4 Violated in 16 structures by 0.44 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 2 out of 19 assignments used, quality = 0.89: QE MET 83 + H ARG 74 OK 73 100 83 88 1.7-6.7 8128/290=34...(11) HB3 ARG 74 + H ARG 74 OK 59 63 100 94 2.5-4.1 4.1=68, 4.8/313=33...(10) QB LEU 84 - H ARG 74 far 16 93 18 - 3.9-12.4 HB2 LEU 86 - H ARG 74 far 15 100 15 - 2.5-12.6 QB LEU 84 - H ARG 374 far 9 93 10 - 3.7-26.8 HB2 ARG 108 - H ARG 374 far 7 99 8 - 4.2-48.1 HG2 ARG 70 - H ARG 74 far 5 71 8 - 4.2-11.0 QB ARG 48 - H ARG 374 far 0 95 0 - 5.1-28.2 HG2 ARG 78 - H ARG 74 far 0 100 0 - 5.4-12.8 HB2 ARG 108 - H ARG 74 far 0 99 0 - 5.5-24.8 QD LYS 80 - H ARG 374 far 0 63 0 - 5.6-27.2 HB3 GLU 41 - H ARG 374 far 0 68 0 - 5.7-38.9 HB2 LEU 86 - H ARG 374 far 0 100 0 - 6.3-41.9 HG3 PRO 109 - H ARG 74 far 0 81 0 - 6.9-23.7 QD LYS 80 - H ARG 74 far 0 63 0 - 7.1-12.9 QE MET 83 - H ARG 374 far 0 100 0 - 8.0-17.2 HG3 PRO 109 - H ARG 374 far 0 81 0 - 8.6-46.4 HB2 LEU 45 - H ARG 374 far 0 93 0 - 9.5-40.8 Violated in 6 structures by 0.04 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 2 out of 6 assignments used, quality = 0.61: QG ARG 108 + H ARG 74 OK 44 90 50 96 3.2-20.7 3650=57, 2.5/3655=40...(8) ?HB3 LEU 73 + H ARG 74 OK 30 56 100 53 1.6-3.9 1645/996=17, 213/314=13...(7) HG3 ARG 70 - H ARG 74 far 11 90 13 - 2.9-11.3 QG ARG 108 - H ARG 374 far 11 90 13 - 3.4-31.3 HB3 ARG 78 - H ARG 74 far 0 90 0 - 5.6-13.1 HB3 LEU 68 - H ARG 74 far 0 60 0 - 9.2-12.6 Violated in 4 structures by 0.07 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 1.3-3.2 4.6=79, 1.8/999=74...(12) ?HB3 LEU 73 + H ARG 74 OK 85 91 100 93 1.6-3.9 752/290=40, 235/3.5=37...(11) HG3 GLN 91 - H ARG 374 far 0 92 0 - 9.0-44.4 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 8 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 1.6-3.9 2681/2704=64...(12) QD1 LEU 93 - H ARG 74 far 0 97 0 - 7.4-16.9 QD2 LEU 68 - H ARG 74 far 0 73 0 - 8.5-13.1 QD1 LEU 93 - H ARG 374 far 0 97 0 - 8.8-23.2 QD2 LEU 118 - H ARG 74 far 0 57 0 - 9.1-19.4 QD1 LEU 118 - H ARG 74 far 0 95 0 - 9.5-21.2 QD1 LEU 118 - H ARG 374 far 0 95 0 - 9.5-23.5 QD2 LEU 118 - H ARG 374 far 0 57 0 - 9.7-21.0 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 2 assignments used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 2.2-4.5 4.9=93, 1783/3.5=81...(15) QD2 LEU 73 - H ARG 374 far 0 100 0 - 10.0-17.6 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 6 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.7-4.5 4.9=88, 1928/290=75...(13) ?HB3 LEU 73 + H ARG 74 OK 24 39 100 61 1.6-3.9 1777/1001=18, 755/290=17...(8) HB3 ARG 44 - H ARG 374 far 4 81 5 - 3.8-41.6 QD1 LEU 73 - H ARG 374 far 0 99 0 - 8.5-18.8 QD2 LEU 62 - H ARG 74 far 0 96 0 - 8.6-14.8 HB3 ARG 44 - H ARG 74 far 0 81 0 - 8.9-14.4 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 7 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 91 97 100 95 1.6-3.9 2683/313=32, 236/3.5=30...(12) HG LEU 73 + H ARG 74 OK 72 73 100 98 2.3-4.4 2.1/1001=56, 3.0/999=56...(10) QD1 LEU 84 + H ARG 74 OK 49 63 80 98 1.9-11.1 2996/314=38, 3006/313=36...(14) QD1 LEU 87 - H ARG 74 poor 13 63 35 57 4.1-8.0 3115/4.9=30...(4) QD1 LEU 84 - H ARG 374 far 6 63 10 - 2.5-18.4 QD1 LEU 87 - H ARG 374 far 0 63 0 - 5.7-18.0 QD1 LEU 65 - H ARG 74 far 0 93 0 - 7.4-12.9 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 11 assignments used, quality = 0.87: QG2 VAL 77 + H ARG 74 OK 77 100 78 99 3.6-9.7 1739=75, 1734/3655=49...(10) ?HB3 LEU 73 + H ARG 74 OK 46 100 100 46 1.6-3.9 8187/4.9=27...(3) QD2 LEU 86 - H ARG 74 far 17 100 18 - 1.8-10.2 QG1 VAL 77 - H ARG 74 far 17 96 18 - 2.9-9.8 QG1 VAL 88 - H ARG 374 far 5 90 5 - 5.0-19.6 QD2 LEU 86 - H ARG 374 far 2 100 3 - 4.1-17.3 QQG VAL 104 - H ARG 74 far 0 85 0 - 6.2-15.9 QG1 VAL 88 - H ARG 74 far 0 90 0 - 6.5-15.1 QQG VAL 104 - H ARG 374 far 0 85 0 - 7.8-07.7 QD2 LEU 118 - H ARG 74 far 0 73 0 - 9.1-19.4 QD2 LEU 118 - H ARG 374 far 0 73 0 - 9.7-21.0 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 7 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.6-4.5 1.8/1011=78, 2737=69...(10) HG2 GLU 85 - H GLU 76 far 5 95 5 - 5.0-16.6 HG2 GLU 85 - H GLU 376 far 2 95 3 - 4.4-46.3 HG2 GLU 114 - H GLU 376 far 0 95 0 - 7.1-51.2 QG GLN 105 - H GLU 376 far 0 76 0 - 7.5-31.7 HG2 GLU 114 - H GLU 76 far 0 95 0 - 7.8-30.8 QG GLN 105 - H GLU 76 far 0 76 0 - 8.0-27.1 Violated in 7 structures by 0.06 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 12 assignments used, quality = 1.00: QG1 VAL 77 + H GLU 76 OK 97 100 98 100 3.9-5.4 2.1/1741=66, 3.9/294=59...(10) QG2 VAL 77 + H GLU 76 OK 96 96 100 100 2.5-4.4 1741=82, 1737/294=68...(14) ?HB3 LEU 73 - H GLU 76 far 5 100 5 - 4.9-9.4 QD2 LEU 86 - H GLU 76 far 5 99 5 - 4.7-13.5 QQG VAL 104 - H GLU 376 far 3 68 5 - 4.2-07.5 QD2 LEU 86 - H GLU 376 far 0 99 0 - 6.6-17.2 QQG VAL 104 - H GLU 76 far 0 68 0 - 7.1-18.4 QD2 LEU 118 - H GLU 376 far 0 89 0 - 7.6-22.9 QG1 VAL 88 - H GLU 76 far 0 98 0 - 8.5-17.5 QD2 LEU 118 - H GLU 76 far 0 89 0 - 8.5-21.5 QG1 VAL 88 - H GLU 376 far 0 98 0 - 8.5-19.4 QG2 ILE 100 - H GLU 376 far 0 100 0 - 9.9-24.0 Violated in 1 structures by 0.01 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 1 out of 8 assignments used, quality = 0.68: QD1 LEU 84 + H GLU 76 OK 68 99 70 98 4.4-12.0 3007/3.6=67, 3006/310=66...(7) ?HB3 LEU 73 - H GLU 76 far 12 96 13 - 4.9-9.4 QD1 LEU 84 - H GLU 376 far 10 99 10 - 4.4-19.7 QD2 LEU 89 - H GLU 376 far 5 98 5 - 3.3-24.7 QD2 LEU 45 - H GLU 376 far 2 89 3 - 5.3-18.1 QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.1-12.1 QD1 LEU 87 - H GLU 376 far 0 99 0 - 7.8-17.8 QD2 LEU 89 - H GLU 76 far 0 98 0 - 9.4-18.7 Violated in 17 structures by 1.34 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 1 out of 8 assignments used, quality = 0.57: QG ARG 108 + H GLU 76 OK 57 87 70 94 1.8-24.9 3650/292=45, 3632/310=44...(10) HB3 LYS 80 - H GLU 76 far 17 96 18 - 4.7-12.8 HB3 ARG 78 - H GLU 76 far 15 87 18 - 5.7-8.1 QG ARG 108 - H GLU 376 far 13 87 15 - 3.3-32.4 HB2 ARG 44 - H GLU 376 far 5 99 5 - 5.5-41.4 ?HB3 LEU 73 - H GLU 76 far 5 61 8 - 4.9-9.4 HG3 ARG 70 - H GLU 76 far 2 87 3 - 5.9-14.1 HB3 LYS 80 - H GLU 376 far 0 96 0 - 8.2-45.0 Violated in 10 structures by 3.53 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 9 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 84 85 100 99 2.0-2.6 3.4=88, 2.5/1011=43...(12) QG PRO 75 + H GLU 76 OK 63 76 100 83 1.9-4.6 2.2/310=39, 4.7=34...(10) HB2 GLU 81 - H GLU 76 far 7 100 8 - 3.8-12.8 QB GLN 82 - H GLU 76 far 7 97 8 - 2.5-11.4 HB2 PRO 109 - H GLU 376 far 0 85 0 - 6.3-49.7 HB2 GLU 113 - H GLU 76 far 0 99 0 - 8.0-29.8 HB2 PRO 109 - H GLU 76 far 0 85 0 - 8.5-30.0 HG LEU 93 - H GLU 376 far 0 95 0 - 8.8-46.9 QB GLN 82 - H GLU 376 far 0 97 0 - 9.0-26.0 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 9 assignments used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 2.3-4.5 1.8/1005=74, 2743/3.0=72...(9) QB GLN 107 - H GLU 76 far 12 97 13 - 4.5-25.6 QB GLN 107 - H GLU 376 far 0 97 0 - 5.7-31.8 HB2 LEU 89 - H GLU 376 far 0 76 0 - 6.0-46.4 HG3 GLU 114 - H GLU 376 far 0 85 0 - 7.3-51.5 HG2 PRO 40 - H GLU 76 far 0 78 0 - 7.5-23.9 HG3 GLU 114 - H GLU 76 far 0 85 0 - 8.4-31.4 HG2 GLU 41 - H GLU 376 far 0 65 0 - 8.9-36.1 HB2 LEU 89 - H GLU 76 far 0 76 0 - 9.4-20.0 Violated in 11 structures by 0.16 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 1 out of 13 assignments used, quality = 0.74: HB3 ARG 74 + H GLU 76 OK 74 100 83 90 2.3-7.5 2672/296=45, 4.1/292=34...(6) QE MET 83 - H GLU 76 poor 15 76 30 64 3.7-8.6 1643/3.6=41...(6) HG2 ARG 78 - H GLU 76 far 8 63 13 - 4.9-8.0 HG LEU 84 - H GLU 76 far 4 78 5 - 3.2-15.3 HG LEU 84 - H GLU 376 far 4 78 5 - 4.6-43.3 HG LEU 86 - H GLU 76 far 0 98 0 - 5.6-16.0 QB ARG 48 - H GLU 376 far 0 93 0 - 6.3-27.7 HB3 GLU 41 - H GLU 376 far 0 100 0 - 7.5-38.0 HG LEU 86 - H GLU 376 far 0 98 0 - 8.1-40.3 HG3 PRO 112 - H GLU 76 far 0 71 0 - 8.2-26.1 HG LEU 87 - H GLU 76 far 0 96 0 - 8.9-13.3 HG LEU 87 - H GLU 376 far 0 96 0 - 9.8-41.8 QE MET 83 - H GLU 376 far 0 76 0 - 10.0-18.3 Violated in 14 structures by 0.78 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 5 assignments used, quality = 0.00: HB2 LYS 80 - H GLU 76 far 5 100 5 - 3.4-11.8 HB3 PRO 109 - H GLU 376 far 0 93 0 - 6.0-49.7 QB ARG 66 - H GLU 76 far 0 97 0 - 7.3-13.5 HB2 LYS 80 - H GLU 376 far 0 100 0 - 9.0-45.4 HB3 PRO 109 - H GLU 76 far 0 93 0 - 9.1-29.9 Violated in 19 structures by 3.68 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.56: HG2 GLU 76 + H VAL 77 OK 56 57 100 98 2.3-4.3 2779/3.9=63, 1.8/2755=63...(7) Violated in 3 structures by 0.01 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 3.0-3.8 2.1/1737=75, 2774=72...(11) HG3 GLU 81 - H VAL 77 far 4 83 5 - 3.4-12.6 HB2 MET 83 - H VAL 77 far 4 83 5 - 4.7-11.0 HG3 GLU 113 - H VAL 77 far 0 73 0 - 6.4-29.8 HB2 MET 83 - H VAL 377 far 0 83 0 - 9.6-42.4 Violated in 11 structures by 0.07 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 2 out of 10 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 98 100 100 99 2.0-4.0 4.0=77, 3.4/294=57...(7) QG PRO 75 + H VAL 77 OK 51 98 70 75 2.3-6.1 4.7/294=37, 2.2/304=31...(5) QB GLN 82 - H VAL 77 far 15 100 15 - 1.3-11.8 HB2 GLU 81 - H VAL 77 far 9 87 10 - 3.3-12.6 HB2 GLU 113 - H VAL 77 far 0 81 0 - 7.1-30.3 QB ARG 70 - H VAL 77 far 0 89 0 - 7.3-12.9 QB GLN 82 - H VAL 377 far 0 100 0 - 8.0-25.2 HB2 PRO 109 - H VAL 377 far 0 100 0 - 8.9-49.4 HB2 PRO 109 - H VAL 77 far 0 100 0 - 9.2-30.9 HG LEU 93 - H VAL 377 far 0 100 0 - 9.5-45.2 Violated in 5 structures by 0.02 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 17 assignments used, quality = 0.71: HG2 ARG 78 + H VAL 77 OK 71 83 93 92 3.4-6.7 1730/1737=56...(6) HB2 ARG 108 - H VAL 77 poor 18 92 35 55 3.8-30.6 3646/1737=31...(3) QE MET 83 - H VAL 77 poor 18 71 25 - 4.1-8.6 HB2 ARG 108 - H VAL 377 far 9 92 10 - 3.6-49.3 QD LYS 80 - H VAL 77 far 7 99 8 - 5.0-10.2 QB LEU 84 - H VAL 77 far 5 99 5 - 3.8-12.6 QB LEU 84 - H VAL 377 far 5 99 5 - 3.8-25.8 HG LEU 89 - H VAL 377 far 0 89 0 - 5.9-47.0 HB2 LEU 86 - H VAL 77 far 0 90 0 - 7.4-16.3 HG3 PRO 109 - H VAL 377 far 0 100 0 - 7.6-47.3 QD LYS 80 - H VAL 377 far 0 99 0 - 8.4-29.8 HG2 ARG 70 - H VAL 77 far 0 100 0 - 9.2-15.4 HG3 PRO 109 - H VAL 77 far 0 100 0 - 9.2-28.5 HG LEU 89 - H VAL 77 far 0 89 0 - 9.3-21.2 QE MET 83 - H VAL 377 far 0 71 0 - 9.8-18.4 HB2 LEU 86 - H VAL 377 far 0 90 0 - 9.9-39.9 Violated in 18 structures by 0.66 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.87: HB3 ARG 78 + H VAL 77 OK 70 100 73 96 4.2-5.8 1026/295=69, 3.0/1018=53...(5) QG ARG 108 + H VAL 77 OK 57 100 68 84 2.4-26.1 3629/1737=40...(7) QG ARG 108 - H VAL 377 far 15 100 15 - 3.3-32.5 HG3 ARG 70 - H VAL 77 far 0 100 0 - 7.5-14.7 HB2 ARG 44 - H VAL 377 far 0 60 0 - 7.8-39.9 Violated in 17 structures by 0.58 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 1.9-5.3 1.8/1021=75, 3.0/1025=72...(13) HE2 LYS 80 - H ARG 78 far 16 93 18 - 4.8-9.5 HE2 LYS 80 - H ARG 378 far 0 93 0 - 8.2-44.5 HB2 CYS 49 - H ARG 378 far 0 93 0 - 8.5-42.0 Violated in 15 structures by 0.21 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 3.1-5.0 1.8/1020=83, 3.0/1025=74...(12) HB3 TRP 72 - H ARG 78 far 0 100 0 - 8.5-17.2 Violated in 8 structures by 0.05 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.45: HG2 MET 83 + H ARG 78 OK 45 100 50 90 3.6-12.4 2823/1026=50...(7) HG2 MET 83 - H ARG 378 far 0 100 0 - 6.4-40.8 HD3 ARG 44 - H ARG 378 far 0 96 0 - 8.6-39.4 HD3 ARG 44 - H ARG 78 far 0 96 0 - 9.3-20.4 Violated in 14 structures by 2.29 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.90: HG2 GLU 76 + H ARG 78 OK 90 100 95 95 3.5-6.1 2744/300=56, 2737/296=53...(5) HG2 GLU 81 - H ARG 78 far 12 68 18 - 3.1-11.7 HG2 GLU 85 - H ARG 378 far 5 100 5 - 3.6-44.8 HG2 GLU 85 - H ARG 78 far 5 100 5 - 3.9-14.9 QG GLN 105 - H ARG 378 far 0 98 0 - 7.7-30.7 HG2 GLU 114 - H ARG 78 far 0 100 0 - 7.9-30.3 QG GLN 105 - H ARG 78 far 0 98 0 - 8.9-27.5 HG2 GLU 81 - H ARG 378 far 0 68 0 - 9.7-45.9 Violated in 18 structures by 0.67 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 100 1.8-4.3 2759=84, 2.1/1738=68...(8) Violated in 4 structures by 0.06 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 17 assignments used, quality = 0.82: HG2 ARG 78 + H ARG 78 OK 82 83 100 99 2.0-3.3 3.0/1026=47...(13) QE MET 83 - H ARG 78 poor 16 71 33 72 3.4-8.7 3.4/1022=28...(10) QB LEU 84 - H ARG 378 far 5 99 5 - 4.2-25.9 QB LEU 84 - H ARG 78 far 5 99 5 - 4.5-11.2 HB2 ARG 108 - H ARG 378 far 5 92 5 - 3.4-47.4 HB2 ARG 108 - H ARG 78 far 2 92 3 - 3.1-30.1 QD LYS 80 - H ARG 78 far 0 99 0 - 4.9-9.2 HG LEU 89 - H ARG 378 far 0 89 0 - 5.2-47.4 QD LYS 80 - H ARG 378 far 0 99 0 - 7.1-29.8 HG LEU 89 - H ARG 78 far 0 89 0 - 7.6-20.6 HB2 LEU 86 - H ARG 78 far 0 90 0 - 7.9-16.1 QE MET 83 - H ARG 378 far 0 71 0 - 8.4-16.7 HG3 PRO 109 - H ARG 378 far 0 100 0 - 8.4-45.6 HG3 PRO 109 - H ARG 78 far 0 100 0 - 8.5-27.4 HB2 LEU 86 - H ARG 378 far 0 90 0 - 9.1-40.6 HB2 LEU 45 - H ARG 378 far 0 99 0 - 10.0-39.8 Violated in 2 structures by 0.05 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 99 2.5-4.0 4.1=63, 3.0/1025=48...(12) QG ARG 108 - H ARG 78 poor 20 100 20 - 3.9-25.5 QG ARG 108 - H ARG 378 far 10 100 10 - 2.9-30.7 HB3 LYS 80 - H ARG 378 far 3 68 5 - 4.9-43.4 HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.3-9.2 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.0-16.2 HB2 ARG 44 - H ARG 378 far 0 78 0 - 9.3-40.4 Violated in 6 structures by 0.07 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.7-3.4 1738=84, 1737/295=57...(18) QG1 VAL 77 + H ARG 78 OK 95 96 100 99 3.4-4.5 2.1/1738=59, 2.1/1024=57...(13) QD2 LEU 86 - H ARG 78 far 0 100 0 - 5.3-13.2 QQG VAL 104 - H ARG 378 far 0 85 0 - 6.0-07.0 QD2 LEU 86 - H ARG 378 far 0 100 0 - 6.3-16.0 QQG VAL 104 - H ARG 78 far 0 85 0 - 7.9-18.3 QG1 VAL 88 - H ARG 78 far 0 90 0 - 8.6-16.5 QD2 LEU 118 - H ARG 78 far 0 73 0 - 9.4-21.5 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 10 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.4-2.1 1737=88, 2.1/1016=49...(19) QG1 VAL 77 + H VAL 77 OK 94 96 100 99 2.5-3.7 2.1/1737=58, 2.1/1016=49...(14) QQG VAL 104 - H VAL 377 far 0 85 0 - 5.4-06.5 QD2 LEU 86 - H VAL 77 far 0 100 0 - 5.7-13.7 QD2 LEU 86 - H VAL 377 far 0 100 0 - 6.7-15.7 QG1 VAL 88 - H VAL 77 far 0 90 0 - 8.5-16.8 QQG VAL 104 - H VAL 77 far 0 85 0 - 8.8-18.8 QG1 VAL 88 - H VAL 377 far 0 90 0 - 9.2-18.3 QD2 LEU 118 - H VAL 377 far 0 73 0 - 9.7-21.9 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 7 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 2.0-5.3 1.8/1030=81, 4.0/1035=67...(13) HE2 LYS 80 + H SER 79 OK 56 93 70 85 4.4-7.4 1039/4.7=40, 2877/3.0=33...(6) HE2 LYS 80 - H SER 379 far 0 93 0 - 6.7-44.5 HB2 CYS 49 - H SER 379 far 0 93 0 - 7.0-44.8 HD2 ARG 66 - H SER 379 far 0 78 0 - 7.0-39.4 HD3 ARG 66 - H SER 379 far 0 60 0 - 8.2-38.9 HD2 ARG 78 - H SER 379 far 0 100 0 - 9.8-43.7 Violated in 3 structures by 0.02 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 1.9-4.9 4.0/1035=65, 3.0/2830=62...(11) QB PRO 40 - H SER 79 far 0 73 0 - 7.7-21.0 HB3 TRP 72 - H SER 79 far 0 100 0 - 8.1-16.4 Violated in 9 structures by 0.10 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.38: QG GLN 82 + H SER 79 OK 38 63 68 89 1.7-9.7 3.5/2933=49, 1056/322=45...(5) QG GLN 82 - H SER 379 far 0 63 0 - 5.6-28.9 QB GLU 90 - H SER 379 far 0 100 0 - 8.8-31.7 HG2 GLU 113 - H SER 79 far 0 99 0 - 9.3-25.8 Violated in 13 structures by 1.08 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 4 57 8 - 4.1-9.9 Violated in 20 structures by 4.50 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 - H SER 379 far 4 81 5 - 4.6-43.8 HB2 LYS 80 - H SER 79 far 2 81 3 - 4.3-7.3 QB ARG 66 - H SER 379 far 0 98 0 - 7.4-25.2 QB ARG 66 - H SER 79 far 0 98 0 - 9.0-16.2 Violated in 20 structures by 3.04 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 17 assignments used, quality = 0.97: HG2 ARG 78 + H SER 79 OK 96 99 98 99 2.1-4.4 3.0/1035=56, 2830=51...(10) QE MET 83 + H SER 79 OK 33 97 40 87 2.7-7.6 1648/349=30...(11) QD LYS 80 - H SER 79 far 6 81 8 - 4.6-7.6 HB2 ARG 108 - H SER 379 far 5 100 5 - 3.2-43.9 QB LEU 84 - H SER 379 far 5 99 5 - 4.0-28.1 HB2 ARG 108 - H SER 79 far 2 100 3 - 4.7-28.5 QB LEU 84 - H SER 79 far 0 99 0 - 5.4-10.0 QD LYS 80 - H SER 379 far 0 81 0 - 5.9-29.4 QB ARG 48 - H SER 379 far 0 83 0 - 6.0-29.5 QE MET 83 - H SER 379 far 0 97 0 - 6.7-15.8 HB2 LEU 86 - H SER 79 far 0 100 0 - 7.0-14.8 HB2 LEU 45 - H SER 379 far 0 99 0 - 8.6-42.6 HB2 LEU 86 - H SER 379 far 0 100 0 - 8.8-43.2 HG2 ARG 70 - H SER 379 far 0 87 0 - 9.0-44.1 HG3 PRO 109 - H SER 79 far 0 93 0 - 9.5-26.3 HG3 PRO 109 - H SER 379 far 0 93 0 - 9.6-42.0 Violated in 10 structures by 0.10 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 7 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 1.5-4.6 3.0/328=60, 4.7=46...(10) QG ARG 108 - H SER 79 far 7 87 8 - 4.8-25.0 HB3 LYS 80 - H SER 379 far 5 96 5 - 3.0-43.7 QG ARG 108 - H SER 379 far 4 87 5 - 2.1-27.6 HB3 LYS 80 - H SER 79 far 0 96 0 - 5.5-7.6 HG3 ARG 70 - H SER 79 far 0 87 0 - 9.8-16.0 Violated in 4 structures by 0.12 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 2 out of 9 assignments used, quality = 0.96: QG2 VAL 77 + H SER 79 OK 95 96 100 99 1.8-5.6 2766=67, 1738/4.6=62...(10) QG1 VAL 77 + H SER 79 OK 35 100 38 95 3.6-7.1 2.1/2766=62, 2764/4.6=59...(7) QD2 LEU 86 - H SER 79 poor 20 99 20 - 4.8-11.9 QD2 LEU 86 - H SER 379 far 0 99 0 - 7.2-18.1 QQG VAL 104 - H SER 79 far 0 68 0 - 7.7-17.7 QQG VAL 104 - H SER 379 far 0 68 0 - 7.7-08.7 QD2 LEU 118 - H SER 79 far 0 89 0 - 9.3-20.2 QG1 VAL 88 - H SER 79 far 0 98 0 - 9.8-15.2 Violated in 6 structures by 0.09 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 1.9-4.2 1.8/1039=83, 2895=64...(14) HE3 LYS 80 - H LYS 380 far 2 99 3 - 4.8-47.5 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 6 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-3.8 1.8/1037=75, 285/3.0=63...(16) HD2 ARG 78 - H LYS 80 far 13 87 15 - 5.3-9.1 HB2 CYS 49 - H LYS 380 far 5 100 5 - 4.9-48.0 HE2 LYS 80 - H LYS 380 far 3 100 3 - 4.4-48.2 HD2 ARG 66 - H LYS 380 far 0 99 0 - 8.1-43.2 HD2 ARG 78 - H LYS 380 far 0 87 0 - 8.3-43.1 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 19 assignments used, quality = 0.96: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.6-4.1 2.5/1039=60, 289/4.1=58...(13) QE MET 83 + H LYS 80 OK 45 87 55 94 3.4-8.1 1650=42, 8123/1041=41...(8) HB2 ARG 108 - H LYS 80 far 10 99 10 - 3.6-27.2 HB2 LEU 45 - H LYS 380 far 5 100 5 - 4.2-45.7 HG2 ARG 78 - H LYS 80 far 5 95 5 - 5.1-8.4 QD LYS 80 - H LYS 380 far 5 93 5 - 4.6-33.0 QB ARG 48 - H LYS 380 far 3 65 5 - 3.8-32.6 QB LEU 84 - H LYS 80 far 3 100 3 - 5.3-9.7 HG2 ARG 70 - H LYS 380 far 2 97 3 - 5.6-44.0 QE MET 83 - H LYS 380 far 0 87 0 - 6.4-18.5 HB2 ARG 108 - H LYS 380 far 0 99 0 - 7.1-44.9 HG2 ARG 70 - H LYS 80 far 0 97 0 - 7.5-16.8 QB LEU 84 - H LYS 380 far 0 100 0 - 7.6-31.3 HB2 LEU 86 - H LYS 80 far 0 98 0 - 8.0-13.8 HG LEU 89 - H LYS 80 far 0 73 0 - 8.0-18.6 HG2 ARG 78 - H LYS 380 far 0 95 0 - 9.4-43.8 HG3 PRO 109 - H LYS 80 far 0 99 0 - 9.8-24.2 HB2 LEU 86 - H LYS 380 far 0 98 0 - 9.9-46.6 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 3 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.7-4.0 730/3.0=82, 5.3=73...(10) HG3 LYS 80 - H LYS 380 far 5 100 5 - 5.3-49.3 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 10 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.1-3.7 4.1=100 HB3 ARG 78 - H LYS 80 poor 17 87 20 - 5.6-8.0 QG ARG 108 - H LYS 80 far 7 87 8 - 3.8-22.7 HB3 LYS 80 - H LYS 380 far 5 96 5 - 3.1-47.4 QG ARG 108 - H LYS 380 far 2 87 3 - 5.1-27.3 HG3 ARG 70 - H LYS 380 far 0 87 0 - 6.8-44.3 HG3 ARG 70 - H LYS 80 far 0 87 0 - 7.6-16.5 HB2 ARG 44 - H LYS 380 far 0 99 0 - 7.7-46.4 HB3 ARG 78 - H LYS 380 far 0 87 0 - 7.9-43.6 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 4 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.2-3.6 4.1=100 HB2 LYS 80 - H LYS 380 far 5 99 5 - 2.7-47.5 QB ARG 66 - H LYS 380 far 0 87 0 - 7.2-28.5 QB ARG 66 - H LYS 80 far 0 87 0 - 7.8-16.1 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 9 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 1.9-5.0 2.5/2896=75, 5.0/1049=67...(11) HD2 ARG 78 - H GLU 81 far 10 100 10 - 4.3-9.5 HD2 ARG 66 - H GLU 381 far 3 60 5 - 5.3-45.5 HE2 LYS 80 - H GLU 381 far 2 81 3 - 6.3-49.0 HD3 ARG 66 - H GLU 381 far 0 78 0 - 6.9-44.9 HD3 ARG 66 - H GLU 81 far 0 78 0 - 7.5-19.0 HB2 CYS 49 - H GLU 381 far 0 81 0 - 7.6-50.3 HD2 ARG 66 - H GLU 81 far 0 60 0 - 7.8-18.8 HD2 ARG 78 - H GLU 381 far 0 100 0 - 8.7-42.9 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 9 assignments used, quality = 0.52: QD1 LEU 84 + H GLU 81 OK 52 100 53 99 4.0-8.1 2861/3.6=60...(8) QD2 LEU 45 - H GLU 381 far 7 97 8 - 5.0-24.1 QD1 LEU 84 - H GLU 381 far 5 100 5 - 5.0-21.8 QD1 LEU 87 - H GLU 381 far 5 100 5 - 5.1-24.1 QD2 LEU 89 - H GLU 381 far 0 100 0 - 6.8-30.8 QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.9-11.4 QD2 LEU 89 - H GLU 81 far 0 100 0 - 7.4-15.8 Violated in 18 structures by 1.58 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.1-5.0 3.0/1049=84, 3.0/1048=73...(7) HG3 LYS 80 - H GLU 381 far 0 99 0 - 7.2-50.1 Violated in 10 structures by 0.16 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 1.8-4.5 1.8/1049=89, 4.5=57...(9) QG ARG 108 - H GLU 81 far 11 87 13 - 4.2-21.8 HB3 LYS 80 - H GLU 381 far 5 96 5 - 4.8-49.8 QG ARG 108 - H GLU 381 far 2 87 3 - 3.9-27.9 HB3 ARG 78 - H GLU 81 far 2 87 3 - 4.9-9.6 HG3 ARG 70 - H GLU 381 far 0 87 0 - 6.4-41.9 HG3 ARG 70 - H GLU 81 far 0 87 0 - 6.7-16.3 HB2 ARG 44 - H GLU 381 far 0 99 0 - 7.1-48.9 HB3 ARG 78 - H GLU 381 far 0 87 0 - 7.7-43.6 HB2 ARG 44 - H GLU 81 far 0 99 0 - 8.6-20.6 Violated in 10 structures by 0.19 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 6 assignments used, quality = 0.74: HB2 LYS 80 + H GLU 81 OK 74 83 100 89 2.1-4.3 1.8/1048=51, 4.5=33...(6) HB2 LYS 80 - H GLU 381 far 0 83 0 - 4.7-49.6 HB2 ARG 74 - H GLU 81 far 0 63 0 - 5.7-13.6 HB3 GLU 113 - H GLU 81 far 0 71 0 - 7.4-26.1 HB2 ARG 74 - H GLU 381 far 0 63 0 - 8.6-41.1 HB3 PRO 112 - H GLU 81 far 0 92 0 - 9.8-19.4 Violated in 10 structures by 0.22 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 2 out of 11 assignments used, quality = 0.88: HB2 GLU 81 + H GLU 81 OK 83 87 100 95 2.3-3.6 1.8/2920=48, 3.9=48...(9) QB GLN 82 + H GLU 81 OK 28 100 43 67 3.8-5.8 3.5/335=37, 4.0/350=22...(6) QG PRO 75 - H GLU 81 far 7 98 8 - 3.4-10.4 QB GLU 76 - H GLU 81 far 2 100 3 - 4.5-11.3 QB ARG 70 - H GLU 381 far 0 89 0 - 5.0-27.3 QB GLN 82 - H GLU 381 far 0 100 0 - 5.1-31.6 QB ARG 70 - H GLU 81 far 0 89 0 - 5.9-13.9 HB2 GLU 113 - H GLU 81 far 0 81 0 - 6.8-25.0 QG PRO 75 - H GLU 381 far 0 98 0 - 8.7-30.3 HG LEU 93 - H GLU 81 far 0 100 0 - 8.8-20.5 HB2 GLU 81 - H GLU 381 far 0 87 0 - 9.4-53.4 Violated in 11 structures by 0.10 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.82: HG3 GLU 81 + H GLU 81 OK 82 83 100 99 1.9-4.0 1.8/2912=59, 3.0/2921=52...(8) HB VAL 77 - H GLU 81 far 2 98 3 - 3.4-11.9 HB2 MET 83 - H GLU 81 far 2 83 3 - 4.8-7.4 HG3 GLU 41 - H GLU 381 far 0 99 0 - 7.0-43.8 HB2 MET 83 - H GLU 381 far 0 83 0 - 7.0-46.5 HG3 GLU 113 - H GLU 81 far 0 73 0 - 7.2-24.5 HG3 GLU 81 - H GLU 381 far 0 83 0 - 7.7-51.9 HB VAL 77 - H GLU 381 far 0 98 0 - 8.2-41.6 HG3 GLU 41 - H GLU 81 far 0 99 0 - 9.4-23.7 Violated in 6 structures by 0.13 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 98 99 100 100 2.0-4.5 1.8/1051=75, 2912=69...(9) QG GLN 82 + H GLU 81 OK 44 83 68 78 3.1-6.1 4.3/335=42, 4.8/350=28...(7) QG GLN 105 - H GLU 81 lone 0 71 30 0 3.5-25.5 QG GLN 107 - H GLU 81 far 0 95 0 - 6.5-21.6 QG GLN 82 - H GLU 381 far 0 83 0 - 7.0-32.9 HG2 GLU 81 - H GLU 381 far 0 99 0 - 7.3-51.3 QG GLN 107 - H GLU 381 far 0 95 0 - 7.6-33.3 HG3 GLN 71 - H GLU 381 far 0 73 0 - 10.0-39.9 Violated in 6 structures by 0.04 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.3-3.6 3.6=100 HA2 GLY 110 - H GLN 82 far 7 68 10 - 3.5-26.9 HA GLU 81 - H GLN 382 far 0 96 0 - 7.5-50.3 HA2 GLY 110 - H GLN 382 far 0 68 0 - 7.5-43.9 HA ARG 48 - H GLN 382 far 0 97 0 - 7.8-50.7 HA ARG 48 - H GLN 82 far 0 97 0 - 9.7-18.4 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 6 assignments used, quality = 0.72: HE2 LYS 80 + H GLN 82 OK 72 95 83 92 3.4-7.6 2894/335=52...(8) HD2 ARG 66 - H GLN 382 far 5 100 5 - 3.3-44.6 HD2 ARG 66 - H GLN 82 far 0 100 0 - 7.4-18.4 HB2 CYS 49 - H GLN 382 far 0 95 0 - 8.1-49.2 HA CYS 69 - H GLN 82 far 0 78 0 - 8.7-15.0 HE2 LYS 80 - H GLN 382 far 0 95 0 - 9.0-46.9 Violated in 9 structures by 0.40 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: QB PRO 40 - H GLN 82 far 0 100 0 - 7.2-21.4 HA ARG 44 - H GLN 82 far 0 99 0 - 7.2-17.8 HB3 TRP 72 - H GLN 82 far 0 73 0 - 7.2-15.3 HA ARG 44 - H GLN 382 far 0 99 0 - 9.7-46.6 Violated in 20 structures by 5.62 A. Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.62: QG GLN 82 + H GLN 82 OK 62 81 100 77 1.7-3.7 4.3=42, 1031/322=30...(4) QG GLN 82 - H GLN 382 far 4 81 5 - 4.5-32.1 QG GLN 107 - H GLN 382 far 0 63 0 - 5.4-31.8 HG2 GLU 113 - H GLN 82 far 0 100 0 - 6.8-22.8 QB GLU 90 - H GLN 82 far 0 100 0 - 8.3-13.5 QG GLN 107 - H GLN 82 far 0 63 0 - 8.4-20.2 QB GLU 90 - H GLN 382 far 0 100 0 - 9.8-35.7 Violated in 7 structures by 0.16 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 8 85 10 - 4.0-8.3 QG GLN 105 - H GLN 82 far 0 60 0 - 5.3-23.6 HG2 GLU 85 - H GLN 382 far 0 85 0 - 5.3-52.3 HG2 GLU 76 - H GLN 82 far 0 90 0 - 6.9-13.1 HG2 GLU 114 - H GLN 82 far 0 85 0 - 7.9-25.1 Violated in 20 structures by 2.16 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 99 99 100 100 1.8-4.2 2914=77, 3.0/1062=64...(9) HB2 MET 83 + H GLN 82 OK 29 99 35 83 4.3-6.3 4.1/338=47, 1.8/1061=46...(6) HG3 GLU 81 - H GLN 382 far 5 99 5 - 4.8-51.0 HG3 GLU 113 - H GLN 82 far 0 100 0 - 6.2-23.5 HB2 MET 83 - H GLN 382 far 0 99 0 - 6.4-45.2 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 4 assignments used, quality = 0.00: HB3 GLU 113 - H GLN 82 far 0 96 0 - 7.5-24.9 HB2 ARG 74 - H GLN 82 far 0 92 0 - 7.6-13.5 HB3 PRO 109 - H GLN 82 far 0 83 0 - 9.0-24.6 HB3 PRO 112 - H GLN 82 far 0 100 0 - 9.2-18.2 Violated in 20 structures by 5.89 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 2 out of 11 assignments used, quality = 0.77: HB3 LYS 80 + H GLN 82 OK 71 96 85 87 3.7-6.6 1048/335=61, 3.0/2905=35...(5) HB3 ARG 78 + H GLN 82 OK 21 87 30 81 3.7-11.9 1035/322=55, 4.0/2836=33...(5) QG ARG 108 - H GLN 82 far 13 87 15 - 4.4-21.1 QG ARG 108 - H GLN 382 far 4 87 5 - 2.5-26.0 HB2 ARG 44 - H GLN 82 far 2 99 3 - 5.3-20.1 HB2 ARG 44 - H GLN 382 far 0 99 0 - 7.1-48.1 HB3 LYS 80 - H GLN 382 far 0 96 0 - 7.8-48.9 HG3 ARG 70 - H GLN 82 far 0 87 0 - 7.9-15.9 HB3 ARG 78 - H GLN 382 far 0 87 0 - 8.2-42.7 HG3 ARG 70 - H GLN 382 far 0 87 0 - 8.5-41.9 Violated in 18 structures by 0.71 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.57: HB3 MET 83 + H GLN 82 OK 57 89 78 83 3.7-6.9 4.1/338=58, 4.2/1646=20...(6) HG2 LYS 80 - H GLN 82 poor 20 71 35 79 3.9-7.7 3.0/1060=49, 4.1/1054=41 QG ARG 48 - H GLN 382 far 5 60 8 - 4.8-35.9 HB3 MET 83 - H GLN 382 far 0 89 0 - 7.6-44.4 QG ARG 48 - H GLN 82 far 0 60 0 - 8.6-18.7 HG2 LYS 80 - H GLN 382 far 0 71 0 - 10.0-47.1 Violated in 12 structures by 0.65 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 11 assignments used, quality = 0.57: HB3 GLU 81 + H GLN 82 OK 57 60 100 94 2.2-4.2 1.8/2922=49, 4.5=46...(8) QG PRO 75 - H GLN 82 far 13 87 15 - 3.2-10.9 QB GLU 76 - H GLN 82 far 0 78 0 - 5.4-11.2 QB ARG 70 - H GLN 82 far 0 97 0 - 6.4-13.1 QB ARG 70 - H GLN 382 far 0 97 0 - 6.6-26.5 HB3 GLU 81 - H GLN 382 far 0 60 0 - 7.2-51.9 QG PRO 75 - H GLN 382 far 0 87 0 - 9.2-29.2 HB2 PRO 109 - H GLN 382 far 0 78 0 - 9.3-46.0 HB2 PRO 109 - H GLN 82 far 0 78 0 - 9.3-24.9 HG LEU 93 - H GLN 82 far 0 63 0 - 9.3-18.1 HB2 LEU 65 - H GLN 382 far 0 78 0 - 9.8-48.6 Violated in 9 structures by 0.18 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.5-3.8 3.5=100 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 8.3-16.7 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 8.7-14.2 HG3 GLN 91 - HE21 GLN 391 far 0 95 0 - 9.1-54.3 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 11 assignments used, quality = 0.89: QG ARG 48 + HE21 GLN 91 OK 76 100 93 82 1.9-12.5 3.4/414=52, 1162/1.7=47 QB ALA 95 + HE21 GLN 91 OK 52 99 55 96 2.6-9.4 1719/1.7=82, 2.1/416=39...(7) QG ARG 48 - HE21 GLN 391 far 5 100 5 - 3.8-39.2 QB ALA 95 - HE21 GLN 391 far 5 99 5 - 3.5-33.4 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 6.7-16.1 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 7.4-20.9 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 7.5-19.1 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 8.5-14.7 QG ARG 46 - HE21 GLN 391 far 0 63 0 - 8.9-31.2 HG2 LYS 80 - HE21 GLN 391 far 0 100 0 - 9.0-51.6 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 9.1-21.5 Violated in 2 structures by 0.23 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HG LEU 86 - HE21 GLN 391 far 4 71 5 - 3.9-51.2 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 6.4-15.2 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 6.8-15.1 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 8.3-19.9 HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 9.6-50.0 HG2 GLN 91 - HE21 GLN 391 far 0 99 0 - 9.9-54.4 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 8 assignments used, quality = 0.47: HA LEU 73 + H MET 83 OK 47 71 68 99 4.4-8.6 3.0/1075=74, 4.1/1072=61...(7) HD2 ARG 70 - H MET 83 far 4 87 5 - 6.4-13.9 HD2 ARG 44 - H MET 83 far 3 65 5 - 3.6-15.8 QD ARG 74 - H MET 83 far 2 92 3 - 6.0-12.3 HD2 ARG 44 - H MET 383 far 0 65 0 - 7.0-46.9 HD2 ARG 70 - H MET 383 far 0 87 0 - 7.2-41.8 QD ARG 74 - H MET 383 far 0 92 0 - 7.6-26.4 HA LEU 73 - H MET 383 far 0 71 0 - 8.5-41.1 Violated in 16 structures by 1.16 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 2 out of 9 assignments used, quality = 0.75: HD2 ARG 78 + H MET 83 OK 54 100 55 99 3.2-11.6 4.0/1077=70...(7) HE2 LYS 80 + H MET 83 OK 45 93 58 83 4.7-7.9 1044/350=49, 285/2903=45...(4) HD2 ARG 66 - H MET 383 far 4 78 5 - 5.2-42.9 HD3 ARG 66 - H MET 383 far 2 60 3 - 6.2-42.3 HD3 ARG 66 - H MET 83 far 0 60 0 - 7.2-17.0 HD2 ARG 66 - H MET 83 far 0 78 0 - 7.5-16.5 HB2 CYS 49 - H MET 383 far 0 93 0 - 8.0-47.9 HD2 ARG 78 - H MET 383 far 0 100 0 - 8.2-40.6 HE2 LYS 80 - H MET 383 far 0 93 0 - 8.9-45.6 Violated in 11 structures by 0.45 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.97: HG2 MET 83 + H MET 83 OK 97 100 100 97 2.0-4.6 2984=56, 1.8/2981=43...(13) HD3 ARG 44 - H MET 83 far 5 96 5 - 3.8-15.4 HG2 MET 83 - H MET 383 far 0 100 0 - 5.1-41.7 HD3 ARG 44 - H MET 383 far 0 96 0 - 5.4-45.4 HB2 CYS 69 - H MET 83 far 0 100 0 - 7.3-12.6 Violated in 13 structures by 0.43 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 77 - H MET 83 far 0 100 0 - 5.1-10.9 HB VAL 77 - H MET 383 far 0 100 0 - 6.4-40.7 HG3 GLU 41 - H MET 383 far 0 99 0 - 9.0-41.7 Violated in 20 structures by 5.34 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 2 out of 22 assignments used, quality = 0.93: QE MET 83 + H MET 83 OK 86 87 100 99 1.8-4.3 1648=54, 3.4/1068=45...(18) QB LEU 84 + H MET 83 OK 50 100 53 95 4.1-5.5 3013/348=48, 2.5/1074=34...(12) HB2 LEU 86 - H MET 83 far 7 98 8 - 3.9-8.5 QD LYS 80 - H MET 83 far 7 93 8 - 4.0-7.7 HG2 ARG 78 - H MET 83 far 5 95 5 - 4.3-11.7 QB ARG 48 - H MET 383 far 2 65 3 - 4.7-32.7 ?HB3 LEU 73 - H MET 83 far 1 28 5 - 4.4-9.0 HB2 ARG 108 - H MET 83 far 0 99 0 - 5.3-22.3 HB2 LEU 86 - H MET 383 far 0 98 0 - 5.4-46.6 HB2 ARG 108 - H MET 383 far 0 99 0 - 6.1-42.1 QE MET 83 - H MET 383 far 0 87 0 - 6.2-18.5 QB LEU 84 - H MET 383 far 0 100 0 - 6.3-31.1 HB2 LEU 45 - H MET 383 far 0 100 0 - 6.4-45.9 HG2 ARG 70 - H MET 83 far 0 97 0 - 6.7-14.9 HG LEU 89 - H MET 83 far 0 73 0 - 6.9-13.4 QB ARG 48 - H MET 83 far 0 65 0 - 7.6-16.0 HG2 ARG 70 - H MET 383 far 0 97 0 - 8.1-42.3 HG3 PRO 109 - H MET 383 far 0 99 0 - 8.8-45.5 HG3 PRO 109 - H MET 83 far 0 99 0 - 8.9-20.0 QD LYS 80 - H MET 383 far 0 93 0 - 8.9-30.1 HG LEU 89 - H MET 383 far 0 73 0 - 9.0-53.5 HG2 ARG 78 - H MET 383 far 0 95 0 - 9.5-40.3 Violated in 14 structures by 0.40 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 73 + H MET 83 OK 93 93 100 100 2.7-5.2 1784/3.0=82, 2.1/1073=73...(16) QD2 LEU 73 - H MET 383 far 2 93 3 - 6.3-19.3 Violated in 4 structures by 0.04 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 1 out of 7 assignments used, quality = 0.84: QD1 LEU 73 + H MET 83 OK 84 99 85 100 4.3-6.9 2.1/1072=81, 2972/3.0=77...(15) ?HB3 LEU 73 - H MET 83 poor 14 39 38 - 4.4-9.0 HB3 ARG 44 - H MET 83 far 4 81 5 - 5.8-17.4 QD1 LEU 73 - H MET 383 far 2 99 3 - 6.6-18.6 HB3 ARG 44 - H MET 383 far 2 81 3 - 5.8-46.5 QD2 LEU 62 - H MET 83 far 0 96 0 - 9.2-14.8 QD2 LEU 62 - H MET 383 far 0 96 0 - 9.9-24.0 Violated in 16 structures by 0.81 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 9 assignments used, quality = 0.89: QD1 LEU 84 + H MET 83 OK 89 99 90 100 1.9-6.1 8316/3.0=81, 3025/348=71...(15) QD1 LEU 87 - H MET 83 poor 20 99 20 - 4.9-9.4 ?HB3 LEU 73 - H MET 83 poor 19 95 25 81 4.4-9.0 1636/1648=22...(9) QD1 LEU 84 - H MET 383 far 7 99 8 - 4.0-19.8 QD1 LEU 87 - H MET 383 far 7 99 8 - 4.2-22.0 QD2 LEU 45 - H MET 383 far 0 100 0 - 6.5-22.2 QD2 LEU 89 - H MET 83 far 0 100 0 - 7.8-12.5 QD2 LEU 89 - H MET 383 far 0 100 0 - 8.6-28.8 QD2 LEU 45 - H MET 83 far 0 100 0 - 9.4-18.6 Violated in 8 structures by 0.31 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.30: ?HB3 LEU 73 + H MET 83 OK 30 100 30 100 4.4-9.0 1895/1073=74...(10) QD1 LEU 93 - H MET 83 far 0 73 0 - 6.5-13.5 QD1 LEU 93 - H MET 383 far 0 73 0 - 7.3-27.1 QD1 LEU 118 - H MET 383 far 0 65 0 - 8.5-23.7 QD1 LEU 118 - H MET 83 far 0 65 0 - 10.0-17.4 Violated in 19 structures by 2.18 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 2 out of 3 assignments used, quality = 0.72: HB2 LEU 73 + H MET 83 OK 63 93 68 100 3.5-9.1 1.8/1075=80, 3.2/1072=64...(12) ?HB3 LEU 73 + H MET 83 OK 24 91 30 87 4.4-9.0 1781/1072=54...(6) HB2 LEU 73 - H MET 383 far 0 93 0 - 9.3-42.1 Violated in 14 structures by 0.91 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.24: HB3 ARG 78 + H MET 83 OK 24 97 30 82 3.2-11.2 2946/1068=35, 4.7/320=34...(5) QG ARG 108 - H MET 83 far 15 97 15 - 3.6-18.5 ?HB3 LEU 73 - H MET 83 far 10 57 18 - 4.4-9.0 QG ARG 108 - H MET 383 far 2 97 3 - 4.0-26.4 HG3 ARG 70 - H MET 83 far 0 97 0 - 7.7-13.9 HB3 ARG 78 - H MET 383 far 0 97 0 - 8.6-41.3 HG3 ARG 70 - H MET 383 far 0 97 0 - 9.1-42.9 QB ALA 63 - H MET 383 far 0 97 0 - 9.8-20.8 Violated in 19 structures by 2.71 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.94: HB2 MET 83 + H LEU 84 OK 94 95 100 100 1.5-3.8 2987=49, 3004/3025=47...(18) HB2 MET 83 - H LEU 384 far 5 95 5 - 3.1-43.8 HB VAL 77 - H LEU 384 far 5 90 5 - 4.7-41.5 HG3 GLU 81 - H LEU 84 far 0 95 0 - 4.9-7.9 HG3 GLU 81 - H LEU 384 far 0 95 0 - 5.5-49.4 HG3 GLU 113 - H LEU 84 far 0 89 0 - 6.2-22.8 HB VAL 77 - H LEU 84 far 0 90 0 - 6.7-11.9 Violated in 4 structures by 0.10 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 2 out of 22 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 97 99 100 98 2.1-3.0 3013=61, 2.5/3025=40...(18) QE MET 83 + H LEU 84 OK 75 97 83 95 1.4-4.7 1647=34, 1636/3025=29...(15) ?HB3 LEU 73 - H LEU 84 poor 5 27 20 - 3.6-10.8 HB2 LEU 86 - H LEU 84 far 2 100 3 - 4.1-7.6 QB LEU 84 - H LEU 384 far 2 99 3 - 4.2-30.8 QE MET 83 - H LEU 384 far 0 97 0 - 4.3-18.3 HB2 ARG 108 - H LEU 84 far 0 100 0 - 5.0-21.5 QD LYS 80 - H LEU 84 far 0 81 0 - 5.4-9.2 HB2 LEU 86 - H LEU 384 far 0 100 0 - 5.7-46.3 HG2 ARG 70 - H LEU 84 far 0 87 0 - 5.7-16.8 HG2 ARG 78 - H LEU 84 far 0 99 0 - 5.9-12.2 HB2 ARG 108 - H LEU 384 far 0 100 0 - 6.2-43.1 QB ARG 48 - H LEU 384 far 0 83 0 - 6.2-32.2 HG2 ARG 70 - H LEU 384 far 0 87 0 - 6.7-43.9 HG3 PRO 109 - H LEU 384 far 0 93 0 - 7.2-45.1 QD LYS 80 - H LEU 384 far 0 81 0 - 7.6-29.6 HG2 ARG 78 - H LEU 384 far 0 99 0 - 7.7-39.4 HG3 PRO 109 - H LEU 84 far 0 93 0 - 7.9-20.0 QB ARG 48 - H LEU 84 far 0 83 0 - 8.6-13.9 HB2 LEU 45 - H LEU 384 far 0 99 0 - 9.1-45.4 HB2 LEU 62 - H LEU 84 far 0 97 0 - 9.2-20.5 Violated in 5 structures by 0.02 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.4-3.8 3025=99, 2.5/3013=62...(21) QD1 LEU 87 + H LEU 84 OK 29 100 30 96 3.2-7.5 3123/2.9=52, 3097=32...(17) ?HB3 LEU 73 - H LEU 84 poor 16 95 28 62 3.6-10.8 2968/1078=15...(9) QD1 LEU 87 - H LEU 384 far 7 100 8 - 4.0-21.7 QD1 LEU 84 - H LEU 384 far 5 100 5 - 3.2-19.5 QD2 LEU 89 - H LEU 84 far 0 100 0 - 6.1-11.1 QD2 LEU 89 - H LEU 384 far 0 100 0 - 8.2-28.5 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.2-13.4 QD2 LEU 45 - H LEU 384 far 0 97 0 - 8.9-21.8 Violated in 1 structures by 0.04 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + H LEU 84 OK 94 99 95 100 2.0-6.9 2997/3025=82...(24) ?HB3 LEU 73 + H LEU 84 OK 24 39 90 69 3.6-10.8 1777/1082=17...(8) QD1 LEU 73 - H LEU 384 far 10 99 10 - 4.2-18.3 HB3 ARG 44 - H LEU 384 far 0 81 0 - 7.3-46.1 QD2 LEU 62 - H LEU 84 far 0 96 0 - 7.8-14.9 HB3 ARG 44 - H LEU 84 far 0 81 0 - 8.1-15.0 Violated in 1 structures by 0.09 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + H LEU 84 OK 96 99 98 100 1.8-6.1 3067/3025=91...(25) QD2 LEU 73 - H LEU 384 far 5 99 5 - 3.9-19.0 Violated in 1 structures by 0.08 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.36: HB2 MET 83 + H GLU 85 OK 36 65 63 89 3.3-5.9 1078/355=36...(8) HB VAL 77 - H GLU 385 far 5 100 5 - 3.5-38.9 HG3 GLU 81 - H GLU 85 far 5 65 8 - 3.9-9.7 HG3 GLU 81 - H GLU 385 far 0 65 0 - 4.9-52.2 HB VAL 77 - H GLU 85 far 0 100 0 - 5.1-13.6 HB2 MET 83 - H GLU 385 far 0 65 0 - 5.5-46.2 Violated in 20 structures by 1.56 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 - H GLU 85 far 7 95 8 - 3.8-10.8 HB2 LEU 87 - H GLU 385 far 5 98 5 - 2.0-47.4 HB2 LEU 87 - H GLU 85 far 5 98 5 - 4.2-7.8 HB VAL 88 - H GLU 385 far 0 95 0 - 6.4-52.3 Violated in 19 structures by 1.99 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 11 assignments used, quality = 0.67: HG2 GLU 85 + H GLU 85 OK 67 78 100 86 1.6-4.4 1.8/3037=40, 326/2.9=38...(5) HG2 GLU 81 - H GLU 85 far 5 100 5 - 3.7-10.2 HG2 GLU 81 - H GLU 385 far 5 100 5 - 3.7-51.6 QG GLN 105 - H GLU 85 far 0 96 0 - 4.8-18.6 QG GLN 107 - H GLU 85 far 0 68 0 - 5.6-15.5 QG GLN 107 - H GLU 385 far 0 68 0 - 6.0-32.2 HG2 GLU 85 - H GLU 385 far 0 78 0 - 6.9-53.4 HG2 GLU 76 - H GLU 85 far 0 71 0 - 7.2-15.1 HG2 GLU 76 - H GLU 385 far 0 71 0 - 7.2-41.7 HG2 GLU 114 - H GLU 85 far 0 78 0 - 8.0-21.7 HG2 GLU 114 - H GLU 385 far 0 78 0 - 9.6-43.9 Violated in 13 structures by 0.30 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 16 assignments used, quality = 0.00: QB GLN 82 - H GLU 85 poor 20 100 30 67 3.7-6.1 2.5/385=52, 4.0/356=26...(4) HB2 GLU 81 - H GLU 85 poor 19 97 20 - 3.0-10.4 QG PRO 75 - H GLU 85 far 7 90 8 - 3.9-14.4 HB2 GLU 81 - H GLU 385 far 0 97 0 - 4.9-53.2 HG LEU 93 - H GLU 85 far 0 99 0 - 5.5-12.9 QB GLN 82 - H GLU 385 far 0 100 0 - 5.5-31.9 QB ARG 70 - H GLU 385 far 0 73 0 - 6.5-27.1 QB GLU 76 - H GLU 85 far 0 96 0 - 6.7-12.8 QG PRO 75 - H GLU 385 far 0 90 0 - 6.8-30.0 QB ARG 70 - H GLU 85 far 0 73 0 - 6.9-14.8 HB2 GLU 113 - H GLU 85 far 0 93 0 - 7.0-21.4 HB2 PRO 109 - H GLU 385 far 0 96 0 - 7.9-46.7 QB GLU 76 - H GLU 385 far 0 96 0 - 8.1-27.8 HB2 PRO 109 - H GLU 85 far 0 96 0 - 8.5-20.4 HG LEU 93 - H GLU 385 far 0 99 0 - 8.8-54.1 HB2 ARG 103 - H GLU 385 far 0 99 0 - 9.7-55.0 Violated in 20 structures by 0.96 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 24 assignments used, quality = 0.91: QB LEU 84 + H GLU 85 OK 91 93 100 98 1.8-3.6 3012=58, 3.4/355=42...(14) QE MET 83 - H GLU 85 poor 20 100 20 - 3.8-6.7 HB2 LEU 86 - H GLU 85 far 17 100 18 - 4.0-6.4 QB LEU 84 - H GLU 385 far 5 93 5 - 4.3-32.9 QE MET 83 - H GLU 385 far 2 100 3 - 4.4-20.3 HB3 ARG 74 - H GLU 85 far 0 63 0 - 5.3-17.0 HB2 ARG 108 - H GLU 85 far 0 99 0 - 5.3-20.3 HG2 ARG 78 - H GLU 85 far 0 100 0 - 5.6-15.2 QD LYS 80 - H GLU 85 far 0 63 0 - 5.7-10.9 HG3 PRO 109 - H GLU 385 far 0 81 0 - 5.8-47.4 HB2 LEU 86 - H GLU 385 far 0 100 0 - 6.1-48.7 HG3 PRO 109 - H GLU 85 far 0 81 0 - 6.2-18.3 QB ARG 48 - H GLU 385 far 0 95 0 - 6.7-34.5 HB2 ARG 108 - H GLU 385 far 0 99 0 - 7.3-43.5 HG3 ARG 103 - H GLU 385 far 0 68 0 - 7.3-57.5 QB ARG 48 - H GLU 85 far 0 95 0 - 7.4-13.9 HG2 ARG 70 - H GLU 385 far 0 71 0 - 7.6-41.5 HG2 ARG 78 - H GLU 385 far 0 100 0 - 7.6-40.1 HB3 ARG 74 - H GLU 385 far 0 63 0 - 7.9-40.1 HB2 LEU 62 - H GLU 85 far 0 89 0 - 8.0-20.8 HG2 ARG 70 - H GLU 85 far 0 71 0 - 8.9-18.5 QD LYS 80 - H GLU 385 far 0 63 0 - 9.3-31.2 Violated in 4 structures by 0.04 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 2 out of 10 assignments used, quality = 0.99: HB3 LEU 86 + H GLU 85 OK 94 96 100 98 4.1-6.4 4.0/358=81, 3.2/1090=78...(4) HB3 LEU 89 + H GLU 85 OK 76 99 85 91 3.2-7.6 2999/1087=64...(7) ?HB3 LEU 73 - H GLU 85 poor 19 85 23 - 4.3-12.5 HB3 LEU 89 - H GLU 385 far 5 99 5 - 5.5-53.9 HB3 LEU 86 - H GLU 385 far 2 96 3 - 6.0-49.3 HB3 LEU 62 - H GLU 85 far 2 96 3 - 6.5-19.3 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.7-16.3 HB3 LEU 62 - H GLU 385 far 0 96 0 - 9.1-48.9 HB3 LEU 65 - H GLU 385 far 0 76 0 - 9.1-49.2 Violated in 2 structures by 0.02 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.80: QG2 VAL 88 + H GLU 85 OK 80 100 88 91 3.2-7.6 3151/2.9=81, 1107/357=34...(4) ?HB3 LEU 73 - H GLU 85 far 17 99 18 - 4.3-12.5 QG2 VAL 88 - H GLU 385 far 5 100 5 - 3.6-25.1 QG1 VAL 119 - H GLU 385 far 0 83 0 - 7.7-28.7 QG1 VAL 119 - H GLU 85 far 0 83 0 - 8.6-14.5 Violated in 8 structures by 0.42 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 1 out of 16 assignments used, quality = 0.69: QD2 LEU 86 + H GLU 85 OK 69 100 75 92 2.8-6.2 3077/360=69, 1105/357=34...(7) QG1 VAL 88 - H GLU 85 far 16 90 18 - 5.0-8.8 QG2 VAL 77 - H GLU 85 far 15 100 15 - 4.4-12.8 ?HB3 LEU 73 - H GLU 85 far 12 100 13 - 4.3-12.5 QG2 VAL 77 - H GLU 385 far 5 100 5 - 4.8-16.2 QG1 VAL 77 - H GLU 385 far 5 96 5 - 2.3-17.5 QQG VAL 104 - H GLU 385 far 4 85 5 - 4.3-12.8 QG1 VAL 77 - H GLU 85 far 2 96 3 - 5.4-13.1 QG1 VAL 88 - H GLU 385 far 2 90 3 - 5.4-25.4 QD2 LEU 118 - H GLU 385 far 2 73 3 - 4.9-26.2 QQG VAL 104 - H GLU 85 lone 0 85 33 1 4.4-10.7 QD2 LEU 86 - H GLU 385 far 0 100 0 - 6.3-23.3 QD2 LEU 118 - H GLU 85 far 0 73 0 - 8.0-13.4 QG2 ILE 100 - H GLU 85 far 0 98 0 - 8.8-15.5 QD1 LEU 122 - H GLU 385 far 0 78 0 - 9.6-32.9 Violated in 11 structures by 0.67 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 1.9-4.4 3024=87, 2.5/1087=81...(14) QD1 LEU 87 + H GLU 85 OK 27 100 28 96 3.3-7.3 3123/3.5=59...(9) QD2 LEU 89 - H GLU 85 far 15 100 15 - 4.4-9.0 QD1 LEU 87 - H GLU 385 far 7 100 8 - 3.4-24.0 QD1 LEU 84 - H GLU 385 far 5 100 5 - 4.9-21.5 ?HB3 LEU 73 - H GLU 85 far 5 95 5 - 4.3-12.5 QD2 LEU 89 - H GLU 385 far 0 100 0 - 6.2-30.9 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.8-12.4 QD1 LEU 65 - H GLU 385 far 0 95 0 - 8.7-25.5 Violated in 10 structures by 0.10 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.76: HB2 LEU 87 + H LEU 86 OK 76 100 78 99 3.8-5.6 1110/359=49, 3.2/1097=42...(13) HB2 LEU 87 - H LEU 386 far 7 100 8 - 4.5-47.3 HB VAL 88 - H LEU 86 far 7 99 8 - 4.9-9.6 HB VAL 88 - H LEU 386 far 0 99 0 - 8.2-52.1 Violated in 20 structures by 0.88 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.62: HB2 MET 83 + H LEU 86 OK 62 95 68 97 3.6-6.6 3.0/382=52, 1083/360=48...(9) HB2 MET 83 - H LEU 386 far 7 95 8 - 4.1-46.0 HG3 GLU 81 - H LEU 86 far 0 95 0 - 5.9-11.5 HB VAL 77 - H LEU 386 far 0 90 0 - 6.3-38.1 HB VAL 77 - H LEU 86 far 0 90 0 - 7.3-15.4 HG3 GLU 81 - H LEU 386 far 0 95 0 - 7.3-51.6 HG3 GLU 113 - H LEU 86 far 0 89 0 - 8.4-19.6 HG3 GLU 41 - H LEU 86 far 0 95 0 - 8.9-21.1 Violated in 20 structures by 1.41 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 14 assignments used, quality = 0.00: QB GLN 82 - H LEU 86 far 9 89 10 - 3.8-6.7 QG PRO 75 - H LEU 86 far 7 100 8 - 4.3-13.1 QB GLN 82 - H LEU 386 far 0 89 0 - 5.7-31.4 HG LEU 93 - H LEU 86 far 0 92 0 - 5.9-11.7 HB VAL 104 - H LEU 386 far 0 90 0 - 7.3-52.1 QB ARG 70 - H LEU 86 far 0 100 0 - 7.5-12.9 HB VAL 104 - H LEU 86 far 0 90 0 - 8.0-12.7 HG LEU 93 - H LEU 386 far 0 92 0 - 8.1-53.5 QB GLU 76 - H LEU 86 far 0 98 0 - 8.5-14.9 QB ARG 70 - H LEU 386 far 0 100 0 - 8.7-26.6 HB2 PRO 109 - H LEU 86 far 0 98 0 - 8.7-18.1 QG PRO 75 - H LEU 386 far 0 100 0 - 8.7-29.7 QB GLU 76 - H LEU 386 far 0 98 0 - 9.2-26.1 HB2 ARG 103 - H LEU 386 far 0 93 0 - 9.7-54.6 Violated in 20 structures by 1.54 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 3 out of 20 assignments used, quality = 0.97: HB2 LEU 86 + H LEU 86 OK 83 87 100 95 2.2-3.7 4.0=40, 3.0/3075=37...(16) HG LEU 86 + H LEU 86 OK 69 76 93 98 1.9-4.5 2.1/3077=44, 3075=43...(18) QB LEU 84 + H LEU 86 OK 45 65 75 91 3.9-5.4 1087/360=31, 2.5/383=28...(13) QE MET 83 - H LEU 86 far 17 98 18 - 3.8-6.5 HG LEU 87 - H LEU 86 far 9 68 13 - 3.7-6.8 HG LEU 87 - H LEU 386 far 3 68 5 - 4.0-46.6 QE MET 83 - H LEU 386 far 2 98 3 - 2.2-20.1 QB LEU 84 - H LEU 386 far 0 65 0 - 4.6-32.7 HB3 ARG 74 - H LEU 86 far 0 92 0 - 4.7-15.1 HB2 LEU 86 - H LEU 386 far 0 87 0 - 5.0-48.6 QB ARG 48 - H LEU 386 far 0 100 0 - 5.5-34.4 HG LEU 86 - H LEU 386 far 0 76 0 - 5.6-47.7 HB2 ARG 108 - H LEU 86 far 0 85 0 - 5.8-17.7 QB ARG 48 - H LEU 86 far 0 100 0 - 6.4-12.7 HG2 ARG 78 - H LEU 86 far 0 93 0 - 6.5-15.7 HG2 ARG 78 - H LEU 386 far 0 93 0 - 8.1-40.0 HB2 ARG 108 - H LEU 386 far 0 85 0 - 9.5-43.0 HB3 ARG 74 - H LEU 386 far 0 92 0 - 9.6-39.7 HB3 GLU 41 - H LEU 86 far 0 95 0 - 9.7-18.9 HB3 GLU 41 - H LEU 386 far 0 95 0 - 9.8-45.9 Violated in 6 structures by 0.05 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 2 out of 9 assignments used, quality = 0.99: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-3.7 4.0=78, 1.8/3073=64...(16) HB3 LEU 89 + H LEU 86 OK 70 99 83 86 3.1-6.5 1886/3.0=41...(7) ?HB3 LEU 73 - H LEU 86 far 6 85 8 - 3.8-10.5 HB3 LEU 86 - H LEU 386 far 0 96 0 - 5.9-49.2 HB3 LEU 89 - H LEU 386 far 0 99 0 - 5.9-53.4 HB3 LEU 65 - H LEU 86 far 0 76 0 - 8.6-13.8 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.0-16.6 HB3 LEU 62 - H LEU 386 far 0 96 0 - 9.1-48.6 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 6 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 1.9-5.9 3.2/1092=75, 1106/359=73...(13) ?HB3 LEU 73 - H LEU 86 far 17 100 18 - 3.8-10.5 QD2 LEU 87 - H LEU 386 far 12 99 13 - 4.0-22.1 HG LEU 65 - H LEU 86 far 0 92 0 - 8.9-14.5 QG2 VAL 119 - H LEU 386 far 0 98 0 - 9.7-28.9 Violated in 6 structures by 0.23 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 17 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.7-4.2 3077=100, 2.1/3075=70...(16) ?HB3 LEU 73 - H LEU 86 far 7 100 8 - 3.8-10.5 QG1 VAL 77 - H LEU 386 far 5 96 5 - 4.6-16.9 QQG VAL 104 - H LEU 386 far 4 85 5 - 4.7-12.6 QG2 VAL 77 - H LEU 86 far 0 100 0 - 5.2-12.8 QD2 LEU 86 - H LEU 386 far 0 100 0 - 5.5-22.9 QQG VAL 104 - H LEU 86 far 0 85 0 - 5.9-9.1 QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.9-8.0 QD2 LEU 118 - H LEU 386 far 0 73 0 - 6.2-25.9 QG1 VAL 88 - H LEU 386 far 0 90 0 - 6.4-25.2 QG1 VAL 77 - H LEU 86 far 0 96 0 - 6.8-14.0 QG2 VAL 77 - H LEU 386 far 0 100 0 - 7.0-15.8 QD2 LEU 118 - H LEU 86 far 0 73 0 - 8.6-13.6 QG2 ILE 100 - H LEU 86 far 0 98 0 - 9.4-14.0 QD1 LEU 122 - H LEU 386 far 0 78 0 - 9.6-32.5 QD1 ILE 100 - H LEU 86 far 0 97 0 - 9.8-16.8 Violated in 8 structures by 0.09 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 1.6-4.4 2.1/3075=73, 2.1/3077=72...(15) ?HB3 LEU 73 - H LEU 86 far 7 91 8 - 3.8-10.5 QD1 LEU 86 - H LEU 386 far 5 97 5 - 3.3-21.8 Violated in 13 structures by 0.28 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 8 assignments used, quality = 0.92: QD1 LEU 73 + H LEU 86 OK 92 99 93 100 2.8-7.0 2.1/1101=95, 1927/359=67...(16) QD1 LEU 73 - H LEU 386 far 15 99 15 - 3.5-20.2 HB3 ARG 44 - H LEU 86 poor 10 99 25 40 5.3-14.2 8223/1097=14...(6) ?HB3 LEU 73 - H LEU 86 poor 9 40 23 - 3.8-10.5 QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.0-12.7 HB3 ARG 44 - H LEU 386 far 0 99 0 - 7.3-48.5 QD2 LEU 62 - H LEU 386 far 0 100 0 - 8.7-25.4 Violated in 8 structures by 0.23 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + H LEU 86 OK 90 100 90 100 1.7-6.1 3068/1099=66...(17) QD2 LEU 73 - H LEU 386 far 10 100 10 - 3.7-20.9 Violated in 6 structures by 0.27 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + H LEU 87 OK 95 100 95 100 1.4-6.9 1788=82, 3134/1106=70...(17) QD2 LEU 73 - H LEU 387 far 10 100 10 - 2.4-20.6 Violated in 3 structures by 0.20 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + H LEU 87 OK 95 100 95 100 1.6-7.2 1927=89, 2.1/1102=83...(17) HB3 ARG 44 - H LEU 87 poor 14 93 43 35 3.5-12.1 8223/1106=15, 3130/4.1=8...(5) ?HB3 LEU 73 - H LEU 87 poor 9 39 23 - 4.7-11.7 QD1 LEU 73 - H LEU 387 far 5 100 5 - 2.3-19.7 QD2 LEU 62 - H LEU 87 far 2 100 3 - 6.1-12.5 HB3 ARG 44 - H LEU 387 far 0 93 0 - 7.6-48.2 QD2 LEU 62 - H LEU 387 far 0 100 0 - 9.0-24.9 Violated in 2 structures by 0.16 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.5-4.4 3096=75, 2.1/3091=62...(18) QD1 LEU 84 + H LEU 87 OK 58 99 60 97 4.3-6.9 2.5/3011=42...(11) QD1 LEU 87 - H LEU 387 far 5 99 5 - 3.6-23.0 QD1 LEU 84 - H LEU 387 far 2 99 3 - 4.8-21.0 ?HB3 LEU 73 - H LEU 87 far 2 95 3 - 4.7-11.7 QD2 LEU 89 - H LEU 87 far 0 100 0 - 5.4-7.2 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.8-10.3 QD1 LEU 65 - H LEU 387 far 0 83 0 - 6.8-24.4 QD2 LEU 89 - H LEU 387 far 0 100 0 - 6.9-29.9 QD2 LEU 45 - H LEU 87 far 0 100 0 - 7.3-14.7 Violated in 8 structures by 0.15 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 2 out of 13 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.7-4.8 3049/3096=72, 827/3.6=70...(12) QG1 VAL 88 + H LEU 87 OK 41 76 55 99 5.0-6.1 2.1/1107=68, 3.2/376=59...(10) ?HB3 LEU 73 - H LEU 87 far 10 100 10 - 4.7-11.7 QD2 LEU 86 - H LEU 387 far 7 99 8 - 4.0-22.5 QG1 VAL 77 - H LEU 387 far 4 85 5 - 5.1-17.3 QQG VAL 104 - H LEU 87 far 0 96 0 - 6.1-9.1 QQG VAL 104 - H LEU 387 far 0 96 0 - 6.4-12.2 QG2 VAL 77 - H LEU 87 far 0 100 0 - 7.3-13.8 QG2 VAL 77 - H LEU 387 far 0 100 0 - 7.7-15.7 QG1 VAL 88 - H LEU 387 far 0 76 0 - 8.1-24.7 QG1 VAL 77 - H LEU 87 far 0 85 0 - 8.8-14.6 QG2 ILE 100 - H LEU 87 far 0 90 0 - 9.8-14.2 Violated in 7 structures by 0.10 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.3-3.9 3091=97, 847/2.9=66...(16) ?HB3 LEU 73 - H LEU 87 far 7 100 8 - 4.7-11.7 QD2 LEU 87 - H LEU 387 far 2 100 3 - 5.1-21.5 HG LEU 65 - H LEU 87 far 0 78 0 - 7.0-12.0 HG LEU 65 - H LEU 387 far 0 78 0 - 8.4-50.2 QG2 VAL 119 - H LEU 387 far 0 90 0 - 9.9-28.5 Violated in 5 structures by 0.06 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.85: QG2 VAL 88 + H LEU 87 OK 85 87 100 98 2.8-4.7 3.2/376=64, 3161/364=61...(11) ?HB3 LEU 73 - H LEU 87 far 12 99 13 - 4.7-11.7 QG2 VAL 88 - H LEU 387 far 0 87 0 - 6.8-24.6 QG1 VAL 119 - H LEU 387 far 0 100 0 - 8.0-27.8 Violated in 5 structures by 0.04 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 2 out of 8 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 99 100 100 100 2.3-4.3 3083=75, 1.8/3084=73...(10) HB3 LEU 89 + H LEU 87 OK 90 100 98 92 4.0-5.5 1886/3.6=46...(7) HB3 LEU 86 - H LEU 387 far 15 100 15 - 4.8-48.6 ?HB3 LEU 73 - H LEU 87 far 8 85 10 - 4.7-11.7 HB3 LEU 89 - H LEU 387 far 0 100 0 - 6.4-52.8 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.5-14.2 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.8-16.7 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 4 out of 20 assignments used, quality = 0.97: HB2 LEU 86 + H LEU 87 OK 75 87 95 90 2.3-4.6 3084=35, 1.8/3083=33...(11) HG LEU 87 + H LEU 87 OK 65 68 98 97 2.1-4.4 2.1/3091=48, 2.1/3096=45...(14) HG LEU 86 + H LEU 87 OK 48 76 68 94 2.1-5.7 3.0/3084=32, 3075/359=29...(14) QB LEU 84 + H LEU 87 OK 30 65 53 87 3.8-5.5 2.5/3017=27, 1087/357=23...(13) QE MET 83 - H LEU 87 far 12 98 13 - 3.9-7.8 QB LEU 84 - H LEU 387 far 3 65 5 - 3.8-32.4 QE MET 83 - H LEU 387 far 2 98 3 - 4.0-19.8 HG LEU 86 - H LEU 387 far 2 76 3 - 3.9-47.4 HB2 LEU 86 - H LEU 387 far 0 87 0 - 4.7-48.3 HG LEU 87 - H LEU 387 far 0 68 0 - 5.3-46.2 HB3 ARG 74 - H LEU 87 far 0 92 0 - 5.9-15.6 QB ARG 48 - H LEU 87 far 0 100 0 - 6.0-10.5 QB ARG 48 - H LEU 387 far 0 100 0 - 7.3-33.9 HB2 ARG 108 - H LEU 87 far 0 85 0 - 8.4-17.2 HB2 LEU 45 - H LEU 87 far 0 65 0 - 8.8-16.6 HB3 ARG 74 - H LEU 387 far 0 92 0 - 9.0-39.6 HG2 ARG 78 - H LEU 87 far 0 93 0 - 9.4-16.6 HB3 GLU 41 - H LEU 87 far 0 95 0 - 9.5-17.0 HG2 ARG 78 - H LEU 387 far 0 93 0 - 9.8-39.7 HB3 GLU 41 - H LEU 387 far 0 95 0 - 10.0-45.6 Violated in 3 structures by 0.06 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.0-3.5 4.1=56, 3.0/3100=45...(19) HB VAL 88 - H LEU 87 poor 18 100 20 92 4.3-6.6 2.1/1107=45, 3.0/376=43...(10) HB2 LEU 87 - H LEU 387 far 2 100 3 - 4.8-46.7 QB GLN 107 - H LEU 87 far 0 73 0 - 6.4-15.7 QB GLN 107 - H LEU 387 far 0 73 0 - 9.6-30.4 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 4 assignments used, quality = 0.99: QB ALA 95 + H ALA 95 OK 99 100 100 99 2.2-2.7 3.0=92, 3.7/445=32...(14) QB ALA 95 - H ALA 395 far 0 100 0 - 6.3-36.9 QG ARG 48 - H ALA 95 far 0 100 0 - 7.1-10.2 QG ARG 66 - H ALA 95 far 0 78 0 - 8.0-13.3 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 3.3-5.8 2.1/1113=80...(15) QD2 LEU 96 - H ALA 395 far 5 99 5 - 3.2-37.9 Violated in 16 structures by 0.49 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.76: QD1 LEU 96 + H ALA 95 OK 76 81 95 100 4.1-6.6 2.1/1112=70, 4.7/445=60...(17) QD1 LEU 96 - H ALA 395 far 8 81 10 - 5.1-35.4 Violated in 12 structures by 0.45 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 3 assignments used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 1.9-4.9 1713/1111=89...(8) QB TYR 52 - H ALA 395 far 0 100 0 - 6.8-44.8 HD3 ARG 78 - H ALA 395 far 0 99 0 - 7.4-49.4 Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.80: HB3 CYS 69 + H VAL 88 OK 60 99 93 65 2.6-12.6 2557/1121=39...(6) HG2 PRO 112 + H VAL 88 OK 50 78 65 98 3.9-17.4 3149/1121=52...(19) HG2 PRO 112 - H VAL 388 far 8 78 10 - 4.8-46.9 HB3 CYS 69 - H VAL 388 far 5 99 5 - 3.4-44.8 Violated in 5 structures by 0.14 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + H VAL 88 OK 97 100 100 97 1.5-3.9 1.8/1119=49, 3107=37...(15) HB VAL 88 + H VAL 88 OK 95 99 100 96 2.3-3.6 2.1/1121=59, 4.0=48...(11) HB2 LEU 87 - H VAL 388 far 0 100 0 - 7.6-47.4 Violated in 3 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 2 out of 15 assignments used, quality = 0.97: HG LEU 87 + H VAL 88 OK 95 96 100 100 1.1-5.0 3.0/1119=56, 2.1/3093=54...(14) HG LEU 86 + H VAL 88 OK 28 98 35 83 4.1-8.4 3075/362=41, 3076/369=40...(9) HG3 PRO 112 - H VAL 88 poor 18 71 25 - 3.9-18.9 HG LEU 84 - H VAL 88 far 8 78 10 - 3.4-9.8 HG3 PRO 112 - H VAL 388 far 4 71 5 - 3.8-47.0 HG LEU 86 - H VAL 388 far 2 98 3 - 5.2-47.9 QE MET 83 - H VAL 88 far 0 76 0 - 5.3-9.9 QE MET 83 - H VAL 388 far 0 76 0 - 5.7-20.4 QB ARG 48 - H VAL 88 far 0 93 0 - 6.8-10.1 HG LEU 84 - H VAL 388 far 0 78 0 - 7.2-47.4 HG LEU 87 - H VAL 388 far 0 96 0 - 7.5-46.7 HB3 ARG 74 - H VAL 388 far 0 100 0 - 7.9-40.4 QB ARG 48 - H VAL 388 far 0 93 0 - 9.0-34.4 HB3 ARG 74 - H VAL 88 far 0 100 0 - 9.0-17.5 HG2 ARG 78 - H VAL 88 far 0 63 0 - 10.0-17.5 Violated in 9 structures by 0.27 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 10 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 1.4-4.0 1.8/3107=61, 4.7=55...(9) HG LEU 89 - H VAL 88 far 11 89 13 - 3.8-7.5 ?HB3 LEU 73 - H VAL 388 far 2 33 5 - 4.3-43.2 HB3 LEU 87 - H VAL 388 far 0 71 0 - 7.3-47.1 HB2 ARG 78 - H VAL 88 far 0 96 0 - 7.7-17.5 HB3 ARG 108 - H VAL 88 far 0 100 0 - 8.1-18.7 HG LEU 89 - H VAL 388 far 0 89 0 - 8.5-55.6 QD LYS 80 - H VAL 88 far 0 65 0 - 9.3-14.2 HG3 ARG 103 - H VAL 388 far 0 60 0 - 9.5-57.0 Violated in 1 structures by 0.01 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 3 out of 10 assignments used, quality = 0.98: HB3 LEU 89 + H VAL 88 OK 93 99 98 96 4.0-5.2 1131/401=71, 1146/405=50...(8) HB3 LEU 65 + H VAL 88 OK 56 97 68 86 4.2-16.0 2364/4.1=57, ~3140=30...(10) HB3 LEU 86 + H VAL 88 OK 32 100 38 85 5.0-7.1 3083/369=59, 4.0/362=55...(4) HB3 LEU 86 - H VAL 388 far 7 100 8 - 5.7-49.3 ?HB3 LEU 73 - H VAL 388 far 4 84 5 - 4.3-43.2 ?HB3 LEU 73 - H VAL 88 far 2 84 3 - 5.8-14.0 HB3 LEU 62 - H VAL 88 far 0 71 0 - 6.6-18.1 HB3 LEU 89 - H VAL 388 far 0 99 0 - 7.7-53.5 HB3 LEU 65 - H VAL 388 far 0 97 0 - 7.8-48.5 HB3 LEU 62 - H VAL 388 far 0 71 0 - 9.5-48.6 Violated in 5 structures by 0.03 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.3-2.2 3161=89, 676/2.9=54...(19) ?HB3 LEU 73 - H VAL 388 far 5 99 5 - 4.3-43.2 QG1 VAL 119 - H VAL 388 far 0 95 0 - 7.6-28.4 QG1 VAL 119 - H VAL 88 far 0 95 0 - 8.7-12.5 QG2 VAL 88 - H VAL 388 far 0 100 0 - 9.2-25.0 Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 1 out of 17 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 2.5-3.8 2768=96, 2.1/1121=79...(22) QD2 LEU 86 - H VAL 88 poor 16 81 20 - 3.3-6.8 QD1 LEU 93 - H VAL 88 poor 9 73 28 46 3.6-8.2 3032/3045=40, 3135/4.0=3...(4) QD2 LEU 86 - H VAL 388 far 6 81 8 - 4.1-23.1 ?HB3 LEU 73 - H VAL 388 far 5 100 5 - 4.3-43.2 QG1 VAL 77 - H VAL 388 far 0 99 0 - 5.6-18.2 QD1 LEU 118 - H VAL 388 far 0 81 0 - 7.1-25.1 QD2 LEU 118 - H VAL 388 far 0 100 0 - 7.3-26.1 QD1 LEU 93 - H VAL 388 far 0 73 0 - 8.0-28.7 QG2 ILE 100 - H VAL 88 far 0 97 0 - 8.1-13.1 QG2 VAL 77 - H VAL 388 far 0 71 0 - 8.2-16.4 HB3 LEU 96 - H VAL 88 far 0 98 0 - 8.5-15.0 QD1 LEU 118 - H VAL 88 far 0 81 0 - 8.6-12.7 QG2 VAL 77 - H VAL 88 far 0 71 0 - 8.7-14.0 QD2 LEU 118 - H VAL 88 far 0 100 0 - 8.8-13.1 QG1 VAL 77 - H VAL 88 far 0 99 0 - 9.1-15.0 Violated in 5 structures by 0.01 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.3-4.3 3098=61, 2.1/3093=58...(22) QD1 LEU 84 + H VAL 88 OK 79 100 83 96 4.2-7.9 2.5/3015=37, 8320/4.6=35...(13) QD1 LEU 65 + H VAL 88 OK 34 95 43 85 3.7-11.6 8282/2768=48, ~3140=28...(14) QD2 LEU 89 - H VAL 88 poor 15 100 23 65 4.2-6.4 3198/401=50...(4) ?HB3 LEU 73 - H VAL 388 far 5 95 5 - 4.3-43.2 QD1 LEU 65 - H VAL 388 far 2 95 3 - 4.8-24.9 QD1 LEU 87 - H VAL 388 far 0 100 0 - 5.6-23.6 QD1 LEU 84 - H VAL 388 far 0 100 0 - 5.8-21.4 QD2 LEU 89 - H VAL 388 far 0 100 0 - 7.6-30.5 QD2 LEU 45 - H VAL 88 far 0 97 0 - 8.3-14.3 Violated in 1 structures by 0.01 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + H VAL 88 OK 95 100 95 100 2.6-9.0 3115/3098=75...(20) QD2 LEU 62 + H VAL 88 OK 66 100 68 98 4.4-13.5 2262/2768=72...(16) HB3 ARG 44 - H VAL 88 poor 10 93 30 37 5.2-12.2 8223/3093=14...(5) ?HB3 LEU 73 - H VAL 88 poor 9 39 23 - 5.8-14.0 QD1 LEU 73 - H VAL 388 far 5 100 5 - 2.1-20.2 ?HB3 LEU 73 - H VAL 388 far 2 39 5 - 4.3-43.2 QD2 LEU 62 - H VAL 388 far 0 100 0 - 7.3-25.4 HB3 ARG 44 - H VAL 388 far 0 93 0 - 8.9-48.6 Violated in 2 structures by 0.19 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: HB3 CYS 69 - H LEU 89 far 12 100 13 - 5.2-14.0 HG2 PRO 112 - H LEU 89 far 11 60 18 - 2.9-18.0 HG2 PRO 112 - H LEU 389 far 6 60 10 - 4.7-49.1 HB3 CYS 69 - H LEU 389 far 0 100 0 - 6.0-47.0 HG2 PRO 112 - H GLN 101 far 0 46 0 - 9.0-19.1 HG2 GLN 59 - H LEU 89 far 0 100 0 - 10.0-23.1 Violated in 19 structures by 1.55 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 3 out of 10 assignments used, quality = 0.92: HB VAL 88 + H LEU 89 OK 83 100 100 83 1.6-3.9 4.4=41, 3160/401=34...(7) QG GLU 99 + H GLN 101 OK 43 75 68 84 3.5-6.3 1613/1677=27...(8) HB2 LEU 87 + H LEU 89 OK 24 100 30 80 3.8-6.3 3.2/1132=41, 3107/401=30...(7) HG2 GLU 41 - H GLN 401 far 4 85 5 - 3.7-50.7 QB GLN 107 - H LEU 89 far 4 73 5 - 4.7-15.1 QG GLU 99 - H GLN 401 far 0 75 0 - 5.0-51.3 HB VAL 88 - H GLN 101 far 0 88 0 - 7.0-15.2 QB GLN 107 - H GLN 101 far 0 58 0 - 8.3-12.8 HB2 LEU 87 - H LEU 389 far 0 100 0 - 8.3-49.7 QB GLN 107 - H GLN 401 far 0 58 0 - 9.9-38.7 Violated in 4 structures by 0.04 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 12 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.1-2.7 4.0=70, 3184/3198=47...(13) HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.1-8.2 HB3 LEU 62 - H LEU 89 far 0 71 0 - 5.3-18.4 HB3 LEU 65 - H LEU 89 far 0 97 0 - 5.6-15.8 HB3 LEU 89 - H LEU 389 far 0 99 0 - 6.7-56.0 HB3 LEU 65 - H LEU 389 far 0 97 0 - 6.9-51.0 HB3 LEU 62 - H LEU 389 far 0 71 0 - 7.3-50.9 HB3 LEU 86 - H LEU 389 far 0 100 0 - 7.5-51.7 HB3 LEU 89 - H GLN 101 far 0 86 0 - 7.9-12.3 HB3 LEU 62 - H GLN 101 far 0 56 0 - 9.0-14.9 Violated in 1 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 1 out of 13 assignments used, quality = 0.25: QD1 LEU 87 + H LEU 89 OK 25 63 63 63 2.7-6.4 4.9/366=26, 3098/401=23...(7) QD1 LEU 65 - H LEU 89 poor 19 93 20 - 4.0-11.9 QD1 LEU 84 - H LEU 89 far 5 63 8 - 4.7-9.1 QD1 LEU 65 - H LEU 389 far 2 93 3 - 4.0-27.0 HG LEU 73 - H LEU 389 far 2 73 3 - 5.0-48.1 HG LEU 73 - H LEU 89 far 0 73 0 - 5.7-13.5 QD1 LEU 87 - H LEU 389 far 0 63 0 - 7.0-25.6 QD1 LEU 84 - H LEU 389 far 0 63 0 - 7.7-23.3 QD1 LEU 65 - H GLN 101 far 0 77 0 - 8.6-11.3 QD1 LEU 87 - H GLN 101 far 0 49 0 - 9.5-15.5 QD1 LEU 84 - H GLN 101 far 0 49 0 - 9.5-18.5 Violated in 15 structures by 1.03 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 2 out of 10 assignments used, quality = 0.89: QD1 LEU 73 + H LEU 89 OK 75 100 78 97 4.1-11.0 3115/1132=56...(11) QD2 LEU 62 + H LEU 89 OK 57 100 58 99 2.7-13.6 3177/3.0=74, 2262/4.2=68...(11) HB3 ARG 44 - H LEU 89 far 14 93 15 - 6.0-14.1 QD1 LEU 73 - H LEU 389 far 5 100 5 - 4.6-22.3 QD2 LEU 62 - H LEU 389 far 5 100 5 - 5.2-27.3 QD2 LEU 62 - H GLN 101 far 0 86 0 - 6.9-10.6 QD2 LEU 62 - H GLN 401 far 0 86 0 - 9.0-32.3 HB3 ARG 44 - H LEU 389 far 0 93 0 - 9.3-50.8 Violated in 13 structures by 0.52 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 16 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.1-3.6 1.8/1135=53, 3535=46...(18) HG3 GLN 101 + H GLN 101 OK 69 97 73 99 1.8-4.7 1.8/4109=44, 4105=38...(24) HB3 PRO 97 - H GLN 101 far 9 60 15 - 3.4-6.3 HB2 GLN 101 - H GLN 401 far 5 99 5 - 3.9-64.9 HG3 GLN 101 - H GLN 401 far 5 97 5 - 2.9-66.7 QB GLU 99 - H GLN 101 far 4 87 5 - 4.1-5.8 HB3 PRO 97 - H GLN 401 far 3 60 5 - 3.9-70.7 HB2 GLU 41 - H GLN 401 far 0 96 0 - 4.9-52.8 QB GLU 99 - H GLN 401 far 0 87 0 - 5.4-51.9 HB2 GLN 101 - H LEU 89 far 0 85 0 - 5.8-13.9 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.3-10.1 QB PRO 75 - H LEU 389 far 0 56 0 - 6.7-32.3 HG3 GLN 101 - H LEU 89 far 0 81 0 - 7.3-13.7 HB3 PRO 58 - H GLN 401 far 0 97 0 - 7.7-63.6 QB PRO 75 - H LEU 89 far 0 56 0 - 7.8-19.8 HB3 PRO 58 - H LEU 89 far 0 81 0 - 8.6-18.8 Violated in 1 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 1 out of 31 assignments used, quality = 0.69: HB3 GLN 101 + H GLN 101 OK 69 71 100 98 2.1-3.5 1.8/3535=44, 4.1=44...(17) HG LEU 93 - H GLN 101 poor 7 81 30 31 3.2-8.0 3265/1140=16, 4.3/470=10...(5) HG LEU 93 - H LEU 89 poor 7 64 35 30 2.5-8.6 ~3278=9, ~364=8...(7) HB2 ARG 103 - H GLN 101 far 4 83 5 - 4.5-6.3 HB3 GLN 101 - H GLN 401 far 4 71 5 - 3.7-66.5 HB3 PRO 98 - H GLN 401 far 0 95 0 - 4.9-72.1 HB VAL 104 - H GLN 101 far 0 97 0 - 5.0-8.2 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.3-14.9 HB VAL 104 - H LEU 89 far 0 82 0 - 5.4-10.9 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.6-6.8 HB2 LEU 65 - H LEU 389 far 0 46 0 - 5.9-51.3 HB3 GLN 101 - H LEU 89 far 0 56 0 - 6.0-13.3 QB GLN 82 - H LEU 89 far 0 60 0 - 6.4-11.1 QB ARG 70 - H LEU 389 far 0 87 0 - 6.9-28.8 QB GLU 76 - H LEU 389 far 0 75 0 - 7.0-28.4 QG PRO 75 - H LEU 89 far 0 81 0 - 7.1-18.3 QB GLN 82 - H LEU 389 far 0 60 0 - 7.2-33.9 QG PRO 75 - H LEU 389 far 0 81 0 - 7.5-31.9 QB ARG 123 - H GLN 101 far 0 100 0 - 7.6-13.2 QB ARG 70 - H LEU 89 far 0 87 0 - 7.6-17.0 QB ARG 123 - H GLN 401 far 0 100 0 - 7.8-52.1 HB2 PRO 109 - H LEU 89 far 0 75 0 - 8.1-19.4 HB2 ARG 103 - H GLN 401 far 0 83 0 - 8.4-63.3 HG LEU 93 - H LEU 389 far 0 64 0 - 8.5-56.0 HB2 GLU 53 - H GLN 101 far 0 100 0 - 8.6-15.1 HG LEU 93 - H GLN 401 far 0 81 0 - 9.0-61.7 QB GLU 76 - H GLN 401 far 0 92 0 - 9.4-33.9 HB2 PRO 109 - H LEU 389 far 0 75 0 - 9.5-48.7 HB VAL 104 - H LEU 389 far 0 82 0 - 9.8-54.5 HB2 ARG 103 - H LEU 389 far 0 66 0 - 9.8-57.1 QB GLU 76 - H LEU 89 far 0 75 0 - 9.9-17.4 Violated in 2 structures by 0.02 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 26 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 99 100 100 99 2.0-3.3 3494=59, 3.0/474=45...(17) HG LEU 87 - H LEU 89 far 13 84 15 - 3.4-7.5 HG LEU 84 - H LEU 89 far 4 87 5 - 3.8-11.3 HG3 PRO 112 - H LEU 89 far 4 86 5 - 3.0-19.4 HG3 PRO 112 - H LEU 389 far 4 86 5 - 3.2-49.3 HG2 ARG 103 - H GLN 101 far 2 90 3 - 4.6-7.8 HG2 GLN 91 - H LEU 89 far 0 64 0 - 5.1-8.6 HG LEU 86 - H LEU 89 far 0 81 0 - 5.2-9.5 HB3 GLU 41 - H GLN 401 far 0 81 0 - 5.7-53.7 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.4-14.0 HG2 ARG 123 - H GLN 401 far 0 100 0 - 6.5-69.7 HB ILE 100 - H GLN 401 far 0 100 0 - 6.5-66.5 HG2 ARG 103 - H GLN 401 far 0 90 0 - 6.6-64.7 HG LEU 86 - H LEU 389 far 0 81 0 - 7.3-50.1 HB3 GLU 53 - H GLN 101 far 0 68 0 - 7.4-15.2 HG2 ARG 103 - H LEU 389 far 0 74 0 - 7.6-58.3 HB3 ARG 74 - H LEU 389 far 0 68 0 - 7.9-42.3 HG2 GLN 91 - H LEU 389 far 0 64 0 - 8.1-52.9 HB3 ARG 74 - H LEU 89 far 0 68 0 - 8.3-19.8 HG LEU 87 - H LEU 389 far 0 84 0 - 8.6-48.9 HG2 ARG 103 - H LEU 89 far 0 74 0 - 9.1-16.3 HG LEU 84 - H LEU 389 far 0 87 0 - 9.2-49.6 HB ILE 100 - H LEU 89 far 0 87 0 - 9.2-14.3 HG2 GLN 91 - H GLN 401 far 0 81 0 - 9.5-58.3 HG LEU 84 - H GLN 101 far 0 100 0 - 9.6-22.7 HG3 PRO 112 - H GLN 101 far 0 100 0 - 9.9-19.5 Violated in 1 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 15 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 99 100 100 100 1.9-5.0 3.0/1136=66, 3493=57...(14) HB2 LEU 96 + H GLN 101 OK 45 63 73 99 3.3-6.2 4096/4109=45...(18) HB2 LEU 96 - H GLN 401 far 3 63 5 - 4.3-64.9 QG ARG 74 - H LEU 389 far 2 77 3 - 4.7-26.6 QG ARG 66 - H LEU 89 far 0 68 0 - 5.3-18.1 HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.3-9.0 HG12 ILE 100 - H GLN 401 far 0 100 0 - 6.3-65.6 QG ARG 74 - H LEU 89 far 0 77 0 - 7.2-16.0 HB2 LEU 96 - H LEU 89 far 0 49 0 - 7.4-14.6 QG ARG 66 - H LEU 389 far 0 68 0 - 7.6-32.2 HB3 LEU 122 - H GLN 401 far 0 100 0 - 8.7-67.7 QG ARG 66 - H GLN 101 far 0 85 0 - 8.7-18.2 QB ALA 63 - H LEU 89 far 0 60 0 - 9.0-19.1 Violated in 13 structures by 0.34 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 9 assignments used, quality = 0.90: QG2 VAL 88 + H LEU 89 OK 83 83 100 99 1.6-3.7 4.2=82, 676/3.6=60...(13) QG1 VAL 119 + H GLN 101 OK 45 65 85 82 4.0-8.8 1610/4.3=50...(6) QG1 VAL 119 - H GLN 401 far 2 65 3 - 5.4-35.5 QG1 VAL 119 - H LEU 389 far 0 51 0 - 5.6-30.3 QG2 VAL 88 - H GLN 101 far 0 98 0 - 6.9-14.1 QG1 VAL 119 - H LEU 89 far 0 51 0 - 7.1-11.7 QG2 VAL 88 - H LEU 389 far 0 83 0 - 8.9-26.9 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 34 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 98 98 100 100 2.2-4.0 2.1/1136=63, 1677=47...(26) QD1 ILE 100 + H GLN 101 OK 89 97 95 98 3.1-5.0 3.2/1136=47, 2732/3.6=37...(15) QG1 VAL 88 + H LEU 89 OK 65 74 100 88 1.8-4.3 4.2=46, 2.1/1138=31...(9) QQG VAL 104 + H GLN 101 OK 60 85 75 94 3.4-5.7 3591/1140=27...(21) HB3 LEU 96 + H GLN 101 OK 29 60 50 95 1.8-6.3 3.2/1140=31, ~3509=24...(20) QD1 LEU 122 - H GLN 101 far 10 78 13 - 3.7-7.6 QQG VAL 104 - H LEU 89 far 9 68 13 - 4.1-8.7 QD2 LEU 86 - H LEU 89 far 7 87 8 - 4.4-7.2 QD2 LEU 122 - H GLN 101 far 2 76 3 - 4.7-8.1 QG2 ILE 100 - H GLN 401 far 0 98 0 - 4.9-36.7 QD1 LEU 122 - H GLN 401 far 0 78 0 - 5.0-39.7 QD1 ILE 100 - H GLN 401 far 0 97 0 - 5.3-39.5 HB3 LEU 96 - H GLN 401 far 0 60 0 - 5.5-65.8 QD2 LEU 86 - H LEU 389 far 0 87 0 - 5.6-25.1 QD2 LEU 122 - H GLN 401 far 0 76 0 - 5.7-41.6 QD2 LEU 118 - H LEU 389 far 0 58 0 - 5.8-27.9 QD2 LEU 118 - H GLN 101 far 0 73 0 - 5.9-10.4 QG1 VAL 88 - H GLN 101 far 0 90 0 - 6.3-12.5 QG1 VAL 77 - H LEU 389 far 0 80 0 - 6.7-16.4 QQG VAL 104 - H GLN 401 far 0 85 0 - 6.7-18.9 QD2 LEU 118 - H LEU 89 far 0 58 0 - 7.0-12.4 QQG VAL 104 - H LEU 389 far 0 68 0 - 7.0-14.4 QG2 ILE 100 - H LEU 89 far 0 83 0 - 7.1-11.0 QD1 ILE 100 - H LEU 89 far 0 81 0 - 7.7-13.9 HB3 LEU 96 - H LEU 89 far 0 46 0 - 7.9-13.7 QG1 VAL 77 - H LEU 89 far 0 80 0 - 8.4-16.2 QG2 VAL 77 - H LEU 89 far 0 86 0 - 8.6-16.1 QD1 LEU 122 - H LEU 389 far 0 62 0 - 8.8-34.5 QG2 VAL 77 - H LEU 389 far 0 86 0 - 9.1-18.0 QD2 LEU 118 - H GLN 401 far 0 73 0 - 9.4-33.2 QG1 VAL 88 - H LEU 389 far 0 74 0 - 9.7-27.2 QD1 LEU 122 - H LEU 89 far 0 62 0 - 9.8-13.6 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 6 assignments used, quality = 0.95: QD1 LEU 96 + H GLN 101 OK 95 100 95 100 2.2-7.2 3331/2.9=77, 1609/4.3=65...(31) QD1 LEU 96 - H LEU 89 poor 20 87 23 - 5.5-14.1 QD1 LEU 96 - H GLN 401 far 5 100 5 - 3.4-36.4 QD1 LEU 96 - H LEU 389 far 0 87 0 - 9.1-31.5 Violated in 1 structures by 0.15 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 96 + H GLN 101 OK 87 92 95 100 1.2-7.0 2.1/1140=89, 3465/4.3=74...(29) QD2 LEU 96 - H GLN 401 far 11 92 13 - 4.4-38.9 QD2 LEU 96 - H LEU 89 far 0 75 0 - 6.6-13.1 QD2 LEU 96 - H LEU 389 far 0 75 0 - 8.4-33.9 Violated in 1 structures by 0.15 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 - H GLU 90 far 5 100 5 - 6.0-17.9 HA CYS 69 - H GLU 90 far 0 68 0 - 7.6-12.2 Violated in 20 structures by 3.59 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.94: QB GLU 90 + H GLU 90 OK 94 100 100 94 2.1-2.6 3.4=85, 1157/403=36...(5) QB GLU 90 - H GLU 390 far 5 100 5 - 2.9-39.5 QG GLN 82 - H GLU 90 far 0 63 0 - 8.7-13.1 HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.3-20.0 QG GLN 82 - H GLU 390 far 0 63 0 - 9.9-36.0 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 7 assignments used, quality = 0.93: HB2 LEU 89 + H GLU 90 OK 93 100 100 93 2.4-4.1 1.8/1146=58, 3.0/1145=45...(5) HB2 LEU 89 - H GLU 390 far 2 100 3 - 4.7-56.8 HG3 GLU 85 - H GLU 90 far 2 98 3 - 4.9-8.6 HG3 GLU 85 - H GLU 390 far 0 98 0 - 6.4-57.1 HG3 GLU 114 - H GLU 90 far 0 100 0 - 8.0-20.4 HB VAL 119 - H GLU 390 far 0 100 0 - 8.1-59.5 QG GLU 54 - H GLU 390 far 0 100 0 - 9.4-47.4 Violated in 7 structures by 0.12 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 11 assignments used, quality = 0.92: HG LEU 89 + H GLU 90 OK 92 97 98 97 3.3-5.4 3.0/1144=67, 3.0/1146=58...(6) HG3 PRO 109 - H GLU 90 far 2 65 3 - 5.1-15.1 HG LEU 89 - H GLU 390 far 0 97 0 - 5.6-58.9 HB3 ARG 108 - H GLU 90 far 0 96 0 - 6.8-16.7 HG3 ARG 103 - H GLU 390 far 0 78 0 - 7.6-60.0 HB2 ARG 78 - H GLU 390 far 0 85 0 - 7.8-45.5 HB2 ARG 78 - H GLU 90 far 0 85 0 - 8.0-19.5 HG3 ARG 103 - H GLU 90 far 0 78 0 - 8.5-17.8 HG3 PRO 109 - H GLU 390 far 0 65 0 - 9.3-50.4 Violated in 17 structures by 0.58 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 10 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.3-4.1 1.8/1144=87, 4.6=63...(8) HB3 LEU 86 - H GLU 390 far 5 100 5 - 4.9-52.7 HB3 LEU 89 - H GLU 390 far 5 99 5 - 3.9-56.8 HB3 LEU 86 - H GLU 90 far 2 100 3 - 4.3-7.1 HB3 LEU 65 - H GLU 90 far 0 97 0 - 6.4-12.7 HB3 LEU 62 - H GLU 90 far 0 71 0 - 7.6-15.5 HB3 LEU 65 - H GLU 390 far 0 97 0 - 9.1-51.8 HB3 LEU 62 - H GLU 390 far 0 71 0 - 9.7-51.8 Violated in 5 structures by 0.02 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.38: QD2 LEU 93 + H GLU 90 OK 38 90 50 83 3.5-7.1 2.1/1148=60, 3278/3.6=22...(7) QD1 LEU 65 - H GLU 90 far 5 63 8 - 4.8-9.4 QD1 LEU 65 - H GLU 390 far 0 63 0 - 5.5-27.6 HG LEU 73 - H GLU 390 far 0 97 0 - 6.5-48.9 HG LEU 73 - H GLU 90 far 0 97 0 - 6.8-11.0 QD2 LEU 93 - H GLU 390 far 0 90 0 - 6.9-31.1 Violated in 19 structures by 1.44 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 9 assignments used, quality = 0.75: QD1 LEU 93 + H GLU 90 OK 75 89 93 91 3.5-5.8 2.1/1147=83...(5) HG LEU 65 - H GLU 90 far 2 68 3 - 5.6-11.2 QD1 LEU 118 - H GLU 390 far 0 83 0 - 6.4-27.7 QD1 LEU 93 - H GLU 390 far 0 89 0 - 6.5-31.4 HG LEU 65 - H GLU 390 far 0 68 0 - 7.9-54.1 QD1 LEU 118 - H GLU 90 far 0 83 0 - 8.6-14.7 QD2 LEU 68 - H GLU 90 far 0 89 0 - 9.9-13.6 Violated in 18 structures by 0.48 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 8 assignments used, quality = 0.74: QD PHE 92 + H GLN 91 OK 74 100 75 99 4.0-6.4 2.7/1158=79, 4.6/413=63...(8) H PHE 50 - H GLN 91 far 14 81 18 - 5.7-11.4 H LEU 96 - H GLN 91 far 0 85 0 - 6.6-8.9 H LEU 96 - H GLN 391 far 0 85 0 - 6.8-61.3 HZ PHE 92 - H GLN 91 far 0 73 0 - 7.2-10.5 HE22 GLN 107 - H GLN 91 far 0 90 0 - 9.2-17.2 H PHE 50 - H GLN 391 far 0 81 0 - 9.6-54.5 QD PHE 92 - H GLN 391 far 0 100 0 - 9.6-39.0 Violated in 19 structures by 1.22 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.80: HZ PHE 47 + H GLN 91 OK 80 87 93 100 2.1-7.6 85=73, 87/3.0=51...(15) HZ PHE 47 - H GLN 391 far 4 87 5 - 3.5-52.1 H LEU 86 - H GLN 91 far 0 99 0 - 6.0-9.2 H LEU 86 - H GLN 391 far 0 99 0 - 7.1-53.0 HD1 TRP 72 - H GLN 91 far 0 81 0 - 9.6-14.2 HD1 TRP 72 - H GLN 391 far 0 81 0 - 9.6-44.7 Violated in 6 structures by 0.33 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 9 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.8-2.9 3.0=100 HA PHE 92 - H GLN 91 far 17 97 18 - 4.7-5.4 HA GLN 91 - H GLN 391 far 5 95 5 - 4.1-56.7 HA GLN 105 - H GLN 91 far 0 98 0 - 6.3-13.4 HA PRO 112 - H GLN 91 far 0 100 0 - 7.4-14.9 HA PRO 112 - H GLN 391 far 0 100 0 - 7.8-51.2 HB3 SER 111 - H GLN 91 far 0 97 0 - 8.2-18.7 HA PHE 92 - H GLN 391 far 0 97 0 - 8.3-56.8 HA GLN 105 - H GLN 391 far 0 98 0 - 8.6-53.9 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 86 - H GLN 91 poor 19 93 20 - 4.6-7.7 HA LEU 86 - H GLN 391 far 5 93 5 - 4.6-54.4 HA GLU 76 - H GLN 391 far 0 97 0 - 9.3-46.0 HA2 GLY 57 - H GLN 91 far 0 100 0 - 9.5-19.2 Violated in 20 structures by 1.95 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.92: QD2 LEU 65 + H GLN 91 OK 92 100 93 100 3.4-8.2 1171/413=61...(15) HG2 ARG 44 - H GLN 91 far 10 98 10 - 5.5-14.9 QD2 LEU 65 - H GLN 391 far 5 100 5 - 4.8-27.3 HG2 ARG 44 - H GLN 391 far 0 98 0 - 7.2-50.3 Violated in 6 structures by 0.36 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 12 assignments used, quality = 0.83: QD1 LEU 65 + H GLN 91 OK 57 99 58 99 3.6-8.7 2.1/1153=56, 2401/413=51...(14) QD1 LEU 87 + H GLN 91 OK 38 99 60 64 3.8-6.9 8274/85=18, 3098/368=16...(10) QD2 LEU 89 + H GLN 91 OK 36 98 60 61 4.4-6.6 3185/1158=38...(4) QD2 LEU 89 - H GLN 391 far 5 98 5 - 4.5-33.1 QD1 LEU 65 - H GLN 391 far 2 99 3 - 4.4-27.3 QD1 LEU 87 - H GLN 391 far 0 99 0 - 5.8-26.1 QD2 LEU 45 - H GLN 91 far 0 89 0 - 7.2-14.4 QD1 LEU 84 - H GLN 91 far 0 99 0 - 7.8-12.2 QD2 LEU 45 - H GLN 391 far 0 89 0 - 8.9-26.7 QD1 LEU 84 - H GLN 391 far 0 99 0 - 9.6-23.9 Violated in 14 structures by 0.28 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 7 assignments used, quality = 0.83: HG3 GLN 91 + H GLN 91 OK 83 95 100 88 2.1-4.7 5.2=54, 8294/1153=43...(6) HG3 GLN 91 - H GLN 391 far 0 95 0 - 6.6-54.3 HB3 LEU 62 - H GLN 91 far 0 78 0 - 7.5-14.6 HB3 LEU 62 - H GLN 391 far 0 78 0 - 9.5-51.4 QG2 THR 56 - H GLN 91 far 0 98 0 - 9.6-15.8 Violated in 6 structures by 0.09 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 13 assignments used, quality = 0.00: HB3 ARG 108 - H GLN 91 far 0 85 0 - 5.3-16.9 HG LEU 89 - H GLN 91 far 0 100 0 - 5.4-7.6 QB LEU 84 - H GLN 91 far 0 65 0 - 5.6-11.3 HG LEU 89 - H GLN 391 far 0 100 0 - 5.7-58.7 HG3 PRO 109 - H GLN 91 far 0 83 0 - 5.8-14.8 HB2 ARG 78 - H GLN 391 far 0 68 0 - 7.1-45.4 HB2 LEU 62 - H GLN 91 far 0 73 0 - 7.3-15.9 QB LEU 84 - H GLN 391 far 0 65 0 - 8.7-35.6 HG3 ARG 103 - H GLN 391 far 0 92 0 - 9.5-59.8 HG3 ARG 103 - H GLN 91 far 0 92 0 - 9.7-18.3 HB2 LEU 45 - H GLN 91 far 0 65 0 - 9.8-16.8 Violated in 20 structures by 2.39 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.86: QB GLU 90 + H GLN 91 OK 86 98 100 88 2.3-3.1 4.0=64, 1143/403=45...(6) QB GLU 90 - H GLN 391 far 5 98 5 - 3.4-39.2 HB3 CYS 69 - H GLN 91 far 0 63 0 - 5.9-11.1 HB3 CYS 69 - H GLN 391 far 0 63 0 - 6.9-47.8 HG2 GLU 113 - H GLN 91 far 0 92 0 - 9.3-20.5 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.7-17.9 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 7 assignments used, quality = 0.88: HB2 PHE 92 + H GLN 91 OK 88 95 100 93 4.0-5.1 4.0/413=58, 2.7/1149=53...(10) HD3 ARG 108 - H GLN 91 far 0 57 0 - 6.1-18.3 HD2 ARG 66 - H GLN 91 far 0 68 0 - 6.9-14.5 HA CYS 69 - H GLN 91 far 0 100 0 - 7.0-12.6 HA CYS 69 - H GLN 391 far 0 100 0 - 9.0-46.0 HD2 ARG 66 - H GLN 391 far 0 68 0 - 9.2-47.1 HB2 PHE 92 - H GLN 391 far 0 95 0 - 9.2-55.2 Violated in 18 structures by 0.45 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 16 assignments used, quality = 0.98: QG1 VAL 88 + H GLN 91 OK 98 100 100 99 3.8-4.8 2.1/1160=72...(11) QD2 LEU 86 - H GLN 391 far 12 81 15 - 4.1-25.8 QD1 LEU 93 - H GLN 91 poor 6 73 33 26 3.5-6.5 1169/413=12...(4) QD2 LEU 86 - H GLN 91 far 6 81 8 - 4.8-8.6 QD1 LEU 93 - H GLN 391 far 0 73 0 - 7.2-31.2 HB3 LEU 96 - H GLN 91 far 0 98 0 - 7.3-10.8 QD2 LEU 118 - H GLN 91 far 0 100 0 - 7.9-13.8 QD1 LEU 118 - H GLN 391 far 0 81 0 - 8.0-27.4 QG2 ILE 100 - H GLN 91 far 0 97 0 - 8.1-10.8 QD2 LEU 118 - H GLN 391 far 0 100 0 - 8.4-28.4 QG1 VAL 77 - H GLN 391 far 0 99 0 - 8.7-16.8 QG1 VAL 88 - H GLN 391 far 0 100 0 - 9.3-27.7 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.5-14.3 HB3 LEU 96 - H GLN 391 far 0 98 0 - 9.6-60.5 Violated in 19 structures by 0.48 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.87: QG2 VAL 88 + H GLN 91 OK 87 97 98 92 4.7-5.3 2.1/1159=66, 3.2/3155=42...(7) QG1 VAL 119 - H GLN 391 far 0 99 0 - 6.4-30.8 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.0-11.7 QG2 VAL 88 - H GLN 391 far 0 97 0 - 8.5-27.5 Violated in 20 structures by 1.13 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 4 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 91 far 0 100 0 - 7.8-18.1 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 8.0-14.9 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 9.7-29.2 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 = 0.90: QG ARG 48 + HE22 GLN 91 OK 82 100 93 89 1.9-13.6 1064/1.7=49, 3.4/1995=43...(4) QB ALA 95 + HE22 GLN 91 OK 47 99 48 100 3.3-9.9 1719=98, 3.0/446=53...(5) QG ARG 48 - HE22 GLN 391 far 5 100 5 - 4.1-38.4 QB ALA 95 - HE22 GLN 391 far 5 99 5 - 2.4-32.7 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 7.4-21.9 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 7.4-15.5 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 7.7-20.3 HG2 LYS 80 - HE22 GLN 391 far 0 100 0 - 7.8-50.5 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 7.8-16.8 HG LEU 45 - HE22 GLN 391 far 0 100 0 - 9.5-51.2 QB ALA 43 - HE22 GLN 391 far 0 97 0 - 9.6-20.8 QG ARG 46 - HE22 GLN 391 far 0 63 0 - 9.6-30.4 Violated in 1 structures by 0.26 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.2-3.8 3.5=100 HG LEU 86 - HE22 GLN 391 far 7 71 10 - 3.9-50.4 HG LEU 87 - HE22 GLN 91 far 2 78 3 - 6.2-14.6 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 6.9-14.3 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 7.7-21.0 HG2 ARG 103 - HE22 GLN 391 far 0 100 0 - 9.9-58.2 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 6 assignments used, quality = 0.94: QB GLU 90 + H PHE 92 OK 94 100 100 94 4.4-5.6 1157/413=81, 1143/406=60...(4) QB GLU 90 - H PHE 392 far 5 100 5 - 5.2-38.5 HG2 GLU 113 - H PHE 92 far 0 99 0 - 7.9-22.3 HG3 GLN 64 - H PHE 92 far 0 98 0 - 8.3-18.6 QG GLN 82 - H PHE 392 far 0 63 0 - 9.5-35.8 HG2 GLU 113 - H PHE 392 far 0 99 0 - 9.7-49.5 Violated in 9 structures by 0.20 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.98: HB VAL 88 + H PHE 92 OK 98 100 100 98 3.4-5.8 2.1/2769=83, 3.0/3158=63...(6) HB2 LEU 87 - H PHE 92 poor 8 100 25 33 5.3-8.7 356/3158=26, 3.2/1170=9 QB GLN 107 - H PHE 92 far 0 73 0 - 8.0-15.5 Violated in 5 structures by 0.08 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 2 out of 8 assignments used, quality = 0.66: QB ALA 61 + H PHE 92 OK 44 99 48 94 5.1-11.8 1598/2401=53...(8) HB3 PRO 112 + H PHE 92 OK 40 98 50 81 3.9-16.4 3796/2769=44...(6) HG LEU 96 - H PHE 92 far 5 71 8 - 5.4-11.7 HB3 PRO 112 - H PHE 392 far 5 98 5 - 5.0-51.2 QB ALA 61 - H PHE 392 far 0 99 0 - 6.4-29.6 HG LEU 96 - H PHE 392 far 0 71 0 - 8.4-59.9 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.8-17.7 HB3 ARG 103 - H PHE 92 far 0 89 0 - 9.9-14.4 Violated in 19 structures by 0.85 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 87 - H PHE 92 far 11 71 15 - 5.2-8.2 HG LEU 89 - H PHE 92 far 0 89 0 - 5.8-9.0 HB3 ARG 108 - H PHE 92 far 0 100 0 - 7.1-17.1 HG LEU 89 - H PHE 392 far 0 89 0 - 7.6-58.4 HG3 ARG 103 - H PHE 92 far 0 60 0 - 8.0-16.3 HB2 ARG 78 - H PHE 392 far 0 96 0 - 9.3-45.2 Violated in 20 structures by 1.87 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 10 assignments used, quality = 0.89: HB3 LEU 65 + H PHE 92 OK 85 90 95 100 3.5-13.4 3.2/2401=69, 3.2/1171=64...(12) HB3 LEU 89 + H PHE 92 OK 23 100 30 78 5.4-7.5 3.0/2935=56, 1146/406=45 HB3 LEU 62 - H PHE 92 far 8 85 10 - 5.4-15.5 HB3 LEU 65 - H PHE 392 far 0 90 0 - 6.1-51.1 HB3 LEU 89 - H PHE 392 far 0 100 0 - 6.6-56.3 HB3 LEU 86 - H PHE 392 far 0 100 0 - 7.1-52.0 HB3 LEU 62 - H PHE 392 far 0 85 0 - 7.5-50.7 HB3 LEU 86 - H PHE 92 far 0 100 0 - 8.2-10.7 Violated in 9 structures by 0.14 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 2 out of 15 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 2.1-4.2 2769=72, 1159/413=57...(15) QD1 LEU 93 + H PHE 92 OK 34 73 55 83 3.2-6.5 4.8/421=48, 4.0/428=29...(8) HB3 LEU 96 - H PHE 92 far 15 98 15 - 5.4-10.3 QD2 LEU 86 - H PHE 392 far 0 81 0 - 6.2-25.5 QG2 ILE 100 - H PHE 92 far 0 97 0 - 6.6-9.8 QD2 LEU 86 - H PHE 92 far 0 81 0 - 6.7-10.2 QD2 LEU 118 - H PHE 92 far 0 100 0 - 7.5-11.9 HB3 LEU 96 - H PHE 392 far 0 98 0 - 7.7-59.8 QD1 LEU 93 - H PHE 392 far 0 73 0 - 7.8-31.0 QD1 LEU 118 - H PHE 392 far 0 81 0 - 8.5-27.0 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.7-12.5 QD2 LEU 118 - H PHE 392 far 0 100 0 - 9.0-27.9 QG2 ILE 100 - H PHE 392 far 0 97 0 - 9.9-31.6 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 9 assignments used, quality = 0.94: QD1 LEU 65 + H PHE 92 OK 94 99 95 100 1.8-9.7 2401=71, 3230/2.9=61...(20) QD2 LEU 89 - H PHE 92 poor 19 76 25 - 4.3-7.0 QD1 LEU 87 - H PHE 92 poor 11 81 25 52 3.4-8.0 3218/3.9=11, 1154/413=11...(11) QD1 LEU 65 - H PHE 392 far 5 99 5 - 2.8-27.0 QD2 LEU 89 - H PHE 392 far 0 76 0 - 5.5-32.9 QD1 LEU 84 - H PHE 92 far 0 81 0 - 7.8-12.8 QD1 LEU 87 - H PHE 392 far 0 81 0 - 8.1-25.8 Violated in 4 structures by 0.31 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + H PHE 92 OK 95 100 95 100 1.8-9.1 2.1/2401=81, 3229/2.9=66...(20) QD2 LEU 65 - H PHE 392 far 5 100 5 - 3.2-27.0 HG2 ARG 44 - H PHE 92 far 0 100 0 - 7.4-17.4 HG2 ARG 44 - H PHE 392 far 0 100 0 - 9.2-49.5 Violated in 2 structures by 0.23 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 8 assignments used, quality = 0.92: QD2 LEU 62 + H PHE 92 OK 92 100 93 100 3.3-10.9 2317=98, 2361/2401=67...(20) QD2 LEU 62 - H PHE 392 far 5 100 5 - 4.5-27.2 QD1 LEU 73 - H PHE 92 far 2 99 3 - 6.4-10.5 QD1 LEU 73 - H PHE 392 far 0 99 0 - 7.3-22.5 HB3 ARG 44 - H PHE 92 far 0 99 0 - 7.8-14.4 HB3 ARG 44 - H PHE 392 far 0 99 0 - 9.3-51.0 Violated in 4 structures by 0.39 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 6 assignments used, quality = 0.92: QD2 LEU 62 + H LEU 93 OK 92 100 93 100 4.4-11.1 2317/421=63, 3238/444=61...(15) QD2 LEU 62 - H LEU 393 far 5 100 5 - 4.1-28.8 QD1 LEU 73 - H LEU 93 far 3 100 3 - 6.5-11.9 HB3 ARG 44 - H LEU 393 far 0 93 0 - 7.8-52.7 QD1 LEU 73 - H LEU 393 far 0 100 0 - 8.8-24.0 HB3 ARG 44 - H LEU 93 far 0 93 0 - 9.3-15.9 Violated in 10 structures by 0.52 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 7 assignments used, quality = 0.66: HG2 GLN 101 + H GLY 94 OK 66 73 95 94 3.5-7.2 3.5/433=59, 3503/1181=42...(8) HB VAL 88 - H GLY 94 poor 18 65 53 51 4.5-9.8 1165/430=19, 2.1/1179=19...(5) HG2 GLN 101 - H GLY 394 far 4 73 5 - 5.1-63.2 HB2 LEU 87 - H GLY 94 far 0 76 0 - 8.0-12.5 QG GLU 99 - H GLY 94 far 0 96 0 - 8.8-12.7 HB VAL 88 - H GLY 394 far 0 65 0 - 9.4-58.3 QG GLU 99 - H GLY 394 far 0 96 0 - 9.7-49.2 Violated in 5 structures by 0.19 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 1 out of 13 assignments used, quality = 0.55: HB2 LEU 89 + H LEU 93 OK 55 100 95 58 3.5-7.0 3.2/3197=25, 1889/422=21...(5) HG3 GLU 85 - H LEU 93 far 5 98 5 - 6.2-12.8 HB2 LEU 89 - H LEU 393 far 2 100 3 - 5.5-58.0 HB VAL 119 - H LEU 93 far 0 100 0 - 6.9-15.0 HG2 PRO 97 - H LEU 393 far 0 90 0 - 8.1-64.5 HB VAL 119 - H LEU 393 far 0 100 0 - 8.2-60.5 QG GLU 54 - H LEU 393 far 0 100 0 - 8.4-48.1 HG3 GLU 85 - H LEU 393 far 0 98 0 - 8.7-58.5 HG2 PRO 58 - H LEU 93 far 0 99 0 - 8.8-16.0 HG2 PRO 97 - H LEU 93 far 0 90 0 - 9.1-10.7 HB2 GLN 64 - H LEU 93 far 0 92 0 - 9.3-16.7 HG3 GLU 76 - H LEU 393 far 0 90 0 - 9.6-44.7 HG2 PRO 58 - H LEU 393 far 0 99 0 - 9.8-59.7 Violated in 18 structures by 0.77 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 10 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.2-4.2 1.8/1178=64, 4.5=53...(12) HB3 GLN 101 - H GLY 94 far 7 100 8 - 4.2-8.0 HB2 LEU 93 - H GLY 394 far 4 89 5 - 4.1-61.8 HB VAL 104 - H GLY 94 far 2 87 3 - 4.9-10.2 HB2 LEU 65 - H GLY 94 far 0 100 0 - 7.0-10.4 HB3 GLN 101 - H GLY 394 far 0 100 0 - 7.2-64.3 HB VAL 104 - H GLY 394 far 0 87 0 - 8.3-58.3 HB2 LEU 65 - H GLY 394 far 0 100 0 - 8.7-55.1 HB3 GLU 81 - H GLY 94 far 0 99 0 - 8.9-22.1 HG LEU 118 - H GLY 94 far 0 95 0 - 9.6-14.6 Violated in 3 structures by 0.09 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.9-4.8 1725=98, 3.0/423=81...(14) QB ALA 95 - H GLY 394 far 5 99 5 - 5.2-36.1 QG ARG 48 - H GLY 94 far 5 96 5 - 4.6-9.6 QG ARG 66 - H GLY 94 far 0 92 0 - 7.6-14.8 HG12 ILE 100 - H GLY 94 far 0 60 0 - 7.8-11.8 HG LEU 45 - H GLY 394 far 0 98 0 - 8.4-53.9 QB ALA 43 - H GLY 394 far 0 100 0 - 8.9-24.0 QG ARG 74 - H GLY 394 far 0 83 0 - 9.7-30.1 Violated in 18 structures by 0.21 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 9 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.8-4.4 1.8/1176=84, 3283=76...(10) HB3 LEU 89 - H GLY 94 poor 16 65 25 - 5.1-10.0 HB3 LEU 93 - H GLY 394 far 5 98 5 - 3.6-62.8 HB3 LEU 89 - H GLY 394 far 2 65 3 - 5.2-59.9 HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.2-11.1 HB3 LEU 86 - H GLY 394 far 0 78 0 - 8.2-55.7 HB3 LEU 86 - H GLY 94 far 0 78 0 - 8.9-13.7 HB3 LEU 45 - H GLY 394 far 0 57 0 - 9.0-55.7 HB3 LEU 65 - H GLY 394 far 0 97 0 - 9.5-54.8 Violated in 2 structures by 0.04 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 3 out of 13 assignments used, quality = 0.94: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 1.4-5.0 3.2/1176=68, 3298=65...(16) QG1 VAL 88 + H GLY 94 OK 28 97 40 74 4.3-8.0 2769/430=32...(7) HB3 LEU 96 + H GLY 94 OK 25 100 28 92 4.5-7.5 3.2/1181=48, 3.0/3368=39...(11) QD1 LEU 93 - H GLY 394 far 4 89 5 - 4.9-34.0 QG2 ILE 100 - H GLY 94 far 0 87 0 - 5.8-8.9 HB3 LEU 96 - H GLY 394 far 0 100 0 - 5.8-63.7 QD2 LEU 86 - H GLY 94 far 0 63 0 - 6.3-12.0 QD2 LEU 86 - H GLY 394 far 0 63 0 - 6.6-28.4 QD2 LEU 118 - H GLY 94 far 0 100 0 - 6.9-12.6 QG2 ILE 100 - H GLY 394 far 0 87 0 - 7.7-34.8 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.1-13.8 QG1 VAL 88 - H GLY 394 far 0 97 0 - 8.8-30.4 QD1 LEU 118 - H GLY 394 far 0 93 0 - 9.3-30.1 Violated in 10 structures by 0.09 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 2.5-4.7 3292=72, 3.2/1176=69...(19) QD1 LEU 89 - H GLY 94 poor 12 81 25 61 3.9-9.5 2.1/3186=18, 3.2/1889=17...(9) QD2 LEU 93 - H GLY 394 far 5 100 5 - 3.1-33.6 QD1 LEU 89 - H GLY 394 far 4 81 5 - 5.1-34.5 QD1 LEU 45 - H GLY 394 far 0 71 0 - 8.0-27.6 Violated in 8 structures by 0.09 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + H GLY 94 OK 94 99 95 100 3.4-8.9 3332/3.6=81...(18) QD1 LEU 96 - H GLY 394 far 10 99 10 - 5.2-34.6 Violated in 10 structures by 0.43 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: HB3 ASP 120 - H LEU 396 far 0 95 0 - 7.9-64.5 HB3 ASP 120 - H LEU 96 far 0 95 0 - 9.4-20.0 Violated in 20 structures by 6.69 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.95: HG2 GLN 101 + H LEU 96 OK 95 100 95 100 1.7-6.7 4096/1186=74...(16) HG2 GLN 101 - H LEU 396 far 10 100 10 - 3.1-65.5 QG GLN 105 - H LEU 396 far 3 60 5 - 5.5-44.7 QG GLN 105 - H LEU 96 far 2 60 3 - 3.8-11.8 HB2 PRO 98 - H LEU 96 far 0 63 0 - 6.4-10.2 HB2 PRO 58 - H LEU 96 far 0 78 0 - 7.7-10.8 HB2 PRO 58 - H LEU 396 far 0 78 0 - 9.5-62.0 Violated in 4 structures by 0.12 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 12 assignments used, quality = 0.79: HG3 GLN 101 + H LEU 96 OK 71 76 95 99 3.3-7.5 1.8/1183=69, 4.2/462=44...(14) HB2 GLN 101 + H LEU 96 OK 29 65 45 97 2.3-7.7 3.0/1183=57, 3.0/462=55...(12) HG3 GLN 101 - H LEU 396 far 8 76 10 - 3.7-66.9 QB GLU 54 - H LEU 396 far 5 96 5 - 4.5-51.7 HB2 GLN 101 - H LEU 396 far 3 65 5 - 5.3-65.3 HB3 PRO 97 - H LEU 96 far 2 100 3 - 5.7-7.6 HB2 GLU 41 - H LEU 396 far 0 78 0 - 5.9-53.6 HB3 PRO 97 - H LEU 396 far 0 100 0 - 6.3-70.8 QB GLU 54 - H LEU 96 far 0 96 0 - 7.6-10.7 QB GLU 99 - H LEU 96 far 0 90 0 - 8.0-10.5 HB2 GLU 125 - H LEU 396 far 0 60 0 - 8.4-65.1 QB GLU 99 - H LEU 396 far 0 90 0 - 8.5-51.9 Violated in 4 structures by 0.15 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 96 + H LEU 96 OK 99 100 100 99 2.3-4.6 2.1/1188=56, 2.1/1189=55...(13) QB ALA 61 - H LEU 96 far 0 81 0 - 5.7-9.1 HG LEU 96 - H LEU 396 far 0 100 0 - 6.4-66.1 QB ALA 61 - H LEU 396 far 0 81 0 - 9.2-34.7 QB ARG 66 - H LEU 96 far 0 97 0 - 9.7-15.8 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.8-14.1 Violated in 10 structures by 0.49 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.1-3.2 1.8/1187=64, 4.1=61...(16) HB2 LEU 96 - H LEU 396 far 5 63 8 - 3.8-65.1 HG12 ILE 100 - H LEU 396 far 0 100 0 - 5.7-65.7 HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.8-9.2 QG ARG 66 - H LEU 96 far 0 85 0 - 7.8-15.2 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 13 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.2-3.8 1.8/1186=81, 4.1=78...(17) QG2 ILE 100 - H LEU 96 far 17 100 18 - 5.0-6.9 HB3 LEU 96 - H LEU 396 far 9 90 10 - 4.4-65.9 QD1 ILE 100 - H LEU 396 far 2 73 3 - 4.5-39.5 QG1 VAL 88 - H LEU 96 far 0 100 0 - 5.5-10.0 QD1 ILE 100 - H LEU 96 far 0 73 0 - 5.5-8.5 QG2 ILE 100 - H LEU 396 far 0 100 0 - 5.9-36.7 QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.9-13.0 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.2-13.7 QD2 LEU 86 - H LEU 96 far 0 93 0 - 8.4-14.1 QG1 VAL 88 - H LEU 396 far 0 100 0 - 8.5-32.3 QD2 LEU 86 - H LEU 396 far 0 93 0 - 9.5-30.4 QD1 LEU 118 - H LEU 396 far 0 63 0 - 9.5-32.2 Violated in 1 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 3.0-4.5 2.1/1185=78, 2.1/1189=69...(24) QD1 LEU 96 - H LEU 396 far 5 100 5 - 4.2-36.6 Violated in 10 structures by 0.18 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 2.2-4.3 2.1/1185=79, 2.1/1188=70...(19) QD2 LEU 96 - H LEU 396 far 7 99 8 - 3.5-39.0 Violated in 9 structures by 0.10 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.75: HA PRO 97 + H GLU 99 OK 75 87 100 87 3.5-4.6 2.3/1191=36, 3.8/3444=35...(7) HA PRO 97 - H GLU 399 far 0 87 0 - 6.8-74.6 HA HIS 51 - H GLU 99 far 0 76 0 - 9.6-15.5 Violated in 4 structures by 0.05 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 11 assignments used, quality = 0.99: QB GLU 99 + H GLU 99 OK 96 98 100 97 2.1-3.0 3.4=85, 2.1/1192=49...(7) HB3 PRO 97 + H GLU 99 OK 67 100 98 69 2.2-4.6 2.3/1190=42, 4.2/3444=18...(7) HB2 GLN 101 - H GLU 99 far 8 83 10 - 4.2-7.3 QB GLU 99 - H GLU 399 far 7 98 8 - 3.7-55.5 HG3 GLN 101 - H GLU 99 far 7 90 8 - 4.6-8.2 HB3 PRO 97 - H GLU 399 far 0 100 0 - 4.8-74.7 HB2 GLN 101 - H GLU 399 far 0 83 0 - 5.4-69.0 HG3 GLN 101 - H GLU 399 far 0 90 0 - 5.9-70.7 QB GLU 54 - H GLU 99 far 0 85 0 - 6.2-13.7 HB2 GLU 41 - H GLU 399 far 0 92 0 - 7.2-56.7 HB2 GLU 125 - H GLU 99 far 0 78 0 - 9.1-17.9 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.7-4.0 4.3=76, 2.1/1191=50...(6) QG GLU 99 - H GLU 399 poor 17 68 25 - 2.5-54.9 HG2 GLN 101 - H GLU 99 far 0 97 0 - 6.1-8.3 HG2 GLN 101 - H GLU 399 far 0 97 0 - 7.5-69.1 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.0-14.4 HB2 PRO 58 - H GLU 399 far 0 60 0 - 9.5-66.0 Violated in 1 structures by 0.01 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 15 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 3.5-6.0 4.1/224=77, 1613/4.3=68...(11) QD1 ILE 100 + H GLU 99 OK 94 97 98 99 2.7-5.8 2725/3.4=74, 4.4/224=72...(10) QD1 LEU 122 - H GLU 99 poor 20 78 83 31 3.7-7.7 3994/224=30 QD1 ILE 100 - H GLU 399 poor 19 97 20 - 3.1-42.9 QD2 LEU 122 - H GLU 399 poor 17 76 23 - 5.2-45.0 QD1 LEU 122 - H GLU 399 poor 16 78 20 - 5.4-43.1 HB3 LEU 96 - H GLU 99 poor 12 60 45 45 5.1-8.9 4.6/465=22, 3449/3.6=15...(6) QQG VAL 104 - H GLU 99 far 11 85 13 - 6.1-8.2 QD2 LEU 122 - H GLU 99 lone 7 76 80 11 3.9-7.7 3078/224=10 QG2 ILE 100 - H GLU 399 far 5 98 5 - 2.8-40.0 HB3 LEU 96 - H GLU 399 far 2 60 3 - 6.7-69.8 QQG VAL 104 - H GLU 399 far 0 85 0 - 7.7-21.9 QD2 LEU 118 - H GLU 99 far 0 73 0 - 8.0-13.2 QD2 LEU 118 - H GLU 399 far 0 73 0 - 9.0-36.6 QG1 VAL 88 - H GLU 99 far 0 90 0 - 9.9-15.8 Violated in 1 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 11 assignments used, quality = 1.00: HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.2-3.9 3.5=77, 1203/1.7=62...(18) HB2 PRO 98 - HE21 GLN 101 far 3 63 5 - 4.0-9.7 QG GLN 105 - HE21 GLN 101 far 3 60 5 - 3.9-10.0 HG2 GLN 101 - HE21 GLN 401 far 2 100 3 - 3.0-66.2 QG GLN 105 - HE21 GLN 401 far 0 60 0 - 5.0-45.3 HB2 PRO 98 - HE21 GLN 401 far 0 63 0 - 8.1-73.0 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 8.2-14.2 HG2 GLU 76 - HE21 GLN 401 far 0 90 0 - 8.4-49.0 HG2 GLU 85 - HE21 GLN 101 far 0 85 0 - 8.6-17.6 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 8.8-62.9 HG2 GLU 85 - HE21 GLN 401 far 0 85 0 - 9.4-62.4 Violated in 5 structures by 0.08 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: QB GLU 90 - HE21 GLN 101 far 0 60 0 - 7.2-10.7 QB GLU 90 - HE21 GLN 401 far 0 60 0 - 9.0-44.7 Violated in 20 structures by 4.34 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 14 assignments used, quality = 1.00: HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 2.1-3.5 3.5=88, 1.8/1194=75...(16) HB2 GLN 101 + HE21 GLN 101 OK 90 99 93 99 1.5-4.9 437/1194=56, 1.8/1197=49...(14) HB2 GLU 41 - HE21 GLN 401 far 5 96 5 - 3.4-54.4 HB2 GLN 101 - HE21 GLN 401 far 2 99 3 - 4.0-66.0 HG3 GLN 101 - HE21 GLN 401 far 2 97 3 - 4.2-67.7 HB3 PRO 97 - HE21 GLN 101 far 2 60 3 - 4.4-10.4 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 5.6-71.8 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 6.1-10.0 QB GLU 99 - HE21 GLN 401 far 0 87 0 - 7.2-52.8 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 7.8-12.9 HB3 PRO 38 - HE21 GLN 401 far 0 90 0 - 8.4-48.6 HB2 GLU 125 - HE21 GLN 401 far 0 100 0 - 8.6-66.1 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 8.7-64.6 QG PRO 38 - HE21 GLN 401 far 0 87 0 - 9.2-30.7 Violated in 1 structures by 0.01 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 18 assignments used, quality = 0.84: HB3 GLN 101 + HE21 GLN 101 OK 84 87 98 100 1.7-4.5 3.0/1194=67, 4.4=63...(18) HG LEU 93 - HE21 GLN 101 poor 19 63 40 78 1.8-6.9 3.0/1199=38, 2.1/3291=19...(9) HB VAL 104 - HE21 GLN 101 far 10 100 10 - 3.0-10.8 HB3 PRO 98 - HE21 GLN 101 far 4 83 5 - 4.9-9.2 HB VAL 104 - HE21 GLN 401 far 2 100 3 - 5.0-61.4 HB3 GLN 101 - HE21 GLN 401 far 2 87 3 - 2.5-67.5 HB2 ARG 103 - HE21 GLN 101 far 2 65 3 - 4.9-10.5 HG LEU 93 - HE21 GLN 401 far 2 63 3 - 5.2-62.8 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 6.0-52.9 HB3 PRO 98 - HE21 GLN 401 far 0 83 0 - 6.7-73.1 QB GLU 76 - HE21 GLN 401 far 0 78 0 - 7.2-34.7 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 7.9-64.3 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 8.4-16.4 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 9.6-56.0 HB2 GLU 53 - HE21 GLN 401 far 0 100 0 - 9.7-68.0 HB3 GLU 81 - HE21 GLN 101 far 0 60 0 - 9.8-24.9 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 9.8-15.5 HB2 LEU 65 - HE21 GLN 101 far 0 78 0 - 10.0-14.6 Violated in 11 structures by 0.28 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.89: HB2 LEU 96 + HE21 GLN 101 OK 89 93 95 100 1.6-7.8 1206/1.7=69...(16) HB2 LEU 96 - HE21 GLN 401 far 14 93 15 - 1.9-66.0 HG12 ILE 100 - HE21 GLN 101 far 6 85 8 - 4.3-9.8 HG12 ILE 100 - HE21 GLN 401 far 2 85 3 - 5.7-66.5 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 7.9-13.5 Violated in 3 structures by 0.20 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.63: HB3 LEU 93 + HE21 GLN 101 OK 63 71 98 92 1.8-5.4 3.0/455=36, ~1205=33...(10) HB3 LEU 93 - HE21 GLN 401 far 4 71 5 - 4.3-65.8 QB ALA 115 - HE21 GLN 401 far 0 97 0 - 6.6-32.5 QB ALA 115 - HE21 GLN 101 far 0 97 0 - 6.7-11.5 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.2-14.3 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 10.0-60.9 Violated in 2 structures by 0.12 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 3 out of 17 assignments used, quality = 0.94: HB3 LEU 96 + HE21 GLN 101 OK 74 78 95 100 2.1-8.5 1.8/1198=77, ~1206=52...(17) QG2 ILE 100 + HE21 GLN 101 OK 64 100 65 99 4.4-7.8 1609/1201=54...(15) QQG VAL 104 + HE21 GLN 101 OK 33 68 53 92 2.8-6.8 3596/1194=44...(9) HB3 LEU 96 - HE21 GLN 401 far 10 78 13 - 3.1-66.9 QG2 ILE 100 - HE21 GLN 401 far 5 100 5 - 3.1-37.5 QD2 LEU 118 - HE21 GLN 101 far 2 89 3 - 5.8-12.7 QD1 ILE 100 - HE21 GLN 101 far 2 87 3 - 4.4-8.7 QD1 ILE 100 - HE21 GLN 401 far 2 87 3 - 4.7-40.4 QQG VAL 104 - HE21 GLN 401 far 2 68 3 - 2.9-19.6 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.1-10.8 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 6.1-11.8 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 6.6-40.5 QD2 LEU 118 - HE21 GLN 401 far 0 89 0 - 8.1-34.0 QD2 LEU 86 - HE21 GLN 401 far 0 99 0 - 8.2-30.8 QG1 VAL 88 - HE21 GLN 401 far 0 98 0 - 8.7-32.9 QD2 LEU 86 - HE21 GLN 101 far 0 99 0 - 8.8-14.8 QG1 VAL 77 - HE21 GLN 401 far 0 100 0 - 9.6-22.1 Violated in 8 structures by 0.07 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HE21 GLN 101 OK 97 100 98 100 1.8-6.0 3503/1194=73...(24) QD1 LEU 96 - HE21 GLN 401 far 10 100 10 - 2.3-37.3 Violated in 4 structures by 0.21 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + HE21 GLN 101 OK 90 92 98 100 1.3-6.0 2.1/1201=85, 3.2/1198=81...(21) QD2 LEU 96 - HE21 GLN 401 far 14 92 15 - 3.7-39.8 Violated in 5 structures by 0.34 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 11 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.2-4.0 3.5=98, 1194/1.7=79...(14) QG GLN 105 - HE22 GLN 101 far 4 76 5 - 3.8-10.1 QG GLN 105 - HE22 GLN 401 far 4 76 5 - 4.4-45.8 HG2 GLN 101 - HE22 GLN 401 far 2 100 3 - 2.0-66.8 HB2 PRO 98 - HE22 GLN 101 far 2 78 3 - 4.8-10.4 HG2 GLU 76 - HE22 GLN 401 far 0 97 0 - 7.3-49.5 HG2 GLU 85 - HE22 GLN 401 far 0 95 0 - 7.9-63.0 HB2 PRO 98 - HE22 GLN 401 far 0 78 0 - 8.3-73.6 HG2 GLU 85 - HE22 GLN 101 far 0 95 0 - 8.5-19.1 HB2 PRO 58 - HE22 GLN 401 far 0 90 0 - 9.6-63.5 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 9.7-13.4 Violated in 14 structures by 0.17 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 13 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 2.1-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 94 95 100 100 1.9-4.9 4.4=60, 3.0/1203=60...(14) HB2 GLU 41 - HE22 GLN 401 far 5 99 5 - 3.4-54.9 HG3 GLN 101 - HE22 GLN 401 far 2 98 3 - 3.7-68.3 HB3 PRO 97 - HE22 GLN 101 far 2 98 3 - 5.0-10.3 HB2 GLN 101 - HE22 GLN 401 far 2 95 3 - 4.3-66.6 QB GLU 54 - HE22 GLN 401 far 0 68 0 - 5.5-53.1 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 5.9-72.3 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 6.9-10.3 QB GLU 99 - HE22 GLN 401 far 0 100 0 - 7.8-53.2 QG PRO 38 - HE22 GLN 401 far 0 100 0 - 8.3-31.2 HB2 GLU 125 - HE22 GLN 401 far 0 92 0 - 8.6-66.5 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.1-15.3 Violated in 2 structures by 0.01 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 2 out of 13 assignments used, quality = 0.98: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.2-4.8 4.4=95, 3.0/1203=76...(15) HB2 LEU 93 + HE22 GLN 101 OK 77 100 83 94 3.5-7.1 ~1199=47, 1176/433=37...(10) HB2 LEU 93 - HE22 GLN 401 far 5 100 5 - 4.9-65.4 HB3 GLN 101 - HE22 GLN 401 far 5 90 5 - 3.1-68.1 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 6.2-11.6 HB3 GLU 125 - HE22 GLN 401 far 0 100 0 - 7.3-67.0 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 7.8-64.7 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 7.8-14.4 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 8.4-69.6 HB3 PRO 112 - HE22 GLN 401 far 0 68 0 - 8.9-58.9 HG LEU 118 - HE22 GLN 401 far 0 100 0 - 9.2-61.7 HB3 GLU 81 - HE22 GLN 101 far 0 100 0 - 9.3-26.4 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 9.6-19.3 Violated in 3 structures by 0.02 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.77: HB2 LEU 96 + HE22 GLN 101 OK 77 81 95 100 1.8-6.5 1198/1.7=84...(17) HB2 LEU 96 - HE22 GLN 401 far 8 81 10 - 3.4-66.6 HG12 ILE 100 - HE22 GLN 101 far 5 96 5 - 5.7-9.8 HG12 ILE 100 - HE22 GLN 401 far 2 96 3 - 5.4-67.1 HB3 LEU 122 - HE22 GLN 101 far 0 100 0 - 8.1-14.3 QG ARG 66 - HE22 GLN 101 far 0 68 0 - 9.7-16.4 Violated in 12 structures by 0.50 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: QB ALA 115 - HE22 GLN 101 far 5 100 5 - 6.5-12.4 QB ALA 115 - HE22 GLN 401 far 0 100 0 - 7.0-32.9 HB3 LEU 45 - HE22 GLN 401 far 0 97 0 - 8.4-59.2 Violated in 20 structures by 4.20 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 2 out of 16 assignments used, quality = 0.85: HB3 LEU 96 + HE22 GLN 101 OK 77 90 85 100 2.4-7.3 1.8/1206=86, ~1198=70...(19) QG2 ILE 100 + HE22 GLN 101 OK 34 100 35 99 4.8-8.0 1609/1209=61...(10) QG2 ILE 100 - HE22 GLN 401 far 10 100 10 - 4.1-38.0 HB3 LEU 96 - HE22 GLN 401 far 9 90 10 - 4.2-67.5 QD2 LEU 118 - HE22 GLN 101 far 7 97 8 - 5.1-13.3 QD1 ILE 100 - HE22 GLN 401 far 4 73 5 - 4.1-40.8 QD1 ILE 100 - HE22 GLN 101 far 2 73 3 - 5.5-9.0 QD1 LEU 118 - HE22 GLN 101 far 2 63 3 - 6.0-13.5 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 6.6-10.6 QD1 LEU 118 - HE22 GLN 401 far 0 63 0 - 7.1-33.4 QD2 LEU 86 - HE22 GLN 401 far 0 93 0 - 7.3-31.3 QD2 LEU 86 - HE22 GLN 101 far 0 93 0 - 8.1-14.7 QG1 VAL 77 - HE22 GLN 401 far 0 100 0 - 8.5-22.6 QD2 LEU 118 - HE22 GLN 401 far 0 97 0 - 8.5-34.3 QG1 VAL 88 - HE22 GLN 401 far 0 100 0 - 8.8-33.4 QG2 VAL 77 - HE22 GLN 401 far 0 87 0 - 9.7-24.3 Violated in 14 structures by 0.48 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 3.1-5.7 1201/1.7=89...(20) QD1 LEU 96 - HE22 GLN 401 far 10 99 10 - 3.1-37.8 Violated in 3 structures by 0.07 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 5 assignments used, quality = 0.95: QB ALA 102 + H ALA 102 OK 95 97 100 97 2.0-2.3 1795=91, 1793/457=24...(10) QB ALA 102 - H ALA 402 far 5 97 5 - 1.6-39.5 HB3 LEU 118 - H ALA 102 far 0 97 0 - 6.8-10.6 QB ALA 42 - H ALA 402 far 0 95 0 - 8.1-26.4 QB ALA 55 - H ALA 102 far 0 76 0 - 9.2-17.6 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 = 0.99: QQG VAL 104 + H ALA 102 OK 86 96 93 98 4.0-5.6 1586/2.9=54...(15) QG2 ILE 100 + H ALA 102 OK 84 90 98 96 4.0-5.5 4.3/467=47, 1609/1212=36...(13) QD1 ILE 100 + H ALA 102 OK 46 100 58 81 4.7-6.1 3489/467=45...(6) QD1 LEU 122 - H ALA 102 poor 18 92 50 40 3.1-7.6 4005/3497=18...(4) QD2 LEU 122 - H ALA 102 far 5 90 5 - 3.6-8.8 QG2 ILE 100 - H ALA 402 far 0 90 0 - 6.1-36.9 QQG VAL 104 - H ALA 402 far 0 96 0 - 6.2-19.1 QD1 ILE 100 - H ALA 402 far 0 100 0 - 6.4-39.8 QD2 LEU 122 - H ALA 402 far 0 90 0 - 6.9-41.9 QD1 LEU 122 - H ALA 402 far 0 92 0 - 6.9-40.0 QG1 VAL 88 - H ALA 102 far 0 76 0 - 7.9-14.2 Violated in 6 structures by 0.04 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + H ALA 102 OK 89 93 95 100 4.1-8.7 3331/3.6=78, 1140/467=64...(10) QD1 LEU 96 - H ALA 402 far 7 93 8 - 5.2-36.7 Violated in 3 structures by 0.21 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 2 out of 12 assignments used, quality = 0.99: HB2 GLN 101 + H ALA 102 OK 95 100 100 95 2.2-3.8 1.8/1214=55, 3533=49...(11) HG3 GLN 101 + H ALA 102 OK 82 100 85 97 2.0-4.9 3.0/1214=41, 3.0/3533=36...(15) HB2 GLN 101 - H ALA 402 far 5 100 5 - 4.3-65.1 HB2 GLU 41 - H ALA 402 far 5 100 5 - 3.8-52.8 QB GLU 99 - H ALA 102 far 0 97 0 - 5.0-6.1 HB3 PRO 97 - H ALA 102 far 0 78 0 - 5.5-8.7 HG3 GLN 101 - H ALA 402 far 0 100 0 - 5.5-66.9 QB GLU 99 - H ALA 402 far 0 97 0 - 5.9-52.2 HB3 PRO 97 - H ALA 402 far 0 78 0 - 6.3-71.1 HB2 GLU 125 - H ALA 102 far 0 100 0 - 7.8-17.2 HB3 PRO 58 - H ALA 102 far 0 87 0 - 8.8-12.4 HB3 PRO 58 - H ALA 402 far 0 87 0 - 8.9-64.0 Violated in 7 structures by 0.03 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 13 assignments used, quality = 0.95: HB3 GLN 101 + H ALA 102 OK 95 97 100 97 2.0-3.6 3530=53, 1.8/3533=52...(11) HB3 ARG 103 - H ALA 102 poor 15 73 48 43 4.2-6.5 3.9/230=22, ~3558=13...(6) HB3 GLN 101 - H ALA 402 far 10 97 10 - 4.4-66.6 HB VAL 104 - H ALA 102 far 0 71 0 - 5.5-7.8 HB2 LEU 93 - H ALA 102 far 0 97 0 - 5.7-9.2 HG LEU 122 - H ALA 102 far 0 99 0 - 5.8-11.0 HB3 ARG 103 - H ALA 402 far 0 73 0 - 6.8-63.5 HB3 GLU 81 - H ALA 102 far 0 100 0 - 7.7-25.9 HG LEU 118 - H ALA 102 far 0 99 0 - 8.5-11.5 HB2 LEU 93 - H ALA 402 far 0 97 0 - 8.7-63.8 HB3 GLU 125 - H ALA 102 far 0 100 0 - 9.1-16.7 HG LEU 122 - H ALA 402 far 0 99 0 - 9.2-68.5 HB VAL 104 - H ALA 402 far 0 71 0 - 9.8-60.7 Violated in 5 structures by 0.08 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 1 out of 12 assignments used, quality = 0.97: QG GLN 105 + H GLN 105 OK 97 98 100 99 2.2-3.6 2.1/1216=78, 3605=74...(12) HG2 GLU 85 - H GLN 105 far 7 100 8 - 3.8-16.3 HG2 GLN 101 - H GLN 105 far 4 89 5 - 3.5-7.8 HG2 GLU 76 - H GLN 405 far 2 100 3 - 4.8-45.5 QG GLN 105 - H GLN 405 far 0 98 0 - 5.6-40.1 HG2 GLU 85 - H GLN 405 far 0 100 0 - 6.5-56.3 HG2 GLU 81 - H GLN 105 far 0 68 0 - 6.7-24.9 HB2 PRO 98 - H GLN 405 far 0 99 0 - 7.1-67.1 HG2 GLN 101 - H GLN 405 far 0 89 0 - 7.1-60.3 HB2 PRO 98 - H GLN 105 far 0 99 0 - 7.7-11.7 HG2 GLU 114 - H GLN 105 far 0 100 0 - 8.5-13.7 HB2 PRO 58 - H GLN 105 far 0 100 0 - 9.3-16.7 Violated in 3 structures by 0.07 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 16 assignments used, quality = 0.96: QB GLN 105 + H GLN 105 OK 96 100 100 96 2.1-2.4 3603=66, 2.1/1215=49...(9) HG2 PRO 109 - H GLN 105 far 7 99 8 - 4.2-9.1 HB2 LEU 118 - H GLN 105 far 6 76 8 - 3.8-7.2 QB GLU 85 - H GLN 105 far 0 71 0 - 5.4-13.3 QB GLU 85 - H GLN 405 far 0 71 0 - 6.0-38.0 QB PRO 75 - H GLN 105 far 0 98 0 - 6.1-24.4 HB2 PRO 112 - H GLN 105 far 0 100 0 - 6.4-13.8 QB GLN 105 - H GLN 405 far 0 100 0 - 6.8-39.1 HG3 PRO 97 - H GLN 405 far 0 100 0 - 8.0-63.3 HG3 PRO 97 - H GLN 105 far 0 100 0 - 8.4-11.7 HG3 PRO 40 - H GLN 405 far 0 95 0 - 8.6-45.1 HB3 PRO 58 - H GLN 105 far 0 76 0 - 8.9-16.4 HG3 PRO 98 - H GLN 405 far 0 100 0 - 9.0-68.8 QB GLU 114 - H GLN 105 far 0 90 0 - 9.2-11.5 QB PRO 75 - H GLN 405 far 0 98 0 - 9.6-33.3 HG3 PRO 98 - H GLN 105 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 1 out of 13 assignments used, quality = 0.27: HG LEU 93 + H GLN 105 OK 27 99 40 67 2.7-7.1 2.1/3295=30...(5) HB2 ARG 103 - H GLN 105 far 15 99 15 - 4.3-5.3 HB2 GLU 81 - H GLN 105 far 2 97 3 - 4.7-24.5 QB GLU 76 - H GLN 405 far 2 96 3 - 4.4-31.3 QG PRO 75 - H GLN 105 far 0 90 0 - 5.5-22.6 HB2 PRO 109 - H GLN 105 far 0 96 0 - 6.1-11.2 HB3 PRO 98 - H GLN 405 far 0 93 0 - 7.1-67.2 HB3 PRO 98 - H GLN 105 far 0 93 0 - 7.5-11.8 QB GLN 82 - H GLN 405 far 0 100 0 - 8.0-34.6 QG PRO 75 - H GLN 405 far 0 90 0 - 8.6-33.0 QB GLN 82 - H GLN 105 far 0 100 0 - 9.3-18.9 QB GLU 76 - H GLN 105 far 0 96 0 - 9.8-26.2 QB ARG 70 - H GLN 405 far 0 73 0 - 10.0-29.7 Violated in 18 structures by 1.88 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 97 100 100 4.4-5.3 2.1/513=87, 3.7/495=60...(8) QB ALA 102 - H GLN 405 far 5 97 5 - 5.6-35.3 QB ALA 42 - H GLN 405 far 0 99 0 - 9.8-22.1 Violated in 19 structures by 0.58 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 16 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.7-2.9 3.7=69, 1.9/3577=51...(16) QG2 ILE 100 - H GLN 105 far 11 76 15 - 4.1-7.4 QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.9-9.9 QD1 ILE 100 - H GLN 105 far 0 100 0 - 6.3-8.9 QD2 LEU 122 - H GLN 105 far 0 98 0 - 6.8-11.4 QG1 VAL 77 - H GLN 405 far 0 68 0 - 6.8-19.8 QD2 LEU 86 - H GLN 105 far 0 95 0 - 7.0-13.6 QG2 VAL 77 - H GLN 405 far 0 98 0 - 7.4-18.9 QG2 ILE 100 - H GLN 405 far 0 76 0 - 7.7-32.7 QQG VAL 104 - H GLN 405 far 0 100 0 - 8.1-15.3 QD1 ILE 100 - H GLN 405 far 0 100 0 - 8.6-35.5 QD2 LEU 86 - H GLN 405 far 0 95 0 - 8.8-25.6 QG1 VAL 77 - H GLN 105 far 0 68 0 - 9.0-26.3 QD1 LEU 122 - H GLN 405 far 0 99 0 - 9.3-35.7 QG2 VAL 77 - H GLN 105 far 0 98 0 - 9.5-24.3 QD2 LEU 122 - H GLN 405 far 0 98 0 - 9.8-37.6 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.82: QD1 LEU 96 + H GLN 105 OK 82 99 83 100 4.1-11.9 3591/1219=86, 3359=80...(10) QD1 LEU 96 - H GLN 405 far 5 99 5 - 5.9-32.4 Violated in 16 structures by 0.90 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 9 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.5 2.9=100 HG2 GLN 101 - HE21 GLN 105 poor 13 97 25 54 2.4-10.3 3269/1342=15, ~1229=14...(7) HG2 GLU 85 - HE21 GLN 105 far 12 99 13 - 3.2-18.2 HG2 GLN 101 - HE21 GLN 405 far 5 97 5 - 1.9-62.2 QG GLN 105 - HE21 GLN 405 far 5 90 5 - 1.9-41.6 HB2 PRO 98 - HE21 GLN 105 far 2 92 3 - 3.6-10.2 HG2 GLU 76 - HE21 GLN 405 far 0 100 0 - 5.8-46.9 HB2 PRO 98 - HE21 GLN 405 far 0 92 0 - 7.4-69.1 HG2 GLU 85 - HE21 GLN 405 far 0 99 0 - 8.4-58.0 Violated in 2 structures by 0.02 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 15 assignments used, quality = 0.98: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-3.1 3.9=100 HB2 GLN 101 + HE21 GLN 105 OK 24 63 70 54 2.5-8.3 1229/1.7=27, ~1229=14...(6) QB GLN 105 - HE21 GLN 405 far 5 97 5 - 2.9-41.0 HG3 PRO 40 - HE21 GLN 405 far 3 68 5 - 4.9-46.8 HB2 GLN 101 - HE21 GLN 405 far 3 63 5 - 2.2-61.9 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 6.5-12.5 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.9-13.0 QB PRO 75 - HE21 GLN 105 far 0 100 0 - 7.0-27.3 HG3 PRO 98 - HE21 GLN 405 far 0 89 0 - 7.5-70.8 HG3 PRO 97 - HE21 GLN 405 far 0 92 0 - 7.6-65.5 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 8.3-12.9 HB2 GLU 125 - HE21 GLN 105 far 0 68 0 - 8.3-21.1 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 8.6-54.0 HB2 PRO 112 - HE21 GLN 105 far 0 95 0 - 9.3-16.8 HB3 PRO 38 - HE21 GLN 405 far 0 100 0 - 9.8-43.9 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.84: QB ALA 102 + HE21 GLN 105 OK 84 87 98 99 3.0-5.5 2.1/496=84, ~497=57...(7) QB ALA 42 - HE21 GLN 405 far 5 92 5 - 6.3-23.6 QB ALA 102 - HE21 GLN 405 far 4 87 5 - 4.2-36.9 QB ALA 115 - HE21 GLN 105 far 0 76 0 - 7.0-9.6 QB ALA 115 - HE21 GLN 405 far 0 76 0 - 7.5-29.5 Violated in 1 structures by 0.02 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 14 assignments used, quality = 0.68: QD1 LEU 93 + HE21 GLN 105 OK 68 89 78 99 2.0-7.7 1230/1.7=70, 2.1/1342=64...(10) QD2 LEU 118 - HE21 GLN 105 far 10 100 10 - 5.4-11.4 QD1 LEU 93 - HE21 GLN 405 far 4 89 5 - 4.3-33.0 QD1 LEU 118 - HE21 GLN 105 far 2 93 3 - 5.5-11.0 QG2 ILE 100 - HE21 GLN 105 far 2 87 3 - 5.8-8.7 HB3 LEU 96 - HE21 GLN 405 far 0 100 0 - 6.1-63.2 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 6.1-13.0 QG2 ILE 100 - HE21 GLN 405 far 0 87 0 - 6.2-34.5 QD2 LEU 86 - HE21 GLN 105 far 0 63 0 - 6.7-14.8 QG1 VAL 77 - HE21 GLN 405 far 0 92 0 - 7.0-20.3 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 7.4-14.3 QD2 LEU 86 - HE21 GLN 405 far 0 63 0 - 7.6-26.9 QG1 VAL 88 - HE21 GLN 405 far 0 97 0 - 7.9-29.6 QD2 LEU 118 - HE21 GLN 405 far 0 100 0 - 8.3-30.9 Violated in 6 structures by 0.64 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 10 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.4-3.8 4.0=100 QB PRO 75 - H GLY 106 far 12 100 13 - 5.2-24.5 HG2 PRO 109 - H GLY 106 lone 4 93 65 7 3.8-7.8 3404/524=6 HB2 LEU 118 - H GLY 106 lone 4 60 38 16 3.1-8.2 ~3937=10, ~3607=5 HG3 PRO 98 - H GLY 406 far 0 97 0 - 7.5-68.0 HB2 PRO 112 - H GLY 106 far 0 99 0 - 7.6-15.0 QB GLN 105 - H GLY 406 far 0 100 0 - 7.7-38.4 QB GLU 114 - H GLY 106 far 0 78 0 - 7.8-11.7 QB PRO 75 - H GLY 406 far 0 100 0 - 8.3-32.4 HG3 PRO 40 - H GLY 406 far 0 85 0 - 8.9-44.0 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 10 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 1.9-4.6 4.6=100 HG2 GLN 101 - H GLY 106 far 5 100 5 - 5.2-10.0 HG2 GLN 101 - H GLY 406 far 5 100 5 - 6.2-59.4 HG2 GLU 76 - H GLY 406 far 5 97 5 - 4.8-47.0 HG2 GLU 85 - H GLY 406 far 5 95 5 - 5.0-55.4 HB2 PRO 98 - H GLY 406 far 4 78 5 - 5.3-66.3 HG2 GLU 85 - H GLY 106 lone 1 95 23 4 4.1-17.6 460/3.6=2 QG GLN 105 - H GLY 406 far 0 76 0 - 7.0-39.3 HG2 GLU 114 - H GLY 106 far 0 95 0 - 7.6-12.9 HB2 PRO 98 - H GLY 106 far 0 78 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 9 assignments used, quality = 0.93: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.9=100 HG2 GLN 101 + HE22 GLN 105 OK 23 97 33 74 3.1-12.0 3.0/1229=29, 1.8/1229=22...(8) HG2 GLU 85 - HE22 GLN 105 poor 20 99 20 - 3.3-19.3 HG2 GLN 101 - HE22 GLN 405 far 5 97 5 - 2.4-61.6 HB2 PRO 98 - HE22 GLN 105 far 2 92 3 - 4.7-11.1 QG GLN 105 - HE22 GLN 405 far 2 90 3 - 2.4-41.1 HG2 GLU 76 - HE22 GLN 405 far 0 100 0 - 5.3-47.3 HB2 PRO 98 - HE22 GLN 405 far 0 92 0 - 7.5-68.5 HG2 GLU 85 - HE22 GLN 405 far 0 99 0 - 9.1-57.4 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 1 out of 13 assignments used, quality = 0.28: HB2 GLN 101 + HE22 GLN 105 OK 28 99 75 38 1.9-9.9 3.0/1228=15, 3.0/4100=12...(4) HG3 GLN 101 - HE22 GLN 105 poor 17 97 35 50 2.4-11.2 1.8/1228=19, 4100=18...(6) HB2 GLN 101 - HE22 GLN 405 far 5 99 5 - 2.8-61.3 HG3 GLN 101 - HE22 GLN 405 far 5 97 5 - 4.1-63.2 HB2 GLU 41 - HE22 GLN 405 far 5 96 5 - 3.0-48.8 HB3 PRO 97 - HE22 GLN 405 far 3 60 5 - 5.1-67.7 QB PRO 75 - HE22 GLN 105 far 0 71 0 - 7.7-28.6 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.7-11.9 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.1-15.6 QB GLU 99 - HE22 GLN 405 far 0 87 0 - 9.2-49.0 HB2 GLU 125 - HE22 GLN 105 far 0 100 0 - 9.6-22.6 QB PRO 75 - HE22 GLN 405 far 0 71 0 - 9.7-34.2 HB3 PRO 58 - HE22 GLN 405 far 0 97 0 - 9.8-60.6 Violated in 13 structures by 0.87 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 14 assignments used, quality = 0.68: QD1 LEU 93 + HE22 GLN 105 OK 68 89 78 100 1.8-8.8 1224/1.7=86, 2.1/1231=67...(10) HB3 LEU 96 - HE22 GLN 405 far 5 100 5 - 5.8-62.7 QD1 LEU 93 - HE22 GLN 405 far 4 89 5 - 3.8-32.5 HB3 LEU 96 - HE22 GLN 105 far 2 100 3 - 5.7-14.6 QG2 ILE 100 - HE22 GLN 105 far 2 87 3 - 6.0-9.9 QD2 LEU 86 - HE22 GLN 105 far 2 63 3 - 5.7-15.1 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 6.3-11.1 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 6.4-12.2 QG2 ILE 100 - HE22 GLN 405 far 0 87 0 - 6.5-34.0 QD2 LEU 86 - HE22 GLN 405 far 0 63 0 - 6.9-26.4 QG1 VAL 88 - HE22 GLN 405 far 0 97 0 - 6.9-29.2 QG1 VAL 77 - HE22 GLN 405 far 0 92 0 - 6.9-20.9 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 7.0-14.7 QD2 LEU 118 - HE22 GLN 405 far 0 100 0 - 7.8-30.4 Violated in 7 structures by 0.78 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.70: QD2 LEU 93 + HE22 GLN 105 OK 70 100 70 100 2.6-9.3 2.1/1230=83, 1342/1.7=77...(11) QD2 LEU 93 - HE22 GLN 405 far 5 100 5 - 5.4-32.4 QD1 LEU 89 - HE22 GLN 405 far 2 93 3 - 5.6-32.6 QD1 LEU 89 - HE22 GLN 105 lone 1 93 60 2 2.7-13.6 1342/1.7=1 QD1 LEU 45 - HE22 GLN 405 far 0 87 0 - 9.3-25.4 HG LEU 73 - HE22 GLN 405 far 0 97 0 - 9.3-50.2 Violated in 15 structures by 1.21 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 99 1.9-4.0 2.1/1233=76, 4.5=49...(14) QG GLN 82 - H GLN 407 far 5 95 5 - 3.0-32.6 HG2 GLU 81 - H GLN 107 far 0 92 0 - 6.4-24.8 QG GLN 82 - H GLN 107 far 0 95 0 - 7.7-17.6 HG2 GLU 81 - H GLN 407 far 0 92 0 - 8.5-51.2 Violated in 4 structures by 0.09 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 98 2.1-3.5 3.4=86, 2.1/1232=56...(8) HB VAL 88 - H GLN 107 far 0 100 0 - 6.6-16.7 HB2 LEU 87 - H GLN 107 far 0 100 0 - 9.6-18.1 QG GLU 99 - H GLN 107 far 0 92 0 - 9.7-13.7 HB2 LEU 87 - H GLN 407 far 0 100 0 - 9.8-46.8 HB VAL 88 - H GLN 407 far 0 100 0 - 10.0-51.9 Violated in 10 structures by 0.06 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 14 assignments used, quality = 0.00: HB2 PRO 109 - H GLN 107 poor 17 92 28 69 4.1-7.6 3.0/529=36, ~3616=13...(10) QB GLU 76 - H GLN 407 far 5 92 5 - 3.6-31.7 QB GLN 82 - H GLN 407 far 4 76 5 - 4.1-31.2 HG LEU 93 - H GLN 107 far 2 81 3 - 4.0-11.1 QG PRO 75 - H GLN 107 lone 0 97 35 1 3.1-21.2 HB VAL 104 - H GLN 107 far 0 97 0 - 5.2-6.5 HB2 ARG 103 - H GLN 107 far 0 83 0 - 5.5-8.6 HB3 PRO 98 - H GLN 407 far 0 95 0 - 5.9-63.7 QB GLU 76 - H GLN 107 far 0 92 0 - 6.4-26.1 QG PRO 75 - H GLN 407 far 0 97 0 - 6.4-31.2 QB ARG 70 - H GLN 407 far 0 100 0 - 6.5-30.3 HB3 GLN 101 - H GLN 407 far 0 71 0 - 7.3-58.0 QB GLN 82 - H GLN 107 far 0 76 0 - 7.5-18.9 HB3 GLN 101 - H GLN 107 far 0 71 0 - 9.4-11.1 Violated in 20 structures by 0.83 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 2 out of 15 assignments used, quality = 0.83: QQG VAL 104 + H GLN 107 OK 61 68 100 90 2.8-4.9 2.6/528=61, 3.7/509=36...(9) QD2 LEU 118 + H GLN 107 OK 57 89 65 99 3.1-6.4 3933/3.4=54...(16) QG1 VAL 77 - H GLN 107 far 0 100 0 - 5.7-26.3 QG2 VAL 77 - H GLN 407 far 0 96 0 - 5.9-21.5 QG1 VAL 88 - H GLN 107 far 0 98 0 - 5.9-14.4 QD1 LEU 122 - H GLN 107 far 0 60 0 - 6.2-11.7 QG1 VAL 77 - H GLN 407 far 0 100 0 - 6.2-23.4 QD2 LEU 86 - H GLN 107 far 0 99 0 - 6.2-14.1 QG2 ILE 100 - H GLN 107 far 0 100 0 - 6.6-9.9 QG2 VAL 77 - H GLN 107 far 0 96 0 - 6.7-24.2 QD2 LEU 86 - H GLN 407 far 0 99 0 - 6.9-22.4 QD1 ILE 100 - H GLN 107 far 0 87 0 - 8.2-11.7 QQG VAL 104 - H GLN 407 far 0 68 0 - 9.7-12.7 Violated in 5 structures by 0.02 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-3.5 2.7=100 QG GLN 82 - HE21 GLN 407 far 2 95 3 - 2.6-32.1 QG GLN 82 - HE21 GLN 107 far 0 95 0 - 6.2-18.0 HG2 GLU 81 - HE21 GLN 107 far 0 92 0 - 8.9-24.5 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 5 assignments used, quality = 0.00: HB VAL 88 - HE21 GLN 107 far 5 99 5 - 3.5-16.5 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 6.8-13.5 HB2 PRO 126 - HE21 GLN 107 far 0 87 0 - 7.4-24.5 HB2 LEU 87 - HE21 GLN 107 far 0 100 0 - 8.0-18.1 QG GLU 125 - HE21 GLN 107 far 0 68 0 - 8.1-16.2 Violated in 19 structures by 5.29 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 3 out of 17 assignments used, quality = 0.75: HB VAL 104 + HE21 GLN 107 OK 51 97 55 95 3.3-8.0 3.0/489=59, ~488=39...(10) HB2 PRO 109 + HE21 GLN 107 OK 35 92 53 72 2.0-8.8 3689/1240=25...(10) HB2 ARG 103 + HE21 GLN 107 OK 21 83 43 60 2.4-9.5 3.0/507=50, 1243/1.7=13...(4) QG PRO 75 - HE21 GLN 107 far 5 97 5 - 5.2-22.2 HG LEU 93 - HE21 GLN 107 far 4 81 5 - 3.9-12.6 QB GLN 82 - HE21 GLN 407 far 2 76 3 - 4.2-30.7 HB3 PRO 98 - HE21 GLN 407 far 0 95 0 - 5.8-63.0 QB GLU 76 - HE21 GLN 407 far 0 92 0 - 5.8-32.2 QB GLN 82 - HE21 GLN 107 far 0 76 0 - 5.9-19.3 QB GLU 76 - HE21 GLN 107 far 0 92 0 - 7.0-25.6 HB2 LEU 65 - HE21 GLN 107 far 0 60 0 - 7.5-17.5 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 8.2-24.6 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.4-13.8 QG PRO 75 - HE21 GLN 407 far 0 97 0 - 8.4-31.7 QB ARG 70 - HE21 GLN 407 far 0 100 0 - 8.6-31.2 HB3 GLN 101 - HE21 GLN 407 far 0 71 0 - 9.0-57.4 QB ARG 70 - HE21 GLN 107 far 0 100 0 - 9.7-19.8 Violated in 8 structures by 0.25 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 5 assignments used, quality = 0.80: HB3 LEU 118 + HE21 GLN 107 OK 80 97 83 100 3.0-8.5 3586/489=53, 3.2/1240=50...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.6-10.6 HG3 ARG 78 - HE21 GLN 407 far 0 76 0 - 8.2-43.2 HG3 ARG 78 - HE21 GLN 107 far 0 76 0 - 9.2-28.2 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 9.6-32.0 Violated in 10 structures by 0.62 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 14 assignments used, quality = 0.87: QD2 LEU 118 + HE21 GLN 107 OK 75 89 85 99 1.7-5.8 3934/2.7=55, 3914/1.7=46...(19) QQG VAL 104 + HE21 GLN 107 OK 49 68 75 96 1.7-6.0 2.6/489=51, ~488=35...(15) QG2 ILE 100 - HE21 GLN 107 far 10 100 10 - 4.0-10.4 QG1 VAL 88 - HE21 GLN 107 far 5 98 5 - 3.1-13.3 QD1 LEU 122 - HE21 GLN 107 far 5 60 8 - 4.4-10.2 QG2 VAL 77 - HE21 GLN 107 far 0 96 0 - 5.7-23.7 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 6.0-12.0 QG1 VAL 77 - HE21 GLN 107 far 0 100 0 - 6.2-25.7 QD2 LEU 86 - HE21 GLN 407 far 0 99 0 - 6.2-21.9 QG1 VAL 77 - HE21 GLN 407 far 0 100 0 - 6.4-24.2 QD2 LEU 86 - HE21 GLN 107 far 0 99 0 - 6.9-15.4 QG2 VAL 77 - HE21 GLN 407 far 0 96 0 - 7.1-22.3 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.0-16.1 QG2 ILE 100 - HE21 GLN 407 far 0 100 0 - 10.0-29.3 Violated in 0 structures by 0.00 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 88 - HE22 GLN 107 far 5 99 5 - 4.8-15.5 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 6.1-13.1 HB2 PRO 126 - HE22 GLN 107 far 0 87 0 - 7.1-23.9 QG GLU 125 - HE22 GLN 107 far 0 68 0 - 8.6-15.7 QG GLU 99 - HE22 GLN 407 far 0 99 0 - 8.7-42.8 HB2 LEU 87 - HE22 GLN 107 far 0 100 0 - 8.8-18.1 Violated in 20 structures by 4.83 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.1-3.4 2.7=100 QG GLN 82 - HE22 GLN 407 far 5 99 5 - 2.1-31.9 QB GLU 90 - HE22 GLN 107 far 0 87 0 - 6.8-16.8 QG GLN 82 - HE22 GLN 107 far 0 99 0 - 7.3-19.4 HG2 GLU 113 - HE22 GLN 107 far 0 96 0 - 8.7-16.3 QB GLU 90 - HE22 GLN 407 far 0 87 0 - 9.5-34.5 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 3 out of 17 assignments used, quality = 0.86: HB VAL 104 + HE22 GLN 107 OK 65 97 68 99 4.0-7.1 3.0/488=66, ~489=47...(11) HB2 PRO 109 + HE22 GLN 107 OK 47 92 63 81 1.7-7.5 3689/3914=37...(9) HB2 ARG 103 + HE22 GLN 107 OK 26 83 58 55 2.2-8.5 ~507=42, 1238/1.7=17...(4) QG PRO 75 - HE22 GLN 107 far 14 97 15 - 5.1-21.7 HG LEU 93 - HE22 GLN 107 far 6 81 8 - 5.0-12.5 HB3 PRO 98 - HE22 GLN 407 far 5 95 5 - 4.2-61.7 QB GLN 82 - HE22 GLN 407 far 4 76 5 - 4.0-31.5 QB GLU 76 - HE22 GLN 107 far 0 92 0 - 6.5-26.7 QB GLN 82 - HE22 GLN 107 far 0 76 0 - 6.6-19.2 QB GLU 76 - HE22 GLN 407 far 0 92 0 - 7.0-33.4 HB3 GLN 101 - HE22 GLN 407 far 0 71 0 - 7.6-56.2 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 7.6-23.9 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.7-12.4 HB2 LEU 65 - HE22 GLN 107 far 0 60 0 - 8.7-17.8 QB ARG 70 - HE22 GLN 407 far 0 100 0 - 9.3-31.7 QB ARG 70 - HE22 GLN 107 far 0 100 0 - 9.6-20.6 QG PRO 75 - HE22 GLN 407 far 0 97 0 - 9.7-32.2 Violated in 2 structures by 0.02 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 14 assignments used, quality = 0.98: QD2 LEU 118 + HE22 GLN 107 OK 96 97 100 100 1.9-4.5 3934/2.7=62, 3914=56...(16) QD1 LEU 118 + HE22 GLN 107 OK 57 63 93 98 1.7-5.8 2.1/3914=52, 3936/2.7=40...(14) QG2 ILE 100 - HE22 GLN 107 far 10 100 10 - 4.5-9.8 QG1 VAL 88 - HE22 GLN 107 far 5 100 5 - 4.4-12.9 QD1 ILE 100 - HE22 GLN 107 far 2 73 3 - 5.3-11.8 QG2 VAL 77 - HE22 GLN 107 far 0 87 0 - 6.3-23.8 QD2 LEU 86 - HE22 GLN 407 far 0 93 0 - 6.3-20.8 QG1 VAL 77 - HE22 GLN 107 far 0 100 0 - 6.4-25.8 QD2 LEU 86 - HE22 GLN 107 far 0 93 0 - 7.4-16.1 QG1 VAL 77 - HE22 GLN 407 far 0 100 0 - 7.6-24.4 QG2 VAL 77 - HE22 GLN 407 far 0 87 0 - 8.3-22.6 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.9-17.3 QG2 ILE 100 - HE22 GLN 407 far 0 100 0 - 9.7-28.3 QD1 ILE 100 - HE22 GLN 407 far 0 73 0 - 9.8-31.8 Violated in 2 structures by 0.06 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 7 assignments used, quality = 0.94: QG GLN 107 + H ARG 108 OK 94 95 100 100 2.0-4.7 4.9=97, 1232/491=78...(9) QG GLN 105 - H ARG 108 far 11 71 15 - 5.1-9.6 QG GLN 82 - H ARG 408 far 4 83 5 - 3.1-28.9 HG2 GLU 81 - H ARG 408 far 2 99 3 - 4.9-49.4 QG GLN 82 - H ARG 108 far 2 83 3 - 6.0-18.1 HG2 GLU 81 - H ARG 108 far 0 99 0 - 6.5-24.3 HG3 GLN 71 - H ARG 408 far 0 73 0 - 9.6-48.6 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: HB VAL 88 - H ARG 108 far 2 99 3 - 5.6-17.4 HB2 LEU 87 - H ARG 108 far 0 100 0 - 8.1-17.6 HB2 LEU 87 - H ARG 408 far 0 100 0 - 8.1-42.8 HB VAL 88 - H ARG 408 far 0 99 0 - 9.4-47.9 Violated in 20 structures by 5.91 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 12 assignments used, quality = 0.82: HG2 PRO 109 + H ARG 108 OK 82 83 100 99 4.2-6.0 2.3/501=91, 2.3/3709=75...(6) QB GLU 85 - H ARG 108 poor 20 100 20 - 4.2-14.8 QB GLU 114 - H ARG 108 far 7 96 8 - 5.7-9.1 QB GLU 85 - H ARG 408 far 5 100 5 - 4.8-31.1 QG GLU 90 - H ARG 108 far 5 93 5 - 4.0-18.4 HG3 MET 83 - H ARG 108 far 2 73 3 - 5.7-18.2 QG GLU 90 - H ARG 408 far 0 93 0 - 6.7-32.4 HG3 MET 83 - H ARG 408 far 0 73 0 - 6.8-44.2 HB2 PRO 112 - H ARG 108 far 0 63 0 - 7.1-14.9 HB2 LEU 118 - H ARG 108 far 0 100 0 - 7.9-10.7 QB GLU 67 - H ARG 408 far 0 100 0 - 9.1-33.0 QB GLN 71 - H ARG 408 far 0 92 0 - 10.0-33.6 Violated in 14 structures by 0.37 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 9 assignments used, quality = 0.00: HB2 ARG 74 - H ARG 408 far 5 100 5 - 2.4-48.9 HB3 GLU 81 - H ARG 108 far 2 85 3 - 5.5-24.3 HB3 PRO 112 - H ARG 108 far 0 96 0 - 5.9-14.6 HB3 GLU 81 - H ARG 408 far 0 85 0 - 6.2-48.6 HB2 ARG 74 - H ARG 108 far 0 100 0 - 6.8-25.2 HG LEU 118 - H ARG 108 far 0 93 0 - 7.2-9.9 HB2 LEU 93 - H ARG 108 far 0 97 0 - 7.5-16.0 HB3 ARG 103 - H ARG 108 far 0 100 0 - 8.6-11.7 HB3 GLU 113 - H ARG 108 far 0 100 0 - 9.4-14.3 Violated in 19 structures by 2.75 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 16 assignments used, quality = 0.96: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.3-3.5 3.9=100 HG3 PRO 109 + H ARG 108 OK 30 63 50 96 3.5-6.2 2.3/501=72, 1.8/1247=55...(6) HB3 ARG 74 - H ARG 408 far 6 81 8 - 2.1-49.4 QB ARG 48 - H ARG 108 far 5 99 5 - 5.1-22.0 QB LEU 84 - H ARG 108 far 4 81 5 - 3.0-17.6 QB LEU 84 - H ARG 408 far 4 81 5 - 3.3-29.1 QE MET 83 - H ARG 408 far 2 100 3 - 5.2-19.2 HG2 ARG 78 - H ARG 108 far 2 99 3 - 5.5-28.2 QE MET 83 - H ARG 108 far 0 100 0 - 6.3-16.7 HB3 ARG 74 - H ARG 108 far 0 81 0 - 6.6-25.2 HG LEU 86 - H ARG 108 far 0 60 0 - 6.7-16.5 HB2 LEU 86 - H ARG 108 far 0 96 0 - 6.9-15.8 QB ARG 48 - H ARG 408 far 0 99 0 - 7.3-30.0 HG2 ARG 78 - H ARG 408 far 0 99 0 - 7.7-45.4 HG LEU 86 - H ARG 408 far 0 60 0 - 8.2-43.2 HB3 GLU 41 - H ARG 108 far 0 85 0 - 8.9-29.5 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 8 assignments used, quality = 0.00: QG ARG 74 - H ARG 408 far 7 100 8 - 3.4-34.0 QG ARG 74 - H ARG 108 far 2 100 3 - 4.7-24.2 QG ARG 66 - H ARG 108 far 0 99 0 - 7.2-20.4 QG ARG 66 - H ARG 408 far 0 99 0 - 7.8-28.4 QB ALA 95 - H ARG 408 far 0 65 0 - 9.7-27.4 QB ALA 95 - H ARG 108 far 0 65 0 - 9.8-17.7 Violated in 19 structures by 3.16 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 14 assignments used, quality = 0.73: QD2 LEU 118 + H ARG 108 OK 59 100 60 99 5.2-7.4 3933/4.0=72, 3939/501=63...(7) QD1 LEU 118 + H ARG 108 OK 35 81 45 96 4.5-8.5 3935/4.0=60, 3940/501=58...(7) QG1 VAL 77 - H ARG 108 poor 20 99 20 - 3.1-26.4 QG2 VAL 77 - H ARG 108 poor 14 71 20 - 3.7-24.1 QD2 LEU 86 - H ARG 108 far 10 81 13 - 3.9-14.2 QD1 LEU 93 - H ARG 108 far 9 73 13 - 4.3-11.0 QG1 VAL 77 - H ARG 408 far 7 99 8 - 4.1-25.8 QG2 VAL 77 - H ARG 408 far 7 71 10 - 4.1-23.9 QG1 VAL 88 - H ARG 108 far 5 100 5 - 5.3-14.7 QD2 LEU 86 - H ARG 408 far 2 81 3 - 6.3-19.0 QG2 ILE 100 - H ARG 108 far 0 97 0 - 7.8-12.4 QG1 VAL 88 - H ARG 408 far 0 100 0 - 9.4-21.8 Violated in 17 structures by 0.80 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 2 out of 8 assignments used, quality = 0.96: HG2 GLU 114 + H GLY 110 OK 95 95 100 100 3.5-4.7 2.5/1254=93, 1.8/1253=90...(11) HG2 GLU 85 + H GLY 110 OK 22 95 25 92 3.8-23.3 2.5/3043=77, 3039/537=65 HG2 GLU 76 - H GLY 110 far 2 97 3 - 5.4-35.7 HG2 GLU 76 - H GLY 410 far 0 97 0 - 6.9-54.2 HG2 GLU 114 - H GLY 410 far 0 95 0 - 7.7-55.2 QG GLN 105 - H GLY 110 far 0 76 0 - 8.2-13.0 HG2 GLU 85 - H GLY 410 far 0 95 0 - 8.5-45.7 HG2 GLN 101 - H GLY 110 far 0 100 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 12 assignments used, quality = 0.54: HG3 GLU 114 + H GLY 110 OK 54 60 90 100 3.3-6.3 2.5/1254=85, 1.8/1252=55...(9) HG3 GLU 85 - H GLY 110 poor 20 87 23 - 3.7-22.7 HB2 LEU 89 - H GLY 110 far 7 71 10 - 5.2-20.9 HG3 GLU 113 - H GLY 110 far 4 89 5 - 4.2-11.6 HG3 GLU 81 - H GLY 110 far 2 81 3 - 6.1-28.0 HG3 GLU 81 - H GLY 410 far 0 81 0 - 7.0-44.8 HB2 LEU 89 - H GLY 410 far 0 71 0 - 7.2-45.8 HG3 GLU 113 - H GLY 410 far 0 89 0 - 7.8-52.0 HB2 MET 83 - H GLY 110 far 0 81 0 - 8.1-22.3 HB2 MET 83 - H GLY 410 far 0 81 0 - 8.1-46.5 HG3 GLU 114 - H GLY 410 far 0 60 0 - 8.5-55.3 HG3 GLU 85 - H GLY 410 far 0 87 0 - 9.6-46.4 Violated in 16 structures by 0.75 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 12 assignments used, quality = 0.97: QB GLU 114 + H GLY 110 OK 97 100 98 99 3.0-5.1 1260/537=63, 3856/560=47...(16) HG2 PRO 109 - H GLY 110 far 15 99 15 - 1.7-5.8 QB GLU 85 - H GLY 110 far 12 97 13 - 2.9-18.8 QB PRO 75 - H GLY 410 far 8 76 10 - 2.3-31.7 QG GLU 90 - H GLY 110 far 3 63 5 - 3.7-18.7 QB PRO 75 - H GLY 110 far 0 76 0 - 5.4-26.0 QB GLU 114 - H GLY 410 far 0 100 0 - 6.6-38.4 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.1-12.2 QB GLU 85 - H GLY 410 far 0 97 0 - 7.2-28.5 QB GLN 105 - H GLY 110 far 0 89 0 - 7.8-12.6 QG GLU 90 - H GLY 410 far 0 63 0 - 8.2-29.8 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.8-10.1 Violated in 18 structures by 0.46 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 12 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.7-4.5 2.3/560=89, 4.3=82...(12) HB2 ARG 74 - H GLY 110 far 7 99 8 - 4.1-29.9 HB3 GLU 81 - H GLY 110 far 3 68 5 - 4.6-28.5 HG LEU 118 - H GLY 110 far 0 81 0 - 6.2-10.2 HB3 GLU 113 - H GLY 110 far 0 100 0 - 6.3-10.0 HB2 ARG 74 - H GLY 410 far 0 99 0 - 6.7-51.9 HB3 GLU 81 - H GLY 410 far 0 68 0 - 6.8-45.8 HB2 LEU 93 - H GLY 110 far 0 89 0 - 7.2-16.8 HB3 ARG 103 - H GLY 110 far 0 100 0 - 7.8-15.6 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.2-9.7 HB3 GLU 113 - H GLY 410 far 0 100 0 - 8.2-53.7 HB3 PRO 112 - H GLY 410 far 0 100 0 - 9.9-47.3 Violated in 17 structures by 0.19 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 2 out of 18 assignments used, quality = 0.89: HG3 PRO 109 + H GLY 110 OK 80 81 100 100 1.8-5.0 2.3/1255=87, 3.8/560=81...(11) HB2 ARG 108 + H GLY 110 OK 46 99 90 51 3.4-7.2 3.0/561=25, 1262/537=20 HG2 ARG 78 - H GLY 110 far 12 100 13 - 5.1-32.0 QB LEU 84 - H GLY 110 far 7 93 8 - 5.5-22.0 HB3 ARG 74 - H GLY 110 far 6 63 10 - 5.2-29.7 HG2 ARG 78 - H GLY 410 far 5 100 5 - 5.3-48.3 HB2 LEU 86 - H GLY 110 far 5 100 5 - 4.5-17.0 QE MET 83 - H GLY 410 far 5 100 5 - 6.0-21.7 QB LEU 84 - H GLY 410 far 2 93 3 - 6.2-28.9 HB3 ARG 74 - H GLY 410 far 2 63 3 - 6.0-52.4 QE MET 83 - H GLY 110 far 0 100 0 - 6.5-20.2 HG2 ARG 70 - H GLY 110 far 0 71 0 - 6.7-29.0 QD LYS 80 - H GLY 110 far 0 63 0 - 8.4-24.5 QB ARG 48 - H GLY 110 far 0 95 0 - 8.8-19.9 HG3 ARG 103 - H GLY 110 far 0 68 0 - 8.9-17.8 HG2 ARG 70 - H GLY 410 far 0 71 0 - 9.2-53.8 Violated in 1 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 2 out of 15 assignments used, quality = 0.66: QD1 LEU 118 + H GLY 110 OK 44 81 58 96 5.2-8.2 3924/3693=65...(8) QD2 LEU 118 + H GLY 110 OK 40 100 40 99 3.7-7.7 3689/4.3=55, 3685/4.3=48...(10) QG2 VAL 77 - H GLY 110 poor 19 71 28 - 3.4-27.4 QD1 LEU 93 - H GLY 110 far 9 73 13 - 5.2-12.6 QD2 LEU 86 - H GLY 110 far 6 81 8 - 3.8-15.8 QG2 VAL 77 - H GLY 410 far 5 71 8 - 2.8-26.4 QG1 VAL 77 - H GLY 410 far 5 99 5 - 3.7-28.2 ?HB3 LEU 73 - H GLY 110 far 2 100 3 - 6.5-25.6 QG1 VAL 77 - H GLY 110 lone 2 99 25 8 2.4-29.8 3646/1256=7 QG1 VAL 88 - H GLY 110 far 0 100 0 - 7.0-19.4 QG2 ILE 100 - H GLY 110 far 0 97 0 - 8.1-15.9 QD1 LEU 93 - H GLY 410 far 0 73 0 - 8.1-22.6 QG1 VAL 88 - H GLY 410 far 0 100 0 - 8.2-20.9 QG2 ILE 100 - H GLY 410 far 0 97 0 - 8.5-24.3 Violated in 12 structures by 0.68 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 1 out of 8 assignments used, quality = 0.34: QD1 LEU 89 + H GLY 110 OK 34 99 35 98 2.5-19.5 3194/537=70, 3713/2.9=69...(4) QD2 LEU 93 - H GLY 110 far 7 97 8 - 5.3-14.5 QD1 LEU 89 - H GLY 410 far 5 99 5 - 3.6-22.8 HG LEU 73 - H GLY 110 far 0 89 0 - 7.0-23.7 QD2 LEU 93 - H GLY 410 far 0 97 0 - 8.3-22.3 HG LEU 73 - H GLY 410 far 0 89 0 - 9.0-46.9 Violated in 16 structures by 5.50 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.7-4.4 2.5/1260=88, 3868=76...(8) HG2 GLU 85 + H SER 111 OK 25 100 25 99 1.7-21.2 3039=69, 1.8/3036=67...(5) HG2 GLU 76 - H SER 111 far 0 100 0 - 5.9-33.4 HG2 GLU 114 - H SER 411 far 0 100 0 - 6.4-52.8 HG2 GLU 81 - H SER 111 far 0 68 0 - 6.5-25.6 HG2 GLU 81 - H SER 411 far 0 68 0 - 6.5-45.4 HG2 GLU 85 - H SER 411 far 0 100 0 - 6.9-47.0 HB2 PRO 58 - H SER 111 far 0 100 0 - 8.2-23.8 HG2 GLU 76 - H SER 411 far 0 100 0 - 8.9-51.9 QG GLN 105 - H SER 111 far 0 98 0 - 9.1-12.3 Violated in 2 structures by 0.02 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 1 out of 15 assignments used, quality = 0.98: QB GLU 114 + H SER 111 OK 98 100 100 98 2.8-4.6 3857=66, 1254/537=36...(14) HG2 PRO 109 - H SER 111 far 17 99 18 - 3.0-5.3 QB GLU 85 - H SER 111 far 17 97 18 - 2.3-16.8 QB PRO 75 - H SER 411 far 6 76 8 - 1.9-29.6 QB PRO 75 - H SER 111 far 0 76 0 - 4.9-24.8 QB GLU 114 - H SER 411 far 0 100 0 - 4.9-36.3 QG GLU 90 - H SER 111 far 0 63 0 - 5.0-16.1 HB2 LEU 118 - H SER 111 far 0 98 0 - 5.7-11.0 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.6-7.5 QB GLU 85 - H SER 411 far 0 97 0 - 7.2-29.6 QG GLU 90 - H SER 411 far 0 63 0 - 7.8-31.2 QB GLN 105 - H SER 111 far 0 89 0 - 7.9-11.5 QB GLU 67 - H SER 111 far 0 97 0 - 8.7-24.4 QB GLN 59 - H SER 411 far 0 100 0 - 9.4-35.7 QB GLN 71 - H SER 111 far 0 60 0 - 9.6-22.6 Violated in 19 structures by 0.71 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.99: HB3 PRO 109 + H SER 111 OK 99 100 100 99 2.2-4.3 2.3/553=67, 4.3/537=47...(14) QB ARG 66 - H SER 111 far 5 71 8 - 5.1-23.0 QB ARG 66 - H SER 411 far 0 71 0 - 5.7-31.1 HB3 PRO 112 - H SER 111 far 0 78 0 - 6.4-7.0 HB2 LYS 80 - H SER 111 far 0 95 0 - 8.4-21.9 HB3 PRO 109 - H SER 411 far 0 100 0 - 8.4-51.3 HG LEU 96 - H SER 111 far 0 96 0 - 9.5-22.1 QB ALA 61 - H SER 111 far 0 99 0 - 9.8-20.4 Violated in 15 structures by 0.25 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 2 out of 19 assignments used, quality = 0.88: HG3 PRO 109 + H SER 111 OK 80 81 100 99 2.8-4.4 2.3/1261=84, 3.8/553=62...(12) HB2 ARG 108 + H SER 111 OK 40 99 63 65 4.2-8.6 3.0/554=30, 1256/537=20...(6) QB LEU 84 - H SER 111 poor 13 93 30 48 4.6-20.2 8247/3194=33...(3) QE MET 83 - H SER 111 far 10 100 10 - 5.6-18.1 ?HB3 LEU 73 - H SER 111 poor 6 26 23 - 5.0-23.4 HG2 ARG 70 - H SER 111 far 5 71 8 - 5.1-27.5 HB2 LEU 86 - H SER 111 far 5 100 5 - 2.5-14.6 QB LEU 84 - H SER 411 far 5 93 5 - 4.2-27.7 QE MET 83 - H SER 411 far 2 100 3 - 4.9-19.7 HG2 ARG 78 - H SER 111 far 2 100 3 - 5.9-29.4 HB3 ARG 74 - H SER 411 far 0 63 0 - 6.2-50.1 HB3 ARG 74 - H SER 111 far 0 63 0 - 6.2-27.5 HG2 ARG 78 - H SER 411 far 0 100 0 - 7.1-45.9 HG2 ARG 70 - H SER 411 far 0 71 0 - 7.8-51.3 HB2 LEU 62 - H SER 111 far 0 89 0 - 8.3-25.6 HB2 LEU 62 - H SER 411 far 0 89 0 - 8.5-48.7 QD LYS 80 - H SER 111 far 0 63 0 - 8.7-22.2 HG3 ARG 103 - H SER 111 far 0 68 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.89: QB ALA 115 + H SER 111 OK 89 90 100 99 1.9-4.9 1284/566=74...(13) ?HB3 LEU 73 - H SER 111 poor 15 74 20 - 5.0-23.4 HG LEU 62 - H SER 111 far 0 63 0 - 6.9-23.7 HG LEU 62 - H SER 411 far 0 63 0 - 8.5-47.9 QB ALA 115 - H SER 411 far 0 90 0 - 9.0-22.7 Violated in 4 structures by 0.05 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.31: QD1 LEU 89 + H SER 111 OK 31 81 40 97 2.5-17.9 3194=52, 2.1/3199=48...(9) ?HB3 LEU 73 - H SER 111 far 5 98 5 - 5.0-23.4 QD1 LEU 89 - H SER 411 far 4 81 5 - 3.4-23.9 HG LEU 73 - H SER 111 far 2 100 3 - 4.7-21.6 QD2 LEU 93 - H SER 111 far 0 100 0 - 5.7-13.5 HG LEU 73 - H SER 411 far 0 100 0 - 8.4-44.4 QD2 LEU 93 - H SER 411 far 0 100 0 - 8.9-23.4 Violated in 16 structures by 5.05 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 2 out of 16 assignments used, quality = 0.51: QD2 LEU 118 + H SER 111 OK 32 100 33 98 4.4-7.1 3876/3863=57...(13) QD1 LEU 118 + H SER 111 OK 28 93 33 92 4.3-7.0 3924/553=52, 1286/566=27...(10) QG1 VAL 88 - H SER 111 poor 19 97 20 - 4.8-18.2 QG1 VAL 77 - H SER 111 far 7 92 8 - 3.6-27.7 QD1 LEU 93 - H SER 111 far 7 89 8 - 5.1-10.9 QD2 LEU 86 - H SER 111 far 5 63 8 - 2.3-13.8 QG1 VAL 77 - H SER 411 far 2 92 3 - 6.0-26.2 QG1 VAL 88 - H SER 411 far 0 97 0 - 6.7-20.1 QG2 ILE 100 - H SER 111 far 0 87 0 - 6.9-14.9 QD1 LEU 93 - H SER 411 far 0 89 0 - 8.1-23.7 QD2 LEU 86 - H SER 411 far 0 63 0 - 9.4-17.7 QG2 ILE 100 - H SER 411 far 0 87 0 - 9.6-24.9 HB3 LEU 96 - H SER 111 far 0 100 0 - 9.6-20.0 QD2 LEU 118 - H SER 411 far 0 100 0 - 9.8-23.3 Violated in 18 structures by 0.95 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.6-4.4 1.8/1267=79, 3.0/1268=69...(13) HB3 CYS 69 - H GLU 113 far 2 63 3 - 5.1-22.3 HG2 GLN 59 - H GLU 113 far 0 78 0 - 6.8-28.0 HG2 GLN 59 - H GLU 413 far 0 78 0 - 7.1-52.0 HB3 CYS 69 - H GLU 413 far 0 63 0 - 7.4-43.0 HG3 GLN 64 - H GLU 113 far 0 100 0 - 7.6-29.4 HG3 GLN 64 - H GLU 413 far 0 100 0 - 8.0-47.7 QB GLU 90 - H GLU 113 far 0 98 0 - 9.4-13.7 HG2 GLU 113 - H GLU 413 far 0 92 0 - 9.9-49.1 QB GLU 90 - H GLU 413 far 0 98 0 - 9.9-33.1 Violated in 9 structures by 0.14 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 2.5-4.3 1.8/1266=68, 3820=67...(11) HG3 GLU 81 - H GLU 113 far 0 99 0 - 6.1-24.1 HG3 GLU 67 - H GLU 113 far 0 65 0 - 7.2-30.0 HG3 GLU 67 - H GLU 413 far 0 65 0 - 8.5-48.5 HB2 MET 83 - H GLU 113 far 0 99 0 - 8.6-19.0 HG3 GLU 113 - H GLU 413 far 0 100 0 - 9.3-48.5 Violated in 11 structures by 0.31 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 97 2.1-2.9 1.8/3827=53, 4.1=47...(10) HB2 GLU 113 - H GLU 413 far 0 65 0 - 7.4-48.8 HG LEU 68 - H GLU 113 far 0 100 0 - 8.4-24.5 QB GLU 54 - H GLU 413 far 0 68 0 - 9.7-40.8 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 12 assignments used, quality = 0.99: HB3 GLU 113 + H GLU 113 OK 94 96 100 98 2.5-3.6 1.8/1268=67, 3827=54...(13) HB3 PRO 112 + H GLU 113 OK 91 100 100 91 3.6-4.3 3.0/549=39, 4.3=37...(16) HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.9-7.9 QB ALA 61 - H GLU 413 far 0 95 0 - 6.7-24.8 QB ALA 61 - H GLU 113 far 0 95 0 - 6.9-22.1 HB3 GLU 113 - H GLU 413 far 0 96 0 - 7.1-50.2 HB3 PRO 109 - H GLU 413 far 0 83 0 - 7.3-49.9 HG LEU 118 - H GLU 113 far 0 63 0 - 7.6-8.9 HB2 ARG 74 - H GLU 113 far 0 92 0 - 8.5-26.9 HB2 ARG 74 - H GLU 413 far 0 92 0 - 8.6-47.8 HB2 LEU 93 - H GLU 113 far 0 73 0 - 9.2-16.5 HG LEU 118 - H GLU 413 far 0 63 0 - 9.9-50.2 Violated in 11 structures by 0.10 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 115 + H GLU 113 OK 97 97 100 100 3.6-4.8 3.1/564=75, 1691/544=57...(16) HG LEU 62 + H GLU 113 OK 70 100 70 100 2.5-24.4 2.1/1274=77, 2.1/1275=61...(18) HG LEU 62 - H GLU 413 far 15 100 15 - 4.7-48.2 QB ALA 115 - H GLU 413 far 0 97 0 - 8.0-22.2 Violated in 2 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 4.1-6.0 1663=96, 3842/3.0=87...(13) HB2 LEU 73 - H GLU 113 far 0 100 0 - 6.9-22.2 QB ALA 116 - H GLU 413 far 0 97 0 - 8.4-25.4 HG3 GLN 91 - H GLU 413 far 0 81 0 - 9.0-47.5 HB2 LEU 73 - H GLU 413 far 0 100 0 - 9.4-44.9 HG3 GLN 91 - H GLU 113 far 0 81 0 - 9.5-21.1 Violated in 14 structures by 0.27 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 1 out of 9 assignments used, quality = 0.24: QQG VAL 104 + H GLU 113 OK 24 100 60 40 4.3-10.5 1278/535=19, 3582/564=12...(5) ?HB3 LEU 73 - H GLU 113 far 7 100 8 - 6.3-23.3 QD2 LEU 86 - H GLU 113 far 2 95 3 - 6.3-12.8 QG1 VAL 77 - H GLU 113 far 2 68 3 - 5.1-26.0 QG2 ILE 100 - H GLU 113 far 0 76 0 - 7.1-14.9 QG2 VAL 77 - H GLU 113 far 0 98 0 - 7.4-23.5 QQG VAL 104 - H GLU 413 far 0 100 0 - 9.2-10.0 QG2 VAL 77 - H GLU 413 far 0 98 0 - 9.4-22.7 Violated in 15 structures by 1.44 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 1 out of 10 assignments used, quality = 0.61: QD1 LEU 65 + H GLU 113 OK 61 93 68 96 3.8-19.3 3744/3.6=53...(10) QD1 LEU 65 - H GLU 413 far 14 93 15 - 4.7-21.6 QD1 LEU 84 - H GLU 113 poor 14 63 48 47 4.7-18.6 8314/3812=23...(7) QD1 LEU 87 - H GLU 113 poor 10 63 38 44 5.2-14.2 3793/4.3=14, 3795/4.3=12...(7) ?HB3 LEU 73 - H GLU 113 far 7 97 8 - 6.3-23.3 QD1 LEU 87 - H GLU 413 far 3 63 5 - 6.0-20.3 HG LEU 73 - H GLU 113 far 2 73 3 - 6.5-21.6 QD1 LEU 84 - H GLU 413 far 0 63 0 - 7.6-19.5 HG LEU 73 - H GLU 413 far 0 73 0 - 9.5-43.0 Violated in 14 structures by 2.48 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.85: QD1 LEU 62 + H GLU 113 OK 85 100 85 100 2.6-20.1 3837/3.0=77, 2307=77...(23) QD1 LEU 62 - H GLU 413 far 15 100 15 - 2.9-23.3 Violated in 3 structures by 2.15 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 6 assignments used, quality = 0.83: QD2 LEU 62 + H GLU 113 OK 83 98 85 100 2.7-19.0 2.1/1274=80, 8210/4.3=64...(25) QD1 LEU 73 - H GLU 113 poor 16 93 35 50 4.7-18.0 3751/4.3=16, 3746/3.6=11...(8) QD2 LEU 62 - H GLU 413 far 15 98 15 - 3.6-22.3 ?HB3 LEU 73 - H GLU 113 far 1 41 3 - 6.3-23.3 QD1 LEU 73 - H GLU 413 far 0 93 0 - 7.8-20.0 Violated in 5 structures by 1.94 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 10 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.8-4.1 2.5/1277=70, 3869=68...(10) HG2 GLU 114 - H GLU 414 far 4 78 5 - 4.3-53.4 HG2 GLU 85 - H GLU 114 far 0 78 0 - 5.4-21.5 QG GLN 107 - H GLU 114 far 0 68 0 - 5.4-10.8 HG2 GLU 76 - H GLU 114 far 0 71 0 - 5.5-34.0 HG2 GLU 81 - H GLU 114 far 0 100 0 - 6.4-26.4 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.2-24.7 HB2 PRO 58 - H GLU 414 far 0 85 0 - 7.3-53.2 HG2 GLU 85 - H GLU 414 far 0 78 0 - 8.2-49.1 QG GLN 107 - H GLU 414 far 0 68 0 - 9.0-34.1 Violated in 10 structures by 0.30 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 18 assignments used, quality = 0.88: QB GLU 114 + H GLU 114 OK 88 90 100 98 2.1-2.9 3.5=59, 2.5/1276=44...(15) QB GLU 114 - H GLU 414 far 5 90 5 - 1.9-36.7 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.7-6.5 QB GLN 59 - H GLU 414 far 0 96 0 - 5.0-38.3 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.0-7.7 QB GLU 85 - H GLU 114 far 0 71 0 - 5.3-17.0 HB2 LEU 118 - H GLU 114 far 0 76 0 - 5.8-10.3 QB GLN 59 - H GLU 114 far 0 96 0 - 6.0-26.8 QB PRO 75 - H GLU 414 far 0 98 0 - 6.2-29.7 QB GLU 67 - H GLU 114 far 0 73 0 - 6.5-26.8 HB3 PRO 58 - H GLU 414 far 0 76 0 - 7.8-53.4 HB3 PRO 58 - H GLU 114 far 0 76 0 - 8.1-24.6 QB PRO 75 - H GLU 114 far 0 98 0 - 8.5-27.3 HB2 PRO 112 - H GLU 414 far 0 100 0 - 8.5-46.2 HG2 PRO 109 - H GLU 414 far 0 99 0 - 8.6-49.5 QB GLU 85 - H GLU 414 far 0 71 0 - 9.7-31.6 QB GLU 67 - H GLU 414 far 0 73 0 - 9.7-35.0 HB2 GLU 60 - H GLU 414 far 0 63 0 - 9.8-54.4 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 1 out of 15 assignments used, quality = 0.22: QD2 LEU 118 + H GLU 114 OK 22 89 25 97 4.9-7.4 3876/3864=67...(12) QG1 VAL 88 - H GLU 114 far 17 98 18 - 5.6-20.0 QQG VAL 104 - H GLU 114 poor 17 68 50 50 5.3-10.1 1272/535=34...(5) QG1 VAL 77 - H GLU 114 far 5 100 5 - 4.5-27.8 QD2 LEU 86 - H GLU 114 far 2 99 3 - 4.7-14.7 QG1 VAL 88 - H GLU 414 far 2 98 3 - 6.0-21.7 QD2 LEU 118 - H GLU 414 far 0 89 0 - 6.6-25.1 QG2 VAL 77 - H GLU 114 far 0 96 0 - 7.0-25.3 QG2 ILE 100 - H GLU 114 far 0 100 0 - 7.8-14.8 QG2 VAL 77 - H GLU 414 far 0 96 0 - 8.1-24.3 QG1 VAL 77 - H GLU 414 far 0 100 0 - 8.7-26.1 QQG VAL 104 - H GLU 414 far 0 68 0 - 8.8-09.8 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.7-12.6 QD1 ILE 100 - H GLU 114 far 0 87 0 - 9.9-16.3 Violated in 20 structures by 1.78 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 - 5.0-18.4 QD2 LEU 89 - H GLU 414 far 8 76 10 - 4.8-27.0 QD1 LEU 84 - H GLU 114 far 2 81 3 - 6.0-19.9 QD1 LEU 65 - H GLU 114 far 0 99 0 - 6.3-19.7 QD1 LEU 65 - H GLU 414 far 0 99 0 - 6.6-21.8 QD1 LEU 87 - H GLU 114 far 0 81 0 - 6.7-15.5 QD1 LEU 87 - H GLU 414 far 0 81 0 - 7.7-19.9 QD1 LEU 84 - H GLU 414 far 0 81 0 - 8.1-21.3 Violated in 20 structures by 1.20 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 2 out of 14 assignments used, quality = 0.93: HB3 GLU 113 + H GLU 114 OK 91 100 100 91 2.0-3.7 3827/535=40, 4.6=40...(6) HB3 PRO 109 + H GLU 114 OK 28 65 55 77 3.9-5.9 1283/534=33, 1255/539=23...(10) HB3 GLU 113 - H GLU 414 far 5 100 5 - 4.6-52.3 HB3 GLU 81 - H GLU 114 far 0 68 0 - 4.9-26.6 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.5-6.7 HG LEU 118 - H GLU 114 far 0 81 0 - 6.4-7.9 HB3 PRO 109 - H GLU 414 far 0 65 0 - 6.4-51.8 HB2 ARG 74 - H GLU 114 far 0 99 0 - 8.1-28.9 QB ALA 61 - H GLU 414 far 0 83 0 - 8.7-25.7 QB ALA 61 - H GLU 114 far 0 83 0 - 8.9-22.1 HB2 ARG 74 - H GLU 414 far 0 99 0 - 9.2-50.2 HG LEU 118 - H GLU 414 far 0 81 0 - 9.3-51.8 HB3 PRO 112 - H GLU 414 far 0 100 0 - 9.4-45.5 HB3 ARG 103 - H GLU 114 far 0 100 0 - 9.7-14.7 Violated in 4 structures by 0.04 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 9 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.4-4.2 3870=83, 2.5/3859=76...(15) HG2 GLU 85 - H ALA 115 far 7 92 8 - 4.7-19.8 HB2 PRO 58 - H ALA 115 far 0 96 0 - 5.9-22.5 HB2 PRO 58 - H ALA 415 far 0 96 0 - 6.2-53.8 HG2 GLU 85 - H ALA 415 far 0 92 0 - 6.2-51.1 HG2 GLU 114 - H ALA 415 far 0 92 0 - 6.5-52.1 HG2 GLU 76 - H ALA 115 far 0 87 0 - 7.4-32.8 HG2 GLU 81 - H ALA 115 far 0 96 0 - 8.6-25.5 QG GLN 105 - H ALA 115 far 0 100 0 - 8.9-12.3 Violated in 3 structures by 0.01 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 13 assignments used, quality = 0.99: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.6-3.1 3859=65, 1277/534=53...(20) HG2 PRO 109 + H ALA 115 OK 55 100 58 96 3.3-6.0 2.3/3704=46, 2.3/1283=39...(17) QB GLU 114 - H ALA 415 far 5 98 5 - 4.3-35.5 HB2 LEU 118 - H ALA 115 far 2 90 3 - 4.0-7.8 QB GLU 85 - H ALA 115 far 2 87 3 - 4.6-15.5 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.9-6.6 QB GLN 59 - H ALA 415 far 0 100 0 - 5.6-38.8 QB PRO 75 - H ALA 415 far 0 90 0 - 6.0-28.8 QB GLN 59 - H ALA 115 far 0 100 0 - 6.2-24.9 QB GLU 85 - H ALA 415 far 0 87 0 - 7.9-33.3 QB GLU 67 - H ALA 115 far 0 89 0 - 8.1-25.4 QB GLN 105 - H ALA 115 far 0 97 0 - 8.7-11.6 QB PRO 75 - H ALA 115 far 0 90 0 - 8.9-26.3 Violated in 0 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 2 out of 12 assignments used, quality = 0.96: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.5-4.4 1.8/3704=63, 2.3/573=44...(21) HB3 GLU 113 + H ALA 115 OK 31 85 50 73 4.3-5.7 1280/534=37, 4.1/564=33...(5) HB3 GLU 113 - H ALA 415 far 0 85 0 - 5.0-50.8 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.2-6.7 HB3 ARG 103 - H ALA 115 far 0 89 0 - 6.9-12.3 QB ALA 61 - H ALA 115 far 0 99 0 - 8.3-20.3 QB ALA 61 - H ALA 415 far 0 99 0 - 8.6-26.3 HG LEU 96 - H ALA 115 far 0 71 0 - 8.8-19.3 HB3 PRO 109 - H ALA 415 far 0 95 0 - 8.9-50.4 HB2 ARG 74 - H ALA 115 far 0 78 0 - 9.2-27.8 HG LEU 96 - H ALA 415 far 0 71 0 - 9.7-55.4 HB2 ARG 74 - H ALA 415 far 0 78 0 - 9.8-48.6 Violated in 8 structures by 0.12 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.88: QB ALA 115 + H ALA 115 OK 88 90 100 97 2.0-2.2 3.1=78, 1691/565=31...(18) HG LEU 62 - H ALA 115 far 6 63 10 - 4.0-22.7 HG LEU 62 - H ALA 415 far 0 63 0 - 5.0-50.7 QB ALA 115 - H ALA 415 far 0 90 0 - 8.8-24.2 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 4 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 99 4.0-4.3 3.0/565=67, 4.7/1284=43...(14) QB ALA 116 - H ALA 415 far 0 89 0 - 8.3-27.5 HB2 LEU 73 - H ALA 115 far 0 99 0 - 8.6-22.9 Violated in 20 structures by 0.38 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 2 out of 16 assignments used, quality = 0.99: QD2 LEU 118 + H ALA 115 OK 95 100 95 100 3.4-5.7 3876/3865=49, 3917=48...(25) QD1 LEU 118 + H ALA 115 OK 80 81 100 99 3.6-5.0 3942/3.0=51, 2.1/3917=35...(23) QG1 VAL 88 - H ALA 115 far 7 100 8 - 5.0-18.5 QD1 LEU 93 - H ALA 115 far 6 73 8 - 4.7-10.3 QG1 VAL 77 - H ALA 115 far 2 99 3 - 5.5-26.9 QD2 LEU 86 - H ALA 115 far 2 81 3 - 5.4-14.2 QG2 ILE 100 - H ALA 115 far 0 97 0 - 5.8-12.9 QG1 VAL 88 - H ALA 415 far 0 100 0 - 6.2-23.4 QD1 LEU 93 - H ALA 415 far 0 73 0 - 7.1-27.0 QG2 VAL 77 - H ALA 115 far 0 71 0 - 7.9-24.5 QG2 VAL 77 - H ALA 415 far 0 71 0 - 8.2-23.3 QG2 ILE 100 - H ALA 415 far 0 97 0 - 8.6-28.2 QG1 VAL 77 - H ALA 415 far 0 99 0 - 8.6-25.0 QD2 LEU 118 - H ALA 415 far 0 100 0 - 8.7-25.6 HB3 LEU 96 - H ALA 115 far 0 98 0 - 9.2-17.1 Violated in 6 structures by 0.06 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 89 - H ALA 115 poor 18 76 28 84 3.5-16.8 1680/3.1=69, 3199/566=25...(5) QD2 LEU 89 - H ALA 415 far 8 76 10 - 3.8-28.7 QD1 LEU 84 - H ALA 115 far 0 81 0 - 5.8-18.8 QD1 LEU 65 - H ALA 115 far 0 99 0 - 6.2-18.1 QD1 LEU 65 - H ALA 415 far 0 99 0 - 6.4-22.9 QD1 LEU 87 - H ALA 115 far 0 81 0 - 7.4-14.4 QD1 LEU 84 - H ALA 415 far 0 81 0 - 7.5-20.1 QD1 LEU 87 - H ALA 415 far 0 81 0 - 8.7-21.6 Violated in 17 structures by 1.59 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.85: QD1 LEU 62 + H ALA 115 OK 85 100 85 100 3.1-19.1 8310=99, 8301/1285=76...(16) QD1 LEU 62 - H ALA 415 far 15 100 15 - 3.3-25.3 Violated in 3 structures by 1.99 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.68: HB2 ASP 120 + H ALA 117 OK 68 73 95 98 4.7-6.2 1492/2.9=61, ~1485=58...(5) QB TYR 52 - H ALA 417 far 0 100 0 - 9.3-39.1 QB TYR 52 - H ALA 117 far 0 100 0 - 9.6-18.7 Violated in 20 structures by 0.83 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 2 out of 8 assignments used, quality = 0.85: HB2 PRO 58 + H ALA 117 OK 73 100 75 98 4.8-22.3 2132/1294=76...(6) HG2 GLU 114 + H ALA 117 OK 43 99 48 91 4.7-7.7 4.1/577=70, 2.5/1292=57...(4) HB2 PRO 58 - H ALA 417 far 10 100 10 - 4.7-58.1 HG2 GLU 85 - H ALA 417 far 0 99 0 - 7.5-54.0 HG2 GLU 85 - H ALA 117 far 0 99 0 - 8.4-19.6 HG2 GLU 114 - H ALA 417 far 0 99 0 - 8.5-53.6 QG GLN 105 - H ALA 117 far 0 100 0 - 9.5-13.5 HG2 GLU 60 - H ALA 117 far 0 99 0 - 9.6-29.7 Violated in 14 structures by 0.57 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 1 out of 12 assignments used, quality = 0.20: HB VAL 119 + H ALA 117 OK 20 60 38 90 5.2-7.4 2.1/1298=70, 3960/3.6=41...(5) HG3 GLU 114 - H ALA 117 poor 17 60 28 - 3.9-7.7 HG2 PRO 58 - H ALA 117 far 12 83 15 - 5.6-23.4 HG2 PRO 58 - H ALA 417 far 2 83 3 - 5.8-60.5 HG3 GLU 113 - H ALA 417 far 0 89 0 - 6.0-50.8 QG GLU 54 - H ALA 417 far 0 76 0 - 6.4-46.4 HG3 GLU 113 - H ALA 117 far 0 89 0 - 6.8-9.3 HB2 LEU 89 - H ALA 417 far 0 71 0 - 7.4-53.9 HG3 GLU 85 - H ALA 417 far 0 87 0 - 8.1-54.7 HB2 LEU 89 - H ALA 117 far 0 71 0 - 9.3-17.8 HG3 GLU 85 - H ALA 117 far 0 87 0 - 9.5-19.5 HG3 GLU 114 - H ALA 417 far 0 60 0 - 9.6-53.8 Violated in 20 structures by 1.80 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 2 out of 10 assignments used, quality = 0.85: QB GLU 114 + H ALA 117 OK 80 96 88 95 4.4-5.6 2.5/577=73, 3860/533=40...(9) HB2 LEU 118 + H ALA 117 OK 26 100 28 96 4.0-6.0 1303/574=77, 3.0/1293=56...(6) QB GLN 59 - H ALA 117 poor 16 90 25 69 4.5-24.9 8137/1294=58...(4) HG2 PRO 109 - H ALA 117 far 10 83 13 - 5.4-8.2 QB GLN 59 - H ALA 417 far 5 90 5 - 4.9-42.6 QB GLU 114 - H ALA 417 far 0 96 0 - 6.6-37.7 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.2-9.0 QB GLU 85 - H ALA 117 far 0 100 0 - 8.0-15.8 QB GLU 85 - H ALA 417 far 0 100 0 - 8.8-35.8 HG3 PRO 97 - H ALA 117 far 0 68 0 - 9.4-16.1 Violated in 19 structures by 0.67 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 9 assignments used, quality = 0.94: HG LEU 118 + H ALA 117 OK 94 99 98 97 3.2-3.9 3912/574=79, 2.1/1297=43...(8) HB3 GLU 113 - H ALA 417 far 5 98 5 - 4.4-53.5 HB3 ARG 103 - H ALA 117 far 2 97 3 - 5.7-11.3 HB3 GLU 113 - H ALA 117 far 0 98 0 - 6.2-7.6 HG LEU 122 - H ALA 117 far 0 99 0 - 7.9-10.1 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.9-9.6 HB2 LEU 93 - H ALA 117 far 0 100 0 - 8.4-14.6 HB3 GLU 125 - H ALA 117 far 0 99 0 - 8.9-16.6 HB3 GLU 81 - H ALA 117 far 0 96 0 - 10.0-26.7 Violated in 1 structures by 0.08 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 99 2.7-3.0 1659=90, 981/533=49...(13) QB ALA 116 - H ALA 417 far 0 100 0 - 7.4-31.0 Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 115 + H ALA 117 OK 97 100 100 97 3.9-4.5 1691/533=59, 4.7/1294=40...(12) HG LEU 62 - H ALA 417 far 0 99 0 - 5.6-55.0 HG LEU 62 - H ALA 117 far 0 99 0 - 5.7-23.6 QB ALA 115 - H ALA 417 far 0 100 0 - 9.8-27.8 Violated in 20 structures by 0.52 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.1 1695=100, 1694/574=44...(8) QB ALA 63 - H ALA 117 far 0 71 0 - 7.2-24.7 QB ALA 117 - H ALA 417 far 0 100 0 - 7.4-32.9 QB ALA 63 - H ALA 417 far 0 71 0 - 8.8-29.2 HB2 LEU 96 - H ALA 117 far 0 83 0 - 9.6-17.6 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 12 assignments used, quality = 0.97: QD2 LEU 118 + H ALA 117 OK 93 97 98 99 2.8-5.1 3916/574=82, 2.1/1293=76...(9) QD1 LEU 118 + H ALA 117 OK 59 63 100 94 2.9-5.0 2.1/1293=76, 4.9/574=59...(8) QG2 ILE 100 - H ALA 117 poor 20 100 20 - 5.4-11.6 QD1 ILE 100 - H ALA 117 far 0 73 0 - 6.4-13.3 QD1 ILE 100 - H ALA 417 far 0 73 0 - 7.8-33.7 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.8-19.3 QD2 LEU 86 - H ALA 117 far 0 93 0 - 8.4-16.8 QG1 VAL 88 - H ALA 417 far 0 100 0 - 8.7-25.7 QG2 ILE 100 - H ALA 417 far 0 100 0 - 8.8-30.5 QG1 VAL 77 - H ALA 117 far 0 100 0 - 8.8-27.3 HB3 LEU 96 - H ALA 117 far 0 90 0 - 9.4-16.8 QD2 LEU 118 - H ALA 417 far 0 97 0 - 9.6-29.1 Violated in 1 structures by 0.02 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.58: QG1 VAL 119 + H ALA 117 OK 58 65 93 96 4.1-6.2 2.1/1291=77, 8239/574=52...(6) QG2 VAL 88 - H ALA 117 far 0 98 0 - 7.4-18.6 QG2 VAL 88 - H ALA 417 far 0 98 0 - 8.4-25.6 Violated in 15 structures by 0.45 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + H ALA 117 OK 85 100 85 100 3.9-18.9 1619/1294=95, 978/533=75...(11) QD1 LEU 62 - H ALA 417 far 15 100 15 - 4.1-28.7 Violated in 3 structures by 2.10 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 18 assignments used, quality = 0.96: QB ARG 123 + H ARG 123 OK 93 96 100 97 2.2-2.8 3.5=60, 2.5/3565=32...(15) HG LEU 122 + H ARG 123 OK 47 65 83 86 1.9-4.6 3.0/1884=24, 4.3/3985=24...(13) HG LEU 118 - H LEU 118 poor 19 24 100 77 1.6-1.9 4.8=23, 528/3.0=19...(10) HB3 GLU 125 - H ARG 123 far 3 68 5 - 3.5-7.9 HB VAL 104 - H LEU 118 far 0 46 0 - 4.6-9.0 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.7-7.2 HG LEU 122 - H LEU 118 far 0 24 0 - 5.5-8.8 HG LEU 118 - H ARG 123 far 0 65 0 - 6.4-9.6 HB3 PRO 126 - H LEU 118 far 0 33 0 - 7.3-20.2 HB3 PRO 126 - H ARG 123 far 0 83 0 - 7.4-12.3 HB VAL 104 - H ARG 123 far 0 100 0 - 7.6-12.9 HB3 GLU 125 - H LEU 118 far 0 26 0 - 7.7-14.6 HB3 PRO 98 - H ARG 423 far 0 65 0 - 7.9-74.0 QB ARG 123 - H LEU 118 far 0 41 0 - 8.0-10.2 QB GLU 76 - H LEU 418 far 0 22 0 - 8.9-34.1 QG PRO 75 - H LEU 418 far 0 27 0 - 9.5-32.3 HB3 GLN 101 - H ARG 123 far 0 97 0 - 9.6-13.9 QB ARG 123 - H ARG 423 far 0 96 0 - 9.6-55.9 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 15 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 99 100 100 99 1.8-3.7 2.5/4048=52, 1231/2.9=48...(13) HB2 LEU 122 + H ARG 123 OK 69 73 100 94 2.3-4.0 3.0/3985=43, 4.5=36...(14) HB3 ARG 124 - H ARG 123 poor 14 71 20 - 4.2-6.7 HG2 ARG 103 - H LEU 118 far 0 43 0 - 4.9-11.0 HB ILE 100 - H ARG 123 far 0 98 0 - 5.0-12.8 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.6-10.4 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.8-7.3 HB ILE 100 - H ARG 423 far 0 98 0 - 6.4-68.6 HB ILE 100 - H LEU 118 far 0 43 0 - 6.7-13.0 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.6-11.5 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.2-13.6 HB ILE 100 - H LEU 418 far 0 43 0 - 9.4-60.6 HG2 ARG 123 - H ARG 423 far 0 100 0 - 9.7-72.7 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.8-11.3 HG3 PRO 112 - H LEU 418 far 0 46 0 - 10.0-49.7 Violated in 5 structures by 0.04 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 3 out of 20 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 123 OK 98 99 100 99 3.6-4.3 3995/593=54, 4014/4.5=44...(17) QD2 LEU 122 + H ARG 123 OK 98 98 100 99 2.7-4.6 3991/593=47, 3079/609=47...(17) QD1 ILE 100 + H ARG 123 OK 52 100 68 76 2.6-9.6 2729/612=34, 3484/2.9=20...(11) QQG VAL 104 - H LEU 118 poor 15 46 33 - 3.1-7.1 QG2 ILE 100 - H ARG 123 far 13 76 18 - 3.7-10.7 QD1 LEU 122 - H LEU 118 poor 10 44 23 - 4.4-6.9 QG2 ILE 100 - H LEU 118 poor 9 29 30 - 3.7-9.7 QD1 ILE 100 - H LEU 118 far 3 46 8 - 4.1-11.3 QD1 ILE 100 - H ARG 423 far 2 100 3 - 4.0-41.4 QG2 ILE 100 - H ARG 423 far 2 76 3 - 4.0-38.4 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.9-10.5 QD1 ILE 100 - H LEU 418 far 0 46 0 - 6.3-34.8 QD2 LEU 122 - H ARG 423 far 0 98 0 - 6.4-43.7 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.5-9.0 QG2 ILE 100 - H LEU 418 far 0 29 0 - 7.4-31.8 QD1 LEU 122 - H ARG 423 far 0 99 0 - 7.8-41.7 QD2 LEU 86 - H LEU 118 far 0 40 0 - 8.8-16.9 QG1 VAL 77 - H LEU 118 far 0 26 0 - 8.9-26.3 QQG VAL 104 - H LEU 418 far 0 46 0 - 9.8-14.5 QG1 VAL 77 - H LEU 418 far 0 26 0 - 10.0-25.9 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 21 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.1-3.4 4.1=57, 3.0/3912=48...(14) HG3 PRO 97 - H ARG 123 far 3 34 8 - 3.9-13.0 HG2 PRO 109 - H LEU 118 far 2 95 3 - 4.8-7.9 QB GLU 114 - H LEU 118 far 0 100 0 - 5.0-7.4 HB2 LEU 118 - H ARG 123 far 0 46 0 - 5.9-8.5 QB GLN 105 - H LEU 118 far 0 73 0 - 6.0-10.7 HG3 PRO 97 - H ARG 423 far 0 34 0 - 6.0-70.1 HG3 PRO 98 - H ARG 423 far 0 36 0 - 6.3-75.6 QB GLN 59 - H LEU 118 far 0 98 0 - 6.8-23.4 QB GLU 85 - H LEU 418 far 0 100 0 - 7.3-37.0 QB GLN 59 - H LEU 418 far 0 98 0 - 7.3-42.9 HG3 PRO 97 - H LEU 118 far 0 85 0 - 7.6-13.8 HG3 PRO 98 - H ARG 123 far 0 36 0 - 7.9-15.2 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.0-10.2 QB GLU 85 - H LEU 118 far 0 100 0 - 8.3-14.9 QB GLU 114 - H LEU 418 far 0 100 0 - 8.5-37.9 QB GLN 105 - H ARG 123 far 0 28 0 - 8.7-14.9 QB PRO 75 - H LEU 418 far 0 57 0 - 9.9-32.5 QG GLU 90 - H LEU 118 far 0 81 0 - 9.9-18.6 HG3 PRO 97 - H LEU 418 far 0 85 0 - 10.0-62.2 QB GLN 59 - H ARG 423 far 0 43 0 - 10.0-48.9 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 99 2.5-3.0 1694=97, 1695/574=68 HB2 LEU 96 - H ARG 123 far 0 24 0 - 7.2-15.5 QB ALA 117 - H ARG 123 far 0 46 0 - 7.4-8.8 HB2 LEU 96 - H ARG 423 far 0 24 0 - 8.1-66.7 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.5-16.3 QB ALA 117 - H LEU 418 far 0 100 0 - 9.6-33.2 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 19 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.8-3.5 3916=85, 2.1/3921=57...(15) QD1 LEU 118 + H LEU 118 OK 80 81 100 99 1.9-3.5 2.1/3916=61, 3921=61...(14) QG2 ILE 100 - H LEU 118 poor 9 97 28 36 3.7-9.7 1610/8239=24, 1313/531=9...(6) QG2 ILE 100 - H ARG 123 far 6 42 15 - 3.7-10.7 QD1 LEU 93 - H LEU 118 far 2 73 3 - 4.4-10.8 QG2 ILE 100 - H ARG 423 far 1 42 3 - 4.0-38.4 HB3 LEU 96 - H ARG 123 far 0 43 0 - 5.8-14.5 QD2 LEU 118 - H ARG 123 far 0 46 0 - 5.9-9.1 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.2-9.3 QG2 ILE 100 - H LEU 418 far 0 97 0 - 7.4-31.8 QG1 VAL 88 - H LEU 118 far 0 100 0 - 8.0-17.6 QD1 LEU 93 - H LEU 418 far 0 73 0 - 8.2-30.5 QD1 LEU 93 - H ARG 123 far 0 28 0 - 8.7-13.9 HB3 LEU 96 - H LEU 118 far 0 98 0 - 8.8-15.4 QD2 LEU 86 - H LEU 118 far 0 81 0 - 8.8-16.9 QG1 VAL 77 - H LEU 118 far 0 99 0 - 8.9-26.3 HB3 LEU 96 - H ARG 423 far 0 43 0 - 9.2-67.7 QG1 VAL 88 - H LEU 418 far 0 100 0 - 9.2-26.9 QG1 VAL 77 - H LEU 418 far 0 99 0 - 10.0-25.9 Violated in 1 structures by 0.01 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 5 assignments used, quality = 0.00: HB2 PHE 92 - H VAL 119 far 0 81 0 - 7.8-17.4 HB3 PHE 92 - H VAL 119 far 0 57 0 - 8.3-17.5 HD2 ARG 66 - H VAL 119 far 0 99 0 - 8.9-26.2 HB2 PHE 92 - H VAL 419 far 0 81 0 - 9.4-56.3 HB3 PHE 92 - H VAL 419 far 0 57 0 - 9.6-55.7 Violated in 20 structures by 3.08 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 - 8.1-42.2 QB TYR 52 - H VAL 119 far 0 97 0 - 8.4-15.6 Violated in 20 structures by 4.95 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 7 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 2 92 3 - 5.7-9.6 HG3 GLN 59 - H VAL 119 far 0 100 0 - 6.3-24.9 HG3 GLN 59 - H VAL 419 far 0 100 0 - 7.3-60.7 HG2 GLU 113 - H VAL 119 far 0 96 0 - 8.7-11.1 QB GLU 90 - H VAL 419 far 0 87 0 - 9.1-39.6 QG GLN 82 - H VAL 419 far 0 99 0 - 9.7-36.9 HG2 GLU 113 - H VAL 419 far 0 96 0 - 9.8-52.0 Violated in 20 structures by 2.84 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 1 out of 13 assignments used, quality = 0.89: HB VAL 119 + H VAL 119 OK 89 90 100 99 2.1-3.6 3967=74, 2.1/1312=67...(10) HG2 PRO 58 - H VAL 119 far 5 99 5 - 4.5-19.7 HB2 LEU 89 - H VAL 419 far 0 96 0 - 5.1-57.3 HG2 PRO 58 - H VAL 419 far 0 99 0 - 5.3-61.3 HG2 PRO 97 - H VAL 119 far 0 57 0 - 5.3-13.8 QG GLU 54 - H VAL 419 far 0 97 0 - 5.6-48.0 HG3 GLU 114 - H VAL 119 far 0 90 0 - 5.8-11.4 HG3 GLU 85 - H VAL 419 far 0 100 0 - 6.5-58.0 HG2 PRO 97 - H VAL 419 far 0 57 0 - 6.6-64.9 HB2 LEU 89 - H VAL 119 far 0 96 0 - 8.3-16.1 HG3 GLU 113 - H VAL 419 far 0 57 0 - 9.0-51.1 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.4-12.3 QG GLU 54 - H VAL 119 far 0 97 0 - 9.9-22.2 Violated in 10 structures by 0.21 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 2.3-3.3 1.8/1311=68, 4.1/531=42...(7) QB GLU 85 - H VAL 419 far 0 76 0 - 7.0-38.8 QB GLU 85 - H VAL 119 far 0 76 0 - 8.9-14.4 QG GLU 90 - H VAL 119 far 0 99 0 - 9.2-17.5 QG GLU 90 - H VAL 419 far 0 99 0 - 9.4-39.9 Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.71: HB3 LEU 118 + H VAL 119 OK 71 73 100 96 3.0-4.2 1.8/1310=75, 4.5=46...(6) Violated in 20 structures by 0.57 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 1.8-2.8 3969=98, 2.1/1309=58...(13) QG2 VAL 88 - H VAL 119 far 0 71 0 - 8.3-15.7 QG2 VAL 88 - H VAL 419 far 0 71 0 - 8.6-28.5 Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 92 99 100 92 3.2-4.3 3.2/1310=47, 3921/531=45...(7) QD2 LEU 118 + H VAL 119 OK 91 97 100 93 3.3-4.4 3916/531=47, 3.2/1310=47...(7) QG2 ILE 100 + H VAL 119 OK 42 71 85 69 2.1-8.6 1610/4.1=27...(10) QD1 LEU 93 - H VAL 119 far 2 97 3 - 3.5-10.0 QG2 ILE 100 - H VAL 419 far 0 71 0 - 5.3-33.4 HB3 LEU 96 - H VAL 119 far 0 100 0 - 6.4-12.9 QD1 LEU 93 - H VAL 419 far 0 97 0 - 6.7-32.2 QG1 VAL 88 - H VAL 119 far 0 87 0 - 7.6-16.6 HB3 LEU 96 - H VAL 419 far 0 100 0 - 8.3-61.8 QG1 VAL 88 - H VAL 419 far 0 87 0 - 9.0-28.5 QG1 VAL 77 - H VAL 119 far 0 78 0 - 9.9-25.4 Violated in 6 structures by 0.06 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + H VAL 119 OK 65 93 70 100 4.5-13.5 3319/1312=82...(10) QD1 LEU 96 - H VAL 419 far 14 93 15 - 5.0-33.0 Violated in 18 structures by 1.58 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.44: QD2 LEU 96 + H VAL 119 OK 44 99 45 100 4.7-12.3 3949/1312=91, 3351=87...(9) QD2 LEU 96 - H VAL 419 far 12 99 13 - 4.7-35.5 Violated in 17 structures by 2.09 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - H GLY 421 far 0 73 0 - 9.8-43.5 Violated in 20 structures by 65.43 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 4.4-5.5 3968/597=67, 3.0/621=61...(6) HG2 PRO 58 + H GLY 121 OK 39 99 53 75 4.9-22.1 1566=29, 805/597=25...(7) QG GLU 54 - H GLY 421 far 5 100 5 - 4.7-50.3 HG2 PRO 58 - H GLY 421 far 5 99 5 - 5.4-64.9 HG2 PRO 97 - H GLY 421 far 0 90 0 - 6.6-66.5 HG2 PRO 97 - H GLY 121 far 0 90 0 - 6.7-15.0 HG3 GLU 114 - H GLY 121 far 0 100 0 - 7.4-13.3 HB2 LEU 89 - H GLY 421 far 0 100 0 - 8.8-58.9 HG3 GLU 85 - H GLY 421 far 0 98 0 - 9.6-59.7 QG GLU 54 - H GLY 121 far 0 100 0 - 9.9-24.1 Violated in 14 structures by 0.25 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.8-5.2 1324/592=81, 4003/2.5=66...(12) HG LEU 118 + H GLY 121 OK 62 100 68 92 5.1-6.1 4.3/619=53, 3943/621=43...(8) HB3 GLU 125 - H GLY 121 poor 20 100 20 - 4.3-11.1 HB3 ARG 103 - H GLY 121 far 4 87 5 - 5.0-9.3 HB2 LEU 93 - H GLY 121 far 0 100 0 - 8.5-16.3 HB3 GLU 113 - H GLY 421 far 0 90 0 - 9.9-57.6 Violated in 16 structures by 0.21 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 99 4.2-4.6 1326/592=83, 1885=46...(12) HG LEU 96 - H GLY 421 far 0 98 0 - 8.2-63.2 HG LEU 96 - H GLY 121 far 0 98 0 - 8.3-17.3 HB3 PRO 109 - H GLY 121 far 0 81 0 - 8.4-11.6 QB ALA 61 - H GLY 121 far 0 63 0 - 9.9-19.8 Violated in 16 structures by 0.15 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.84: QB ALA 117 + H GLY 121 OK 84 100 100 84 4.1-5.0 1490/1495=61, 4.6/619=58 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.6-15.3 Violated in 2 structures by 0.02 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.82: QG1 VAL 119 + H GLY 121 OK 82 83 100 99 4.9-5.4 4.3/597=77, 3.2/621=74...(7) Violated in 12 structures by 0.10 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 3 out of 11 assignments used, quality = 0.89: QD1 LEU 122 + H GLY 121 OK 77 78 100 98 4.5-5.1 3.2/1319=56, 3995/592=54...(9) QD1 ILE 100 + H GLY 121 OK 36 97 60 63 4.4-11.1 2730/621=38...(8) QD2 LEU 118 + H GLY 121 OK 26 73 43 84 5.0-6.6 4.1/619=52, 2.1/1318=27...(7) QG2 ILE 100 - H GLY 121 poor 17 98 25 68 4.7-10.8 1610/1321=44...(5) QD2 LEU 122 - H GLY 121 far 11 76 15 - 5.1-6.2 QQG VAL 104 - H GLY 121 far 11 85 13 - 5.0-9.0 QG2 ILE 100 - H GLY 421 far 2 98 3 - 5.6-34.7 QD1 ILE 100 - H GLY 421 far 2 97 3 - 5.6-37.7 HB3 LEU 96 - H GLY 121 far 0 60 0 - 8.0-14.9 QD2 LEU 122 - H GLY 421 far 0 76 0 - 9.0-40.1 QD1 LEU 122 - H GLY 421 far 0 78 0 - 9.7-38.1 Violated in 17 structures by 0.21 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 120 + H LEU 122 OK 93 95 100 99 5.5-5.8 1493/592=76, 3.0/614=73...(4) Violated in 20 structures by 0.82 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 122 + H LEU 122 OK 98 99 100 99 2.0-3.1 2.1/3995=46, 3.0/1326=44...(17) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.4-9.0 HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.6-7.9 HG LEU 118 - H LEU 122 far 0 99 0 - 4.8-7.2 HB2 LEU 93 - H LEU 122 far 0 100 0 - 8.2-16.3 HB3 GLN 101 - H LEU 122 far 0 76 0 - 9.9-12.7 Violated in 5 structures by 0.04 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.2-2.4 1.8/1327=58, 3.0/1324=45...(20) HG LEU 96 - H LEU 122 far 0 98 0 - 7.3-16.3 HG LEU 96 - H LEU 422 far 0 98 0 - 7.6-65.0 HB3 PRO 109 - H LEU 122 far 0 81 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.6 1.8/1326=78, 3.0/1324=55...(18) HG12 ILE 100 - H LEU 122 far 2 100 3 - 4.6-12.5 HG12 ILE 100 - H LEU 422 far 0 100 0 - 4.8-65.2 Violated in 20 structures by 0.37 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H LEU 122 OK 99 100 100 99 5.0-5.5 3958/616=80, 2.1/3978=69...(6) Violated in 20 structures by 0.53 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.2-3.7 3995=74, 2.1/1324=68...(19) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 3.3-4.2 2.1/1324=68, 2.1/3995=55...(19) QD1 ILE 100 + H LEU 122 OK 32 100 53 61 3.2-9.4 2730/616=24, 3484/3.0=14...(9) QG2 ILE 100 - H LEU 122 far 8 76 10 - 3.8-9.7 QQG VAL 104 - H LEU 122 far 2 100 3 - 4.5-8.6 QG2 ILE 100 - H LEU 422 far 2 76 3 - 4.6-36.3 QD1 ILE 100 - H LEU 422 far 0 100 0 - 5.0-39.2 QD2 LEU 122 - H LEU 422 far 0 98 0 - 7.3-41.5 QD1 LEU 122 - H LEU 422 far 0 99 0 - 8.1-39.6 Violated in 13 structures by 0.06 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ARG 424 far 0 87 0 - 6.6-72.5 HA PRO 97 - H ARG 124 far 0 87 0 - 9.4-15.8 Violated in 20 structures by 8.08 A. Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 - H GLU 425 far 0 71 0 - 7.7-72.7 Violated in 20 structures by 78.61 A. Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.94: QG GLU 125 + H GLU 125 OK 94 96 100 98 2.0-4.4 2.5/1334=83, 4.5=81...(4) HB2 PRO 126 - H GLU 125 far 5 100 5 - 4.8-7.4 QG GLU 99 - H GLU 125 far 2 78 3 - 5.6-13.7 QG GLU 99 - H GLU 425 far 0 78 0 - 9.9-53.5 Violated in 3 structures by 0.01 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.9-4.1 3.8=100 QG PRO 126 + H GLU 125 OK 42 100 48 89 4.3-6.1 2.2/606=52, ~4082=40...(6) QB GLU 99 - H GLU 125 far 2 87 3 - 5.4-12.3 HB3 PRO 97 - H GLU 425 far 0 60 0 - 8.6-73.0 HB3 PRO 97 - H GLU 125 far 0 60 0 - 8.7-15.6 QB GLU 99 - H GLU 425 far 0 87 0 - 9.8-54.2 Violated in 2 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.88: HB3 GLU 125 + H GLU 125 OK 88 99 100 89 2.3-3.3 3.8=71, 2.5/1332=43...(4) HG LEU 122 - H GLU 125 far 0 99 0 - 5.4-8.7 HB3 ARG 103 - H GLU 125 far 0 97 0 - 9.1-13.3 HG LEU 118 - H GLU 125 far 0 99 0 - 9.1-14.3 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 3.2-4.6 4.8=85, 3.4/605=82...(4) Violated in 7 structures by 0.02 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.70: HB3 ARG 124 + H GLU 125 OK 70 71 100 99 2.2-4.3 3.0/605=79, 4.7=73...(4) HG2 ARG 123 - H GLU 125 far 12 100 13 - 4.1-8.6 HB2 LEU 122 - H GLU 125 far 7 73 10 - 5.4-9.0 HG2 ARG 103 - H GLU 125 far 0 98 0 - 7.1-13.3 HB ILE 100 - H GLU 125 far 0 98 0 - 9.0-15.3 Violated in 10 structures by 0.03 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.85: HG LEU 122 + H ARG 124 OK 72 99 80 90 3.9-6.8 2.1/3079=76, 3989/591=38...(5) HB3 GLU 125 + H ARG 124 OK 47 99 95 51 3.2-5.3 1334/589=51 HB3 ARG 103 - H ARG 124 far 0 97 0 - 8.2-11.5 HG LEU 118 - H ARG 124 far 0 99 0 - 8.5-11.8 Violated in 8 structures by 0.07 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.96: HB3 ARG 124 + H ARG 124 OK 92 96 100 97 2.4-3.7 4.0=70, 2.5/1339=53...(8) HG2 ARG 123 + H ARG 124 OK 51 97 73 73 3.1-6.0 1231/3.6=48, 4044/591=38...(4) HB ILE 100 - H ARG 124 far 0 100 0 - 7.0-13.5 HG2 ARG 103 - H ARG 124 far 0 78 0 - 7.3-12.0 HB ILE 100 - H ARG 424 far 0 100 0 - 8.8-68.6 Violated in 4 structures by 0.01 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.79: QG ARG 124 + H ARG 124 OK 79 81 100 98 2.4-4.2 4.5=68, 573/3.0=57...(7) Violated in 7 structures by 0.03 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 9 assignments used, quality = 1.00: QD2 LEU 122 + H ARG 124 OK 95 98 98 100 3.5-6.2 3079=95, 3992/591=64...(6) QD1 LEU 122 + H ARG 124 OK 91 99 93 100 5.2-6.7 2.1/3079=99, 2.1/1337=58...(6) QD1 ILE 100 + H ARG 124 OK 23 100 38 60 5.1-10.3 3484/3.6=33, 1302/609=17...(5) QG2 ILE 100 - H ARG 124 far 6 76 8 - 6.1-11.8 QD1 ILE 100 - H ARG 424 far 2 100 3 - 5.8-41.4 QG2 ILE 100 - H ARG 424 far 2 76 3 - 6.0-38.4 QQG VAL 104 - H ARG 124 far 0 100 0 - 7.6-12.0 QD2 LEU 122 - H ARG 424 far 0 98 0 - 7.7-43.8 QD1 LEU 122 - H ARG 424 far 0 99 0 - 9.2-41.8 Violated in 2 structures by 0.01 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 3.1-5.7 1789/315=74, 2.1/283=60...(13) QD2 LEU 73 - H TRP 372 far 0 95 0 - 9.0-17.8 Violated in 6 structures by 0.11 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.69: QD2 LEU 93 + HE21 GLN 105 OK 69 90 78 99 3.0-8.0 2.1/1224=83, 1231/1.7=65...(9) QD2 LEU 93 - HE21 GLN 405 far 2 90 3 - 5.5-32.8 QD1 LEU 89 - HE21 GLN 105 lone 1 100 48 2 3.0-13.8 1231/1.7=1 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 6.7-33.2 QD1 LEU 45 - HE21 GLN 405 far 0 99 0 - 8.3-25.9 Violated in 14 structures by 0.91 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 4 out of 12 assignments used, quality = 0.93: HB3 GLU 53 + H GLU 54 OK 70 70 100 99 3.3-4.0 4.6=83, 3.0/721=75...(8) HB3 GLU 41 + H ARG 44 OK 48 83 73 80 4.4-6.0 3.0/128=67, 4.5/579=39 HB2 LEU 45 + H ARG 44 OK 40 83 58 84 4.4-6.4 3.7/124=61, 4.4/127=41...(4) QB ARG 48 + H ARG 44 OK 25 99 60 42 5.1-6.8 ~745=26, 685/124=15, 665/127=8 QE MET 83 - H ARG 344 far 5 100 5 - 4.8-17.2 QE MET 83 - H ARG 44 far 0 100 0 - 5.8-11.5 HB2 LEU 86 - H ARG 44 far 0 97 0 - 5.8-15.9 HB3 ARG 74 - H ARG 344 far 0 78 0 - 6.2-38.9 HB2 LEU 86 - H ARG 344 far 0 97 0 - 7.2-45.3 HB2 ARG 108 - H ARG 44 far 0 96 0 - 7.9-24.4 HB3 GLU 53 - H GLU 354 far 0 70 0 - 8.0-67.0 QB LEU 84 - H ARG 44 far 0 83 0 - 9.7-15.2 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 15 assignments used, quality = 0.79: QG GLU 54 + H GLU 54 OK 79 82 100 96 1.9-4.0 101/2.9=73, 4.6=64...(6) HG2 PRO 58 - H GLU 354 far 2 81 3 - 5.2-65.7 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.3-9.5 HG2 PRO 58 - H GLU 54 far 0 81 0 - 7.1-10.4 HB VAL 119 - H GLU 354 far 0 81 0 - 7.5-66.8 HG2 PRO 97 - H GLU 54 far 0 63 0 - 7.5-12.2 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.3-12.1 HG3 GLU 76 - H ARG 344 far 0 85 0 - 8.5-41.7 HG3 GLU 67 - H ARG 44 far 0 97 0 - 8.9-13.7 HG2 PRO 40 - H ARG 344 far 0 100 0 - 9.1-37.5 HB2 LEU 89 - H ARG 44 far 0 100 0 - 9.3-16.8 HG3 GLU 76 - H ARG 44 far 0 85 0 - 9.3-24.5 HB VAL 119 - H GLU 54 far 0 81 0 - 9.6-24.4 HB2 LEU 89 - H ARG 344 far 0 100 0 - 9.7-49.7 QG GLU 54 - H GLU 354 far 0 82 0 - 9.9-53.2 Violated in 11 structures by 0.02 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 6 assignments used, quality = 0.68: QE PHE 47 + HE ARG 48 OK 48 71 70 98 2.4-7.2 2.2/1346=71, 1982/2.5=49...(6) HH2 TRP 72 + HE ARG 48 OK 37 100 38 100 4.8-12.5 134=100, 1982/2.5=18...(4) HZ2 TRP 72 - HE ARG 48 poor 15 60 25 - 5.2-14.9 HZ2 TRP 72 - HE ARG 348 far 5 60 8 - 3.3-48.7 HH2 TRP 72 - HE ARG 348 far 2 100 3 - 4.7-49.6 QE PHE 47 - HE ARG 348 far 0 71 0 - 8.6-34.6 Violated in 19 structures by 0.56 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 0 out of 5 assignments used, quality = 0.00: HZ PHE 47 - HE ARG 48 poor 17 83 28 75 4.2-9.2 2.2/1345=44, ~1982=35...(4) H LEU 86 - HE ARG 48 far 10 97 10 - 5.7-14.9 H LEU 86 - HE ARG 348 far 2 97 3 - 5.0-52.0 HD1 TRP 72 - HE ARG 348 far 0 76 0 - 6.9-43.9 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.6-17.6 Violated in 19 structures by 1.47 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 5 100 5 - 4.9-38.8 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 9 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 3.2=100 HG LEU 45 - HE ARG 48 poor 19 95 20 - 4.1-12.0 QG ARG 46 - HE ARG 48 far 2 85 3 - 5.7-11.2 ?HB3 LEU 73 - HE ARG 348 far 1 44 3 - 5.0-45.3 QB ALA 43 - HE ARG 48 far 0 85 0 - 6.4-11.0 QB ALA 95 - HE ARG 48 far 0 90 0 - 6.7-11.4 QG ARG 48 - HE ARG 348 far 0 97 0 - 7.0-38.7 HG2 LYS 80 - HE ARG 348 far 0 99 0 - 7.1-49.5 HG LEU 45 - HE ARG 348 far 0 95 0 - 7.5-50.8 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 18 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.3-4.2 4.3=100 HB2 LEU 45 - HE ARG 48 poor 20 78 25 - 3.4-11.0 HB2 LEU 86 - HE ARG 48 far 17 95 18 - 3.4-13.6 HG LEU 86 - HE ARG 48 far 11 63 18 - 3.9-14.9 HB2 LEU 86 - HE ARG 348 far 7 95 8 - 4.2-51.0 HG LEU 86 - HE ARG 348 far 6 63 10 - 4.0-50.1 HB2 ARG 108 - HE ARG 48 far 5 93 5 - 3.1-24.0 HB3 ARG 74 - HE ARG 348 far 4 83 5 - 4.7-42.0 QE MET 83 - HE ARG 348 far 2 100 3 - 4.7-22.1 HG2 ARG 78 - HE ARG 348 far 2 98 3 - 2.8-42.3 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 6.2-14.3 HG3 PRO 109 - HE ARG 48 far 0 60 0 - 6.4-20.6 QB ARG 48 - HE ARG 348 far 0 100 0 - 6.7-36.7 HB2 ARG 108 - HE ARG 348 far 0 93 0 - 7.3-45.0 QB LEU 84 - HE ARG 48 far 0 78 0 - 7.6-15.1 QB LEU 84 - HE ARG 348 far 0 78 0 - 7.7-34.6 QE MET 83 - HE ARG 48 far 0 100 0 - 7.8-15.9 HB2 LEU 45 - HE ARG 348 far 0 78 0 - 8.2-50.7 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 6 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 3.4-5.2 1173/2.5=96, 6.3=60...(5) HA GLU 81 - HE ARG 348 far 3 100 3 - 6.4-53.3 HA2 GLY 110 - HE ARG 48 far 0 93 0 - 7.7-22.0 HA GLU 81 - HE ARG 48 far 0 100 0 - 9.1-21.3 HA ARG 48 - HE ARG 348 far 0 100 0 - 9.4-53.6 HD2 PRO 40 - HE ARG 48 far 0 96 0 - 9.9-18.7 Violated in 1 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 9.1-9.5 HG3 GLU 67 - HA PRO 38 far 0 95 0 - 9.4-24.1 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 6 assignments used, quality = 0.81: * QG PRO 38 + HA PRO 38 OK 81 100 100 81 3.5-3.5 3.5=70, 1522/4.9=22, 645/3.6=20 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 5.8-10.5 HG LEU 68 - HA PRO 38 far 0 99 0 - 8.5-20.1 HB3 PRO 97 - HA PRO 338 far 0 97 0 - 8.9-50.4 QG PRO 38 - HA PRO 338 far 0 100 0 - 8.9-14.1 HB2 GLN 101 - HA PRO 338 far 0 97 0 - 9.5-44.8 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 - 7.8-12.4 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 2 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 338 far 0 73 0 - 9.4-47.9 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 4 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 7.0-11.3 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 8.2-19.0 QG PRO 38 - HB2 PRO 338 far 0 100 0 - 9.5-14.4 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 - 8.2-12.6 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 5 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 48 65 80 92 1.9-11.9 3.9/51=75, 2633/1631=47...(8) HA ARG 44 - HA PRO 40 far 10 100 10 - 6.1-9.1 HB3 TRP 72 - HA PRO 340 far 7 65 10 - 4.1-38.3 QB PRO 40 - HA PRO 340 far 5 100 5 - 4.2-20.0 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 5 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 5 100 5 - 5.2-34.5 HG3 GLU 76 - HA PRO 40 far 4 89 5 - 6.0-26.7 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.3-8.9 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 9.1-17.9 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 4 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 5 100 5 - 5.7-34.9 HA GLU 81 - HA PRO 340 far 0 96 0 - 9.0-43.0 HD3 PRO 98 - HA PRO 340 far 0 97 0 - 9.8-55.3 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 - 4.4-33.2 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 5 100 5 - 4.2-20.0 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 6 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 5 100 5 - 3.3-19.9 HG3 GLU 76 - QB PRO 40 far 4 89 5 - 3.8-22.7 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.4-9.5 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.4-16.1 HB2 PRO 38 - QB PRO 340 far 0 100 0 - 9.7-17.3 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 6 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 5 100 5 - 4.1-20.3 HA GLU 81 - QB PRO 340 far 0 96 0 - 7.8-27.5 HA GLU 81 - QB PRO 40 far 0 96 0 - 7.9-21.2 HD3 PRO 98 - QB PRO 340 far 0 97 0 - 8.8-38.7 HA ARG 48 - QB PRO 40 far 0 97 0 - 10.0-14.3 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 - 2.9-18.7 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 7 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 101 - HA GLU 341 far 5 100 5 - 4.3-54.0 QG PRO 38 - HA GLU 41 far 5 99 5 - 5.3-9.0 HB2 GLN 101 - HA GLU 341 far 2 100 3 - 5.4-52.2 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.1-9.6 HG LEU 68 - HA GLU 41 far 0 96 0 - 9.2-15.0 QB GLU 99 - HA GLU 341 far 0 99 0 - 9.5-40.2 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 2.4-2.9 3.0=100 QE MET 83 - HA GLU 341 far 8 78 10 - 2.8-16.9 QE MET 83 - HA GLU 41 far 6 78 8 - 4.2-13.1 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.0-10.6 HG LEU 86 - HA GLU 41 far 0 97 0 - 6.0-17.6 HG LEU 87 - HA GLU 41 far 0 95 0 - 6.5-15.5 HB3 ARG 74 - HA GLU 341 far 0 100 0 - 6.5-37.4 HG LEU 87 - HA GLU 341 far 0 95 0 - 7.1-42.7 HG LEU 86 - HA GLU 341 far 0 97 0 - 7.2-43.9 HB ILE 100 - HA GLU 341 far 0 85 0 - 8.8-53.8 HG2 ARG 78 - HA GLU 41 far 0 65 0 - 8.9-26.9 HG LEU 84 - HA GLU 341 far 0 76 0 - 9.4-42.9 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 5 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.1-4.0 4.2=98, 26/3.0=87...(6) HB2 LEU 87 - HA GLU 41 far 0 97 0 - 6.9-15.0 HB2 LEU 87 - HA GLU 341 far 0 97 0 - 8.5-43.3 QB GLN 107 - HA GLU 41 far 0 89 0 - 8.6-28.4 QG GLU 99 - HA GLU 341 far 0 78 0 - 9.3-39.6 Violated in 0 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 SER 79 - HB2 GLU 41 far 0 81 0 - 6.7-24.4 HB2 SER 79 - HB2 GLU 341 far 0 81 0 - 7.3-41.3 HA SER 79 - HB2 GLU 41 far 0 81 0 - 8.8-25.5 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 9.1-16.0 HA PRO 109 - HB2 GLU 41 far 0 100 0 - 9.7-29.0 HA SER 79 - HB2 GLU 341 far 0 81 0 - 9.9-40.6 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 12 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 341 far 8 78 10 - 2.7-16.3 HB3 ARG 74 - HB2 GLU 341 far 2 100 3 - 4.4-36.9 QE MET 83 - HB2 GLU 41 far 0 78 0 - 4.4-14.6 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 6.7-17.1 HB ILE 100 - HB2 GLU 341 far 0 85 0 - 6.9-53.1 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 6.9-11.4 HG LEU 87 - HB2 GLU 341 far 0 95 0 - 7.8-42.1 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 7.8-16.2 HG LEU 86 - HB2 GLU 341 far 0 97 0 - 8.6-43.2 HG LEU 84 - HB2 GLU 341 far 0 76 0 - 8.7-42.1 HG2 ARG 78 - HB2 GLU 41 far 0 65 0 - 8.9-28.6 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.59 A): 1 out of 5 assignments used, quality = 0.81: * HG2 GLU 41 + HB2 GLU 41 OK 81 100 100 81 2.2-2.5 3.0=65, 734/736=30, 22/3.0=21 QB GLN 107 - HB2 GLU 41 far 0 89 0 - 7.9-28.3 QG GLU 99 - HB2 GLU 341 far 0 78 0 - 8.1-39.0 HB2 LEU 87 - HB2 GLU 341 far 0 97 0 - 9.0-42.6 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 9.2-15.7 Violated in 0 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 SER 79 - HB3 ARG 74 far 4 70 5 - 3.0-12.1 HA SER 79 - HB3 ARG 74 far 2 70 3 - 5.3-13.2 HB2 SER 79 - HB3 GLU 341 far 0 81 0 - 5.8-42.3 HA GLU 41 - HB3 ARG 374 far 0 93 0 - 6.5-37.4 HA PRO 109 - HB3 ARG 374 far 0 92 0 - 7.3-51.9 HA PRO 109 - HB3 ARG 74 far 0 92 0 - 7.6-29.9 HA LEU 87 - HB3 ARG 74 far 0 51 0 - 7.8-14.3 HB2 SER 79 - HB3 GLU 41 far 0 81 0 - 8.2-25.1 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 8.3-16.3 HA SER 79 - HB3 GLU 341 far 0 81 0 - 8.4-41.8 HA SER 79 - HB3 ARG 374 far 0 70 0 - 9.7-43.0 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 8 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 101 - HB3 GLU 341 far 5 100 5 - 3.8-54.2 HB2 GLN 101 - HB3 GLU 341 far 5 100 5 - 3.8-52.4 QG PRO 38 - HB3 GLU 41 far 5 99 5 - 4.0-9.5 HB2 GLU 41 - HB3 ARG 374 far 2 93 3 - 4.4-36.9 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 5.7-9.3 HB3 PRO 97 - HB3 GLU 341 far 0 89 0 - 8.3-58.4 QB GLU 99 - HB3 GLU 341 far 0 99 0 - 9.3-40.3 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 10 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 107 - HB3 ARG 374 far 2 78 3 - 4.9-32.7 HG2 GLU 41 - HB3 ARG 374 far 0 93 0 - 5.0-36.3 HB VAL 88 - HB3 ARG 374 far 0 91 0 - 6.8-42.2 QB GLN 107 - HB3 GLU 41 far 0 89 0 - 7.9-28.2 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 8.1-15.1 QB GLN 107 - HB3 ARG 74 far 0 78 0 - 8.2-25.0 QG GLU 99 - HB3 GLU 341 far 0 78 0 - 8.5-39.8 HB2 LEU 87 - HB3 ARG 374 far 0 87 0 - 8.7-41.0 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 8.7-16.0 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 6 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 61 96 100 64 3.6-4.0 33=32, 698/3.0=32...(7) QB ALA 102 - HA ALA 342 far 0 100 0 - 8.1-28.7 QB ALA 102 - HA ALA 343 far 0 95 0 - 8.6-26.5 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 3 out of 14 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 57 96 100 59 3.6-4.0 32=31, 3.0/698=27...(7) HA2 GLY 39 + QB ALA 42 OK 20 100 35 58 2.4-4.8 1504=20, 1.8/1510=18...(6) HA2 GLY 39 - QB ALA 402 far 0 66 0 - 5.8-23.8 HA GLU 90 - QB ALA 102 far 0 45 0 - 5.8-12.6 HA LEU 96 - QB ALA 402 far 0 64 0 - 6.4-40.2 HA GLU 85 - QB ALA 102 far 0 57 0 - 6.6-15.8 HA GLU 90 - QB ALA 402 far 0 45 0 - 6.7-36.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.1-12.1 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.7-10.1 HA GLU 90 - QB ALA 342 far 0 78 0 - 7.9-25.0 HA ALA 42 - QB ALA 402 far 0 67 0 - 8.1-28.7 HA ALA 43 - QB ALA 402 far 0 60 0 - 8.6-26.5 HA LEU 96 - QB ALA 342 far 0 99 0 - 9.2-27.4 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 49 94 80 65 2.1-5.0 3.0/1583=37, 2.1/1948=29...(6) HG LEU 45 - HA ALA 43 far 5 99 5 - 3.8-7.9 QB ALA 43 - HA ALA 42 far 2 96 3 - 4.4-5.0 HG2 LYS 80 - HA ALA 342 far 0 87 0 - 4.7-42.8 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.4-10.5 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.2-9.9 QG ARG 74 - HA ALA 342 far 0 68 0 - 7.3-23.1 QG ARG 74 - HA ALA 343 far 0 76 0 - 8.5-26.8 QB ALA 95 - HA ALA 342 far 0 95 0 - 8.6-27.9 HG2 LYS 80 - HA ALA 343 far 0 95 0 - 9.0-40.5 QG ARG 48 - HA ALA 342 far 0 92 0 - 9.5-33.6 QG ARG 66 - HA ALA 43 far 0 87 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 poor 15 83 48 38 2.4-8.4 196/2504=25, 4.3/1528=14, ~800=5 HA ALA 42 - QB ALA 43 far 2 96 3 - 4.4-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 4.7-7.5 HA GLU 90 - QB ALA 343 far 0 97 0 - 7.9-24.0 HA2 GLY 39 - QB ALA 343 far 0 92 0 - 8.8-12.2 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 97 100 100 97 2.3-2.9 3.0=88, 884/883=38...(11) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 5.0-18.7 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 5.5-25.5 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 8.0-16.5 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 66 + HB2 LEU 62 OK 22 73 55 55 2.9-6.7 ~8302=22, ~8209=10...(11) HG2 LYS 80 - HB2 LEU 345 far 7 99 8 - 2.7-44.7 QG ARG 48 - HB2 LEU 45 far 5 100 5 - 4.2-7.7 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.3-7.2 QG ARG 74 - HB2 LEU 345 far 0 60 0 - 6.3-22.3 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 7.0-10.2 QG ARG 48 - HB2 LEU 345 far 0 100 0 - 8.8-35.2 QG ARG 74 - HB2 LEU 62 far 0 60 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 9 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 14 65 45 46 3.4-6.2 ~1958=10, ~1954=9...(9) QD LYS 80 - HB3 LEU 345 far 5 93 5 - 2.6-29.8 QE MET 83 - HB3 LEU 345 far 0 87 0 - 5.1-20.2 HB2 LEU 86 - HB3 LEU 45 far 0 98 0 - 9.1-17.4 QE MET 83 - HB3 LEU 45 far 0 87 0 - 9.4-15.0 HB2 LEU 86 - HB3 LEU 345 far 0 98 0 - 9.7-49.2 HB2 ARG 108 - HB3 LEU 45 far 0 99 0 - 9.9-27.7 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 7 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 12 100 13 - 4.5-8.1 HG2 LYS 80 - HB3 LEU 345 far 5 99 5 - 4.4-46.3 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.2-7.7 QG ARG 74 - HB3 LEU 345 far 0 60 0 - 6.5-23.7 QG ARG 48 - HB3 LEU 345 far 0 100 0 - 9.2-36.5 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 13 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 - 4.4-53.3 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 5.1-30.2 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 5.2-23.7 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 6.4-49.4 HG LEU 118 - HA GLN 359 far 0 53 0 - 7.5-56.4 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.5-10.5 HG LEU 118 - HA GLN 59 far 0 53 0 - 7.5-23.2 HB2 ARG 74 - HA ARG 346 far 0 100 0 - 8.2-38.0 HB3 ARG 103 - HA GLN 359 far 0 55 0 - 8.4-57.4 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 8.5-55.7 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 8.5-12.3 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 9.5-17.7 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 4 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-3.2 1167=95, 2.1/1170=51...(8) QG ARG 48 - HA ARG 46 far 0 60 0 - 5.4-7.1 HG2 LYS 80 - HA ARG 346 far 0 71 0 - 6.5-43.7 HB3 MET 83 - HA ARG 346 far 0 89 0 - 8.4-42.3 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.7-4.0 2.1/52=88, 4.4=87...(8) HB2 PHE 47 - HA ARG 46 far 13 85 15 - 5.6-6.5 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.1-9.5 QD ARG 103 - HA GLN 359 far 0 53 0 - 6.2-41.8 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 8.7-15.6 HD2 ARG 108 - HA ARG 46 far 0 89 0 - 8.8-28.1 QD ARG 103 - HA GLN 59 far 0 53 0 - 9.7-19.1 Violated in 1 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 2 out of 12 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HA ILE 100 + HB3 ARG 103 OK 20 29 90 79 1.7-5.0 3548/3.0=29, 3455/1.8=20...(17) QA GLY 127 - HB3 ARG 103 far 0 54 0 - 5.0-17.0 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.3-7.2 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 5.8-9.1 HA ILE 100 - HB3 ARG 403 far 0 29 0 - 6.9-62.8 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.1-11.8 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.2-8.4 HA PRO 112 - HB3 ARG 103 far 0 62 0 - 7.4-13.3 HA GLN 59 - HB3 ARG 403 far 0 37 0 - 8.4-57.4 HA GLN 91 - QB ARG 46 far 0 97 0 - 9.5-14.9 HA PHE 92 - HB3 ARG 103 far 0 55 0 - 9.6-14.1 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 6 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 6.0-7.7 HG2 LYS 80 - QB ARG 346 far 0 71 0 - 7.0-26.2 HB3 MET 83 - QB ARG 346 far 0 89 0 - 8.7-25.1 HG2 LYS 80 - HB3 ARG 103 far 0 37 0 - 9.6-27.3 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 11 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.2 2.9=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 99 2.0-3.4 3.4=94, ~448=41...(16) HB2 PHE 47 + QB ARG 46 OK 42 85 68 73 4.2-5.3 4.0/677=33, 2483/2505=22...(9) HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.3-8.7 QD ARG 103 - HB3 ARG 403 far 0 57 0 - 5.9-45.2 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.1-11.6 HD3 PRO 97 - HB3 ARG 403 far 0 47 0 - 7.3-63.8 HD2 ARG 108 - QB ARG 46 far 0 89 0 - 7.8-24.6 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.5-14.4 HA LEU 73 - QB ARG 46 far 0 85 0 - 9.4-14.6 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.8-16.1 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 4 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 86 93 100 92 2.1-5.5 2013/2486=67...(6) QD ARG 46 + HA PHE 47 OK 78 85 100 92 2.5-6.4 ~677=56, 5.3/658=51...(9) HD2 ARG 108 - HA PHE 47 far 2 100 3 - 6.8-24.5 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 6.6-13.3 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 8.4-16.3 HB3 PHE 92 - HA PHE 347 far 0 90 0 - 8.6-48.5 HD2 ARG 78 - HA PHE 347 far 0 63 0 - 8.6-38.5 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 5 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 - 6.5-13.1 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 7.8-16.5 HD2 ARG 78 - HB2 PHE 347 far 0 63 0 - 9.4-37.9 HB3 PHE 92 - HB2 PHE 347 far 0 90 0 - 10.0-48.1 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 2.2-3.0 3.0=100 HA3 GLY 57 - HB3 PHE 92 far 2 65 3 - 5.6-18.5 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 8.4-16.3 HA PHE 47 - HB3 PHE 392 far 0 67 0 - 8.6-48.5 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 9.7-58.5 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 + HB3 PHE 47 OK 25 85 55 54 2.2-6.6 5.3/662=25, 59/3.0=13...(8) HB2 PHE 50 - HB3 PHE 47 poor 17 93 35 53 4.4-7.8 2013/2496=22, 297/2.7=17...(5) HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 5.8-14.9 HD2 ARG 108 - HB3 PHE 47 far 0 100 0 - 6.2-23.7 QD ARG 103 - HB3 PHE 92 far 0 33 0 - 6.2-14.4 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 6.6-52.0 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 7.8-16.5 HD2 ARG 108 - HB3 PHE 92 far 0 66 0 - 9.6-19.5 HB2 PHE 47 - HB3 PHE 392 far 0 67 0 - 10.0-48.1 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 5 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.4-2.9 3.0=100 HD2 ARG 78 - HA CYS 349 far 4 87 5 - 3.7-44.0 HE2 LYS 80 - HA CYS 349 far 0 100 0 - 7.2-51.0 HB2 PHE 92 - HA CYS 49 far 0 81 0 - 9.6-13.2 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 QD ARG 103 - HA GLU 99 poor 14 74 60 32 3.3-7.5 1963/3.6=18, 5.4/2031=7...(5) HB2 PHE 47 - HA PHE 50 far 5 93 5 - 5.2-8.8 QD ARG 103 - HA GLU 399 far 4 74 5 - 4.1-49.5 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.2-8.7 HD3 PRO 97 - HA GLU 399 far 0 58 0 - 7.4-70.2 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.7-11.9 HD2 ARG 108 - HA PHE 50 far 0 96 0 - 9.7-23.8 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 9.5-12.7 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 2.3-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 8 81 10 - 5.3-9.1 HD2 PRO 112 - HB2 PHE 50 far 0 99 0 - 9.7-23.6 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 6.7-11.5 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 8.4-15.0 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 10 81 13 - 5.0-9.3 HD2 PRO 112 - HB3 PHE 50 far 0 99 0 - 9.7-22.5 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 poor 13 93 33 42 2.6-7.1 2484/2009=13...(6) QD ARG 46 - HB3 PHE 50 far 0 100 0 - 5.8-11.1 HD2 ARG 108 - HB3 PHE 50 far 0 96 0 - 7.8-22.7 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 2.4-2.7 3.0=100 HB2 HIS 51 - HA HIS 351 far 0 100 0 - 8.8-61.0 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 2.4-2.7 3.0=100 HA HIS 51 - HB2 HIS 351 far 0 100 0 - 8.8-61.0 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 QB TYR 52 - HA TYR 352 far 0 100 0 - 5.8-42.9 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.3-10.3 QB TYR 52 - HA GLN 64 far 0 71 0 - 8.6-11.7 HD3 ARG 78 - HA GLU 114 far 0 61 0 - 8.8-31.8 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 9.9-59.8 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 10 97 10 - 3.2-7.2 HA TYR 52 - QB TYR 352 far 0 100 0 - 5.8-42.9 HD2 PRO 58 - QB TYR 352 far 0 97 0 - 7.2-44.4 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.5-11.9 HA GLN 64 - QB TYR 52 far 0 85 0 - 8.6-11.7 HA GLU 85 - QB TYR 52 far 0 63 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 98 - HA GLU 53 far 5 92 5 - 3.0-16.5 HB2 GLU 53 - HA GLU 353 far 3 100 3 - 5.0-67.0 HB3 GLN 101 - HA GLU 53 far 2 76 3 - 5.0-13.9 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 7.2-11.1 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.7-9.5 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.9-9.5 HB VAL 104 - HA ALA 117 far 0 96 0 - 7.9-12.3 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 8.2-19.7 HB VAL 104 - HA GLU 53 far 0 99 0 - 9.0-16.2 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.2-15.4 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 9.5-61.8 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.2 3.4=100 QG GLU 53 - HA GLU 353 far 2 100 3 - 3.7-46.8 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.5-6.5 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.9-10.6 HB2 GLU 60 - HA GLU 353 far 0 71 0 - 9.2-59.6 HB3 GLN 64 - HA GLU 53 far 0 97 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.97: * HA GLU 53 + QG GLU 53 OK 97 100 100 97 2.2-3.2 3.4=82, 2.9/801=39...(10) HA2 GLY 57 - QG GLU 53 far 5 71 8 - 2.1-7.7 HA GLU 53 - QG GLU 353 far 3 100 3 - 3.7-46.8 HA THR 56 - QG GLU 53 far 2 83 3 - 4.6-5.7 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 6.4-43.6 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.6-8.8 HA THR 56 - QG GLU 353 far 0 83 0 - 8.7-42.7 Violated in 1 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 GLU 53 - QG GLU 353 far 3 100 3 - 3.4-46.6 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 4.9-16.2 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 5.5-13.9 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 7.7-10.3 HB VAL 104 - QG GLU 53 far 0 99 0 - 7.7-15.1 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 8 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 5.1-16.2 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 5.7-12.6 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 6.8-62.3 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.1-10.6 QB GLU 99 - HA GLU 54 far 0 63 0 - 7.7-14.3 QB GLU 54 - HA GLU 354 far 0 100 0 - 8.7-52.5 QB GLU 99 - HA GLU 354 far 0 63 0 - 9.3-53.5 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 8 assignments used, quality = 0.96: * QG GLU 54 + HA GLU 54 OK 96 100 100 96 2.1-3.3 3.4=78, 1344/2.9=38...(7) HG2 PRO 58 - HA GLU 354 far 5 100 5 - 3.2-65.4 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 4.9-8.1 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 5.5-11.5 HB VAL 119 - HA GLU 354 far 0 99 0 - 6.2-66.4 HB VAL 119 - HA GLU 54 far 0 99 0 - 7.6-23.4 QG GLU 54 - HA GLU 354 far 0 100 0 - 9.3-52.8 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 10.0-70.2 Violated in 2 structures by 0.01 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.4 2.5=100 HD3 PRO 98 - QB GLU 54 far 5 100 5 - 3.7-12.9 HD3 PRO 58 - QB GLU 354 far 5 90 5 - 3.0-48.7 QA GLY 128 - QB GLU 354 far 0 99 0 - 5.2-30.9 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 5.3-8.2 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 6.0-10.2 HA ARG 48 - QB GLU 354 far 0 100 0 - 6.9-44.9 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 7.7-53.0 HA GLU 54 - QB GLU 354 far 0 100 0 - 8.7-52.5 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 9.9-56.6 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 8 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 58 - QB GLU 354 far 5 100 5 - 1.8-49.1 HB VAL 119 - QB GLU 354 far 0 99 0 - 4.2-50.1 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 6.5-11.2 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.7-9.5 HB VAL 119 - QB GLU 54 far 0 99 0 - 8.6-22.2 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 9.2-53.5 QG GLU 54 - QB GLU 354 far 0 100 0 - 9.7-37.7 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 8.6-39.8 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 2 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 48 68 100 71 3.8-4.0 3.0/1707=29, 3.6/826=21...(9) HB THR 56 - QB ALA 55 far 7 97 8 - 3.9-5.2 HA THR 56 - QB ALA 355 far 0 68 0 - 6.1-37.0 HB THR 56 - QB ALA 355 far 0 97 0 - 6.7-34.9 HA ALA 55 - QB ALA 355 far 0 100 0 - 8.6-39.8 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 = 0.96: * HB THR 56 + HA THR 56 OK 96 100 100 96 2.2-2.8 112=80, 2.1/704=42...(16) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.6 HA ALA 61 - HA THR 56 far 0 68 0 - 4.8-6.8 HA ALA 55 - HA THR 356 far 0 97 0 - 5.7-65.7 HB THR 56 - HA THR 356 far 0 100 0 - 6.7-59.9 HA ALA 61 - HA THR 356 far 0 68 0 - 8.8-57.4 Violated in 18 structures by 0.29 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 1.9-3.0 704=100, 2.1/110=78...(17) QG2 THR 56 - HA THR 356 far 0 100 0 - 5.9-33.6 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 6 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.2-2.8 110=100, 704/2.1=49...(15) HA GLU 53 - HB THR 56 far 0 83 0 - 5.6-7.7 HA ALA 55 - HB THR 56 far 0 68 0 - 5.6-6.6 HA ALA 55 - HB THR 356 far 0 68 0 - 6.3-63.1 HA THR 56 - HB THR 356 far 0 100 0 - 6.7-59.9 HA GLU 53 - HB THR 356 far 0 83 0 - 9.7-62.1 Violated in 16 structures by 0.13 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 3 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 0 100 0 - 7.6-31.4 HG3 GLN 91 - HB THR 56 far 0 100 0 - 9.9-18.4 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 6 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 9 95 10 - 4.8-8.6 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 7.8-12.9 HG2 GLU 114 - HA PRO 358 far 0 100 0 - 9.2-52.2 HG2 GLU 114 - HA PRO 58 far 0 100 0 - 9.4-25.8 HG2 GLU 85 - HA PRO 358 far 0 100 0 - 9.8-58.0 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 12 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 112 - HA PRO 58 far 6 76 8 - 4.3-22.8 HB2 PRO 112 - HA PRO 358 far 4 76 5 - 3.9-53.2 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 5.8-11.7 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 7.6-14.0 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 8.4-13.2 QB GLU 99 - HA PRO 58 far 0 60 0 - 9.2-14.3 HG3 PRO 98 - HA PRO 58 far 0 65 0 - 9.3-17.0 QB GLN 105 - HA PRO 58 far 0 83 0 - 9.3-16.4 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 9.4-64.2 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 9.4-59.7 QB GLU 99 - HA PRO 358 far 0 60 0 - 9.5-48.6 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 GLU 113 - HA PRO 358 far 0 60 0 - 7.2-50.1 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 7.6-28.1 HG3 PRO 58 - HA PRO 358 far 0 100 0 - 8.2-59.8 HG2 PRO 98 - HA PRO 58 far 0 99 0 - 8.6-16.9 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 14 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.0-11.0 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 5.0-22.1 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 5.9-52.5 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 7.8-13.5 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 7.8-48.1 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 8.2-14.2 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 8.5-63.6 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 8.7-13.3 HG3 PRO 98 - HB2 PRO 58 far 0 65 0 - 9.0-16.2 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 9.3-17.2 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 9.5-60.6 HB2 GLU 125 - HB2 PRO 58 far 0 90 0 - 9.6-26.0 QG PRO 126 - HB2 PRO 58 far 0 99 0 - 9.8-27.2 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 13 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 71 98 73 100 2.3-20.0 2.1/2131=52, 2.1/2133=40...(21) HB VAL 119 - HB2 PRO 358 far 15 98 15 - 2.7-60.4 QG GLU 54 - HB2 PRO 358 far 5 100 5 - 4.9-47.5 HG2 PRO 97 - HB2 PRO 58 far 2 76 3 - 4.2-11.4 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 6.1-17.0 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.3-10.6 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 8.6-26.4 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 9.2-60.9 HG3 GLU 114 - HB2 PRO 358 far 0 98 0 - 9.6-52.9 HG3 GLU 85 - HB2 PRO 58 far 0 100 0 - 9.7-23.7 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 9.8-64.2 HB2 GLN 64 - HB2 PRO 58 far 0 78 0 - 10.0-12.9 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 - 9.4-59.7 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 6.2-10.5 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 7.5-12.1 HG2 GLU 114 - HB3 PRO 358 far 0 100 0 - 8.9-53.1 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 9.3-25.2 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 9.6-16.0 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 10 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 81 98 85 97 2.3-18.7 2.1/2140=40, 2.1/2139=33...(21) HB VAL 119 - HB3 PRO 358 far 15 98 15 - 2.5-62.0 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 4.7-12.7 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 5.4-49.0 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 6.7-17.0 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 7.2-9.5 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 7.7-61.2 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 9.1-65.9 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 9.6-26.5 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 18 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 4.8-24.8 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 4.8-49.3 HG3 PRO 40 - HA ARG 46 far 0 58 0 - 5.1-14.8 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.5-6.4 QB GLU 114 - HA GLN 359 far 0 100 0 - 6.6-37.5 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 6.7-14.6 QB GLU 114 - HA GLN 59 far 0 100 0 - 6.8-25.4 QB GLU 67 - HA GLN 59 far 0 96 0 - 7.0-11.8 QG GLU 90 - HA ARG 46 far 0 27 0 - 8.1-13.0 HG2 PRO 109 - HA GLN 359 far 0 100 0 - 8.5-53.4 QB GLU 67 - HA ARG 46 far 0 52 0 - 8.6-12.5 QB GLU 85 - HA GLN 59 far 0 95 0 - 9.0-19.8 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 9.2-22.0 QG GLU 90 - HA ARG 346 far 0 27 0 - 9.3-34.1 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 9.4-57.5 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 9.4-23.8 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-4.0 2204=97, 1.8/2203=80...(11) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.5-9.8 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.1-12.5 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.5-14.6 Violated in 4 structures by 0.03 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HA PRO 112 - QB GLN 59 far 0 73 0 - 6.0-23.4 QA GLY 127 - QB GLN 59 far 0 96 0 - 6.5-27.5 HA PRO 112 - QB GLN 359 far 0 73 0 - 6.8-35.8 HA ALA 115 - QB GLN 59 far 0 85 0 - 7.0-24.0 HA ALA 115 - QB GLN 359 far 0 85 0 - 7.0-40.1 QA GLY 121 - QB GLN 59 far 0 81 0 - 7.9-23.2 HA LEU 89 - QB GLN 59 far 0 83 0 - 8.3-19.8 QA GLY 121 - QB GLN 359 far 0 81 0 - 8.7-32.0 QA GLY 127 - QB GLN 359 far 0 96 0 - 9.4-31.0 QA GLY 106 - QB GLN 359 far 0 100 0 - 9.4-23.3 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 2 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 59 far 0 83 0 - 6.6-9.2 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 20 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=86, 1.8/1323=43...(19) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.4 2.5=100 QB GLN 59 + HA GLU 60 OK 64 90 100 71 3.6-4.0 2212/2.9=33, 897/389=16...(7) QB GLN 71 - HA GLU 67 far 2 79 3 - 4.4-7.6 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 5.3-25.7 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.4-7.9 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.6-8.8 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 6.6-28.6 QB GLU 67 - HA GLU 60 far 0 100 0 - 6.8-10.6 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.9-8.8 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 7.6-50.0 QB GLU 114 - HA GLU 67 far 0 84 0 - 7.6-26.7 HG3 MET 83 - HA GLU 67 far 0 61 0 - 8.2-15.8 QB GLU 114 - HA GLU 367 far 0 84 0 - 8.4-36.0 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 8.8-45.3 QB GLN 59 - HA GLU 67 far 0 78 0 - 9.1-13.9 QB GLU 114 - HA GLU 360 far 0 96 0 - 9.1-38.3 QB GLU 85 - HA GLU 367 far 0 91 0 - 9.2-28.4 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 9.3-58.9 QB GLU 114 - HA GLU 60 far 0 96 0 - 9.8-28.2 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.9 138/3.0=66, 2227=64...(15) HG2 GLU 81 - HA GLU 367 far 2 85 3 - 4.4-44.1 HG2 GLU 114 - HA GLU 67 far 0 78 0 - 7.1-29.3 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.3-8.5 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 9.2-20.9 HG2 GLU 114 - HA GLU 367 far 0 78 0 - 9.3-52.4 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 9.7-53.2 Violated in 4 structures by 0.02 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=94, 1323/1.8=45...(19) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.4 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 7 92 8 - 3.6-6.7 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.4-7.9 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 6.6-62.3 HA GLU 60 - QB GLU 67 far 0 98 0 - 6.8-10.6 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.9-8.8 HA2 GLY 57 - HB3 GLN 64 far 0 47 0 - 7.5-12.2 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.9-10.6 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 9.2-59.6 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 9.3-58.9 HA GLU 53 - HB3 GLN 64 far 0 52 0 - 10.0-12.4 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 11 assignments used, quality = 0.97: * HG2 GLU 60 + HB2 GLU 60 OK 97 100 100 97 2.4-3.0 3.0=76, 135/3.0=32...(16) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.7-9.8 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 4.9-28.6 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 7.1-9.0 HG2 GLU 114 - QB GLU 67 far 0 86 0 - 7.7-27.1 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 7.7-60.1 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.9-12.0 HG2 GLU 114 - QB GLU 367 far 0 86 0 - 9.4-36.1 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 9.4-20.1 HB2 PRO 58 - QB GLU 67 far 0 90 0 - 9.5-13.9 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 10.0-29.8 Violated in 9 structures by 0.09 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 23 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 13 76 18 - 2.7-22.8 HB2 ARG 74 - HA GLN 407 far 3 57 5 - 4.0-46.4 HB2 ARG 74 - HA ARG 408 far 2 40 5 - 3.5-47.7 HB2 LYS 80 - HA ARG 108 far 0 55 0 - 4.7-21.6 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.3-6.4 HB2 ARG 74 - HA ARG 108 far 0 40 0 - 5.4-26.1 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 5.5-8.0 HB3 PRO 112 - HA ARG 108 far 0 63 0 - 5.7-13.4 HB3 PRO 112 - HA GLN 107 far 0 85 0 - 6.2-15.1 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.2-24.9 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 7.2-10.6 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.0-50.8 HB2 ARG 74 - HA GLN 107 far 0 57 0 - 8.5-26.3 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.6-15.4 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 8.8-50.8 HB3 GLU 113 - HA ARG 108 far 0 46 0 - 9.2-13.7 HB2 LYS 80 - HA GLN 407 far 0 76 0 - 9.2-49.2 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 9.4-31.2 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.4-13.2 HB2 LYS 80 - HA ARG 408 far 0 55 0 - 9.6-45.3 HB3 GLU 113 - HA GLN 407 far 0 64 0 - 9.7-47.9 HB3 GLU 113 - HA GLN 107 far 0 64 0 - 9.8-15.3 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 5 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 + QB ALA 61 OK 47 68 90 77 1.9-5.1 2.1/1600=46, 873/892=16...(8) HB2 SER 111 - QB ALA 61 far 0 99 0 - 8.3-22.0 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.4-22.8 HB THR 56 - QB ALA 361 far 0 68 0 - 9.4-30.5 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 19 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-3.0 3.0=100 QD LYS 80 - HA LEU 345 far 4 76 5 - 3.4-30.3 QE MET 83 - HA LEU 345 far 2 60 3 - 4.7-20.6 QB LEU 84 - HA LEU 62 far 0 100 0 - 4.9-17.6 HG LEU 89 - HA LEU 62 far 0 81 0 - 5.9-17.8 HB2 ARG 108 - HA LEU 45 far 0 76 0 - 7.4-26.2 HB2 LEU 86 - HA LEU 345 far 0 75 0 - 7.8-49.3 HG2 ARG 78 - HA LEU 345 far 0 69 0 - 8.3-40.6 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 8.7-16.9 HG3 PRO 109 - HA LEU 362 far 0 100 0 - 8.9-47.7 QE MET 83 - HA LEU 45 far 0 60 0 - 9.0-14.2 QE MET 83 - HA LEU 62 far 0 81 0 - 9.2-13.8 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.2-20.9 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 9.3-13.2 QB LEU 84 - HA LEU 345 far 0 82 0 - 9.5-32.9 HG LEU 89 - HA LEU 362 far 0 81 0 - 9.5-55.7 QB LEU 84 - HA LEU 362 far 0 100 0 - 9.5-33.1 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 8 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.7-3.8 3.7=76, 2.1/147=57...(20) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-3.0 3.0=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 5.8-17.2 QB ALA 115 - HA LEU 362 far 0 96 0 - 6.2-24.7 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 9.0-14.3 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 9.9-56.5 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.5-3.3 4.0=66, 888/3.0=50...(39) HB3 ARG 44 - HA LEU 45 poor 10 79 38 34 4.0-5.7 ~692=16, ~1850=16, 1825/4.3=6 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 6.7-10.0 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.4-12.5 QD1 LEU 73 - HA LEU 345 far 0 82 0 - 8.7-20.3 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 3 out of 15 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.2-3.0 3.0=100 HA GLU 113 + HB2 LEU 62 OK 58 89 73 90 1.7-27.2 3837/3.2=41, 8156/3.2=22...(13) HA GLU 113 - HB2 LEU 362 far 13 89 15 - 1.8-50.5 HA LYS 80 - HB2 LEU 345 far 10 98 10 - 3.7-45.3 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 5.8-8.1 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 6.1-24.2 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 6.3-45.5 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 6.4-14.9 HA VAL 104 - HB2 LEU 62 far 0 90 0 - 7.6-18.0 HA3 GLY 94 - HB2 LEU 345 far 0 99 0 - 8.5-56.9 HA LEU 84 - HB2 LEU 62 far 0 87 0 - 8.8-20.2 HA2 GLY 94 - HB2 LEU 345 far 0 73 0 - 8.9-55.8 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 9.3-14.2 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 9.7-14.5 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 97 100 100 97 2.3-2.9 3.0=88, 884/883=38...(11) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 5.0-18.7 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 5.5-25.5 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 8.0-16.5 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-3.2 3.2=100 HB3 ARG 44 - HB2 LEU 45 far 7 98 8 - 3.9-7.2 QD1 LEU 73 - HB2 LEU 62 far 0 100 0 - 7.8-11.8 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.3-13.4 QD1 LEU 73 - HB2 LEU 345 far 0 99 0 - 9.5-18.6 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 5 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 117 - HA ALA 363 far 0 65 0 - 6.3-29.2 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 6.5-12.6 QB ALA 117 - HA ALA 63 far 0 65 0 - 8.9-24.9 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 2 out of 15 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLN 64 + QB ALA 63 OK 66 85 100 78 3.7-4.0 2.9/911=33, 2062=24...(12) HA GLU 114 - QB ALA 117 poor 12 55 50 45 2.9-5.1 577/3.1=24, 2062=15...(4) HA GLU 114 - QB ALA 417 far 0 55 0 - 5.9-31.2 HA ALA 63 - QB ALA 417 far 0 64 0 - 6.3-29.2 HA GLU 114 - QB ALA 63 far 0 93 0 - 6.5-27.2 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 6.9-35.4 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.2-20.6 HA GLU 114 - QB ALA 363 far 0 93 0 - 7.3-28.4 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.6-9.5 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.2-9.5 HA GLU 85 - QB ALA 417 far 0 33 0 - 8.6-27.6 HA ALA 63 - QB ALA 117 far 0 64 0 - 8.9-24.9 HA GLU 85 - QB ALA 117 far 0 33 0 - 9.5-17.1 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 poor 20 60 33 - 3.4-6.3 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 5.7-9.6 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 6.3-9.2 QG GLU 54 - HA TYR 52 far 0 53 0 - 6.5-8.3 QG GLU 54 - HA TYR 352 far 0 53 0 - 7.2-48.4 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.9-11.8 HB VAL 119 - HA TYR 352 far 0 62 0 - 8.0-61.3 QG GLU 125 - HA TYR 352 far 0 50 0 - 8.3-47.5 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.8-20.9 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 9.3-60.3 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 9.6-65.4 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 6 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.4-4.2 1337=95, 1.8/1339=78...(21) HG2 GLN 64 - HA TYR 52 far 2 71 3 - 4.9-8.5 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.8-11.3 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 8.6-61.0 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.6-13.9 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 9.9-24.9 Violated in 18 structures by 0.35 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 2 81 3 - 4.5-8.5 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 5.7-9.6 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.9-6.4 HD2 PRO 112 - HB2 GLN 64 far 0 95 0 - 8.6-26.3 HD2 PRO 112 - HB2 GLN 364 far 0 95 0 - 9.1-44.0 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 3 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 - 8.8-12.2 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 9.2-13.6 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 5 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 65 far 0 78 0 - 5.8-8.9 HB3 GLU 81 - HA LEU 365 far 0 99 0 - 8.5-50.6 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 9.1-28.6 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 5 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 - 9.3-13.6 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.7-14.2 HB3 LEU 86 - HA LEU 365 far 0 97 0 - 10.0-46.9 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 2.5-4.0 2.1/793=81, 2.1/8287=79...(15) QD2 LEU 68 + HA LEU 65 OK 87 98 100 88 3.2-5.0 2.1/2378=73...(8) QD2 LEU 87 - HA LEU 65 far 0 76 0 - 5.4-13.8 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 8.4-20.1 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 2.1-3.9 8287=99, 2.1/793=77...(18) QD1 LEU 87 - HA LEU 65 poor 18 93 35 54 3.7-11.2 179/3.0=14, 304/2386=14...(8) QD1 LEU 87 - HA LEU 365 far 0 93 0 - 5.8-21.4 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.4-15.0 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 7.8-14.0 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 8.3-28.6 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 8.7-12.1 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 10.0-19.1 Violated in 13 structures by 0.09 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 1.8-3.9 793=100, 2.1/8287=70...(15) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.3-12.1 Violated in 6 structures by 0.05 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 4 87 5 - 5.8-14.5 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 6.1-54.0 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.1-51.0 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.1-21.4 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 7 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 - 7.3-13.7 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.1-12.3 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.2-52.7 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.7-13.6 HB3 LEU 86 - HB2 LEU 365 far 0 97 0 - 9.2-48.7 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 7 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 poor 19 98 23 84 4.7-7.5 ~2485=39, ~2378=39...(8) QD2 LEU 87 - HB2 LEU 65 far 11 76 15 - 4.4-12.7 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 8.0-21.3 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 9.2-18.3 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 9.4-27.7 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 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 LEU 87 + HB2 LEU 65 OK 23 93 48 52 2.2-10.2 179/1.8=20, 167/3.0=9...(8) QD1 LEU 87 - HB2 LEU 365 far 2 93 3 - 5.4-22.8 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 5.6-14.2 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.8-13.6 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 6.1-29.9 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 8.9-13.2 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 9.2-20.6 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.2 3.2=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 7.4-12.9 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 - 6.1-15.0 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 6.7-53.7 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 8.3-21.2 HA ALA 116 - HB3 LEU 365 far 0 99 0 - 8.8-50.8 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 6.7-11.5 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 7.1-26.3 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.3-13.8 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 7.5-44.2 HB3 GLU 81 - HB3 LEU 365 far 0 99 0 - 7.9-52.0 HB VAL 104 - HB3 LEU 65 far 0 85 0 - 8.1-13.2 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 9.6-54.6 HB2 GLU 53 - HB3 LEU 65 far 0 65 0 - 9.7-13.5 HB2 ARG 74 - HB3 LEU 65 far 0 71 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 68 - HB3 LEU 65 far 17 98 18 - 5.2-7.2 QD2 LEU 87 - HB3 LEU 65 far 11 76 15 - 4.5-14.0 QG2 VAL 119 - HB3 LEU 65 far 0 99 0 - 8.6-17.7 QG2 VAL 119 - HB3 LEU 365 far 0 99 0 - 8.8-27.6 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 9.4-21.4 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 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 LEU 87 + HB3 LEU 65 OK 35 93 53 72 2.3-11.6 318/315=18, 304/302=15...(13) QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 5.5-13.9 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.1-15.6 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 6.2-29.8 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 6.8-22.6 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 9.4-14.0 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.2 3.2=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 8.0-13.7 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 14 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 66 - HA GLU 113 poor 14 58 53 48 2.1-25.0 8302/8304=18, 185=11...(11) QB ARG 66 - HA GLU 413 far 0 58 0 - 4.9-30.9 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 6.6-18.0 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 6.6-15.2 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.7-8.7 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 7.5-46.1 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 8.2-45.8 HB3 PRO 109 - HA GLU 413 far 0 34 0 - 8.4-50.1 HB3 PRO 109 - HA ARG 366 far 0 71 0 - 8.8-46.6 HB3 PRO 109 - HA ARG 66 far 0 71 0 - 8.9-24.2 HG2 ARG 103 - HA GLU 113 far 0 29 0 - 9.3-16.9 HG LEU 96 - HA GLU 113 far 0 50 0 - 9.3-20.0 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 9.9-48.1 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 2.2-3.4 3.4=100 QG ARG 66 - HA GLU 113 poor 16 58 55 49 1.8-26.6 2417=13, 2.1/185=13...(11) ?HB3 LEU 73 - HA ARG 66 far 7 50 15 - 4.7-8.0 QG ARG 66 - HA GLU 413 far 0 58 0 - 5.7-31.1 QG ARG 74 - HA ARG 66 far 0 100 0 - 5.9-12.6 QB ALA 43 - HA ARG 66 far 0 87 0 - 6.6-12.3 QB ALA 95 - HA ARG 66 far 0 81 0 - 7.7-12.5 QG ARG 48 - HA ARG 66 far 0 65 0 - 7.7-13.0 QB ALA 95 - HA GLU 413 far 0 40 0 - 8.4-29.1 HG12 ILE 100 - HA GLU 113 far 0 49 0 - 9.1-19.3 QG ARG 74 - HA GLU 113 far 0 57 0 - 9.2-26.8 QG ARG 74 - HA GLU 413 far 0 57 0 - 9.4-32.7 QB ALA 95 - HA GLU 113 far 0 40 0 - 10.0-20.6 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 3 out of 9 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 2.7-5.2 5.4=68, 2441/3.0=62...(18) HA CYS 69 + HA ARG 66 OK 59 65 100 90 4.6-6.0 3.0/2541=48, 3.0/2546=45...(11) HD2 ARG 66 + HA GLU 113 OK 25 58 73 60 3.0-30.6 1290=16, 1.8/1289=15...(10) HB2 PHE 92 - HA ARG 66 far 9 95 10 - 5.5-17.3 HD2 ARG 66 - HA GLU 413 far 1 58 3 - 6.2-49.1 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.7-23.3 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 7.8-48.1 HB2 PHE 92 - HA GLU 413 far 0 50 0 - 8.0-50.3 HA CYS 69 - HA GLU 113 far 0 31 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 4 out of 13 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA LEU 62 + QB ARG 66 OK 61 85 85 85 2.3-5.6 4.0/8302=42, 211/941=23...(14) HD3 PRO 112 + QB ARG 66 OK 60 99 78 78 1.7-21.5 3762/3740=25...(16) HA GLU 113 + QB ARG 66 OK 45 100 60 75 2.1-25.0 3837/8302=43...(15) HD3 PRO 112 - QB ARG 366 far 15 99 15 - 2.3-27.7 HA GLU 113 - QB ARG 366 far 5 100 5 - 4.9-30.9 HA2 GLY 110 - QB ARG 66 far 2 85 3 - 4.9-26.0 HA LYS 80 - QB ARG 366 far 0 97 0 - 6.5-28.0 HA2 GLY 110 - QB ARG 366 far 0 85 0 - 6.6-34.0 HA LYS 80 - QB ARG 66 far 0 97 0 - 6.7-15.9 HA VAL 104 - QB ARG 66 far 0 100 0 - 7.8-16.7 HA VAL 104 - QB ARG 366 far 0 100 0 - 9.5-31.2 HD3 PRO 58 - QB ARG 66 far 0 92 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 7 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 0 100 0 - 4.8-11.5 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.5-12.5 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.6-11.9 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.6-13.1 HG12 ILE 100 - QB ARG 66 far 0 93 0 - 9.4-19.3 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 8 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.1 3.3=100 HB2 PHE 92 - QB ARG 66 far 5 95 5 - 4.6-16.8 HA CYS 69 - QB ARG 66 far 0 65 0 - 5.9-7.2 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 7.3-31.7 HD2 ARG 78 - QB ARG 366 far 0 68 0 - 7.9-24.9 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 8.2-17.4 HE2 LYS 80 - QB ARG 366 far 0 99 0 - 8.5-28.7 HD2 ARG 78 - QB ARG 66 far 0 68 0 - 9.8-19.7 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 8 assignments used, quality = 0.99: * HG2 GLU 67 + HA GLU 67 OK 97 100 100 97 2.7-4.0 1.8/191=63, 3.9=59...(7) HG3 GLU 60 + HA GLU 60 OK 69 70 100 98 2.8-4.1 4.2=50, 1.8/2227=41...(15) HG2 GLU 114 - HA GLU 67 far 0 90 0 - 7.1-29.3 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.3-8.5 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.3-11.4 HG3 GLU 60 - HA GLU 360 far 0 70 0 - 9.1-58.8 HG2 GLU 114 - HA GLU 367 far 0 90 0 - 9.3-52.4 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 9.7-53.2 Violated in 15 structures by 0.07 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 16 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 2.4-3.7 3.9=76, 2468/3.0=47...(8) HG3 GLU 113 - HA GLU 67 poor 13 57 23 - 2.9-30.7 HG3 GLU 113 - HA GLU 360 far 4 47 8 - 4.7-51.1 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 5.6-34.0 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.1-7.7 HG3 GLU 114 - HA GLU 67 far 0 90 0 - 6.5-30.4 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.8-8.6 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 7.2-49.8 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.4-9.5 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 8.6-53.7 QG GLU 54 - HA GLU 360 far 0 86 0 - 8.9-46.0 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 9.5-46.3 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.8-13.0 HG3 GLU 114 - HA GLU 367 far 0 90 0 - 9.9-53.1 HB VAL 119 - HA GLU 60 far 0 78 0 - 9.9-26.6 HG3 GLU 114 - HA GLU 60 far 0 78 0 - 10.0-32.9 Violated in 2 structures by 0.01 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 34 78 70 61 3.4-6.0 2.5/2488=40, 3.4/2516=35 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.9-9.6 QG GLU 90 - HA LEU 68 far 0 76 0 - 9.3-14.1 HG3 MET 83 - HA LEU 68 far 0 95 0 - 10.0-15.0 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 2.3-3.5 2.1/196=80, 2.1/195=71...(13) QG PRO 38 - HA LEU 68 far 5 99 5 - 5.1-16.7 HB2 GLU 113 - HA LEU 68 far 0 76 0 - 7.5-27.3 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.9-4.0 2.1/196=78, 806=74...(12) Violated in 16 structures by 0.15 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.8-3.6 809=84, 2.1/195=55...(13) HG LEU 65 - HA LEU 68 far 0 98 0 - 6.9-9.1 Violated in 3 structures by 0.03 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 31 83 40 94 4.1-11.3 1582/3.2=55, ~2504=49...(6) HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.7-14.1 HA2 GLY 39 - HB2 LEU 68 far 0 100 0 - 8.9-19.9 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 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 7.2-17.2 HB2 GLU 113 - HB2 LEU 68 far 0 76 0 - 8.0-25.5 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.1 3.2=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 1.9-3.2 3.2=100 HG LEU 65 - HB2 LEU 68 poor 20 98 20 - 4.2-8.2 Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 6 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 15 99 15 - 1.9-8.5 HG2 MET 83 - HA CYS 69 far 0 99 0 - 6.8-11.1 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.6-11.0 HD3 ARG 44 - HA CYS 369 far 0 99 0 - 8.4-41.7 HG2 MET 83 - HA CYS 369 far 0 99 0 - 9.4-37.7 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 3 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 5.7-19.9 HG2 PRO 112 - HA CYS 369 far 0 63 0 - 6.5-40.6 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 6 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 7 65 10 - 3.9-9.8 HD3 ARG 108 - HB2 CYS 69 far 0 60 0 - 5.9-20.5 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 6.4-14.7 HD3 ARG 108 - HB2 CYS 369 far 0 60 0 - 8.3-43.8 HB2 PHE 92 - HB2 CYS 369 far 0 93 0 - 8.5-47.5 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 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 poor 9 63 33 43 3.4-18.5 8232/2561=11, 2.3/2546=9...(8) HG2 PRO 112 - HB2 CYS 369 far 2 63 3 - 5.0-42.9 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 6 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 7 65 10 - 4.1-9.7 HD3 ARG 108 - HB3 CYS 69 far 0 60 0 - 5.9-20.6 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 7.0-15.5 HD3 ARG 108 - HB3 CYS 369 far 0 60 0 - 7.6-44.9 HB2 PHE 92 - HB3 CYS 369 far 0 93 0 - 8.7-47.1 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 6 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 12 99 13 - 3.4-9.8 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 5.2-10.7 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.2-11.3 HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 9.2-43.2 HG2 MET 83 - HB3 CYS 369 far 0 99 0 - 10.0-38.7 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QG PRO 75 - HA ARG 70 far 15 99 15 - 3.5-8.7 QB GLU 76 - HA ARG 70 far 0 96 0 - 6.0-12.5 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.0-12.1 HB2 PRO 109 - HA ARG 370 far 0 96 0 - 8.6-49.3 QB GLN 82 - HA ARG 370 far 0 83 0 - 9.7-25.5 HB VAL 104 - HA ARG 70 far 0 95 0 - 10.0-20.0 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 9 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-4.0 1.8/1193=71, 4.1=70...(13) ?HB3 LEU 73 + HA ARG 70 OK 33 59 98 57 1.6-4.9 997/314=28, 2083/2.5=17...(6) QG ARG 108 - HA ARG 370 far 5 100 5 - 2.7-31.6 QG ARG 108 - HA ARG 70 far 0 100 0 - 5.7-19.5 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 6.7-8.7 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 8.4-13.5 QB ALA 63 - HA ARG 70 far 0 81 0 - 8.9-11.5 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 9.2-16.6 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 9.7-41.4 Violated in 1 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 2 out of 3 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-4.3 1.8/1188=59, 3.0/1193=56...(17) HA LEU 73 + HA ARG 70 OK 54 99 60 91 4.4-6.8 3.5/314=47, 3.0/319=44...(12) QD ARG 46 - HA ARG 70 far 0 68 0 - 8.7-13.9 Violated in 2 structures by 0.03 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 PRO 109 - QB ARG 370 far 0 89 0 - 5.9-31.9 HD3 PRO 109 - QB ARG 70 far 0 89 0 - 7.3-21.7 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 13 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 18 59 75 41 3.5-6.6 213/2.5=20, 2566/3.3=12...(4) QG ARG 108 - QB ARG 370 far 5 100 5 - 3.0-18.3 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.4-7.3 QG ARG 108 - QB ARG 70 far 0 100 0 - 5.8-18.5 QB ALA 63 - QB ARG 70 far 0 81 0 - 6.5-8.8 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 8.3-11.8 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 8.4-12.8 QB ALA 117 - QB ARG 370 far 0 99 0 - 8.5-13.5 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 9.2-34.0 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 9.4-12.4 QB ALA 117 - QB ARG 70 far 0 99 0 - 9.6-22.7 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 9.7-16.5 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 14 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLU 85 - HA GLN 82 poor 9 45 73 28 2.0-6.5 3.5/385=11, 4.0/381=10 QB GLU 114 - HA GLN 82 far 2 32 5 - 4.0-22.9 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.8-7.8 QB GLU 85 - HA GLN 382 far 0 45 0 - 5.1-35.0 HG3 MET 83 - HA GLN 382 far 0 56 0 - 6.1-43.6 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.9-8.6 QG GLU 90 - HA GLN 82 far 0 59 0 - 6.9-14.0 HG3 MET 83 - HA GLN 71 far 0 98 0 - 7.2-12.6 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.2-9.3 QB GLU 67 - HA GLN 382 far 0 44 0 - 8.1-26.9 QG GLU 90 - HA GLN 382 far 0 59 0 - 8.1-36.8 QB GLU 114 - HA GLN 382 far 0 32 0 - 9.1-29.7 QB GLN 71 - HA GLN 371 far 0 100 0 - 9.8-33.9 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 3 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.7-3.8 1355=100, 271/2.9=59...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 7.8-11.5 HA ARG 44 - HA GLN 82 far 0 32 0 - 8.8-17.8 Violated in 11 structures by 0.06 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 13 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.4-11.1 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.3-12.7 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.3-19.7 HB3 SER 111 - QB GLN 71 far 0 92 0 - 7.5-24.2 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.4-12.0 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 8.4-17.2 HB3 SER 79 - QB GLN 71 far 0 87 0 - 8.5-16.6 QA GLY 106 - QB GLN 371 far 0 65 0 - 8.8-15.9 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 9.1-10.9 HA PRO 112 - HB3 GLN 64 far 0 91 0 - 9.6-25.6 HA GLN 71 - QB GLN 371 far 0 100 0 - 9.8-33.9 HB3 SER 111 - HB3 GLN 64 far 0 79 0 - 9.9-28.8 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 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 2.2-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 3 65 5 - 4.7-10.1 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.3-12.4 HG2 GLN 71 - QB GLN 371 far 0 100 0 - 9.1-31.9 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.6-14.0 HA ARG 44 - QB GLN 371 far 0 65 0 - 9.7-24.2 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 2 assignments used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 TRP 72 - HA TRP 372 far 0 100 0 - 8.4-43.3 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 9 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-3.0 3.0=100 QB PRO 40 + HA TRP 72 OK 28 65 83 53 1.8-10.7 1567/50=27, 230/3.0=15...(6) QB PRO 40 - HA TRP 372 far 7 65 10 - 3.3-24.5 HA ARG 44 - HA TRP 72 far 3 57 5 - 4.7-12.3 HD3 ARG 78 - HA TRP 72 far 2 98 3 - 5.2-19.0 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 7.3-16.8 HA ARG 44 - HA TRP 372 far 0 57 0 - 7.6-37.3 HB3 TRP 72 - HA TRP 372 far 0 100 0 - 8.0-43.5 HB2 ASP 37 - HA TRP 372 far 0 60 0 - 8.8-34.8 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.2-2.9 3.0=100 HA TRP 72 - HB2 TRP 372 far 0 100 0 - 8.4-43.3 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 9 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 31 65 85 56 1.6-9.8 1567/3.9=24, 227/3.0=12...(7) HA ARG 44 - HB2 TRP 72 far 7 57 13 - 2.9-11.3 QB PRO 40 - HB2 TRP 372 far 7 65 10 - 1.8-22.9 HB3 TRP 72 - HB2 TRP 372 far 0 100 0 - 6.0-42.0 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 6.1-19.7 HA ARG 44 - HB2 TRP 372 far 0 57 0 - 6.7-38.1 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 6.8-17.3 HB2 ASP 37 - HB2 TRP 372 far 0 60 0 - 9.4-32.9 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-3.0 3.0=100 HA TRP 72 - HB3 TRP 372 far 0 100 0 - 8.0-43.5 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 2 assignments used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 72 - HB3 TRP 372 far 0 100 0 - 6.0-42.0 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.9 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 87 92 100 94 2.3-3.0 752/3.0=43, 243/1783=37...(8) HG3 GLN 91 - HA LEU 373 far 0 78 0 - 9.2-44.7 HG3 GLN 91 - HA LEU 73 far 0 78 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.5-3.8 4.3=94, 2.1/1783=89...(40) ?HB3 LEU 73 + HA LEU 73 OK 90 98 100 92 2.3-3.0 754/3.0=48, 1931/1783=41...(7) QD1 LEU 89 - HA LEU 373 far 4 73 5 - 4.8-23.5 QD2 LEU 93 - HA LEU 373 far 0 99 0 - 5.8-22.9 QD1 LEU 45 - HA LEU 373 far 0 63 0 - 6.0-16.8 QD1 LEU 89 - HA LEU 73 far 0 73 0 - 6.7-14.2 QD2 LEU 93 - HA LEU 73 far 0 99 0 - 9.1-16.0 QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 1.7-4.0 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 25 39 100 62 2.3-3.0 1777/1783=20, 755/3.0=17...(8) HB3 ARG 44 - HA LEU 373 far 7 93 8 - 3.2-41.9 HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.4-12.3 QD1 LEU 73 - HA LEU 373 far 0 100 0 - 9.0-17.0 QD2 LEU 62 - HA LEU 73 far 0 100 0 - 9.6-15.0 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 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 1.5-3.7 1783=100, 3068/3061=50...(37) QD2 LEU 73 - HA LEU 373 far 0 99 0 - 9.5-15.6 Violated in 2 structures by 0.03 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 4 out of 5 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-2.9 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.3-3.0 235=46, 3.0/752=44...(10) HD2 ARG 70 + HB2 LEU 73 OK 64 99 68 95 3.2-8.1 2606/4.6=39, 2570/1.8=38...(15) HD2 ARG 70 +?HB3 LEU 73 OK 48 89 80 67 3.2-6.9 2606/998=30, 5.1/1905=24...(7) Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 13 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 1931/3.2=41, 754/4.0=40...(6) HG LEU 73 +?HB3 LEU 73 OK 85 92 100 93 2.2-3.0 2.1/1920=44, 1910=43...(9) QD1 LEU 89 - HB2 LEU 373 far 6 73 8 - 5.0-24.3 QD1 LEU 89 - HB2 LEU 73 far 2 73 3 - 5.3-14.2 QD1 LEU 45 - HB2 LEU 373 far 0 63 0 - 6.9-17.3 QD2 LEU 93 - HB2 LEU 373 far 0 99 0 - 7.3-23.7 QD2 LEU 93 - HB2 LEU 73 far 0 99 0 - 7.6-15.1 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 11 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 96 1.9-3.0 1920=46, 2.1/243=40...(11) ?HB3 LEU 73 + HB2 LEU 73 OK 24 39 100 59 1.8-1.8 1777/3.2=19, 237/3.0=15...(8) HB3 ARG 44 - HB2 LEU 373 far 2 93 3 - 5.2-42.7 HB3 ARG 44 -?HB3 LEU 373 far 2 82 3 - 5.4-41.8 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 7.8-13.9 QD2 LEU 62 - HB2 LEU 73 far 0 100 0 - 7.9-13.9 QD1 LEU 73 - HB2 LEU 373 far 0 100 0 - 8.4-17.7 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 1.9-3.1 3.2=100 QD2 LEU 73 +?HB3 LEU 73 OK 85 89 100 96 2.0-3.2 2.1/1920=45, 2.1/1910=43...(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 9 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 105 - HA PRO 75 far 0 99 0 - 6.4-26.6 HG2 PRO 109 - HA PRO 375 far 0 89 0 - 6.6-44.2 QB GLU 114 - HA PRO 375 far 0 71 0 - 7.9-31.8 QB PRO 75 - HA PRO 375 far 0 100 0 - 9.1-26.6 QB GLU 114 - HA PRO 75 far 0 71 0 - 9.3-27.5 HB2 PRO 112 - HA PRO 75 far 0 98 0 - 9.4-26.2 HG3 PRO 40 - HA PRO 75 far 0 78 0 - 9.4-22.5 HG2 PRO 109 - HA PRO 75 far 0 89 0 - 9.8-27.6 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 10 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 72 100 100 73 4.0-5.3 1731/2694=39...(6) HB2 GLU 81 - HA PRO 75 far 8 65 13 - 2.0-12.9 QB ARG 70 - HA PRO 75 far 5 99 5 - 5.4-10.4 QB GLN 82 - HA PRO 75 lone 0 96 43 0 3.3-14.5 QB GLN 82 - HA PRO 375 far 0 96 0 - 6.0-26.5 HB2 PRO 109 - HA PRO 375 far 0 100 0 - 7.2-46.5 QG PRO 75 - HA PRO 375 far 0 100 0 - 8.4-26.6 HB2 PRO 109 - HA PRO 75 far 0 100 0 - 9.4-28.9 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 9.5-47.3 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 4 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 375 far 2 78 3 - 5.4-31.0 HA GLN 107 - QB PRO 75 lone 1 78 43 2 3.3-21.3 ~1234=1 HA PRO 75 - QB PRO 375 far 0 100 0 - 9.1-26.6 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 16 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB GLU 76 - QB PRO 75 poor 20 100 20 - 3.0-5.3 QB GLN 82 - QB PRO 75 far 10 96 10 - 1.8-12.5 HB2 GLU 81 - QB PRO 75 far 7 65 10 - 1.7-11.0 HB2 PRO 109 - QB PRO 375 far 0 100 0 - 5.2-30.1 QB ARG 70 - QB PRO 75 far 0 99 0 - 5.3-9.8 QB GLN 82 - QB PRO 375 far 0 96 0 - 5.7-14.1 QG PRO 75 - QB PRO 375 far 0 100 0 - 6.2-14.1 HB2 PRO 109 - QB PRO 75 far 0 100 0 - 6.7-25.8 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 7.3-33.0 HB VAL 104 - QB PRO 75 far 0 81 0 - 7.9-21.5 HB VAL 104 - QB PRO 375 far 0 81 0 - 8.3-32.6 HG LEU 93 - QB PRO 75 far 0 97 0 - 9.1-22.3 HB2 ARG 103 - QB PRO 75 far 0 98 0 - 9.1-25.5 QB ARG 70 - QB PRO 375 far 0 99 0 - 9.2-14.6 HG LEU 93 - QB PRO 375 far 0 97 0 - 9.4-33.6 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 11 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 28 100 53 54 4.0-4.8 1010/3.0=14, ~310=14...(8) QB GLN 82 - HA GLU 76 far 0 99 0 - 4.5-12.0 QB ARG 70 - HA GLU 76 far 0 96 0 - 5.3-14.3 HB2 GLU 113 - HA GLU 76 far 0 68 0 - 5.6-32.5 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 5.8-14.0 HB VAL 104 - HA GLU 376 far 0 71 0 - 6.3-46.9 HG LEU 93 - HA GLU 376 far 0 99 0 - 6.6-47.2 HB2 PRO 109 - HA GLU 376 far 0 100 0 - 6.7-49.8 HB2 PRO 109 - HA GLU 76 far 0 100 0 - 7.9-32.3 QB GLN 82 - HA GLU 376 far 0 99 0 - 9.1-27.8 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 7 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HA ARG 103 - QB GLU 376 far 0 97 0 - 7.4-35.0 HA LEU 86 - QB GLU 76 far 0 100 0 - 8.2-17.1 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 8.3-24.7 HA LEU 86 - QB GLU 376 far 0 100 0 - 9.3-27.2 HA GLU 67 - QB GLU 76 far 0 85 0 - 9.6-16.9 HA LEU 118 - QB GLU 376 far 0 100 0 - 9.8-34.9 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.5-2.9 3.0=100 HG3 GLU 81 - HA VAL 77 far 2 60 3 - 3.4-13.9 HB2 MET 83 - HA VAL 77 far 0 60 0 - 6.0-13.6 HB2 MET 83 - HA VAL 377 far 0 60 0 - 6.8-43.7 HG3 GLU 41 - HA VAL 77 far 0 100 0 - 9.2-31.2 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 11 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 1.9-2.2 672=100, 2763/3.0=37...(8) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.8-3.2 3.2=85, 2.1/672=63...(9) QD2 LEU 86 - HA VAL 377 far 0 95 0 - 6.1-15.5 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 6.3-15.7 QG1 VAL 88 - HA VAL 77 far 0 100 0 - 6.6-16.6 QD1 LEU 118 - HA VAL 77 far 0 60 0 - 8.0-23.5 QD2 LEU 118 - HA VAL 77 far 0 96 0 - 8.1-23.5 QG1 VAL 88 - HA VAL 377 far 0 100 0 - 8.9-18.1 QD1 LEU 118 - HA VAL 377 far 0 60 0 - 9.6-25.1 QD2 LEU 118 - HA VAL 377 far 0 96 0 - 10.0-22.7 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 11 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.8-3.2 3.2=85, 2.1/672=63...(9) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 1.9-2.2 672=89, 2763/3.0=33...(8) QQG VAL 104 - HA VAL 377 far 0 93 0 - 5.9-06.1 QD2 LEU 86 - HA VAL 377 far 0 100 0 - 6.1-15.5 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 6.3-15.7 QG1 VAL 88 - HA VAL 77 far 0 81 0 - 6.6-16.6 QQG VAL 104 - HA VAL 77 far 0 93 0 - 6.9-20.3 QD2 LEU 118 - HA VAL 77 far 0 60 0 - 8.1-23.5 QG1 VAL 88 - HA VAL 377 far 0 81 0 - 8.9-18.1 QD2 LEU 118 - HA VAL 377 far 0 60 0 - 10.0-22.7 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.5-2.9 3.0=100 HB2 SER 79 - HB VAL 77 far 8 83 10 - 3.7-9.8 HA SER 79 - HB VAL 77 far 6 83 8 - 4.4-8.2 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 11 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 - 4.3-14.4 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 5.7-15.2 QG1 VAL 88 - HB VAL 77 far 0 100 0 - 8.2-16.3 QD1 LEU 118 - HB VAL 77 far 0 60 0 - 8.5-23.2 QD2 LEU 118 - HB VAL 377 far 0 96 0 - 8.5-22.0 QD2 LEU 118 - HB VAL 77 far 0 96 0 - 8.9-23.5 QD1 LEU 118 - HB VAL 377 far 0 60 0 - 9.1-24.5 QG1 VAL 88 - HB VAL 377 far 0 100 0 - 9.6-17.3 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 11 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 - 4.3-14.4 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 5.7-15.2 QQG VAL 104 - HB VAL 77 far 0 93 0 - 6.9-20.5 QQG VAL 104 - HB VAL 377 far 0 93 0 - 7.5-05.5 QG1 VAL 88 - HB VAL 77 far 0 81 0 - 8.2-16.3 QD2 LEU 118 - HB VAL 377 far 0 60 0 - 8.5-22.0 QD2 LEU 118 - HB VAL 77 far 0 60 0 - 8.9-23.5 QG1 VAL 88 - HB VAL 377 far 0 81 0 - 9.6-17.3 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 9 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 ARG 108 - HA ARG 378 far 5 99 5 - 2.7-44.3 HB3 ARG 108 - HA ARG 78 far 2 99 3 - 2.8-28.6 HG LEU 89 - HA ARG 78 far 0 60 0 - 5.6-20.9 HG LEU 89 - HA ARG 378 far 0 60 0 - 5.9-47.0 QB GLN 91 - HA ARG 378 far 0 87 0 - 8.9-27.6 HB3 LEU 87 - HA ARG 378 far 0 95 0 - 9.4-38.8 HB3 LEU 87 - HA ARG 78 far 0 95 0 - 9.6-17.3 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 19 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.8 3.8=82, 2816/3.0=67...(15) HB2 ARG 108 - HA ARG 378 far 5 100 5 - 1.3-45.9 QB LEU 84 - HA ARG 78 far 5 95 5 - 3.4-11.7 QB LEU 84 - HA ARG 378 far 5 95 5 - 4.8-25.8 HB2 ARG 108 - HA ARG 78 far 2 100 3 - 1.9-28.5 HB2 LEU 86 - HA ARG 78 far 2 100 3 - 5.0-15.4 QE MET 83 - HA ARG 78 far 2 100 3 - 4.6-9.3 QD LYS 80 - HA ARG 378 far 2 65 3 - 4.8-30.0 HB3 ARG 74 - HA ARG 78 far 2 60 3 - 3.2-12.9 QB ARG 48 - HA ARG 378 far 0 93 0 - 5.5-27.1 QD LYS 80 - HA ARG 78 far 0 65 0 - 6.0-9.3 HG3 PRO 109 - HA ARG 78 far 0 83 0 - 6.6-25.6 QE MET 83 - HA ARG 378 far 0 100 0 - 7.0-17.0 HG3 PRO 109 - HA ARG 378 far 0 83 0 - 7.6-44.0 HB2 LEU 86 - HA ARG 378 far 0 100 0 - 7.7-40.6 HB2 LEU 45 - HA ARG 378 far 0 95 0 - 9.3-40.1 HG3 ARG 103 - HA ARG 78 far 0 71 0 - 9.4-31.2 HB3 GLU 41 - HA ARG 378 far 0 65 0 - 9.8-38.5 Violated in 6 structures by 0.10 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 3.0-5.4 5.0=89, 3.0/272=86...(14) HE2 LYS 80 - HA ARG 78 far 11 87 13 - 5.4-9.6 HE2 LYS 80 - HA ARG 378 far 2 87 3 - 5.5-46.5 HB2 CYS 49 - HA ARG 378 far 0 87 0 - 8.3-42.2 HD2 ARG 66 - HA ARG 378 far 0 68 0 - 9.9-38.9 Violated in 4 structures by 0.06 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 2.5-5.5 5.0=100 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.7 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 18 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 29 100 30 96 4.0-10.3 1645/1.8=55, 1642/4.0=47...(11) HB2 ARG 108 - HB2 ARG 378 far 5 100 5 - 3.1-44.2 QB LEU 84 - HB2 ARG 78 far 5 95 5 - 5.2-12.3 QD LYS 80 - HB2 ARG 378 far 3 65 5 - 5.1-29.0 HB2 ARG 108 - HB2 ARG 78 far 2 100 3 - 4.5-29.3 QB ARG 48 - HB2 ARG 378 far 2 93 3 - 5.0-27.8 HB3 ARG 74 - HB2 ARG 78 far 2 60 3 - 2.9-14.8 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 5.6-16.1 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.7-9.9 HB2 LEU 86 - HB2 ARG 378 far 0 100 0 - 6.7-40.7 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 6.9-25.9 HG3 PRO 109 - HB2 ARG 378 far 0 83 0 - 8.1-42.2 HG3 PRO 109 - HB2 ARG 78 far 0 83 0 - 8.4-26.3 QE MET 83 - HB2 ARG 378 far 0 100 0 - 8.7-16.5 HG3 ARG 103 - HB2 ARG 78 far 0 71 0 - 8.9-29.2 HB2 LEU 45 - HB2 ARG 378 far 0 95 0 - 9.7-40.2 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 6 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.0-3.5 4.0=100 HE2 LYS 80 - HB2 ARG 78 poor 20 87 23 - 5.7-9.9 HE2 LYS 80 - HB2 ARG 378 far 4 87 5 - 6.7-45.4 HB2 CYS 49 - HB2 ARG 378 far 0 87 0 - 7.3-42.5 HD2 ARG 66 - HB2 ARG 378 far 0 68 0 - 7.9-37.9 HD3 ARG 66 - HB2 ARG 378 far 0 71 0 - 8.8-37.8 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-4.0 4.0=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 9.9-19.7 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 5 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LYS 80 - HA LYS 380 far 5 100 5 - 3.1-47.0 QB ARG 66 - HA LYS 380 far 0 96 0 - 6.5-28.0 QB ARG 66 - HA LYS 80 far 0 96 0 - 6.7-15.9 HB3 PRO 109 - HA LYS 80 far 0 95 0 - 9.1-23.6 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 9 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 2.3-4.2 1.8/730=74, 4.2=72...(9) QG ARG 48 - HA LYS 380 far 7 100 8 - 3.2-34.4 ?HB3 LEU 73 - HA LYS 80 far 5 45 10 - 4.6-11.5 HG LEU 45 - HA LYS 380 far 2 99 3 - 4.0-45.0 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 5.5-46.6 QG ARG 46 - HA LYS 380 far 0 71 0 - 8.0-26.3 QB ALA 43 - HA LYS 380 far 0 95 0 - 8.7-16.8 QB ALA 43 - HA LYS 80 far 0 95 0 - 9.6-15.5 Violated in 3 structures by 0.04 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 1 out of 18 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.0-4.3 289/3.0=65, 2.5/730=62...(18) QB LEU 84 - HA LYS 80 poor 19 93 23 89 3.5-8.5 2.5/2861=50, 3.4/2904=29...(8) HB2 LEU 45 - HA LYS 380 far 9 93 10 - 3.7-45.3 HB2 ARG 108 - HA LYS 80 far 8 78 10 - 1.9-24.6 QD LYS 80 - HA LYS 380 far 5 100 5 - 4.6-31.6 ?HB3 LEU 73 - HA LYS 80 far 3 30 10 - 4.6-11.5 HG2 ARG 78 - HA LYS 80 far 2 65 3 - 4.8-9.4 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 5.4-44.8 QB LEU 84 - HA LYS 380 far 0 93 0 - 5.6-30.9 HG2 ARG 70 - HA LYS 80 far 0 100 0 - 5.7-17.2 HG LEU 89 - HA LYS 80 far 0 97 0 - 6.1-16.2 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 6.8-11.9 HB2 ARG 108 - HA LYS 380 far 0 78 0 - 7.2-43.9 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 7.4-46.2 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 7.7-42.4 HG3 PRO 109 - HA LYS 80 far 0 99 0 - 7.9-21.5 HG3 ARG 103 - HA LYS 80 far 0 100 0 - 9.8-26.2 Violated in 11 structures by 0.18 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.8-4.7 727=100, 2.5/741=78...(17) HD2 ARG 78 - HA LYS 80 far 9 87 10 - 4.8-9.9 HE2 LYS 80 - HA LYS 380 far 5 100 5 - 4.4-46.6 HB2 CYS 49 - HA LYS 380 far 3 100 3 - 4.5-47.3 HD2 ARG 78 - HA LYS 380 far 0 87 0 - 6.4-41.8 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 7.4-42.9 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 9.2-18.2 Violated in 0 structures by 0.00 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 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 LYS 80 - HB2 LYS 380 far 5 100 5 - 3.1-47.0 HA LEU 45 - HB2 LYS 380 far 5 65 8 - 2.2-49.3 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.2-11.1 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.6-18.0 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 6.8-47.4 HA VAL 104 - HB2 LYS 80 far 0 99 0 - 6.8-22.6 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 7.9-25.0 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 8.2-45.8 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 9.2-18.4 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 9 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 LYS 80 - HB2 LYS 380 far 5 100 5 - 3.9-49.0 QG ARG 48 - HB2 LYS 380 far 2 100 3 - 4.5-36.0 HG LEU 45 - HB2 LYS 380 far 2 99 3 - 4.2-46.8 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 6.7-18.3 QG ARG 46 - HB2 LYS 380 far 0 71 0 - 7.2-27.9 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 8.5-16.0 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 18 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-3.5 3.4=78, 2.5/2868=37...(18) QB LEU 84 - HB2 LYS 80 far 9 93 10 - 3.7-9.6 HB2 LEU 45 - HB2 LYS 380 far 7 93 8 - 2.1-47.1 HB2 ARG 108 - HB2 LYS 80 far 6 78 8 - 3.5-24.0 QD LYS 80 - HB2 LYS 380 far 5 100 5 - 2.6-33.8 HG2 ARG 70 - HB2 LYS 380 far 2 100 3 - 3.3-43.5 HG LEU 89 - HB2 LYS 80 far 0 97 0 - 4.9-18.4 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 5.3-18.8 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 7.3-10.8 HG3 PRO 109 - HB2 LYS 80 far 0 99 0 - 7.4-21.5 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 7.5-32.7 HG2 ARG 78 - HB2 LYS 380 far 0 65 0 - 7.7-41.8 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 8.0-13.3 HG3 ARG 103 - HB2 LYS 80 far 0 100 0 - 8.8-25.6 HB2 ARG 108 - HB2 LYS 380 far 0 78 0 - 8.8-45.8 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 9.9-48.2 Violated in 8 structures by 0.08 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-4.4 5.0=100 HE2 LYS 80 - HB2 LYS 380 far 5 100 5 - 2.1-49.0 HB2 CYS 49 - HB2 LYS 380 far 5 100 5 - 6.6-49.2 HD2 ARG 78 - HB2 LYS 380 far 4 87 5 - 6.2-42.1 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 7.0-11.1 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 7.9-44.9 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 8.5-18.7 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 QG PRO 75 - HA GLU 81 far 8 65 13 - 1.5-12.2 QB GLN 82 - HA GLU 81 far 7 92 8 - 4.7-5.6 HB2 GLU 113 - HA GLU 81 far 2 100 3 - 4.5-24.0 QB GLN 82 - HA GLU 381 far 0 92 0 - 5.3-32.6 QB GLU 76 - HA GLU 81 far 0 76 0 - 5.7-13.1 HG LEU 93 - HA GLU 81 far 0 89 0 - 6.5-20.1 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 8.0-54.6 HB2 PRO 109 - HA GLU 81 far 0 76 0 - 8.8-25.0 QG PRO 75 - HA GLU 381 far 0 65 0 - 9.4-31.2 HB2 PRO 109 - HA GLU 381 far 0 76 0 - 9.9-48.5 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 10 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 5.0-25.3 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 5.6-15.7 HB VAL 104 - HA GLU 81 far 0 68 0 - 7.8-20.4 HB2 LEU 93 - HA GLU 81 far 0 98 0 - 7.8-21.5 HB2 ARG 74 - HA GLU 381 far 0 87 0 - 7.9-41.3 HB3 GLN 101 - HA GLU 81 far 0 97 0 - 8.1-24.7 HB2 LEU 65 - HA GLU 381 far 0 99 0 - 8.3-50.5 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 9.0-54.2 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.5-4.2 2906=92, 1.8/1375=81...(14) QG GLN 82 + HA GLU 81 OK 23 63 63 59 3.8-6.4 4.8/2918=25, 1052/3.0=18...(6) HG2 GLU 85 - HA GLU 81 lone 4 65 38 17 1.8-10.4 1085/2916=14, 2906=3 HG2 GLU 85 - HA GLU 381 far 2 65 3 - 5.2-54.2 QG GLN 105 - HA GLU 81 lone 0 89 43 0 3.4-24.1 QG GLN 107 - HA GLU 81 far 0 81 0 - 6.2-19.9 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 6.3-52.4 QG GLN 82 - HA GLU 381 far 0 63 0 - 7.2-33.9 HG2 GLU 76 - HA GLU 81 far 0 57 0 - 7.6-15.1 HG2 GLU 114 - HA GLU 81 far 0 65 0 - 7.7-25.0 QG GLN 107 - HA GLU 381 far 0 81 0 - 8.3-33.1 HG2 GLU 114 - HA GLU 381 far 0 65 0 - 8.7-45.6 Violated in 5 structures by 0.03 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 21 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 58 - HB3 GLU 60 far 6 81 8 - 4.8-8.4 HA2 GLY 110 - HB2 GLU 381 far 5 93 5 - 4.1-45.8 HA2 GLY 110 - HB2 GLU 113 far 4 57 8 - 3.8-9.2 HA2 GLY 110 - HB2 GLU 81 far 2 93 3 - 4.7-28.7 HA GLU 81 - HB2 GLU 113 far 2 67 3 - 4.5-24.0 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.4 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 6.8-62.3 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 7.1-53.3 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.1-10.6 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 7.2-62.6 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 7.9-21.6 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 8.0-54.6 QA GLY 128 - HB2 GLU 113 far 0 66 0 - 8.1-25.5 HD2 PRO 40 - HB2 GLU 381 far 0 96 0 - 8.6-43.5 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 9.0-19.2 HD2 PRO 40 - HB2 GLU 81 far 0 96 0 - 9.1-28.0 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 9.2-49.3 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 9.4-46.2 HD3 PRO 98 - HB3 GLU 60 far 0 97 0 - 9.5-23.3 QA GLY 128 - HB3 GLU 360 far 0 96 0 - 9.6-43.5 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 22 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 ARG 74 - HB2 GLU 81 far 2 87 3 - 3.5-14.8 HB3 GLU 81 - HB2 GLU 113 far 2 67 3 - 3.8-26.5 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 4.6-27.4 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 5.8-25.5 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 5.9-51.4 HB2 LEU 93 - HB2 GLU 81 far 0 98 0 - 6.6-19.9 HB3 GLN 101 - HB2 GLU 81 far 0 97 0 - 6.8-25.1 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 6.8-44.2 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 7.6-16.1 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 7.7-51.2 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 7.8-55.3 HB VAL 104 - HB2 GLU 81 far 0 68 0 - 7.8-21.0 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.5-10.2 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 8.6-33.6 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.7-56.0 HB2 ARG 74 - HB2 GLU 113 far 0 52 0 - 8.7-28.9 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.8-12.0 HB3 ARG 103 - HB2 GLU 81 far 0 76 0 - 9.2-24.8 HB2 ARG 74 - HB2 GLU 413 far 0 52 0 - 9.6-49.0 HB2 LEU 65 - HB2 GLU 381 far 0 99 0 - 9.8-52.5 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 27 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=82, 138/1.8=63...(18) HG2 GLU 85 - HB2 GLU 81 poor 18 65 28 - 2.1-12.0 HG2 GLU 114 - HB2 GLU 113 poor 8 37 23 - 3.4-7.3 QG GLN 82 - HB2 GLU 81 far 8 63 13 - 3.0-7.1 HG2 GLU 85 - HB2 GLU 381 far 3 65 5 - 3.0-56.1 HG2 GLU 114 - HB2 GLU 413 far 1 37 3 - 3.6-52.5 QG GLN 105 - HB2 GLU 81 lone 0 89 33 0 2.9-25.3 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 4.8-19.7 HG2 GLU 76 - HB2 GLU 113 far 0 31 0 - 5.2-34.0 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 5.4-26.0 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 5.8-22.4 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 5.9-54.3 HG2 GLU 76 - HB2 GLU 81 far 0 57 0 - 6.3-16.4 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 6.6-35.5 QG GLN 107 - HB2 GLU 81 far 0 81 0 - 6.7-21.3 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 6.7-13.1 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.7-9.5 QG GLN 107 - HB2 GLU 413 far 0 47 0 - 6.9-33.4 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 7.7-27.1 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 7.7-26.6 HG2 GLU 60 - HB3 GLU 360 far 0 92 0 - 7.8-60.3 HG2 GLU 114 - HB2 GLU 381 far 0 65 0 - 7.9-47.5 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 8.2-52.3 HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 8.6-53.9 QG GLN 107 - HB2 GLU 381 far 0 81 0 - 9.0-35.0 HG2 GLU 60 - HB2 GLU 113 far 0 61 0 - 9.1-33.9 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 21 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 110 - HB3 GLU 81 far 5 93 5 - 3.3-29.2 HA2 GLY 110 - HB2 ARG 74 far 4 76 5 - 3.8-30.9 HA2 GLY 110 - HB3 GLU 113 far 3 40 8 - 4.0-10.7 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 5.0-25.3 HD3 PRO 112 - HB2 ARG 374 far 0 50 0 - 5.4-45.5 HA ARG 48 - HB2 ARG 374 far 0 86 0 - 5.5-41.1 HA GLU 81 - HB2 ARG 74 far 0 86 0 - 5.6-15.7 HA2 GLY 110 - HB3 GLU 381 far 0 93 0 - 5.7-45.5 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.1-7.4 HD3 PRO 112 - HB2 ARG 74 far 0 50 0 - 6.4-24.0 HA2 GLY 110 - HB2 ARG 374 far 0 76 0 - 7.2-52.6 HD2 PRO 40 - HB2 ARG 374 far 0 79 0 - 7.3-42.3 HA GLU 81 - HB2 ARG 374 far 0 86 0 - 7.9-41.3 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 8.1-22.1 QA GLY 128 - HB3 GLU 113 far 0 46 0 - 8.5-25.2 HA2 GLY 110 - HB3 GLU 413 far 0 40 0 - 8.5-54.7 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 9.0-54.2 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 9.1-21.6 HD2 PRO 40 - HB3 GLU 81 far 0 96 0 - 9.1-27.9 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 9.7-47.6 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 31 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 5 92 5 - 3.6-5.9 QB GLU 76 - HB2 ARG 74 far 4 59 8 - 3.3-8.7 QG PRO 75 - HB3 GLU 81 far 3 65 5 - 3.4-11.6 HB2 GLU 113 - HB3 GLU 81 far 2 100 3 - 3.8-26.5 HB2 GLU 81 - HB2 ARG 74 far 2 86 3 - 3.5-14.8 QG PRO 75 - HB2 ARG 74 far 1 50 3 - 3.9-6.2 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 4.5-13.4 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 4.5-34.0 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 4.5-21.1 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 4.6-27.4 HG LEU 93 - HB3 GLU 81 far 0 89 0 - 5.4-19.9 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 5.9-51.4 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 6.0-52.3 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 6.5-10.4 QB GLU 76 - HB3 GLU 113 far 0 30 0 - 7.0-29.3 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 7.2-13.3 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 7.8-55.3 QG PRO 75 - HB3 GLU 413 far 0 25 0 - 8.0-31.3 HB2 PRO 109 - HB2 ARG 374 far 0 59 0 - 8.3-50.4 HB2 PRO 109 - HB2 ARG 74 far 0 59 0 - 8.4-29.2 QG PRO 75 - HB3 GLU 113 far 0 25 0 - 8.5-27.6 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 8.6-33.6 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.7-56.0 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 8.7-27.5 HB2 GLU 113 - HB2 ARG 74 far 0 86 0 - 8.7-28.9 QB GLU 54 - HB3 GLU 413 far 0 47 0 - 8.8-40.5 HG LEU 68 - HB3 GLU 113 far 0 26 0 - 9.0-27.9 HB2 GLU 113 - HB2 ARG 374 far 0 86 0 - 9.6-49.0 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 9.9-32.6 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 34 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 13 63 63 33 2.9-6.9 4.3/2919=20...(3) QG GLN 105 - HB3 GLU 81 far 11 89 13 - 3.3-25.8 HG2 GLU 114 - HB3 GLU 113 poor 8 25 33 - 3.0-7.3 HG2 GLU 76 - HB2 ARG 74 far 8 43 18 - 3.3-11.7 HG2 GLU 85 - HB3 GLU 381 far 3 65 5 - 3.7-55.9 HG2 GLU 85 - HB3 GLU 81 lone 1 65 33 2 2.7-11.1 2906/3.0=1 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 4.8-15.2 HG2 GLU 114 - HB3 GLU 413 far 0 25 0 - 4.9-53.9 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 5.2-27.3 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 5.7-20.5 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 5.9-17.9 QG GLN 105 - HB2 ARG 374 far 0 71 0 - 6.1-28.2 HG2 GLU 85 - HB2 ARG 374 far 0 50 0 - 6.3-43.0 HG2 GLU 114 - HB2 ARG 74 far 0 50 0 - 6.4-29.5 HG2 GLU 76 - HB3 GLU 113 far 0 21 0 - 6.4-35.1 QG GLN 107 - HB2 ARG 374 far 0 63 0 - 6.6-33.1 QG GLN 107 - HB3 GLU 81 far 0 81 0 - 6.6-22.1 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 6.6-35.3 HG2 GLU 76 - HB3 GLU 81 far 0 57 0 - 6.6-15.9 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 6.7-27.5 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 6.9-53.9 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 6.9-34.6 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 7.5-13.6 QG GLN 107 - HB2 ARG 74 far 0 63 0 - 7.6-24.6 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 7.6-23.2 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 7.7-53.7 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.7-27.1 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 7.9-55.1 QG GLN 107 - HB3 GLU 381 far 0 81 0 - 8.0-34.4 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 8.6-14.9 HG2 GLU 81 - HB2 ARG 374 far 0 86 0 - 8.7-42.1 HG2 GLU 60 - HB3 GLU 113 far 0 43 0 - 8.9-34.7 HG2 GLU 114 - HB3 GLU 381 far 0 65 0 - 9.4-47.2 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 3 out of 37 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 93 + HA LEU 89 OK 33 82 90 45 1.5-6.8 2.1/3278=27, ~853=9...(5) QB ARG 70 + HA GLN 71 OK 33 43 100 78 3.8-4.7 276/2.9=56, ~285=22...(5) HB2 GLU 81 - HA GLN 82 poor 18 92 23 86 4.3-5.8 2922/2.9=34, ~1062=31...(12) QB GLN 82 - HA GLN 382 far 10 100 10 - 2.4-31.4 QG PRO 75 - HA GLN 82 far 10 96 10 - 2.4-13.3 QB GLU 76 - HA GLN 82 far 5 99 5 - 3.3-12.8 HB2 GLU 81 - HA GLN 382 far 5 92 5 - 4.1-52.9 QG PRO 75 - HA GLN 71 far 3 53 5 - 3.5-11.4 QB GLU 76 - HA GLN 71 far 0 56 0 - 5.1-14.1 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 5.1-24.0 QB GLU 76 - HA LEU 389 far 0 79 0 - 5.5-30.9 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 5.8-17.1 HG LEU 93 - HA LEU 389 far 0 82 0 - 6.7-58.7 QB ARG 70 - HA GLN 82 far 0 83 0 - 6.8-14.4 QB ARG 70 - HA GLN 382 far 0 83 0 - 6.9-26.9 HB2 PRO 109 - HA GLN 82 far 0 99 0 - 7.0-24.0 HB2 PRO 109 - HA GLN 382 far 0 99 0 - 7.0-46.6 QG PRO 75 - HA GLN 382 far 0 96 0 - 7.0-29.8 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.4-18.7 QG PRO 75 - HA LEU 389 far 0 75 0 - 7.5-34.3 QB GLN 82 - HA LEU 89 far 0 83 0 - 7.5-12.2 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.7-22.7 HB2 ARG 103 - HA LEU 89 far 0 82 0 - 8.0-12.1 HB2 GLU 113 - HA GLN 71 far 0 45 0 - 8.4-30.3 HG LEU 93 - HA GLN 82 far 0 100 0 - 8.5-15.8 QB ARG 70 - HA LEU 389 far 0 62 0 - 8.5-31.2 QB GLN 82 - HA LEU 389 far 0 83 0 - 8.6-36.3 HB2 ARG 103 - HA LEU 389 far 0 82 0 - 8.7-59.8 QG PRO 75 - HA LEU 89 far 0 75 0 - 8.8-19.1 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 8.9-50.4 QB GLU 76 - HA GLN 382 far 0 99 0 - 9.0-27.5 HB2 GLU 81 - HA LEU 389 far 0 71 0 - 9.3-58.2 QB GLU 54 - HA LEU 389 far 0 64 0 - 9.4-48.9 QB ARG 70 - HA LEU 89 far 0 62 0 - 9.5-17.3 HB3 PRO 98 - HA LEU 89 far 0 77 0 - 9.6-16.3 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 23 assignments used, quality = 0.96: * QG GLN 82 + HA GLN 82 OK 90 100 100 90 2.1-3.3 3.5=76, 1056/2.9=40...(5) HG3 GLN 71 + HA GLN 71 OK 55 59 100 94 2.4-4.0 4.2=44, 272/2.9=43...(8) HG2 GLU 81 - HA GLN 82 poor 20 63 43 74 3.4-6.7 ~2914=22, ~1058=18...(11) QG GLN 82 - HA GLN 382 far 8 100 8 - 3.4-32.6 HG2 GLU 81 - HA GLN 382 far 3 63 5 - 1.9-50.9 HG2 GLU 113 - HA GLN 82 far 2 83 3 - 4.2-22.8 QB GLU 90 - HA LEU 389 far 1 49 3 - 4.6-40.8 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.1-5.5 QG GLN 107 - HA GLN 382 far 0 99 0 - 5.2-31.6 QG GLN 107 - HA LEU 89 far 0 80 0 - 6.5-14.2 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 6.7-22.5 QB GLU 90 - HA GLN 82 far 0 68 0 - 7.1-12.0 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 7.3-18.9 QG GLN 107 - HA GLN 82 far 0 99 0 - 7.5-19.0 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 8.1-39.8 HG2 GLU 113 - HA GLN 71 far 0 43 0 - 8.2-30.8 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 8.5-52.4 QB GLU 90 - HA GLN 382 far 0 68 0 - 9.1-36.6 QG GLN 82 - HA LEU 89 far 0 83 0 - 9.2-13.2 HG2 GLU 81 - HA LEU 389 far 0 45 0 - 9.7-56.5 QG GLN 82 - HA LEU 389 far 0 83 0 - 9.7-37.6 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 9.8-22.9 QG GLN 107 - HA GLN 371 far 0 57 0 - 10.0-34.7 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 16 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 82 - QB GLN 382 far 10 100 10 - 2.4-31.4 QA GLY 106 - QB GLN 382 far 2 100 3 - 5.5-19.0 HA PRO 112 - QB GLN 82 far 0 65 0 - 6.3-16.7 HA GLN 105 - QB GLN 82 far 0 81 0 - 6.9-20.9 HA GLN 105 - QB GLN 382 far 0 81 0 - 7.1-32.4 QA GLY 106 - QB GLN 82 far 0 100 0 - 7.1-18.1 HA ALA 115 - QB GLN 82 far 0 90 0 - 7.3-19.5 HA LEU 89 - QB GLN 82 far 0 89 0 - 7.5-12.2 HA GLN 91 - QB GLN 382 far 0 89 0 - 7.6-35.7 HA ALA 115 - QB GLN 382 far 0 90 0 - 8.3-31.2 HA LEU 89 - QB GLN 382 far 0 89 0 - 8.6-36.3 HA PRO 112 - QB GLN 382 far 0 65 0 - 8.6-30.4 HA ALA 116 - QB GLN 82 far 0 63 0 - 9.5-18.1 HA GLN 59 - QB GLN 382 far 0 100 0 - 9.6-32.6 QD PRO 38 - QB GLN 82 far 0 71 0 - 9.9-23.7 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 9 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 poor 15 63 33 72 3.4-6.5 ~2914=21, 2911/3.5=17...(11) QG GLN 82 - QB GLN 382 far 10 100 10 - 1.9-16.6 QG GLN 107 - QB GLN 382 far 5 99 5 - 3.1-16.2 HG2 GLU 81 - QB GLN 382 far 3 63 5 - 2.9-32.7 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 5.0-19.1 QG GLN 107 - QB GLN 82 far 0 99 0 - 6.3-17.4 QB GLU 90 - QB GLN 82 far 0 68 0 - 7.2-11.7 QB GLU 90 - QB GLN 382 far 0 68 0 - 7.8-20.0 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 MET 83 - HA MET 383 far 5 100 5 - 4.3-42.2 HB VAL 77 - HA MET 83 far 0 60 0 - 5.5-13.4 HG3 GLU 81 - HA MET 383 far 0 100 0 - 6.2-47.7 HG3 GLU 81 - HA MET 83 far 0 100 0 - 6.7-8.7 HG3 GLU 41 - HA MET 83 far 0 68 0 - 7.5-19.6 HB VAL 77 - HA MET 383 far 0 60 0 - 7.5-40.1 HG3 GLU 113 - HA MET 83 far 0 100 0 - 8.8-19.7 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 7 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.7 3.9=100 HD3 ARG 44 - HA MET 83 far 7 95 8 - 4.3-14.6 HG2 MET 83 - HA MET 383 far 3 100 3 - 5.0-39.8 HD3 ARG 44 - HA MET 383 far 2 95 3 - 4.1-43.7 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.6-10.0 HB2 CYS 69 - HA MET 383 far 0 99 0 - 9.5-41.6 HB3 PHE 50 - HA MET 383 far 0 85 0 - 9.7-47.2 Violated in 1 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 5 100 5 - 4.3-42.2 HD2 PRO 109 - HB2 MET 83 far 0 100 0 - 6.3-18.4 HD2 PRO 109 - HB2 MET 383 far 0 100 0 - 8.0-43.5 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 6 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 MET 83 - HB2 MET 383 far 5 100 5 - 2.4-40.1 HD3 ARG 44 - HB2 MET 383 far 5 95 5 - 3.9-43.7 HB2 CYS 69 - HB2 MET 83 far 2 99 3 - 5.4-10.0 HD3 ARG 44 - HB2 MET 83 far 2 95 3 - 4.7-12.9 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 9.8-41.6 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 23 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 55 87 70 90 2.7-6.4 1639=40, 1636/816=32...(13) HB2 LEU 86 - HA LEU 84 poor 20 98 20 - 4.2-7.0 ?HB3 LEU 73 - HA LEU 84 poor 8 28 30 - 2.6-11.5 QE MET 83 - HA LEU 384 far 7 87 8 - 3.5-18.5 QB LEU 84 - HA LEU 384 far 5 100 5 - 1.8-31.1 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 5.5-46.9 HG LEU 89 - HA LEU 84 far 0 73 0 - 5.9-10.6 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.2-11.0 QD LYS 80 - HA LEU 384 far 0 93 0 - 6.5-28.8 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 6.7-17.6 HG3 PRO 109 - HA LEU 84 far 0 99 0 - 7.2-19.1 HB2 ARG 108 - HA LEU 84 far 0 99 0 - 7.2-19.9 QB ARG 48 - HA LEU 384 far 0 65 0 - 7.4-32.4 HG3 PRO 109 - HA LEU 384 far 0 99 0 - 7.6-45.3 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 7.8-13.8 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 7.8-43.6 HB2 ARG 108 - HA LEU 384 far 0 99 0 - 8.3-42.8 HG LEU 89 - HA LEU 384 far 0 73 0 - 8.4-53.4 HG2 ARG 78 - HA LEU 384 far 0 95 0 - 8.6-38.3 HB2 LEU 62 - HA LEU 84 far 0 100 0 - 8.8-20.2 QB ARG 48 - HA LEU 84 far 0 65 0 - 8.9-13.2 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 12 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-4.2 812=83, 321/2.5=77...(13) HG LEU 87 + HA LEU 84 OK 79 97 83 99 1.8-6.2 2.1/3123=62, 2.1/3124=46...(18) HG LEU 86 + HA LEU 84 OK 24 95 38 69 3.2-7.6 3075/383=27...(9) HG LEU 84 - HA LEU 384 far 5 100 5 - 3.4-45.4 HG3 PRO 112 - HA LEU 84 far 5 100 5 - 4.0-19.0 HG LEU 87 - HA LEU 384 far 5 97 5 - 4.5-44.8 HG LEU 86 - HA LEU 384 far 2 95 3 - 3.4-45.9 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 7.1-15.1 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 7.2-15.4 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 7.2-45.2 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 8.8-41.9 HB3 GLU 41 - HA LEU 384 far 0 76 0 - 9.6-43.9 Violated in 9 structures by 0.07 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.4-3.3 816=81, 2.1/812=52...(20) QD1 LEU 87 + HA LEU 84 OK 74 100 75 99 1.4-5.6 3123=76, 2.1/3124=40...(15) ?HB3 LEU 73 - HA LEU 84 poor 11 95 30 38 2.6-11.5 1636/1639=10...(7) QD1 LEU 84 - HA LEU 384 far 5 100 5 - 1.8-19.8 QD1 LEU 87 - HA LEU 384 far 3 100 3 - 3.9-21.8 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 6.0-9.7 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.0-12.1 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 8.6-28.7 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 9.1-23.2 QD2 LEU 45 - HA LEU 84 far 0 97 0 - 9.5-16.7 Violated in 1 structures by 0.01 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 11 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 far 11 65 18 - 3.5-8.5 HA LEU 84 - QB LEU 384 far 5 100 5 - 1.8-31.1 HA LEU 62 - QB LEU 84 far 0 87 0 - 4.9-17.6 HA LYS 80 - QB LEU 384 far 0 65 0 - 5.6-30.9 HA LEU 93 - QB LEU 84 far 0 97 0 - 6.4-15.5 HA2 GLY 94 - QB LEU 84 far 0 99 0 - 8.5-17.1 HA3 GLY 94 - QB LEU 84 far 0 71 0 - 8.7-17.2 HA LEU 45 - QB LEU 384 far 0 100 0 - 9.5-32.9 HA LEU 62 - QB LEU 384 far 0 87 0 - 9.5-33.1 HA2 GLY 94 - QB LEU 384 far 0 99 0 - 9.8-39.8 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 16 assignments used, quality = 0.98: * HG LEU 84 + QB LEU 84 OK 98 100 100 98 2.1-2.4 2.5=90, 2.1/2994=31...(16) HG3 PRO 112 - QB LEU 84 poor 20 100 20 - 2.2-18.7 HG LEU 87 - QB LEU 84 far 17 97 18 - 2.0-7.1 HG LEU 87 - QB LEU 384 far 5 97 5 - 1.7-30.2 HG LEU 84 - QB LEU 384 far 0 100 0 - 4.2-30.8 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.8-8.6 HG LEU 86 - QB LEU 384 far 0 95 0 - 4.8-31.2 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 5.6-30.6 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 6.3-26.1 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 6.8-15.1 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 7.0-15.4 HB ILE 100 - QB LEU 84 far 0 100 0 - 8.4-18.2 HB3 GLU 41 - QB LEU 384 far 0 76 0 - 8.7-29.4 HG2 ARG 103 - QB LEU 84 far 0 93 0 - 9.2-18.2 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 9.9-33.3 HG2 ARG 103 - QB LEU 384 far 0 93 0 - 10.0-38.8 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 11 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.0-2.6 2.5=100 QD1 LEU 87 + QB LEU 84 OK 59 100 60 98 1.8-6.3 3123/2.5=45, 3117=43...(26) ?HB3 LEU 73 - QB LEU 84 far 12 95 13 - 2.7-11.9 QD1 LEU 87 - QB LEU 384 far 5 100 5 - 2.9-09.5 QD1 LEU 84 - QB LEU 384 far 5 100 5 - 3.7-07.8 QD2 LEU 89 - QB LEU 84 far 5 100 5 - 4.0-8.7 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.2-12.3 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 6.7-15.7 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 8.6-10.8 QD2 LEU 45 - QB LEU 384 far 0 97 0 - 9.8-09.7 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 16 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.5 2.5=100 QG GLU 90 - HA GLU 85 far 7 89 8 - 4.2-9.8 QB GLU 85 - HA GLU 385 far 5 100 5 - 3.5-37.3 QG GLU 90 - HA GLU 385 far 4 89 5 - 3.6-39.0 HB2 PRO 112 - HA GLU 85 far 2 71 3 - 4.7-16.5 QB GLN 105 - HA GLU 85 lone 0 63 35 1 3.2-15.6 HG2 PRO 109 - HA GLU 385 far 0 89 0 - 5.5-50.8 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 5.8-17.1 QB GLU 114 - HA GLU 85 far 0 98 0 - 5.8-19.5 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 6.4-51.3 HB2 LEU 118 - HA GLU 385 far 0 100 0 - 6.7-56.4 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.3-9.6 HG3 MET 83 - HA GLU 385 far 0 65 0 - 7.8-46.4 QB GLU 114 - HA GLU 385 far 0 98 0 - 8.7-31.9 QB GLN 105 - HA GLU 385 far 0 63 0 - 8.9-38.4 HB2 LEU 118 - HA GLU 85 far 0 100 0 - 9.8-15.0 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 9 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 2.0-4.2 1389=72, 1.8/326=70...(7) HB2 LEU 89 - HA GLU 85 lone 13 99 75 17 1.5-6.8 ~1088=8, 1144/409=4...(4) HG3 GLU 85 - HA GLU 385 far 0 100 0 - 4.9-56.3 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 4.9-56.0 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 7.0-22.3 HB VAL 119 - HA GLU 385 far 0 97 0 - 7.4-59.2 HG3 GLU 76 - HA GLU 385 far 0 71 0 - 8.8-43.5 HG3 GLU 76 - HA GLU 85 far 0 71 0 - 9.1-17.0 HG3 GLU 114 - HA GLU 385 far 0 97 0 - 9.6-47.0 Violated in 8 structures by 0.13 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 12 assignments used, quality = 0.97: * HG2 GLU 85 + HA GLU 85 OK 97 100 100 97 2.0-3.9 1390=79, 1.8/325=63...(5) QG GLN 105 - HA GLU 85 far 7 97 8 - 3.8-16.7 HG2 GLU 81 - HA GLU 85 far 5 65 8 - 4.1-12.8 HG2 GLU 85 - HA GLU 385 far 0 100 0 - 4.8-55.5 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 5.2-53.8 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 6.0-21.5 HG2 GLN 101 - HA GLU 85 far 0 90 0 - 6.1-16.2 HG2 GLU 76 - HA GLU 385 far 0 100 0 - 8.1-42.0 HB2 PRO 58 - HA GLU 85 far 0 100 0 - 8.7-21.5 HG2 GLU 76 - HA GLU 85 far 0 100 0 - 8.8-17.2 HB2 PRO 98 - HA GLU 85 far 0 98 0 - 8.8-22.3 HG2 GLU 114 - HA GLU 385 far 0 100 0 - 9.3-46.4 Violated in 6 structures by 0.12 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 85 - QB GLU 385 far 5 100 5 - 3.5-37.3 HA GLU 114 - QB GLU 85 far 0 93 0 - 7.4-18.3 HA ALA 63 - QB GLU 385 far 0 63 0 - 9.2-31.8 HA ALA 63 - QB GLU 85 far 0 63 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 14 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 81 - QB GLU 385 far 3 65 5 - 3.4-36.5 QG GLN 105 - QB GLU 85 lone 3 97 28 9 3.8-14.8 3599/3033=8 HG2 GLU 81 - QB GLU 85 lone 1 65 35 6 1.8-10.8 2911/3042=6 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 5.6-17.9 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 6.2-38.3 HG2 GLU 76 - QB GLU 85 far 0 100 0 - 6.3-15.7 HG2 GLN 101 - QB GLU 85 far 0 90 0 - 6.5-14.1 HG2 GLU 76 - QB GLU 385 far 0 100 0 - 6.7-27.1 QG GLN 105 - QB GLU 385 far 0 97 0 - 8.1-24.0 HB2 PRO 98 - QB GLU 85 far 0 98 0 - 8.4-19.6 HG2 GLN 101 - QB GLU 385 far 0 90 0 - 8.9-41.9 HB2 PRO 58 - QB GLU 85 far 0 100 0 - 9.0-19.1 HG2 GLU 114 - QB GLU 385 far 0 100 0 - 9.9-29.7 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 25 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 103 + HA ARG 103 OK 47 49 100 97 2.1-3.6 3544=58, 1.8/3545=35...(16) HB2 LEU 86 - HA LEU 386 far 5 100 5 - 2.7-50.4 QE MET 83 - HA LEU 386 far 2 98 3 - 3.0-21.4 QB ARG 48 - HA LEU 386 far 0 87 0 - 4.9-35.8 QE MET 83 - HA LEU 86 far 0 98 0 - 5.2-8.3 QB ARG 48 - HA LEU 86 far 0 87 0 - 5.5-12.4 QB LEU 84 - HA LEU 386 far 0 98 0 - 5.8-34.2 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 6.0-15.6 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.3-6.9 HB2 ARG 108 - HA LEU 86 far 0 100 0 - 6.6-16.5 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 7.1-11.8 QD LYS 80 - HA ARG 103 far 0 45 0 - 7.3-25.3 HG3 ARG 103 - HA LEU 386 far 0 81 0 - 7.3-58.2 HG2 ARG 78 - HA LEU 386 far 0 100 0 - 7.3-41.7 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 7.4-18.5 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 7.7-14.6 QB LEU 84 - HA ARG 103 far 0 65 0 - 7.9-17.5 HB2 LEU 45 - HA LEU 86 far 0 98 0 - 8.4-19.2 HG3 ARG 103 - HA LEU 86 far 0 81 0 - 9.2-18.9 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.5-13.8 QE MET 83 - HA ARG 103 far 0 65 0 - 9.7-20.4 HB2 LEU 62 - HA LEU 86 far 0 96 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 2 out of 22 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.3-3.9 2.1/827=74, 342/3.0=60...(16) HG2 ARG 103 + HA ARG 103 OK 37 38 100 97 2.1-3.9 1.8/3544=59, 4.2=49...(14) HG LEU 87 - HA LEU 386 far 7 100 8 - 3.8-48.3 HB3 ARG 74 - HA LEU 86 far 2 99 3 - 4.2-16.9 QB ARG 48 - HA LEU 386 far 0 76 0 - 4.9-35.8 HG LEU 87 - HA LEU 86 far 0 100 0 - 5.4-7.2 QB ARG 48 - HA LEU 86 far 0 76 0 - 5.5-12.4 HG LEU 86 - HA LEU 386 far 0 100 0 - 5.6-49.5 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 5.8-14.1 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.6-8.0 HB ILE 100 - HA ARG 403 far 0 65 0 - 7.2-64.1 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 7.8-14.4 HG2 ARG 103 - HA LEU 386 far 0 65 0 - 7.9-57.4 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.0-9.6 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 8.4-19.7 HG3 PRO 112 - HA LEU 386 far 0 90 0 - 8.8-48.7 HG LEU 84 - HA LEU 386 far 0 95 0 - 9.0-48.8 HG LEU 84 - HA ARG 103 far 0 61 0 - 9.0-21.8 HG2 ARG 103 - HA LEU 86 far 0 65 0 - 9.2-19.1 HB3 ARG 74 - HA LEU 386 far 0 99 0 - 9.3-41.0 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 9.5-17.2 HB3 GLU 41 - HA ARG 403 far 0 64 0 - 9.8-50.5 Violated in 2 structures by 0.02 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.0-4.1 4.0=100 QD1 LEU 86 - HA LEU 386 far 8 100 8 - 3.9-23.3 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 2 out of 34 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 1.9-3.8 827=100, 2.1/337=43...(15) QQG VAL 104 + HA ARG 103 OK 31 54 65 89 4.3-5.1 4.4=35, 3582/3.6=27...(17) QD2 LEU 118 - HA ARG 103 poor 15 42 53 66 2.9-7.4 887=15, 1240/507=13...(14) QD1 LEU 122 - HA ARG 103 poor 13 49 50 51 3.6-8.3 4007/4.4=18, 3556/3.0=10...(10) QD2 LEU 122 - HA ARG 103 far 2 47 5 - 4.2-9.2 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 4.9-24.1 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.0-6.3 QQG VAL 104 - HA LEU 86 far 0 87 0 - 5.0-9.1 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 5.5-7.7 QQG VAL 104 - HA LEU 386 far 0 87 0 - 5.5-13.7 QD1 ILE 100 - HA ARG 403 far 0 64 0 - 5.7-37.6 QG2 ILE 100 - HA ARG 403 far 0 64 0 - 5.9-34.7 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 6.2-7.9 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 6.3-14.9 QG1 VAL 77 - HA LEU 386 far 0 95 0 - 6.5-15.2 QD2 LEU 118 - HA LEU 386 far 0 71 0 - 6.9-27.1 QD2 LEU 118 - HA LEU 86 far 0 71 0 - 7.2-15.6 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 7.4-16.4 QG1 VAL 88 - HA LEU 386 far 0 89 0 - 7.4-26.4 QG2 VAL 77 - HA LEU 386 far 0 100 0 - 7.4-16.9 QD1 LEU 122 - HA ARG 403 far 0 49 0 - 7.8-37.8 QD2 LEU 122 - HA ARG 403 far 0 47 0 - 7.8-39.8 QG2 ILE 100 - HA LEU 86 far 0 97 0 - 8.0-12.9 QD1 ILE 100 - HA LEU 86 far 0 97 0 - 8.3-16.3 QG2 ILE 100 - HA LEU 386 far 0 97 0 - 8.6-30.9 QD1 LEU 122 - HA LEU 386 far 0 81 0 - 8.7-33.7 QD1 ILE 100 - HA LEU 386 far 0 97 0 - 8.9-33.8 QQG VAL 104 - HA ARG 403 far 0 54 0 - 9.0-17.0 QG1 VAL 88 - HA ARG 103 far 0 55 0 - 9.0-15.1 QG1 VAL 77 - HA ARG 403 far 0 61 0 - 9.3-22.6 QD1 LEU 122 - HA LEU 86 far 0 81 0 - 9.7-16.6 QD2 LEU 86 - HA ARG 403 far 0 69 0 - 9.8-27.3 Violated in 11 structures by 0.29 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 3.0=100 HA LEU 86 - HB2 LEU 386 far 5 100 5 - 2.7-50.4 HA GLU 76 - HB2 LEU 86 far 0 100 0 - 8.9-17.5 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 14 assignments used, quality = 0.97: * HG LEU 86 + HB2 LEU 86 OK 97 100 100 97 2.3-3.0 3.0=78, 2.1/3055=41...(13) HG LEU 87 - HB2 LEU 386 far 7 100 8 - 1.7-47.0 HG LEU 86 - HB2 LEU 386 far 3 100 3 - 4.1-47.4 HG LEU 87 - HB2 LEU 86 far 2 100 3 - 4.1-8.4 HB3 ARG 74 - HB2 LEU 86 far 2 99 3 - 2.3-15.9 QB ARG 48 - HB2 LEU 386 far 0 76 0 - 5.1-33.6 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 5.6-12.4 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.8-9.9 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 7.2-46.6 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 7.3-19.0 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 7.7-14.3 HB3 GLU 41 - HB2 LEU 386 far 0 97 0 - 8.4-45.2 HB3 ARG 74 - HB2 LEU 386 far 0 99 0 - 9.0-39.8 HG2 ARG 103 - HB2 LEU 386 far 0 65 0 - 9.8-56.0 Violated in 12 structures by 0.12 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-3.1 3.2=100 ?HB3 LEU 73 - HB2 LEU 86 far 11 90 13 - 4.1-11.6 QD1 LEU 86 - HB2 LEU 386 far 8 100 8 - 2.3-21.5 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 17 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-3.2 3.2=100 ?HB3 LEU 73 - HB2 LEU 86 far 12 100 13 - 4.1-11.6 QD2 LEU 86 - HB2 LEU 386 far 5 100 5 - 4.4-22.0 QG2 VAL 77 - HB2 LEU 86 far 2 100 3 - 4.9-15.0 QQG VAL 104 - HB2 LEU 86 far 0 87 0 - 5.6-10.3 QQG VAL 104 - HB2 LEU 386 far 0 87 0 - 6.0-11.9 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 6.4-16.5 QD2 LEU 118 - HB2 LEU 86 far 0 71 0 - 6.9-15.6 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.0-9.1 QG1 VAL 88 - HB2 LEU 386 far 0 89 0 - 7.2-24.4 QG2 VAL 77 - HB2 LEU 386 far 0 100 0 - 7.3-15.5 QG1 VAL 77 - HB2 LEU 386 far 0 95 0 - 7.7-16.6 QD2 LEU 118 - HB2 LEU 386 far 0 71 0 - 8.5-25.1 QD1 ILE 100 - HB2 LEU 386 far 0 97 0 - 9.4-31.8 QG2 ILE 100 - HB2 LEU 86 far 0 97 0 - 9.6-14.6 QG2 ILE 100 - HB2 LEU 386 far 0 97 0 - 9.9-28.9 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 out of 6 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 54 100 55 98 5.6-6.6 3160/3.5=77, ~1107=53...(9) HB2 LEU 87 - HA LEU 387 far 15 100 15 - 5.2-46.3 HB VAL 88 - HA LEU 387 far 0 100 0 - 8.1-50.9 QB GLN 107 - HA LEU 87 far 0 63 0 - 8.6-17.3 HG2 GLU 41 - HA LEU 87 far 0 97 0 - 9.8-18.0 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 14 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-4.3 2.1/847=75, 2.1/348=59...(14) HG LEU 86 + HA LEU 87 OK 47 100 50 94 3.2-6.8 3076/2.9=39, 3075/377=27...(15) QB ARG 48 - HA LEU 87 poor 19 68 28 - 3.6-9.5 HG LEU 86 - HA LEU 387 far 12 100 13 - 3.8-46.7 HG2 GLN 91 - HA LEU 87 far 8 60 13 - 2.6-10.4 HG LEU 87 - HA LEU 387 far 0 100 0 - 5.3-45.5 HG LEU 84 - HA LEU 387 far 0 97 0 - 5.6-46.0 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.2-9.8 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 6.9-16.3 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 7.0-45.8 QB ARG 48 - HA LEU 387 far 0 68 0 - 7.4-33.6 HB3 ARG 74 - HA LEU 87 far 0 97 0 - 7.8-14.3 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 8.1-50.3 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 8.3-16.3 Violated in 7 structures by 0.13 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 1.9-4.0 3.9=94, 2.1/847=84...(16) QD1 LEU 87 - HA LEU 387 far 10 100 10 - 3.2-22.9 QD1 LEU 84 - HA LEU 387 far 5 100 5 - 3.7-20.4 ?HB3 LEU 73 - HA LEU 87 far 5 95 5 - 3.0-10.8 QD1 LEU 65 - HA LEU 87 far 2 93 3 - 4.7-9.2 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 5.4-14.0 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.5-7.4 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 5.5-8.1 QD2 LEU 89 - HA LEU 387 far 0 100 0 - 6.3-29.9 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 6.3-24.4 Violated in 5 structures by 0.03 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.4-4.1 3.9=100 ?HB3 LEU 73 - HA LEU 87 far 5 100 5 - 3.0-10.8 QD2 LEU 87 - HA LEU 387 far 5 100 5 - 4.0-21.9 HG LEU 65 - HA LEU 87 far 2 76 3 - 5.1-11.3 HG LEU 65 - HA LEU 387 far 0 76 0 - 7.4-50.0 Violated in 3 structures by 0.01 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 87 - HB2 LEU 387 far 10 100 10 - 5.2-46.3 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 6.9-15.0 HA GLU 41 - HB2 LEU 387 far 0 60 0 - 8.5-43.3 Violated in 0 structures by 0.00 A. Peak 351 from c13no.peaks (2.33, 2.33, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 Peak 352 from c13no.peaks (1.81, 2.33, 42.26 ppm; 3.77 A): 2 out of 14 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 46 100 48 97 2.5-8.1 2.1/3052=55...(13) HG LEU 86 - HB2 LEU 387 far 12 100 13 - 2.1-45.4 HG3 PRO 112 - HB2 LEU 87 far 7 95 8 - 4.5-18.4 HG LEU 84 - HB2 LEU 87 far 5 97 5 - 3.3-9.0 HG LEU 84 - HB2 LEU 387 far 5 97 5 - 4.5-44.7 QB ARG 48 - HB2 LEU 87 far 3 68 5 - 5.1-10.9 HG2 GLN 91 - HB2 LEU 87 far 3 60 5 - 4.8-11.9 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 5.5-44.1 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 5.8-44.5 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 8.1-15.1 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 8.1-32.3 HB3 ARG 74 - HB2 LEU 387 far 0 97 0 - 8.7-41.0 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 8.7-16.0 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 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 84 + HB2 LEU 87 OK 54 100 58 94 3.2-6.4 8320/4.1=32...(14) ?HB3 LEU 73 - HB2 LEU 87 far 7 95 8 - 4.5-11.8 QD1 LEU 87 - HB2 LEU 387 far 5 100 5 - 3.3-21.5 QD1 LEU 84 - HB2 LEU 387 far 5 100 5 - 3.3-19.3 ?HB3 LEU 73 - HB2 LEU 387 far 2 95 3 - 4.6-40.6 QD1 LEU 65 - HB2 LEU 87 far 2 93 3 - 4.9-11.1 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 5.2-8.5 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 5.8-15.0 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 6.4-22.8 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 8.1-28.4 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 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.2 3.2=100 ?HB3 LEU 73 - HB2 LEU 87 poor 15 100 23 66 4.5-11.8 1895/3130=29...(5) ?HB3 LEU 73 - HB2 LEU 387 far 5 100 5 - 4.6-40.6 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.5-13.1 QD2 LEU 87 - HB2 LEU 387 far 0 100 0 - 5.6-20.0 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 7.3-48.3 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 4 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 3107/2.9=58, 4.1/376=46...(18) QB GLN 107 - HA VAL 88 far 0 73 0 - 6.9-15.9 HB2 LEU 87 - HA VAL 388 far 0 100 0 - 9.8-48.7 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-3.1 3.2=100 QG1 VAL 119 - HA VAL 388 far 0 87 0 - 7.5-29.5 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 8.0-13.2 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HB VAL 388 far 2 99 3 - 4.8-45.5 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 6.0-14.0 QG1 VAL 119 - HB VAL 388 far 0 87 0 - 6.5-30.4 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 8.2-16.0 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 20 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 GLN 82 poor 14 80 45 38 2.6-8.1 3037/385=33, ~3042=8 HG3 GLU 85 - HA LEU 89 poor 13 99 30 44 3.4-10.0 3171/3.0=16, 3182/856=15...(4) HB VAL 119 - HA LEU 389 far 0 100 0 - 5.3-61.3 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 5.4-59.0 HG3 GLU 76 - HA GLN 82 far 0 66 0 - 5.6-14.4 HG3 GLU 114 - HA GLN 82 far 0 82 0 - 5.9-25.5 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 6.5-12.6 HB2 LEU 89 - HA LEU 389 far 0 100 0 - 6.6-58.7 HG3 GLU 76 - HA LEU 389 far 0 87 0 - 7.3-45.1 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 7.4-53.7 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 7.6-22.9 HB VAL 119 - HA LEU 89 far 0 100 0 - 7.8-15.1 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 7.9-19.1 HG3 GLU 76 - HA GLN 382 far 0 66 0 - 8.0-41.4 HB2 LEU 89 - HA GLN 382 far 0 83 0 - 9.1-53.6 HG2 PRO 97 - HA LEU 89 far 0 87 0 - 9.4-13.7 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.8-18.1 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 10.0-49.2 HG2 PRO 40 - HA GLN 82 far 0 83 0 - 10.0-26.1 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 2 out of 35 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-3.8 2.1/856=89, 2.1/859=74...(11) QB LEU 84 + HA GLN 82 OK 22 54 45 90 3.4-7.5 2.5/8318=69, 4.0/385=46...(5) QB LEU 84 - HA LEU 89 poor 15 73 20 - 4.3-10.4 HB2 ARG 78 - HA GLN 82 far 4 43 10 - 5.2-13.1 HB3 ARG 108 - HA GLN 382 far 3 58 5 - 4.0-43.7 HB3 ARG 108 - HA GLN 82 far 1 58 3 - 3.1-24.4 QB LEU 84 - HA GLN 382 far 1 54 3 - 5.2-32.8 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 5.6-16.7 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 5.8-18.6 HG3 PRO 109 - HA GLN 382 far 0 67 0 - 5.9-47.3 HG3 PRO 109 - HA GLN 82 far 0 67 0 - 6.1-21.7 HG LEU 89 - HA GLN 382 far 0 83 0 - 6.2-55.6 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.3-9.0 HG3 ARG 103 - HA LEU 89 far 0 96 0 - 6.4-14.5 HG3 ARG 103 - HA LEU 389 far 0 96 0 - 6.5-62.2 HB2 ARG 78 - HA GLN 382 far 0 43 0 - 6.6-42.8 HG LEU 89 - HA GLN 82 far 0 83 0 - 7.3-12.4 HG LEU 89 - HA LEU 389 far 0 100 0 - 7.6-60.8 HG3 PRO 109 - HA LEU 389 far 0 89 0 - 7.8-52.2 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 7.8-54.3 HB2 LEU 62 - HA GLN 382 far 0 60 0 - 7.8-49.9 HG2 ARG 70 - HA GLN 382 far 0 74 0 - 8.0-39.9 HB2 ARG 78 - HA LEU 89 far 0 60 0 - 8.1-22.6 HB3 ARG 108 - HA LEU 89 far 0 78 0 - 8.1-19.5 QD LYS 80 - HA GLN 382 far 0 77 0 - 8.1-30.7 QB LEU 84 - HA LEU 389 far 0 73 0 - 8.3-37.3 HB2 LEU 62 - HA GLN 82 far 0 60 0 - 8.4-21.8 HB2 ARG 78 - HA LEU 389 far 0 60 0 - 9.0-47.3 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 9.1-17.8 HB2 LEU 45 - HA GLN 382 far 0 54 0 - 9.2-48.1 HG3 ARG 103 - HA GLN 382 far 0 75 0 - 9.8-57.2 QD LYS 80 - HA LEU 89 far 0 97 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 2 out of 15 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 1.7-3.8 859=85, 2.1/856=79...(9) QD2 LEU 93 + HA LEU 89 OK 58 87 95 71 1.6-5.8 3278=23, 3266/4.3=22...(8) QD1 LEU 89 - HA GLN 82 far 2 83 3 - 4.8-9.4 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 5.2-33.4 HG LEU 73 - HA GLN 82 far 0 54 0 - 5.8-11.0 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 6.4-32.7 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 6.5-29.1 HG LEU 73 - HA LEU 389 far 0 73 0 - 7.5-50.8 HG LEU 73 - HA LEU 89 far 0 73 0 - 8.3-14.3 QD2 LEU 93 - HA GLN 82 far 0 66 0 - 8.4-13.5 HG LEU 73 - HA GLN 382 far 0 54 0 - 9.1-45.8 QD2 LEU 93 - HA GLN 382 far 0 66 0 - 9.9-28.6 Violated in 2 structures by 0.02 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 22 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.7-3.3 856=100, 2.1/859=56...(11) QD1 LEU 84 - HA GLN 82 far 14 82 18 - 1.8-7.1 QD1 LEU 65 - HA LEU 89 far 14 90 15 - 3.8-11.4 QD1 LEU 65 - HA LEU 389 far 5 90 5 - 3.8-29.2 QD1 LEU 87 - HA GLN 382 far 4 82 5 - 3.6-23.9 QD2 LEU 89 - HA LEU 389 far 0 100 0 - 4.8-34.8 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.1-8.4 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 5.6-21.4 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.1-10.1 QD2 LEU 89 - HA GLN 382 far 0 83 0 - 6.1-30.6 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 6.7-11.2 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 6.7-11.7 QD1 LEU 65 - HA GLN 382 far 0 69 0 - 7.7-25.4 QD2 LEU 45 - HA GLN 382 far 0 79 0 - 8.5-24.2 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 8.7-27.9 QD2 LEU 45 - HA GLN 82 far 0 79 0 - 8.8-19.7 QD1 LEU 65 - HA GLN 82 far 0 69 0 - 9.8-14.6 QD1 LEU 84 - HA LEU 389 far 0 100 0 - 9.8-25.5 QD2 LEU 45 - HA LEU 89 far 0 99 0 - 10.0-15.8 Violated in 2 structures by 0.02 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 12 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 QA GLY 106 - HB2 LEU 89 far 9 90 10 - 4.4-14.5 HA ALA 116 - HB2 LEU 389 far 5 97 5 - 4.4-55.9 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 6.5-12.6 HA LEU 89 - HB2 LEU 389 far 0 100 0 - 6.6-58.7 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 6.9-17.0 HA ALA 115 - HB2 LEU 389 far 0 100 0 - 7.0-52.6 QA GLY 106 - HB2 LEU 389 far 0 90 0 - 7.2-38.7 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 7.7-15.3 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 8.1-19.6 HA GLN 82 - HB2 LEU 389 far 0 89 0 - 9.1-53.6 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 16 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 - 4.2-9.5 HG3 PRO 109 - HB2 LEU 89 far 11 89 13 - 5.1-16.0 HG LEU 89 - HB2 LEU 389 far 3 100 3 - 5.4-59.5 HG3 ARG 103 - HB2 LEU 389 far 2 96 3 - 4.2-60.6 HB2 ARG 78 - HB2 LEU 89 far 0 60 0 - 5.6-22.5 HG3 ARG 103 - HB2 LEU 89 far 0 96 0 - 5.8-16.0 HB2 ARG 78 - HB2 LEU 389 far 0 60 0 - 6.7-45.9 HB3 ARG 108 - HB2 LEU 89 far 0 78 0 - 6.9-19.4 HG3 PRO 109 - HB2 LEU 389 far 0 89 0 - 7.2-50.7 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 7.5-36.0 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 7.6-18.1 QD LYS 80 - HB2 LEU 89 far 0 97 0 - 8.2-17.5 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 9.8-53.0 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 9 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 93 + HB2 LEU 89 OK 43 87 55 89 2.0-6.4 3266/3.0=37...(13) QD1 LEU 89 - HB2 LEU 389 far 5 100 5 - 3.0-32.3 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 5.7-31.6 HG LEU 73 - HB2 LEU 389 far 0 73 0 - 6.1-49.5 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 7.5-13.6 QD1 LEU 45 - HB2 LEU 89 far 0 100 0 - 8.3-16.6 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 11 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.2 3.2=100 QD1 LEU 87 - HB2 LEU 89 far 17 100 18 - 4.4-8.5 QD2 LEU 89 - HB2 LEU 389 far 3 100 3 - 3.6-33.8 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 5.9-28.2 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.9-10.9 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 6.3-10.1 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 7.9-26.9 QD2 LEU 45 - HB2 LEU 89 far 0 99 0 - 8.0-16.6 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 8.2-24.3 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 90 - HA GLU 390 far 8 100 8 - 4.3-41.9 QG GLN 82 - HA GLU 390 far 0 68 0 - 8.1-38.1 QG GLN 82 - HA GLU 90 far 0 68 0 - 9.4-15.2 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 8 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.1-3.1 3.5=100 QG GLU 90 - HA GLU 390 far 10 100 10 - 3.8-42.2 QB GLU 85 - HA GLU 390 far 4 89 5 - 3.4-40.2 QB GLU 85 - HA GLU 90 far 2 89 3 - 5.0-9.2 QB GLU 114 - HA GLU 90 far 0 68 0 - 7.4-17.2 HB2 LEU 118 - HA GLU 390 far 0 85 0 - 8.6-59.0 HB2 LEU 118 - HA GLU 90 far 0 85 0 - 8.7-18.5 HG3 MET 83 - HA GLU 390 far 0 97 0 - 9.4-49.8 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 90 - QB GLU 390 far 18 100 18 - 4.3-41.9 HA ALA 42 - QB GLU 390 far 0 78 0 - 7.8-33.5 HA ALA 43 - QB GLU 90 far 0 97 0 - 8.6-13.8 HA LEU 96 - QB GLU 390 far 0 60 0 - 8.8-44.5 HA LEU 96 - QB GLU 90 far 0 60 0 - 8.8-11.7 HA ALA 42 - QB GLU 90 far 0 78 0 - 8.9-14.2 HA ALA 43 - QB GLU 390 far 0 97 0 - 10.0-30.9 HA ILE 100 - QB GLU 90 far 0 65 0 - 10.0-14.4 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 12 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.0 2.1=100 QB GLU 85 - QB GLU 90 poor 18 89 20 - 4.2-7.8 QB GLU 85 - QB GLU 390 far 11 89 13 - 3.5-23.0 QG GLU 90 - QB GLU 390 lone 0 100 20 1 2.3-25.1 QB GLU 114 - QB GLU 90 far 0 68 0 - 6.0-15.3 HG3 MET 83 - QB GLU 390 far 0 97 0 - 6.8-31.3 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.2-10.2 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.5-12.5 QB GLN 71 - QB GLU 90 far 0 100 0 - 8.6-13.3 HB2 LEU 118 - QB GLU 390 far 0 85 0 - 8.8-39.5 HB2 LEU 118 - QB GLU 90 far 0 85 0 - 9.0-17.6 QG GLU 53 - QB GLU 90 far 0 95 0 - 9.7-12.6 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 8 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 91 - HA GLN 391 far 5 100 5 - 5.1-38.7 HB3 ARG 108 - HA GLN 91 far 4 71 5 - 4.6-19.0 HB2 ARG 78 - HA GLN 391 far 0 87 0 - 6.2-46.9 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 6.4-9.7 HB3 MET 83 - HA GLN 391 far 0 81 0 - 6.5-49.5 HB3 LEU 87 - HA GLN 391 far 0 100 0 - 8.2-51.6 HB3 ARG 108 - HA GLN 391 far 0 71 0 - 8.9-47.6 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 9 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.8-3.8 3.8=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.2-11.9 HG2 GLN 91 - HA GLN 391 far 0 100 0 - 6.3-54.8 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 7.6-16.8 HG LEU 87 - HA GLN 391 far 0 60 0 - 8.0-50.4 QB ARG 66 - HA GLN 91 far 0 76 0 - 8.3-12.3 HG3 PRO 112 - HA GLN 391 far 0 90 0 - 8.9-50.7 HG2 ARG 103 - HA GLN 391 far 0 100 0 - 9.7-59.5 HG2 ARG 103 - HA GLN 91 far 0 100 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 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 73 76 100 96 3.6-4.6 ~413=41, ~420=40...(9) HA GLN 91 - QB GLN 391 far 5 100 5 - 5.1-38.7 HA GLN 105 - QB GLN 91 far 2 100 3 - 5.8-13.3 HA PRO 112 - QB GLN 91 far 0 97 0 - 7.0-14.0 HB3 SER 111 - QB GLN 91 far 0 73 0 - 7.9-16.9 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.9-15.8 QA GLY 106 - QB GLN 391 far 0 87 0 - 8.0-21.9 HA PRO 112 - QB GLN 391 far 0 97 0 - 8.0-33.3 HA PHE 92 - QB GLN 391 far 0 76 0 - 8.2-38.4 HA GLN 105 - QB GLN 391 far 0 100 0 - 8.4-35.7 QA GLY 106 - QB GLN 91 far 0 87 0 - 8.8-15.4 HA GLN 59 - QB GLN 91 far 0 93 0 - 9.5-15.6 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 11 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 87 - QB GLN 91 far 5 60 8 - 4.2-9.2 HG3 PRO 112 - QB GLN 91 far 2 90 3 - 5.2-16.2 QB ARG 66 - QB GLN 91 far 0 76 0 - 5.3-12.5 HG3 PRO 112 - QB GLN 391 far 0 90 0 - 7.0-32.2 QB ARG 66 - QB GLN 391 far 0 76 0 - 7.4-16.5 HG2 GLN 91 - QB GLN 391 far 0 100 0 - 7.5-35.8 HG LEU 87 - QB GLN 391 far 0 60 0 - 7.7-31.9 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.7-14.3 HG2 ARG 103 - QB GLN 91 far 0 100 0 - 9.5-16.4 HB ILE 100 - QB GLN 91 far 0 76 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 5 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 7 95 8 - 3.8-17.1 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.2-16.9 HB2 PHE 92 - HA PHE 392 far 0 100 0 - 9.5-56.4 HA CYS 69 - HA PHE 92 far 0 93 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 10 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 41 95 50 88 3.8-18.7 108/2.7=32, 3746/3238=28...(10) HA GLN 91 - HB2 PHE 92 poor 17 76 23 - 5.3-6.0 HA PRO 112 - HB2 PHE 392 far 5 95 5 - 4.8-50.7 HA GLN 105 - HB2 PHE 92 far 4 85 5 - 4.9-14.2 HB3 SER 111 - HB2 PHE 92 far 2 100 3 - 5.1-22.6 HA GLN 91 - HB2 PHE 392 far 0 76 0 - 7.1-56.6 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 8.4-46.2 HA ILE 100 - HB2 PHE 92 far 0 87 0 - 8.7-12.9 HA PHE 92 - HB2 PHE 392 far 0 100 0 - 9.5-56.4 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 2 out of 13 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLN 101 + HA LEU 93 OK 44 83 70 76 2.8-6.1 4065/3332=35...(9) HB2 LEU 93 - HA LEU 393 far 3 100 3 - 5.0-62.5 HB3 GLN 101 - HA LEU 393 far 0 83 0 - 5.4-64.6 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 5.5-15.6 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 6.8-9.9 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 6.9-55.3 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.1-12.4 HG LEU 118 - HA LEU 93 far 0 100 0 - 8.2-12.6 HB3 GLU 81 - HA LEU 93 far 0 98 0 - 8.4-22.2 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.7-15.2 HB3 ARG 103 - HA LEU 393 far 0 93 0 - 9.3-61.9 HG LEU 122 - HA LEU 393 far 0 100 0 - 9.8-66.1 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 16 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.9 874=92, 2.1/881=82...(16) HG LEU 93 - HA LEU 393 far 0 100 0 - 5.3-60.5 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 5.7-9.9 QB GLU 54 - HA LEU 393 far 0 81 0 - 6.4-50.0 QB GLU 54 - HA LEU 93 far 0 81 0 - 7.6-13.0 QB GLU 76 - HA LEU 393 far 0 99 0 - 7.6-32.7 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 7.7-11.3 HB2 GLU 53 - HA LEU 93 far 0 76 0 - 7.8-13.8 HB2 GLU 81 - HA LEU 93 far 0 89 0 - 8.4-22.0 QB ARG 123 - HA LEU 93 far 0 76 0 - 9.0-17.3 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 9.2-14.6 QB ARG 123 - HA LEU 393 far 0 76 0 - 9.7-50.2 HB3 PRO 98 - HA LEU 393 far 0 99 0 - 9.7-70.2 QB GLN 82 - HA LEU 393 far 0 100 0 - 9.7-37.9 HB2 GLU 53 - HA LEU 393 far 0 76 0 - 9.8-65.2 HB2 ARG 103 - HA LEU 393 far 0 100 0 - 9.9-61.3 Violated in 3 structures by 0.07 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 1.7-3.8 877=100, 2.1/881=87...(20) HB3 LEU 96 + HA LEU 93 OK 86 92 95 98 1.7-6.4 3.2/3332=67, 3.0/3330=53...(14) QG1 VAL 88 - HA LEU 93 poor 17 63 43 62 3.5-8.0 8193/3332=35, 766/3.0=21...(6) HB3 LEU 96 - HA LEU 393 far 9 92 10 - 4.3-63.9 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 5.6-10.2 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 6.0-11.3 QD1 LEU 93 - HA LEU 393 far 0 100 0 - 6.1-34.4 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 9.0-31.5 QD1 LEU 118 - HA LEU 393 far 0 100 0 - 9.2-30.5 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 5 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.6-3.6 881=100, 2.1/389=51...(20) QD1 LEU 89 - HA LEU 93 far 7 87 8 - 4.3-8.1 QD2 LEU 93 - HA LEU 393 far 5 100 5 - 3.9-34.1 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 7.0-35.0 QD1 LEU 45 - HA LEU 393 far 0 78 0 - 10.0-27.9 Violated in 4 structures by 0.03 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 94 + HB2 LEU 93 OK 86 100 88 99 4.2-6.0 2.9/1176=60, ~1178=40...(15) HA2 GLY 94 - HB2 LEU 393 far 5 100 5 - 4.8-63.1 HA LEU 93 - HB2 LEU 393 far 3 100 3 - 5.0-62.5 HA LEU 84 - HB2 LEU 93 far 0 97 0 - 5.6-15.2 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 7.7-15.1 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 8.7-55.4 HA LEU 45 - HB2 LEU 393 far 0 97 0 - 10.0-55.4 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 17 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 103 - HB2 LEU 93 far 5 100 5 - 3.8-11.8 HG LEU 93 - HB2 LEU 393 far 5 100 5 - 4.1-59.7 HB2 GLU 81 - HB2 LEU 93 far 0 89 0 - 6.6-19.9 QB GLU 76 - HB2 LEU 393 far 0 99 0 - 6.9-31.9 QB GLN 82 - HB2 LEU 393 far 0 100 0 - 7.3-37.1 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 8.4-15.4 QB GLU 54 - HB2 LEU 393 far 0 81 0 - 8.4-49.4 QB GLN 82 - HB2 LEU 93 far 0 100 0 - 8.6-15.6 QB GLU 54 - HB2 LEU 93 far 0 81 0 - 8.6-15.3 QB ARG 123 - HB2 LEU 93 far 0 76 0 - 8.9-17.8 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 8.9-12.9 HB2 ARG 103 - HB2 LEU 393 far 0 100 0 - 9.0-60.4 HB2 GLU 53 - HB2 LEU 93 far 0 76 0 - 9.1-15.7 QB ARG 70 - HB2 LEU 93 far 0 87 0 - 9.5-18.3 QG PRO 75 - HB2 LEU 93 far 0 97 0 - 9.7-20.8 QG PRO 75 - HB2 LEU 393 far 0 97 0 - 9.8-34.9 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.1 3.2=100 QG1 VAL 88 - HB2 LEU 93 poor 16 63 25 - 3.0-7.9 HB3 LEU 96 - HB2 LEU 93 far 11 92 13 - 4.3-8.3 QD2 LEU 118 - HB2 LEU 93 far 4 83 5 - 4.0-10.9 QD1 LEU 93 - HB2 LEU 393 far 3 100 3 - 5.0-33.7 HB3 LEU 96 - HB2 LEU 393 far 0 92 0 - 5.5-63.1 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.3-12.6 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 8.5-29.9 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 8.5-30.7 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 10.0-29.7 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 3.2=100 QD1 LEU 89 + HB2 LEU 93 OK 35 87 58 69 2.5-8.4 ~3270=25, ~3266=22...(11) QD2 LEU 93 - HB2 LEU 393 far 5 100 5 - 3.5-33.4 QD1 LEU 89 - HB2 LEU 393 far 0 87 0 - 5.8-34.4 HG LEU 73 - HB2 LEU 93 far 0 99 0 - 7.9-16.2 HG LEU 73 - HB2 LEU 393 far 0 99 0 - 8.6-51.5 QD1 LEU 45 - HB2 LEU 393 far 0 78 0 - 8.7-27.4 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 7.2-11.5 QB ALA 95 - HA ALA 395 far 0 100 0 - 7.4-38.7 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 5 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 395 far 0 100 0 - 6.8-30.1 HA ALA 95 - QB ALA 395 far 0 100 0 - 7.4-38.7 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.4-14.2 HA PRO 38 - QB ALA 395 far 0 73 0 - 8.9-21.6 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): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 12 71 18 - 4.3-6.1 HB2 PRO 98 - HA PRO 398 far 5 100 5 - 3.1-75.4 QG GLN 105 - HA PRO 398 far 2 100 3 - 4.5-47.4 HG2 GLN 101 - HA PRO 398 far 2 71 3 - 4.4-68.6 QG GLN 105 - HA PRO 98 far 0 100 0 - 5.6-9.3 HG2 GLU 85 - HA PRO 98 far 0 98 0 - 8.1-20.9 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 HB3 PRO 98 - HA PRO 398 far 5 100 5 - 3.7-75.5 HG LEU 93 - HA PRO 98 far 0 99 0 - 5.2-10.6 QB GLU 54 - HA PRO 98 far 0 60 0 - 5.5-14.1 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 5.6-16.9 QB ARG 123 - HA PRO 398 far 0 92 0 - 5.8-55.1 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 5.9-66.7 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.0-9.7 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.6-11.4 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.8-13.1 HB VAL 104 - HA PRO 398 far 0 76 0 - 8.7-63.9 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.0-54.8 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 9.3-58.5 HG LEU 93 - HA PRO 398 far 0 99 0 - 9.4-65.2 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 9.7-22.3 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 2 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 - 5.9-75.7 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 9 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 25 97 70 37 3.9-5.7 ~3444=13, ~3445=13...(4) HA PRO 98 - HB2 PRO 398 far 5 100 5 - 3.1-75.4 HA GLU 99 - HB2 PRO 398 far 5 97 5 - 3.1-75.3 HA ARG 103 - HB2 PRO 398 far 4 81 5 - 2.1-69.5 HA ALA 102 - HB2 PRO 98 far 2 60 3 - 4.6-8.9 HA ALA 102 - HB2 PRO 398 far 0 60 0 - 5.8-70.8 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 8.3-11.6 HA LEU 86 - HB2 PRO 98 far 0 60 0 - 9.5-20.2 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 14 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 98 - HB2 PRO 398 far 5 100 5 - 3.4-77.7 QB GLU 54 - HB2 PRO 98 far 2 60 3 - 3.9-15.5 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 4.6-69.0 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 5.6-18.7 QB ARG 123 - HB2 PRO 398 far 0 92 0 - 5.8-57.2 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 6.9-13.3 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.4-24.2 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 7.8-11.4 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.1-14.2 HB2 PRO 109 - HB2 PRO 398 far 0 100 0 - 8.6-60.7 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 8.7-66.1 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 9.4-56.8 HG LEU 93 - HB2 PRO 398 far 0 99 0 - 9.5-67.4 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 2 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 - 5.9-77.9 Violated in 15 structures by 0.06 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 19 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 poor 16 97 30 53 3.9-5.7 3.6/3442=16, 406/1.8=15...(5) HA PRO 98 - HB3 PRO 398 far 5 100 5 - 3.7-75.5 HA GLU 99 - HB3 PRO 398 far 5 97 5 - 2.3-75.2 HA ARG 103 - HB3 PRO 398 far 4 81 5 - 2.7-69.5 HA ALA 102 - HB3 PRO 398 far 2 60 3 - 4.3-70.9 HA ALA 102 - HB3 PRO 98 far 2 60 3 - 4.5-9.4 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.3-7.6 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.6-6.6 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 6.1-14.3 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 7.1-12.4 HA LEU 86 - HB VAL 104 far 0 37 0 - 7.2-13.8 HA PRO 98 - HB VAL 104 far 0 74 0 - 7.6-11.4 HA LEU 86 - HB VAL 404 far 0 37 0 - 7.6-53.4 HA PHE 50 - HB VAL 104 far 0 55 0 - 8.1-17.7 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.2-11.8 HA PRO 98 - HB VAL 404 far 0 74 0 - 8.7-63.9 HA ALA 102 - HB VAL 404 far 0 37 0 - 9.0-59.4 HA ARG 74 - HB VAL 404 far 0 37 0 - 10.0-44.7 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 18 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - HB3 PRO 398 far 5 100 5 - 3.4-77.7 HG2 GLU 85 - HB VAL 104 far 0 70 0 - 4.3-13.3 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 4.4-8.4 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.0-6.8 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 5.5-11.1 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 5.6-13.4 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 5.6-14.2 QG GLN 105 - HB3 PRO 398 far 0 100 0 - 5.8-49.4 HG2 GLU 85 - HB VAL 404 far 0 70 0 - 6.0-55.7 HG2 GLN 101 - HB3 PRO 398 far 0 71 0 - 6.1-70.9 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 6.4-8.8 HG2 GLU 76 - HB VAL 404 far 0 67 0 - 6.7-46.2 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 7.8-59.4 QG GLN 105 - HB VAL 404 far 0 74 0 - 7.9-39.4 HG2 GLU 85 - HB3 PRO 98 far 0 98 0 - 8.2-23.0 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 8.7-66.1 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 9.7-56.1 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 4 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HA ALA 116 - HB VAL 104 poor 10 41 25 - 4.3-10.4 HD2 PRO 98 - HB3 PRO 398 far 0 100 0 - 6.8-77.9 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 9.7-66.3 Violated in 8 structures by 0.05 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 18 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 99 - HA GLU 399 far 10 100 10 - 4.0-54.9 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 4.9-7.1 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.5-9.7 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.5-7.6 QB GLU 54 - HA PHE 350 far 0 47 0 - 5.6-46.0 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 5.7-8.7 HB3 PRO 97 - HA GLU 399 far 0 97 0 - 6.2-74.0 HB2 GLN 101 - HA GLU 399 far 0 97 0 - 6.4-68.1 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 6.7-17.4 HG3 GLN 101 - HA GLU 399 far 0 99 0 - 7.0-69.9 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 7.2-17.8 QB GLU 54 - HA GLU 99 far 0 63 0 - 7.3-16.1 HB2 GLU 41 - HA GLU 399 far 0 99 0 - 7.9-55.7 QG PRO 126 - HA GLU 99 far 0 78 0 - 8.8-19.0 HB3 PRO 58 - HA GLU 399 far 0 60 0 - 8.9-67.0 HB3 PRO 58 - HA GLU 99 far 0 60 0 - 8.9-15.0 HB2 GLN 101 - HA PHE 50 far 0 79 0 - 9.3-18.8 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 7 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.1-3.4 1411=100, 243/3.6=39...(8) QG GLU 99 - HA GLU 399 far 18 100 18 - 3.3-54.3 HG2 GLU 41 - HA GLU 399 far 0 78 0 - 6.3-53.6 HB2 LEU 87 - HA PHE 50 far 0 79 0 - 8.5-16.3 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 9.1-21.4 HB VAL 88 - HA PHE 50 far 0 74 0 - 9.3-16.2 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 9.4-13.0 Violated in 8 structures by 0.01 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 2 out of 9 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 PRO 112 + HB2 GLU 113 OK 20 45 85 54 3.9-5.0 3771=25, 549/1268=23...(6) HA GLU 99 - QB GLU 399 far 10 100 10 - 4.0-54.9 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.0-5.6 HA PRO 98 - QB GLU 399 far 0 97 0 - 5.4-54.9 HA ALA 102 - QB GLU 399 far 0 85 0 - 6.9-51.0 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.3-8.3 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 8.2-47.6 HA ARG 74 - HB2 GLU 113 far 0 43 0 - 8.5-28.9 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 9 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLU 99 - QB GLU 399 lone 0 100 25 0 1.8-38.2 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.2-24.5 HG2 GLU 41 - QB GLU 399 far 0 78 0 - 7.0-37.6 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 7.4-47.8 HB2 LEU 87 - HB2 GLU 113 far 0 53 0 - 8.6-22.0 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 9.0-18.4 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 9.2-53.2 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 9.6-42.9 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 8 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 84 87 98 99 1.9-5.1 3548=82, 1.8/3549=64...(22) HG2 ARG 123 - HA ILE 100 far 10 99 10 - 4.8-11.1 HG2 ARG 103 - HA ILE 400 far 4 87 5 - 4.8-64.3 HB ILE 100 - HA ILE 400 far 3 100 3 - 4.9-66.0 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 5.4-69.3 HB3 GLU 41 - HA ILE 400 far 0 85 0 - 9.1-52.9 HG LEU 84 - HA ILE 100 far 0 100 0 - 9.8-23.3 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 1.9-2.8 3.2=94, 3.2/2732=39...(27) QD1 ILE 100 + HA ILE 100 OK 82 83 100 99 1.8-3.3 2732=57, 2.1/424=48...(24) QQG VAL 104 + HA ILE 100 OK 30 63 70 67 3.1-6.7 3.3/737=33, 1.9/3455=15...(12) QD2 LEU 118 - HA ILE 100 far 9 92 10 - 3.7-9.3 QG2 ILE 100 - HA ILE 400 far 8 100 8 - 3.5-36.2 QD1 ILE 100 - HA ILE 400 far 4 83 5 - 3.3-39.1 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.1-9.6 QQG VAL 104 - HA ILE 400 far 0 63 0 - 6.3-18.5 HB3 LEU 96 - HA ILE 400 far 0 83 0 - 6.9-65.3 QG1 VAL 88 - HA ILE 100 far 0 99 0 - 7.6-13.7 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 8.4-32.9 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-4.1 3482=93, 1.8/424=82...(19) HB3 LEU 122 + HA ILE 100 OK 34 99 53 65 2.7-6.4 3.2/4005=41...(8) HG12 ILE 100 - HA ILE 400 far 5 100 5 - 3.7-65.1 HB3 LEU 122 - HA ILE 400 far 0 99 0 - 6.5-67.3 QG ARG 66 - HA ILE 100 far 0 93 0 - 8.7-20.8 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-3.8 2734=87, 2.1/2732=73...(20) HG13 ILE 100 - HA ILE 400 far 8 100 8 - 2.3-65.0 Violated in 2 structures by 0.00 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 1.8-3.3 2732=68, 2.1/424=48...(24) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 1.9-2.8 3.2=94, 3.2/2732=39...(28) QD1 LEU 122 + HA ILE 100 OK 65 97 90 74 1.8-5.1 4005=35, 4007/3551=16...(14) QQG VAL 104 + HA ILE 100 OK 49 99 70 72 3.1-6.7 3.3/737=33, 1.9/3455=15...(13) QD2 LEU 122 + HA ILE 100 OK 27 96 45 62 2.4-6.1 2.1/4005=31...(10) QG2 ILE 100 - HA ILE 400 far 6 83 8 - 3.5-36.2 QD1 ILE 100 - HA ILE 400 far 5 100 5 - 3.3-39.1 QD1 LEU 122 - HA ILE 400 far 5 97 5 - 3.6-39.4 QD2 LEU 122 - HA ILE 400 far 5 96 5 - 3.5-41.3 QQG VAL 104 - HA ILE 400 far 0 99 0 - 6.3-18.5 QG1 VAL 88 - HA ILE 100 far 0 65 0 - 7.6-13.7 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 6 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 8 100 8 - 4.9-66.0 HA PHE 92 - HB ILE 100 far 0 87 0 - 7.0-12.7 HA GLU 90 - HB ILE 100 far 0 65 0 - 8.2-13.3 HA PHE 92 - HB ILE 400 far 0 87 0 - 8.9-62.1 HA GLU 90 - HB ILE 400 far 0 65 0 - 9.9-63.7 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 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...(19) HB3 LEU 96 + HB ILE 100 OK 63 83 83 92 2.7-8.8 3.2/3463=25, 3.2/3464=24...(25) QQG VAL 104 - HB ILE 100 poor 18 63 43 67 2.1-7.0 3591/3463=16...(14) QD1 ILE 100 - HB ILE 400 far 4 83 5 - 3.8-39.7 HB3 LEU 96 - HB ILE 400 far 4 83 5 - 3.9-66.0 QG2 ILE 100 - HB ILE 400 far 3 100 3 - 4.3-36.8 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 4.8-9.6 QG1 VAL 88 - HB ILE 100 far 0 99 0 - 6.3-12.4 QQG VAL 104 - HB ILE 400 far 0 63 0 - 7.0-19.0 QD2 LEU 118 - HB ILE 400 far 0 92 0 - 8.1-33.4 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 122 - HB ILE 100 far 10 99 10 - 4.6-9.1 HB3 LEU 122 - HB ILE 400 far 0 99 0 - 5.4-67.9 HG12 ILE 100 - HB ILE 400 far 0 100 0 - 6.2-65.7 QG ARG 66 - HB ILE 100 far 0 93 0 - 7.9-19.1 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 3.0=100 HG13 ILE 100 - HB ILE 400 far 8 100 8 - 5.1-65.7 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 99 100 100 99 2.1-3.2 3.2=78, 2732/3.0=38...(19) 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 31 99 43 75 2.1-7.0 3591/3463=25...(14) QD1 LEU 122 + HB ILE 100 OK 29 97 53 57 2.7-7.6 4005/3.0=24, 4013/3.0=14...(14) QD1 LEU 122 - HB ILE 400 far 10 97 10 - 2.1-39.9 QD2 LEU 122 - HB ILE 100 far 7 96 8 - 1.8-8.1 QD1 ILE 100 - HB ILE 400 far 5 100 5 - 3.8-39.7 QD2 LEU 122 - HB ILE 400 far 5 96 5 - 3.2-41.8 QG2 ILE 100 - HB ILE 400 far 2 83 3 - 4.3-36.8 QG1 VAL 88 - HB ILE 100 far 0 65 0 - 6.3-12.4 QQG VAL 104 - HB ILE 400 far 0 99 0 - 7.0-19.0 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 11 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 2.2-3.8 4089=62, 1.8/656=59...(30) HG3 GLN 101 - HA GLN 401 far 5 100 5 - 3.7-64.2 HB2 GLU 41 - HA GLN 401 far 5 100 5 - 4.4-50.3 HB2 GLN 101 - HA GLN 401 far 0 100 0 - 5.1-62.5 HB3 PRO 97 - HA GLN 401 far 0 78 0 - 5.6-68.3 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 5.8-8.8 QB GLU 99 - HA GLN 101 far 0 97 0 - 6.6-7.8 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 7.0-11.0 QB GLU 99 - HA GLN 401 far 0 97 0 - 7.8-49.7 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 7.9-61.2 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 2.3-3.1 656=97, 1.8/4089=68...(26) HG2 GLN 101 - HA GLN 401 far 5 98 5 - 4.4-62.7 HG2 GLU 85 - HA GLN 101 far 0 71 0 - 5.4-16.1 QG GLU 99 - HA GLN 101 far 0 65 0 - 5.7-8.3 QG GLU 99 - HA GLN 401 far 0 65 0 - 7.2-49.1 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 7.7-11.5 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 8.1-59.5 HG2 GLU 76 - HA GLN 401 far 0 78 0 - 8.3-45.5 HG2 GLU 85 - HA GLN 401 far 0 71 0 - 9.3-58.8 Violated in 0 structures by 0.00 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 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 - 5.1-62.5 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 10 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 99 2.2-3.0 3.0=88, 3511/1.8=63...(17) HG2 GLU 85 - HB2 GLN 101 far 0 71 0 - 4.6-18.0 HG2 GLN 101 - HB2 GLN 401 far 0 98 0 - 4.6-63.8 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.8-8.2 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 6.3-50.0 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 6.5-15.8 HG2 GLU 76 - HB2 GLN 401 far 0 78 0 - 8.7-47.1 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 8.7-13.3 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 9.5-60.6 HB2 PRO 58 - HB2 GLU 125 far 0 46 0 - 9.6-26.0 Violated in 5 structures by 0.03 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 5 100 5 - 3.5-38.4 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 5.7-11.0 QB ALA 42 - HA ALA 402 far 0 100 0 - 8.0-25.2 QB ALA 55 - HA ALA 102 far 0 95 0 - 9.4-19.7 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 10 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 17 85 78 26 3.1-4.8 2033/1795=19, 2031/242=6 HA PRO 98 - QB ALA 102 poor 7 60 38 31 2.1-5.7 3437/3.0=9, 3448=9...(5) HA PRO 98 - QB ALA 402 far 6 60 10 - 2.0-42.2 HA ALA 102 - QB ALA 402 far 5 100 5 - 3.5-38.4 HA GLU 99 - QB ALA 402 far 4 85 5 - 2.4-42.1 HA PRO 98 - QB ALA 342 far 0 33 0 - 6.7-29.2 HA ARG 74 - QB ALA 342 far 0 67 0 - 7.6-15.0 HA ALA 102 - QB ALA 342 far 0 67 0 - 8.0-25.2 HA PHE 50 - QB ALA 102 far 0 98 0 - 9.0-19.2 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 25 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.6-3.0 3.0=97, 3.0/3544=37...(19) HB3 PRO 98 - HA ARG 403 far 5 99 5 - 2.7-69.5 QB GLN 82 - HA LEU 86 far 2 69 3 - 3.4-9.0 QG PRO 75 - HA LEU 86 far 0 65 0 - 4.9-14.1 HG LEU 93 - HA ARG 103 far 0 100 0 - 5.4-10.6 HG LEU 93 - HA LEU 86 far 0 69 0 - 6.2-10.3 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 6.8-18.4 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 6.9-12.5 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 7.1-13.5 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 7.1-12.4 HG LEU 93 - HA LEU 386 far 0 69 0 - 7.4-54.9 QB GLU 76 - HA ARG 403 far 0 100 0 - 7.4-35.0 QB GLN 82 - HA LEU 386 far 0 69 0 - 7.7-32.7 QG PRO 75 - HA ARG 103 far 0 98 0 - 7.9-24.7 HB2 GLU 81 - HA ARG 103 far 0 87 0 - 8.0-24.5 QB GLU 76 - HA LEU 86 far 0 68 0 - 8.2-17.1 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 8.4-17.4 QB ARG 123 - HA ARG 103 far 0 78 0 - 8.5-13.3 HB2 ARG 103 - HA LEU 386 far 0 69 0 - 8.8-56.2 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 9.0-54.4 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 9.0-20.1 QB ARG 70 - HA LEU 86 far 0 55 0 - 9.2-13.2 QB GLU 76 - HA LEU 386 far 0 68 0 - 9.3-27.2 HB2 ARG 103 - HA LEU 86 far 0 69 0 - 9.6-16.9 QG PRO 75 - HA LEU 386 far 0 65 0 - 9.9-30.9 Violated in 4 structures by 0.00 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 2.2-3.0 3.0=100 HG LEU 118 - HA ARG 103 far 6 85 8 - 4.1-9.8 HB2 ARG 74 - HA LEU 86 far 0 67 0 - 5.0-16.2 HG LEU 122 - HA ARG 103 far 0 85 0 - 5.4-11.0 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 5.4-17.6 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 5.9-12.0 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.2-11.3 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 6.6-13.7 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 6.8-11.9 HB2 LEU 93 - HA LEU 386 far 0 58 0 - 7.4-56.9 HB3 PRO 109 - HA ARG 103 far 0 60 0 - 7.7-13.2 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 8.0-50.6 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 8.1-15.2 HB2 ARG 74 - HA LEU 386 far 0 67 0 - 8.5-41.1 HB3 ARG 103 - HA LEU 386 far 0 69 0 - 8.9-55.9 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 8.9-16.1 HB3 PRO 112 - HA ARG 103 far 0 99 0 - 9.0-15.9 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 9.1-54.1 HB3 GLU 81 - HA ARG 103 far 0 73 0 - 9.5-24.4 HG LEU 118 - HA LEU 386 far 0 52 0 - 9.8-53.1 HG LEU 118 - HA LEU 86 far 0 52 0 - 9.9-17.8 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 16 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.8-4.3 3552=77, 2.5/3544=69...(16) HA LEU 73 - HA LEU 86 far 5 65 8 - 5.0-13.2 HD2 ARG 108 - HA LEU 86 far 4 38 10 - 3.5-16.4 QD ARG 103 - HA LEU 386 far 2 69 3 - 5.4-39.8 HA LEU 73 - HA LEU 386 far 0 65 0 - 6.2-44.5 QD ARG 103 - HA LEU 86 far 0 69 0 - 6.6-17.3 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 7.4-12.8 QD ARG 103 - HA ARG 403 far 0 100 0 - 8.0-44.5 HB2 PHE 50 - HA LEU 386 far 0 58 0 - 8.1-52.5 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.2-15.5 QD ARG 124 - HA ARG 103 far 0 76 0 - 8.3-16.4 HD3 PRO 97 - HA ARG 403 far 0 99 0 - 8.9-64.5 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.0-12.0 HB2 PHE 47 - HA LEU 386 far 0 34 0 - 9.2-48.3 HB2 PHE 50 - HA LEU 86 far 0 58 0 - 9.4-15.8 QD ARG 46 - HA LEU 386 far 0 64 0 - 9.6-29.8 Violated in 3 structures by 0.04 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 poor 12 97 25 48 4.3-7.1 3541/1.8=11, ~534=10...(10) HA PRO 98 - HB2 ARG 403 far 0 81 0 - 5.9-66.7 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.0-9.7 HA LEU 86 - HB2 ARG 403 far 0 99 0 - 8.8-56.2 HA LEU 86 - HB2 ARG 103 far 0 99 0 - 9.6-16.9 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 11 assignments used, quality = 0.87: * HG2 ARG 103 + HB2 ARG 103 OK 87 100 100 87 2.2-2.9 3.0=64, 4.2/443=21...(12) HB2 LEU 122 - HB2 ARG 103 far 11 92 13 - 2.4-6.1 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.1-6.5 HB ILE 100 - HB2 ARG 403 far 0 87 0 - 6.1-63.6 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 7.0-11.9 HG2 ARG 103 - HB2 ARG 403 far 0 100 0 - 7.8-62.8 HG LEU 84 - HB2 ARG 103 far 0 93 0 - 8.9-21.0 HG2 ARG 123 - HB2 ARG 403 far 0 97 0 - 9.1-67.1 HB2 LEU 122 - HB2 ARG 403 far 0 92 0 - 9.6-63.6 QB ARG 66 - HB2 ARG 103 far 0 63 0 - 9.8-19.1 HG3 PRO 112 - HB2 ARG 103 far 0 97 0 - 10.0-15.2 Violated in 3 structures by 0.04 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 6 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 0 100 0 - 6.0-44.0 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.5-10.6 HD3 PRO 97 - HB2 ARG 403 far 0 99 0 - 7.2-64.0 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 8.6-16.1 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 9.6-14.7 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): 2 out of 12 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 + HA VAL 104 OK 25 71 43 85 3.1-8.6 1234/528=34, ~3699=24...(13) QB GLU 76 - HA VAL 404 far 4 71 5 - 4.2-30.9 QG PRO 75 - HA VAL 104 far 0 81 0 - 5.2-20.5 HB3 PRO 98 - HA VAL 404 far 0 76 0 - 6.9-65.6 QG PRO 75 - HA VAL 404 far 0 81 0 - 6.9-31.7 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.2-9.0 HB3 GLU 81 - HA VAL 104 far 0 68 0 - 7.9-22.4 QB ARG 70 - HA VAL 404 far 0 95 0 - 8.2-29.8 HB3 GLN 101 - HA VAL 404 far 0 92 0 - 8.4-59.9 QB GLU 76 - HA VAL 104 far 0 71 0 - 9.0-25.5 QB ARG 70 - HA VAL 104 far 0 95 0 - 9.4-19.3 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 14 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.0-2.6 2.6=100 QG2 ILE 100 - HA VAL 104 poor 10 63 33 51 3.5-7.0 726/3.0=15, 1609/3590=11...(10) QD1 LEU 122 - HA VAL 104 far 5 100 5 - 4.1-9.2 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 5.3-9.3 QD2 LEU 122 - HA VAL 104 far 0 100 0 - 5.8-11.0 QD2 LEU 86 - HA VAL 404 far 0 87 0 - 6.2-24.3 QG2 ILE 100 - HA VAL 404 far 0 63 0 - 6.9-31.3 QD2 LEU 86 - HA VAL 104 far 0 87 0 - 6.9-13.7 QG2 VAL 77 - HA VAL 404 far 0 93 0 - 7.7-20.7 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 8.0-34.2 QG2 VAL 77 - HA VAL 104 far 0 93 0 - 8.2-22.1 QQG VAL 104 - HA VAL 404 far 0 100 0 - 8.3-14.1 QD1 LEU 122 - HA VAL 404 far 0 100 0 - 9.3-34.5 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 17 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 5.2-13.0 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 5.4-12.2 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 5.4-15.0 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 5.6-12.7 HA3 GLY 94 - HB VAL 404 far 0 98 0 - 5.7-60.9 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 6.0-13.6 HA GLU 113 - HB VAL 104 far 0 100 0 - 6.3-15.0 HA VAL 104 - HB3 PRO 398 far 0 74 0 - 6.9-65.6 HA LEU 62 - HB VAL 104 far 0 90 0 - 7.3-13.4 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 7.9-8.6 HA LYS 80 - HB VAL 104 far 0 99 0 - 8.1-20.7 HA ARG 66 - HB VAL 104 far 0 100 0 - 8.4-15.5 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 8.6-62.3 HD2 PRO 97 - HB3 PRO 398 far 0 53 0 - 8.8-74.0 HD3 PRO 58 - HB3 PRO 98 far 0 58 0 - 8.9-16.7 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 2 out of 25 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 21 63 65 52 2.0-6.5 1609/3589=19, 726/728=15...(9) QD1 LEU 122 - HB VAL 104 far 5 100 5 - 3.3-8.3 QD1 ILE 100 - HB VAL 104 far 2 99 3 - 4.0-9.3 QG2 ILE 100 - HB3 PRO 398 far 0 39 0 - 5.0-41.4 QD2 LEU 122 - HB3 PRO 398 far 0 73 0 - 5.3-46.3 QD1 ILE 100 - HB3 PRO 398 far 0 71 0 - 5.6-44.2 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 5.6-44.4 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 5.7-10.5 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 5.8-11.2 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 5.9-9.0 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 6.1-23.1 QD2 LEU 86 - HB VAL 404 far 0 87 0 - 6.2-25.0 QD2 LEU 86 - HB VAL 104 far 0 87 0 - 6.2-12.9 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 6.4-9.7 QG2 ILE 100 - HB VAL 404 far 0 63 0 - 6.4-31.7 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 6.8-8.6 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.1-9.5 QQG VAL 104 - HB VAL 404 far 0 100 0 - 7.4-14.5 QD1 LEU 122 - HB VAL 404 far 0 100 0 - 8.2-34.8 QG2 VAL 77 - HB VAL 104 far 0 93 0 - 8.4-21.6 QG2 VAL 77 - HB VAL 404 far 0 93 0 - 8.5-19.7 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 8.5-34.6 QD2 LEU 122 - HB VAL 404 far 0 100 0 - 9.5-36.7 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 11 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.1-2.5 2.5=100 QB PRO 75 - HA GLN 105 far 15 99 15 - 3.7-24.2 QB GLU 85 - HA GLN 105 far 6 63 10 - 3.5-15.3 HG2 PRO 109 - HA GLN 105 far 5 97 5 - 4.2-8.9 HB2 PRO 112 - HA GLN 105 far 0 100 0 - 5.7-15.1 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 5.7-9.5 QB GLN 105 - HA GLN 405 far 0 100 0 - 7.1-37.1 QB GLU 85 - HA GLN 405 far 0 63 0 - 7.2-35.9 QB PRO 75 - HA GLN 405 far 0 99 0 - 8.0-31.1 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.9-11.7 HB3 PRO 58 - HA GLN 105 far 0 83 0 - 9.0-18.2 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 12 assignments used, quality = 0.97: * QG GLN 105 + HA GLN 105 OK 97 100 100 97 2.1-3.3 3.5=78, 1215/2.9=48...(11) HG2 GLU 76 - HA GLN 405 far 5 95 5 - 2.1-44.3 HG2 GLN 101 - HA GLN 105 far 3 68 5 - 4.3-9.7 HG2 GLU 85 - HA GLN 105 lone 3 97 30 11 2.8-18.5 3031/3279=11 HG2 GLU 81 - HA GLN 105 far 0 89 0 - 5.3-26.9 QG GLN 105 - HA GLN 405 far 0 100 0 - 6.5-37.9 HG2 GLN 101 - HA GLN 405 far 0 68 0 - 6.9-58.0 HG2 GLU 85 - HA GLN 405 far 0 97 0 - 7.7-54.0 HB2 PRO 98 - HA GLN 105 far 0 100 0 - 8.5-13.8 HB2 PRO 98 - HA GLN 405 far 0 100 0 - 8.6-64.9 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 8.8-13.0 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 9.3-18.6 Violated in 4 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 65 3.4-4.6 4.5=32, 3606/2.1=19...(7) HB3 SER 79 - QB GLN 105 far 0 76 0 - 5.4-27.0 HA GLN 91 - QB GLN 105 far 0 100 0 - 5.6-14.1 HA GLN 82 - QB GLN 105 far 0 81 0 - 5.8-20.8 QA GLY 121 - QB GLN 105 far 0 100 0 - 6.2-13.1 HA GLN 91 - QB GLN 405 far 0 100 0 - 6.4-39.5 HA PRO 112 - QB GLN 105 far 0 99 0 - 6.4-12.1 HD2 PRO 75 - QB GLN 105 far 0 68 0 - 7.0-24.4 HA GLN 105 - QB GLN 405 far 0 100 0 - 7.1-37.1 QA GLY 106 - QB GLN 405 far 0 78 0 - 7.3-23.3 HA PHE 92 - QB GLN 405 far 0 85 0 - 7.3-39.8 HA PHE 92 - QB GLN 105 far 0 85 0 - 7.5-12.7 QA GLY 127 - QB GLN 105 far 0 99 0 - 8.2-19.7 HA GLN 71 - QB GLN 405 far 0 100 0 - 8.9-26.5 HD2 PRO 75 - QB GLN 405 far 0 68 0 - 9.1-30.8 HA GLN 82 - QB GLN 405 far 0 81 0 - 9.2-35.9 HB3 SER 111 - QB GLN 105 far 0 83 0 - 9.2-14.1 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 12 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 5 68 8 - 1.8-9.4 QG GLN 105 - QB GLN 405 far 3 100 3 - 3.8-24.3 HG2 GLU 76 - QB GLN 405 far 2 95 3 - 4.0-29.2 HG2 GLU 81 - QB GLN 105 far 2 89 3 - 3.1-24.5 HG2 GLU 85 - QB GLN 105 lone 1 97 30 2 1.8-16.7 460/2.5=1 HG2 GLN 101 - QB GLN 405 far 0 68 0 - 5.0-42.4 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 5.6-10.7 HG2 GLU 85 - QB GLN 405 far 0 97 0 - 7.1-38.8 HB2 PRO 98 - QB GLN 405 far 0 100 0 - 7.7-48.5 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 8.9-13.4 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 9.3-17.2 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 19 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 57 84 88 77 3.2-5.2 2330=27, 264/71=25...(7) QB GLN 107 + HA ARG 108 OK 32 61 68 77 3.7-5.3 468=25, 3616/3.8=22...(12) HG3 GLU 76 - HA ARG 408 far 3 51 5 - 3.4-50.0 HG3 GLU 76 - HA ARG 108 far 1 51 3 - 4.6-31.5 HB VAL 88 - HA ARG 108 far 0 37 0 - 4.7-19.2 HG3 GLU 76 - HA GLN 407 far 0 92 0 - 5.1-48.6 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.4-9.3 HG3 GLU 76 - HA GLN 107 far 0 92 0 - 6.5-30.5 HB VAL 88 - HA GLN 107 far 0 73 0 - 6.7-16.3 HB VAL 88 - HA ALA 61 far 0 67 0 - 7.2-20.1 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.2-12.4 HB2 LEU 87 - HA ARG 108 far 0 31 0 - 8.2-17.5 HB2 LEU 87 - HA ARG 408 far 0 31 0 - 8.3-42.5 HB2 LEU 87 - HA GLN 407 far 0 63 0 - 9.2-45.3 HB VAL 88 - HA ARG 408 far 0 37 0 - 9.4-47.6 HB2 LEU 87 - HA GLN 107 far 0 63 0 - 9.6-19.0 HB VAL 119 - HA GLN 107 far 0 60 0 - 9.6-15.6 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.7-24.3 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 17 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.5 3.5=100 QG GLN 107 - HA ARG 108 poor 17 61 38 75 3.8-6.4 1245/3.0=32, 2.1/468=26...(9) QG GLN 82 - HA GLN 407 far 5 99 5 - 1.8-31.1 QG GLN 82 - HA ARG 408 far 3 58 5 - 4.9-28.8 HG2 GLU 81 - HA GLN 107 far 2 81 3 - 4.6-24.5 HG2 GLU 81 - HA ARG 408 far 1 42 3 - 3.5-47.0 HG2 GLU 81 - HA ARG 108 far 1 42 3 - 4.7-24.9 QG GLN 82 - HA ARG 108 far 0 58 0 - 6.0-19.2 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 6.2-48.7 HG2 GLU 81 - HA GLN 407 far 0 81 0 - 6.6-50.9 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 6.6-30.7 QG GLN 82 - HA GLN 107 far 0 99 0 - 6.9-17.9 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.1-9.6 HG2 GLU 113 - HA ARG 108 far 0 33 0 - 7.6-15.2 HG3 GLN 71 - HA GLN 407 far 0 97 0 - 8.7-46.2 HG3 GLN 71 - HA ARG 408 far 0 55 0 - 9.4-47.4 HG2 GLU 113 - HA GLN 407 far 0 65 0 - 9.8-46.8 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 7 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 + QB GLN 107 OK 69 96 83 87 3.7-5.3 3.8/3616=33, ~1245=24...(13) HA PRO 75 - QB GLN 407 far 0 78 0 - 6.3-30.2 HA PRO 75 - QB GLN 107 far 0 78 0 - 6.6-23.5 HB2 SER 111 - QB GLN 107 far 0 87 0 - 7.0-11.0 HB2 SER 111 - QB GLN 407 far 0 87 0 - 9.0-33.3 HA LEU 122 - QB GLN 107 far 0 89 0 - 9.3-14.2 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 8 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 QG GLN 82 - QB GLN 407 far 5 99 5 - 2.0-16.3 HG2 GLU 81 - QB GLN 107 far 0 81 0 - 6.0-23.7 HG2 GLU 81 - QB GLN 407 far 0 81 0 - 6.3-35.2 QG GLN 82 - QB GLN 107 far 0 99 0 - 6.7-17.8 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 8.3-32.7 HG2 GLU 113 - QB GLN 107 far 0 65 0 - 9.5-15.2 HG3 GLN 71 - QB GLN 407 far 0 97 0 - 9.8-32.2 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 2.3-2.7 2.3=100 QG PRO 75 - HA PRO 109 far 7 100 8 - 3.9-25.4 QG PRO 75 - HA PRO 409 far 5 100 5 - 3.5-32.5 QB GLN 82 - HA PRO 109 far 5 99 5 - 4.4-22.3 HB2 GLU 113 - HA PRO 409 far 3 68 5 - 4.8-52.0 QB ARG 70 - HA PRO 409 far 0 96 0 - 5.1-35.1 QB GLU 76 - HA PRO 409 far 0 100 0 - 5.1-36.3 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.5-12.4 QB GLU 76 - HA PRO 109 far 0 100 0 - 5.9-29.7 QB GLN 82 - HA PRO 409 far 0 99 0 - 6.2-27.3 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 6.6-9.9 HB2 GLU 81 - HA PRO 109 far 0 76 0 - 7.6-27.9 QB ARG 70 - HA PRO 109 far 0 96 0 - 7.7-24.7 HB2 GLU 81 - HA PRO 409 far 0 76 0 - 7.9-48.1 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 8.3-14.8 HG LEU 93 - HA PRO 109 far 0 99 0 - 8.5-14.5 HB3 PRO 126 - HA PRO 109 far 0 98 0 - 9.8-27.8 HB3 PRO 98 - HA PRO 409 far 0 100 0 - 9.8-58.5 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 12 assignments used, quality = 1.00: QB GLU 114 + HA PRO 109 OK 98 99 100 99 1.9-5.0 3856=65, 1254/560=52...(12) * HG2 PRO 109 + HA PRO 109 OK 92 100 100 92 3.9-4.0 3.8=89, 3931/3924=17...(4) QB PRO 75 - HA PRO 409 far 7 89 8 - 4.0-31.3 QB GLU 85 - HA PRO 109 far 4 89 5 - 4.8-18.1 HB2 LEU 118 - HA PRO 109 far 2 92 3 - 4.6-10.5 QB PRO 75 - HA PRO 109 far 0 89 0 - 5.3-25.8 QB GLU 114 - HA PRO 409 far 0 99 0 - 6.2-38.0 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.9-11.7 QB GLU 67 - HA PRO 409 far 0 90 0 - 7.9-35.7 HB2 PRO 112 - HA PRO 409 far 0 99 0 - 8.3-47.4 QB GLU 85 - HA PRO 409 far 0 89 0 - 8.6-30.1 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.5-10.5 Violated in 5 structures by 0.03 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 HA MET 83 - HA PRO 109 far 0 100 0 - 8.1-20.8 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 5 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.7 2.3=100 HA PRO 126 - HB2 PRO 109 far 0 71 0 - 8.4-24.5 HA PRO 109 - HB3 PRO 126 far 0 98 0 - 9.8-27.8 HA SER 79 - HB2 PRO 109 far 0 89 0 - 10.0-28.0 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 18 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 37 99 53 72 2.9-5.5 3856/2.3=21, 4.0/3704=18...(10) HB2 LEU 118 - HB2 PRO 109 far 2 92 3 - 3.3-8.5 QB PRO 75 - HB2 PRO 409 far 0 89 0 - 5.2-30.1 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 5.3-16.7 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.1-10.9 QB GLU 114 - HB2 PRO 409 far 0 99 0 - 6.4-36.8 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 6.6-18.9 QB PRO 75 - HB2 PRO 109 far 0 89 0 - 6.7-25.8 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 7.2-11.1 QB GLU 85 - HB2 PRO 409 far 0 89 0 - 7.5-32.1 QB GLU 114 - HB3 PRO 126 far 0 95 0 - 8.9-24.8 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 9.1-24.6 HG2 PRO 109 - HB3 PRO 126 far 0 98 0 - 9.1-24.8 QB GLU 67 - HB2 PRO 409 far 0 90 0 - 9.2-34.8 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 9.5-39.2 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 9.6-24.8 HB2 PRO 112 - HB2 PRO 409 far 0 99 0 - 9.7-46.4 Violated in 2 structures by 0.02 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100 HA MET 83 - HB2 PRO 109 far 0 100 0 - 9.7-19.7 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 14 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 81 - HA3 GLY 110 far 0 93 0 - 4.7-26.2 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 5.1-10.8 HA GLU 81 - HA3 GLY 410 far 0 93 0 - 5.1-43.0 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 5.7-13.4 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 5.8-7.3 HA2 GLY 110 - HA3 GLY 410 far 0 100 0 - 6.6-56.7 HA ARG 66 - HA3 GLY 110 far 0 85 0 - 6.8-26.4 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 7.1-49.7 QA GLY 128 - HA3 GLY 110 far 0 85 0 - 8.1-26.3 HA LYS 80 - HA3 GLY 110 far 0 60 0 - 8.6-25.1 HA ARG 66 - HA3 GLY 410 far 0 85 0 - 9.2-48.4 HA ARG 48 - HA3 GLY 110 far 0 92 0 - 9.6-20.6 HA LYS 80 - HA3 GLY 410 far 0 60 0 - 9.6-46.5 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 15 60 25 - 3.8-5.9 HB2 SER 111 - HA2 GLY 410 far 3 60 5 - 3.6-54.1 HA3 GLY 110 - HA2 GLY 410 far 0 100 0 - 6.6-56.7 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 18 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 109 - HA PRO 112 far 10 99 10 - 4.1-8.8 QB GLU 85 - HA PRO 112 far 5 71 8 - 3.4-13.3 QB GLU 114 - HA PRO 112 far 2 90 3 - 5.0-6.8 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 5.4-53.9 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 5.5-20.6 QB GLU 114 - HA PRO 412 far 0 90 0 - 5.7-32.8 QB GLN 59 - HA PRO 112 far 0 96 0 - 6.0-23.4 QB PRO 75 - HA PRO 412 far 0 98 0 - 6.0-29.0 QB GLN 105 - HA PRO 112 far 0 100 0 - 6.4-12.1 QB GLU 85 - HA PRO 412 far 0 71 0 - 6.4-33.8 QB GLN 59 - HA PRO 412 far 0 96 0 - 6.8-35.8 QB GLU 67 - HA PRO 112 far 0 73 0 - 6.9-23.4 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.0-9.6 QB PRO 75 - HA PRO 112 far 0 98 0 - 7.4-23.6 HG3 PRO 97 - HA PRO 112 far 0 100 0 - 8.9-17.5 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 9.5-28.7 QB GLU 67 - HA PRO 412 far 0 73 0 - 9.7-30.6 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 3 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 0 63 0 - 6.3-19.3 HB3 CYS 69 - HA PRO 412 far 0 63 0 - 6.7-43.5 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 17 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 SER 111 - HB2 PRO 112 far 9 93 10 - 4.8-6.2 HA GLN 59 - HB2 PRO 112 far 9 73 13 - 4.8-24.8 HA GLN 59 - HB2 PRO 412 far 4 73 5 - 4.8-49.3 HA PHE 92 - HB2 PRO 112 far 2 95 3 - 4.8-19.5 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 5.5-52.5 HA GLN 105 - HB2 PRO 112 far 0 99 0 - 5.7-15.1 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 5.9-18.9 HD2 PRO 75 - HB2 PRO 112 far 0 83 0 - 6.2-24.0 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 6.4-18.9 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 6.7-14.6 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.5-16.0 QA GLY 106 - HB2 PRO 112 far 0 63 0 - 8.7-15.1 HA GLN 91 - HB2 PRO 412 far 0 97 0 - 9.3-52.2 HA GLN 71 - HB2 PRO 112 far 0 100 0 - 9.4-26.3 HD2 PRO 75 - HB2 PRO 412 far 0 83 0 - 9.6-43.6 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 9.9-44.8 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 3 63 5 - 4.4-20.0 HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 6.1-44.0 HB3 CYS 69 - HB3 PRO 38 far 0 48 0 - 9.5-21.8 Violated in 0 structures by 0.00 A. Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 113 + HA GLU 113 OK 100 100 - 100 HA ARG 66 + HA ARG 66 OK 58 58 - 100 Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A): 1 out of 24 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 poor 6 58 38 28 4.2-27.1 493=8, 3831/3.0=5...(8) HG LEU 68 - HA ARG 66 far 0 37 0 - 5.1-8.6 QB GLN 82 - HA GLU 113 far 0 87 0 - 5.7-18.9 QB GLN 82 - HA ARG 366 far 0 44 0 - 6.2-28.4 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 6.4-49.5 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 6.6-45.7 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 6.8-25.3 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 6.8-54.6 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 7.0-49.0 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.1-10.3 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 7.3-16.7 QB GLU 54 - HA GLU 413 far 0 100 0 - 7.4-42.4 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 7.5-31.6 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.1-16.7 HG LEU 93 - HA ARG 66 far 0 41 0 - 8.2-17.3 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 8.2-49.9 QB GLU 76 - HA GLU 113 far 0 68 0 - 8.4-27.3 QB GLU 76 - HA ARG 66 far 0 32 0 - 8.4-14.6 HB2 PRO 109 - HA ARG 366 far 0 32 0 - 8.5-46.6 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.7-13.7 HG LEU 68 - HA GLU 113 far 0 76 0 - 8.9-26.4 HG LEU 93 - HA ARG 366 far 0 41 0 - 9.8-49.4 HB2 ARG 103 - HA GLU 113 far 0 81 0 - 9.9-14.9 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 2.8-3.7 1431=100, 1.8/492=63...(14) HG3 GLU 113 - HA ARG 66 far 7 58 13 - 4.6-27.7 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 5.7-7.1 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 6.2-46.0 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 6.4-55.7 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.6-26.7 HB2 MET 83 - HA ARG 66 far 0 57 0 - 6.8-11.3 HG3 GLU 81 - HA ARG 366 far 0 57 0 - 6.9-48.2 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 7.5-26.0 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 7.6-17.4 HG3 GLU 67 - HA GLU 113 far 0 57 0 - 7.7-31.0 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 8.6-48.8 Violated in 17 structures by 0.14 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 20 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-3.2 1.8/1431=82, 4.0=77...(19) HG3 GLN 59 - HA GLU 113 far 14 90 15 - 4.3-30.0 HG2 GLU 113 - HA ARG 66 far 3 58 5 - 4.0-27.0 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 5.5-55.6 QG GLN 107 - HA ARG 66 far 0 31 0 - 6.2-17.0 QG GLN 107 - HA GLU 113 far 0 65 0 - 6.4-12.9 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.4-9.9 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 6.5-45.8 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 6.9-30.7 QB GLU 90 - HA ARG 66 far 0 56 0 - 7.0-10.2 HG3 GLN 64 - HA GLU 413 far 0 89 0 - 7.3-49.8 QG GLN 82 - HA GLU 113 far 0 83 0 - 7.5-18.8 QG GLN 82 - HA ARG 366 far 0 41 0 - 7.6-29.7 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.8-10.0 QG GLN 107 - HA ARG 366 far 0 31 0 - 8.6-29.5 QG GLN 107 - HA GLU 413 far 0 65 0 - 8.8-32.2 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 8.9-49.5 QG GLN 82 - HA ARG 66 far 0 41 0 - 8.9-14.9 HG3 GLN 71 - HA GLU 113 far 0 90 0 - 9.3-29.8 QB GLU 90 - HA ARG 366 far 0 56 0 - 9.4-32.6 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 33 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 66 - HB2 GLU 113 poor 9 100 35 26 4.2-27.1 490=5, 3760/3771=5...(8) HA2 GLY 110 - HB2 GLU 113 far 6 81 8 - 3.8-9.2 HA LEU 62 - HB2 GLU 113 far 4 89 5 - 4.5-27.2 HA2 GLY 110 - HB2 GLU 381 far 2 47 5 - 4.1-45.8 HA2 GLY 110 - HB2 GLU 81 far 1 47 3 - 4.7-28.7 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.0-6.5 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.1-7.6 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 5.5-47.0 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.4 HD2 PRO 97 - QB GLU 399 far 0 42 0 - 6.0-53.7 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 6.4-49.5 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 6.6-45.7 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 6.7-50.8 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 6.8-25.3 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 7.0-49.0 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 7.1-53.3 HA VAL 104 - HB2 GLU 81 far 0 67 0 - 7.2-21.7 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 7.3-16.7 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 7.5-12.7 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 7.9-21.6 HA VAL 104 - QB GLU 99 far 0 59 0 - 7.9-11.5 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 8.0-49.8 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 8.8-14.1 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 8.9-16.3 HA3 GLY 94 - QB GLU 399 far 0 54 0 - 8.9-52.1 HA VAL 104 - HB2 GLU 113 far 0 100 0 - 9.1-13.7 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 9.2-49.3 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 9.2-22.1 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 9.4-46.2 HA LEU 62 - HB2 GLU 381 far 0 53 0 - 9.5-53.8 HA VAL 104 - HB2 GLU 413 far 0 100 0 - 9.8-48.0 HA VAL 104 - QB GLU 399 far 0 59 0 - 9.9-46.2 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 16 assignments used, quality = 0.99: * HG3 GLU 113 + HB2 GLU 113 OK 96 100 100 96 2.2-3.0 3851=86, 1431/3.0=36...(7) HG3 GLU 81 + HB2 GLU 81 OK 64 66 100 97 2.3-3.0 3.0=83, 2907/3.0=35...(9) HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 5.0-25.9 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 5.2-26.2 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 5.4-8.7 HG3 GLU 67 - HB2 GLU 113 far 0 57 0 - 6.0-32.1 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 6.6-54.9 HB2 MET 83 - HB2 GLU 381 far 0 66 0 - 7.1-49.4 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 7.7-49.5 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 8.3-49.8 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 8.8-13.7 HB2 MET 83 - HB2 GLU 113 far 0 100 0 - 8.8-21.1 HG3 GLU 67 - HB2 GLU 381 far 0 31 0 - 9.0-45.8 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 9.2-48.6 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.3-54.5 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.3-28.6 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 19 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 poor 11 49 23 - 3.0-7.1 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 4.8-19.7 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 5.4-25.3 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 6.6-35.5 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 6.6-31.8 QG GLN 107 - HB2 GLU 81 far 0 37 0 - 6.7-21.3 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 6.7-13.1 QG GLN 107 - HB2 GLU 413 far 0 65 0 - 6.9-33.4 HG3 GLN 64 - HB2 GLU 113 far 0 89 0 - 7.3-31.5 HG3 GLN 71 - HB2 GLU 113 far 0 90 0 - 7.6-30.4 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 7.7-54.5 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 8.0-48.7 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 8.3-16.3 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 8.5-50.2 QG GLN 107 - HB2 GLU 381 far 0 37 0 - 9.0-35.0 QG GLN 107 - QB GLU 99 far 0 31 0 - 9.2-14.0 QB GLU 90 - HB2 GLU 381 far 0 65 0 - 9.5-39.4 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 9.7-15.6 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 18 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.6-4.1 1446=80, 1.8/504=67...(9) HB2 GLN 64 - HA TYR 52 far 0 60 0 - 5.7-9.6 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 5.8-55.6 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 6.3-9.2 QG GLU 54 - HA TYR 52 far 0 67 0 - 6.5-8.3 QG GLU 54 - HA TYR 352 far 0 67 0 - 7.2-48.4 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.3-11.5 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.9-11.8 HB VAL 119 - HA TYR 352 far 0 69 0 - 8.0-61.3 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 8.2-21.8 HG3 GLU 76 - HA GLU 114 far 0 93 0 - 8.3-34.9 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.7-11.6 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.8-20.9 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.9-26.6 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 9.2-58.4 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 9.3-60.3 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 9.6-65.4 QG GLU 54 - HA GLU 414 far 0 99 0 - 9.6-44.5 Violated in 5 structures by 0.15 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 26 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.3 2.5=100 QB GLU 114 - HA GLU 414 far 5 100 5 - 3.5-38.1 QB GLN 59 - HA GLU 414 far 5 100 5 - 4.2-40.8 QB GLN 59 - HA GLU 114 far 0 100 0 - 4.6-27.5 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 4.7-9.8 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.5-8.0 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 6.1-9.1 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 6.9-47.9 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 7.0-9.5 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.1-9.3 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 7.1-23.7 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.2-8.3 QB GLU 85 - HA GLU 114 far 0 98 0 - 7.4-18.3 QB GLU 67 - HA GLU 114 far 0 99 0 - 7.5-28.5 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 7.7-53.8 QB GLN 105 - HA TYR 352 far 0 52 0 - 7.9-41.1 QB PRO 75 - HA GLU 414 far 0 71 0 - 7.9-31.1 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 8.2-12.0 HG3 PRO 98 - HA TYR 52 far 0 61 0 - 8.5-15.5 QG GLU 90 - HA GLU 114 far 0 68 0 - 8.8-18.8 QG GLU 90 - HA TYR 52 far 0 39 0 - 9.4-12.9 QB GLN 59 - HA TYR 352 far 0 68 0 - 9.4-39.9 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 9.5-57.3 QB GLU 67 - HA TYR 52 far 0 65 0 - 9.6-12.5 QB GLN 105 - HA TYR 52 far 0 52 0 - 9.7-15.3 HG2 PRO 109 - HA GLU 414 far 0 99 0 - 9.7-51.4 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 15 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.4-3.9 1444=91, 1.8/502=74...(9) HG2 GLU 114 - HA GLU 414 far 3 100 3 - 4.5-55.0 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 5.7-13.2 HG2 GLU 60 - HA TYR 52 far 0 56 0 - 6.6-9.1 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 6.6-8.3 HG2 GLU 76 - HA GLU 114 far 0 100 0 - 7.0-36.0 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.1-25.3 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 7.6-56.0 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 7.6-22.9 HG2 GLU 81 - HA GLU 114 far 0 65 0 - 7.8-28.6 QG GLN 105 - HA TYR 52 far 0 64 0 - 7.8-16.8 QG GLN 105 - HA TYR 352 far 0 64 0 - 8.5-41.8 HB2 PRO 98 - HA TYR 52 far 0 65 0 - 8.8-16.2 HG2 GLU 85 - HA GLU 414 far 0 100 0 - 9.4-50.1 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 9.8-61.9 Violated in 20 structures by 0.37 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.3 2.5=100 HA GLU 114 - QB GLU 414 far 5 100 5 - 3.5-38.1 HA GLU 85 - QB GLU 114 far 0 93 0 - 5.8-19.5 HA ALA 63 - QB GLU 414 far 0 93 0 - 7.1-36.5 HA ALA 63 - QB GLU 114 far 0 93 0 - 7.2-27.2 HA GLU 85 - QB GLU 414 far 0 93 0 - 8.7-31.9 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 12 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLU 114 - QB GLU 414 far 3 100 3 - 4.0-38.5 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 5.7-20.0 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.7-9.0 HG3 GLU 76 - QB GLU 114 far 0 93 0 - 6.0-31.4 HG3 GLU 85 - QB GLU 414 far 0 97 0 - 8.2-33.1 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 8.4-18.9 QB GLN 107 - QB GLU 414 far 0 60 0 - 8.6-20.3 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 9.0-32.5 HB VAL 119 - QB GLU 114 far 0 100 0 - 9.2-11.5 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 9.4-24.1 HG3 GLU 76 - QB GLU 414 far 0 93 0 - 9.6-37.1 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 2.1-2.5 2.5=100 HG2 GLU 114 - QB GLU 414 far 5 100 5 - 2.9-38.4 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 5.1-20.6 HG2 GLU 76 - QB GLU 114 far 0 100 0 - 5.2-32.3 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 5.7-25.8 HG2 GLU 85 - QB GLU 414 far 0 100 0 - 7.7-32.5 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 7.9-22.5 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 8.2-37.9 HG2 GLU 67 - QB GLU 414 far 0 90 0 - 9.5-35.2 HG2 GLU 81 - QB GLU 414 far 0 65 0 - 9.8-31.2 QG GLN 105 - QB GLU 114 far 0 97 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 3 out of 7 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + HA ALA 116 OK 91 95 100 95 3.6-3.9 515=47, 1691/2.9=45...(18) HG LEU 62 + HA ALA 116 OK 26 88 30 97 3.7-21.6 ~1619=31, ~8301=31...(20) HG LEU 62 - HA ALA 416 far 11 88 13 - 3.3-54.6 HG LEU 62 - HA ALA 115 far 0 96 0 - 5.8-22.3 HG LEU 62 - HA ALA 415 far 0 96 0 - 6.6-52.2 QB ALA 55 - HA ALA 416 far 0 56 0 - 8.1-35.0 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 11 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 2.9/1691=39, 514=34...(18) HA LEU 89 - QB ALA 115 far 10 100 10 - 4.0-13.7 QA GLY 106 - QB ALA 115 far 9 92 10 - 2.7-8.2 HA LEU 89 - QB ALA 415 far 0 100 0 - 4.6-28.7 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.6-19.2 HA GLN 59 - QB ALA 415 far 0 85 0 - 5.7-27.5 HA GLN 82 - QB ALA 415 far 0 90 0 - 6.0-24.7 HA GLN 82 - QB ALA 115 far 0 90 0 - 6.1-16.9 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.1-17.9 HA LEU 65 - QB ALA 415 far 0 85 0 - 9.5-22.1 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 115 far 0 95 0 - 4.8-5.0 QB ALA 116 - HA ALA 415 far 0 95 0 - 9.1-28.7 QB ALA 116 - HA ALA 416 far 0 100 0 - 9.8-30.7 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 10 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 416 far 0 97 0 - 4.8-30.0 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.8-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.2-15.7 QA GLY 106 - QB ALA 116 far 0 65 0 - 7.0-12.0 HA GLN 82 - QB ALA 116 far 0 63 0 - 8.8-17.9 HA LEU 65 - QB ALA 116 far 0 99 0 - 9.1-21.4 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.1-23.3 HA ALA 115 - QB ALA 416 far 0 96 0 - 9.1-28.7 HA ALA 116 - QB ALA 416 far 0 100 0 - 9.8-30.7 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 7.2-10.1 QB ALA 117 - HA ALA 417 far 0 100 0 - 7.9-35.2 QB ALA 63 - HA ALA 417 far 0 65 0 - 8.3-31.5 QB ALA 63 - HA ALA 117 far 0 65 0 - 8.5-25.3 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 9.0-65.5 QB ALA 117 - HA GLU 353 far 0 99 0 - 9.0-33.3 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 9.7-17.7 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 12 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 + QB ALA 63 OK 25 49 100 50 2.1-3.5 389/3.0=29, 2225=16...(5) HA GLU 67 - QB ALA 63 far 0 31 0 - 5.2-7.6 HA THR 56 - QB ALA 63 far 0 57 0 - 5.9-8.2 HA ALA 117 - QB ALA 417 far 0 100 0 - 7.9-35.2 HA GLU 60 - QB ALA 417 far 0 87 0 - 8.2-33.4 HA ALA 117 - QB ALA 363 far 0 64 0 - 8.3-31.5 HA ALA 117 - QB ALA 63 far 0 64 0 - 8.5-25.3 HA THR 56 - QB ALA 363 far 0 57 0 - 8.6-30.9 HA GLU 67 - QB ALA 417 far 0 60 0 - 8.7-27.8 HA GLU 53 - QB ALA 417 far 0 99 0 - 9.0-33.3 HA GLU 60 - QB ALA 117 far 0 87 0 - 9.3-24.7 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 9 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 105 - HA LEU 118 far 7 68 10 - 4.4-11.1 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.3-9.7 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.3-9.7 HG3 PRO 97 - HA LEU 118 far 0 81 0 - 7.3-13.6 QB GLU 85 - HA LEU 418 far 0 100 0 - 8.0-38.8 QB GLN 59 - HA LEU 118 far 0 97 0 - 8.9-23.0 HG3 PRO 97 - HA LEU 418 far 0 81 0 - 9.2-64.3 QB GLN 59 - HA LEU 418 far 0 97 0 - 9.5-44.5 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 3 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 QB ALA 102 - HA LEU 118 far 2 83 3 - 4.8-10.6 QB ALA 102 - HA LEU 418 far 0 83 0 - 9.7-36.4 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 7 assignments used, quality = 0.99: * HG LEU 118 + HA LEU 118 OK 99 100 100 99 3.1-3.7 2.1/887=65, 888=57...(10) HG LEU 122 - HA LEU 118 poor 15 100 25 61 3.0-7.7 4004=47, 1318/619=20...(4) HB3 ARG 103 - HA LEU 118 poor 13 87 28 56 3.7-7.4 534/3.0=15, 540/3.0=13...(11) HB3 GLU 125 - HA LEU 118 far 0 100 0 - 5.8-12.3 HB3 GLU 113 - HA LEU 418 far 0 90 0 - 8.3-55.5 HB2 LEU 93 - HA LEU 118 far 0 100 0 - 8.5-16.2 HB3 GLN 101 - HA LEU 118 far 0 90 0 - 9.9-12.4 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 6 assignments used, quality = 1.00: * QD1 LEU 118 + HA LEU 118 OK 97 100 100 97 2.1-4.1 2.1/887=53, 886=44...(11) QD2 LEU 118 + HA LEU 118 OK 86 89 100 97 2.4-4.1 887=70, 2.1/528=39...(11) QD1 LEU 93 - HA LEU 118 far 0 100 0 - 5.6-11.8 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 9.5-32.2 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 9.6-15.6 QG1 VAL 88 - HA LEU 118 far 0 71 0 - 9.7-17.3 Violated in 5 structures by 0.02 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 98 100 100 98 2.4-4.1 887=79, 3916/3.0=39...(11) QD1 LEU 118 + HA LEU 118 OK 85 89 100 96 2.1-4.1 2.1/887=53, 4.1=39...(11) QG2 ILE 100 - HA LEU 118 far 11 92 13 - 3.7-9.3 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 5.6-11.8 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 6.8-33.5 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 9.5-32.2 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 9.6-15.6 QG1 VAL 88 - HA LEU 118 far 0 99 0 - 9.7-17.3 Violated in 5 structures by 0.02 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 103 + HB2 LEU 118 OK 45 97 58 80 1.7-7.8 537/1.8=25, 3.6/3907=23...(13) HA LEU 86 - HB2 LEU 418 far 0 100 0 - 9.3-55.0 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 3 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 5.1-8.9 QB ALA 102 - HB2 LEU 418 far 0 83 0 - 7.8-36.1 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 11 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 118 OK 59 87 88 77 1.8-6.2 540/1.8=22, 3.0/531=18...(21) HG LEU 122 - HB2 LEU 118 poor 16 100 28 59 3.2-7.9 4004/3.0=51...(3) HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 6.1-14.0 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 7.8-13.3 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 8.0-12.3 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 8.1-11.7 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.6-10.2 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 9.2-53.2 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 9.6-59.2 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 10.0-62.3 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 10 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.9-3.2 3.2=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.2 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 2 100 3 - 3.6-9.7 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 7.3-13.8 QD1 LEU 93 - HB2 LEU 418 far 0 100 0 - 7.4-32.0 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 7.4-15.3 QG1 VAL 77 - HB2 LEU 118 far 0 60 0 - 8.1-26.2 HB3 LEU 96 - HB2 LEU 418 far 0 96 0 - 9.2-61.8 QG1 VAL 88 - HB2 LEU 418 far 0 71 0 - 9.6-28.5 QG1 VAL 77 - HB2 LEU 418 far 0 60 0 - 9.7-24.3 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 2.0-3.2 3.2=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 1.9-3.2 3.2=100 QG2 ILE 100 - HB2 LEU 118 lone 7 92 50 16 1.7-7.2 1313/1310=6, 1676/3907=4...(4) QD1 LEU 93 - HB2 LEU 118 far 2 83 3 - 3.6-9.7 QG2 ILE 100 - HB2 LEU 418 far 0 92 0 - 5.5-33.4 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 7.3-13.8 QD1 LEU 93 - HB2 LEU 418 far 0 83 0 - 7.4-32.0 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 7.4-15.3 QG1 VAL 77 - HB2 LEU 118 far 0 96 0 - 8.1-26.2 QD2 LEU 86 - HB2 LEU 418 far 0 71 0 - 9.1-26.0 QD2 LEU 86 - HB2 LEU 118 far 0 71 0 - 9.2-16.6 HB3 LEU 96 - HB2 LEU 418 far 0 100 0 - 9.2-61.8 QG1 VAL 88 - HB2 LEU 418 far 0 99 0 - 9.6-28.5 QG1 VAL 77 - HB2 LEU 418 far 0 96 0 - 9.7-24.3 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 HA ARG 103 + HB3 LEU 118 OK 44 97 50 90 1.8-7.4 507/1239=29, 531/1.8=22...(16) HA LEU 86 - HB3 LEU 418 far 0 100 0 - 9.5-54.0 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 32 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 poor 11 26 43 - 1.9-8.5 QB GLN 105 - HB3 LEU 118 far 7 68 10 - 3.2-9.6 HG2 PRO 109 - HB3 LEU 118 far 5 92 5 - 4.7-8.0 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 5.0-9.6 QB GLU 85 - HB3 LEU 418 far 0 100 0 - 5.5-37.8 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 7.1-13.4 QG GLU 90 - HB3 LEU 118 far 0 85 0 - 8.2-19.6 HG3 PRO 98 - HB3 LEU 418 far 0 85 0 - 8.5-68.7 QB GLU 85 - HB3 LEU 118 far 0 100 0 - 9.0-14.8 HG3 PRO 97 - HB3 LEU 418 far 0 81 0 - 9.3-63.3 QB GLU 67 - HB3 LEU 418 far 0 100 0 - 9.5-34.6 HB2 PRO 112 - HB3 LEU 118 far 0 76 0 - 9.6-12.7 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 9.7-22.1 QG GLU 90 - HB3 LEU 418 far 0 85 0 - 9.9-38.9 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 9.9-42.9 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 17 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 118 OK 45 87 70 74 2.2-6.6 534/1.8=24, 3.0/537=17...(20) HG LEU 122 - HB3 LEU 118 poor 14 100 25 58 3.8-9.1 4004/3.0=49, 1318/3909=9 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.4-13.1 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.6-15.5 HB3 GLU 113 - HB3 LEU 418 far 0 90 0 - 8.3-53.6 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 9.0-12.5 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 9.1-11.9 HB3 PRO 112 - HB3 LEU 118 far 0 68 0 - 9.3-12.4 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 16 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-2.7 3.2=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-2.7 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 2 100 3 - 4.6-10.9 QG1 VAL 77 -?HB3 LEU 73 far 1 26 5 - 4.6-11.2 QG1 VAL 88 - HB3 LEU 118 far 0 71 0 - 8.5-15.3 QG1 VAL 77 - HB3 LEU 118 far 0 60 0 - 8.6-25.9 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 8.8-31.3 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.9-14.9 QG1 VAL 77 - HB3 LEU 418 far 0 60 0 - 9.1-25.7 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 23 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-2.7 3.2=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-2.7 3.2=100 QG2 ILE 100 - HB3 LEU 118 poor 5 92 25 23 3.0-7.8 1616/3586=10...(5) QG2 VAL 77 -?HB3 LEU 73 far 3 26 10 - 3.9-11.8 QG1 VAL 77 -?HB3 LEU 73 far 2 49 5 - 4.6-11.2 QD1 LEU 93 - HB3 LEU 118 far 2 83 3 - 4.6-10.9 QD2 LEU 86 -?HB3 LEU 73 far 2 32 5 - 3.7-9.3 QG1 VAL 88 -?HB3 LEU 373 far 1 52 3 - 4.7-19.7 QG2 ILE 100 - HB3 LEU 418 far 0 92 0 - 5.9-32.7 QG1 VAL 88 - HB3 LEU 118 far 0 99 0 - 8.5-15.3 QG1 VAL 77 - HB3 LEU 118 far 0 96 0 - 8.6-25.9 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 8.8-31.3 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.9-14.9 QG1 VAL 77 - HB3 LEU 418 far 0 96 0 - 9.1-25.7 QD2 LEU 86 - HB3 LEU 118 far 0 71 0 - 9.4-17.5 QD2 LEU 86 - HB3 LEU 418 far 0 71 0 - 9.6-25.2 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): 3 out of 12 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 58 + HA VAL 119 OK 31 98 33 99 4.7-18.5 1755/3.2=32, ~2140=30...(18) HG2 PRO 97 + HA VAL 119 OK 29 93 45 68 2.8-11.5 3411/3948=25...(8) HG2 PRO 97 - HA VAL 419 far 7 93 8 - 4.6-67.5 HG2 PRO 58 - HA VAL 419 far 2 98 3 - 5.4-62.8 HB2 LEU 89 - HA VAL 419 far 0 100 0 - 5.5-60.0 QG GLU 54 - HA VAL 419 far 0 99 0 - 6.1-50.5 HG3 GLU 85 - HA VAL 419 far 0 97 0 - 7.3-60.6 QB GLN 107 - HA VAL 119 far 0 60 0 - 7.6-12.4 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.0-14.2 QG GLU 54 - HA VAL 119 far 0 99 0 - 9.0-21.6 HB2 LEU 89 - HA VAL 119 far 0 100 0 - 9.1-15.9 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 4 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.0-2.6 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 8.9-34.4 QG2 VAL 88 - HA VAL 119 far 0 87 0 - 9.1-15.2 QG2 VAL 88 - HA VAL 419 far 0 87 0 - 9.7-30.7 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 2.2-3.2 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 9.2-34.9 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 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 - HB VAL 119 far 0 87 0 - 8.1-15.7 QG2 VAL 88 - HB VAL 419 far 0 87 0 - 8.3-30.5 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 9.1-34.2 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 7.6-34.7 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 3.0-3.0 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 7.8-45.6 QB TYR 52 - HA ASP 120 far 0 83 0 - 8.3-19.2 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 2 68 3 - 4.7-14.2 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 5.2-14.3 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 3 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 6.8-44.2 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 7.9-20.2 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 6 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 11 92 13 - 4.1-7.6 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.0-7.0 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.7-17.4 HG LEU 96 - HA LEU 422 far 0 68 0 - 9.1-66.1 HG2 ARG 123 - HA LEU 422 far 0 68 0 - 9.3-70.8 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 6 assignments used, quality = 0.99: * HG LEU 122 + HA LEU 122 OK 99 100 100 99 2.5-3.7 1324/3.0=55, 2.1/934=45...(20) HB3 ARG 103 - HA LEU 122 far 4 87 5 - 4.5-7.6 HB3 GLU 125 - HA LEU 122 lone 0 100 45 0 2.0-8.1 HG LEU 118 - HA LEU 122 far 0 100 0 - 6.3-9.2 HB3 GLN 101 - HA LEU 122 far 0 90 0 - 7.8-13.6 HB2 LEU 93 - HA LEU 122 far 0 100 0 - 10.0-17.8 Violated in 17 structures by 0.46 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 1.9-3.5 934=61, 2.1/563=51...(20) * QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 3.8-4.1 2.1/563=51, 4014/3.0=48...(20) QD1 ILE 100 - HA LEU 122 far 14 97 15 - 3.6-8.4 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.0-9.3 QD1 ILE 100 - HA LEU 422 far 0 97 0 - 5.8-40.1 QD2 LEU 122 - HA LEU 422 far 0 100 0 - 6.8-42.4 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 7.6-40.4 Violated in 17 structures by 0.31 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 99 100 100 99 1.9-3.5 934=61, 2.1/563=51...(20) QD1 LEU 122 + HA LEU 122 OK 99 100 100 99 3.8-4.1 2.1/563=51, 4014/3.0=48...(20) QD1 ILE 100 - HA LEU 122 far 14 96 15 - 3.6-8.4 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.0-9.3 QD1 ILE 100 - HA LEU 422 far 0 96 0 - 5.8-40.1 QD2 LEU 122 - HA LEU 422 far 0 100 0 - 6.8-42.4 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 7.6-40.4 Violated in 17 structures by 0.31 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 16 90 18 - 4.4-5.6 HA ARG 123 - HB2 LEU 422 far 0 90 0 - 9.6-71.5 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 30 87 65 54 2.8-6.4 ~4007=13, 4015/4014=12...(15) HB3 GLU 125 - HB2 LEU 122 far 5 100 5 - 4.7-9.2 HG LEU 118 - HB2 LEU 122 far 3 100 3 - 3.8-7.5 HB2 LEU 93 - HB2 LEU 122 far 0 100 0 - 7.5-15.2 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 7.8-11.0 HG LEU 122 - HB2 LEU 422 far 0 100 0 - 9.3-68.6 HB3 ARG 103 - HB2 LEU 422 far 0 87 0 - 9.6-63.5 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 3 out of 8 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.2 3.2=94, 2.1/4012=57...(20) QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.2=94, 2.1/4014=64...(16) QD1 ILE 100 + HB2 LEU 122 OK 46 97 75 63 1.7-7.5 2730/1882=20...(13) QQG VAL 104 - HB2 LEU 122 far 5 100 5 - 3.1-7.9 QD1 ILE 100 - HB2 LEU 422 far 5 97 5 - 4.5-39.7 QD2 LEU 122 - HB2 LEU 422 far 0 100 0 - 6.1-42.0 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 6.6-40.0 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 9.2-18.9 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.2 3.2=94, 2.1/4012=57...(20) * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.2=94, 2.1/4014=64...(16) QD1 ILE 100 + HB2 LEU 122 OK 45 96 75 63 1.7-7.5 2730/1882=19...(12) QQG VAL 104 - HB2 LEU 122 far 5 100 5 - 3.1-7.9 QD1 ILE 100 - HB2 LEU 422 far 5 96 5 - 4.5-39.7 QD2 LEU 122 - HB2 LEU 422 far 0 100 0 - 6.1-42.0 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 6.6-40.0 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 9.2-18.9 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.3 3.4=97, 2.1/1247=42...(8) Violated in 1 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.4-4.3 1247=100, 2.1/573=94...(7) QD ARG 103 - HA ARG 124 far 0 76 0 - 7.6-11.3 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 9.1-19.1 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 9 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.4=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.4 3.4=100 QD ARG 103 - HB3 ARG 403 far 0 29 0 - 5.9-45.2 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 7.0-12.4 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.1-11.6 HD3 PRO 97 - HB3 ARG 403 far 0 38 0 - 7.3-63.8 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 7.8-19.2 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 8.3-14.3 QD ARG 74 - HB3 ARG 403 far 0 25 0 - 9.0-29.0 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 3 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 7 99 28 27 4.1-6.1 2.5/1059=10, ~1451=9...(4) QG GLU 99 - HA PRO 126 far 0 68 0 - 7.2-18.0 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 5 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.7-7.6 HD3 PRO 98 - HA PRO 426 far 0 95 0 - 9.4-74.2 HA VAL 104 - HA PRO 126 far 0 71 0 - 9.5-21.0 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 9.6-22.4 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 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 VAL 77 - HB VAL 88 far 0 86 0 - 6.9-18.7 HA PHE 47 - HB VAL 88 far 0 90 0 - 7.1-15.3 HA VAL 77 - HB VAL 388 far 0 86 0 - 8.6-41.9 HA PRO 109 - HB VAL 88 far 0 61 0 - 9.0-22.1 HB2 SER 79 - HB VAL 88 far 0 90 0 - 9.2-17.8 HA PHE 47 - HB VAL 388 far 0 90 0 - 9.6-49.3 HA SER 79 - HB VAL 88 far 0 90 0 - 9.8-17.7 HA3 GLY 57 - HB VAL 88 far 0 84 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 12 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 388 far 2 49 5 - 2.5-51.0 HB2 PRO 112 - HB VAL 88 far 1 49 3 - 3.9-19.8 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.1 HB2 GLN 101 - HB VAL 88 far 0 88 0 - 5.3-15.3 QB GLN 105 - HB VAL 88 far 0 56 0 - 5.6-16.6 HG3 GLN 101 - HB VAL 88 far 0 82 0 - 5.6-15.4 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 7.8-20.2 QB PRO 75 - HB VAL 88 far 0 71 0 - 7.9-19.8 QB PRO 75 - HB VAL 388 far 0 71 0 - 8.1-32.3 HG LEU 68 - HB VAL 88 far 0 54 0 - 8.5-18.5 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 9.0-18.4 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 3 out of 17 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 48 80 60 99 2.1-19.8 ~3149=41, ~3777=40...(14) HA ARG 66 + HB VAL 88 OK 20 68 30 100 2.2-17.7 2429/2.1=60, 2430/2.1=41...(22) QA GLY 128 - HB2 PRO 126 far 11 90 13 - 3.7-8.1 HD3 PRO 112 - HB VAL 388 far 6 80 8 - 3.9-48.1 HA ARG 66 - HB VAL 388 far 3 68 5 - 5.0-48.0 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.5-16.4 HA GLU 113 - HB VAL 388 far 0 64 0 - 6.5-50.4 HA GLU 81 - HB VAL 388 far 0 88 0 - 6.6-53.9 HA GLU 113 - HB VAL 88 far 0 64 0 - 6.8-23.3 HA VAL 104 - HB VAL 88 far 0 61 0 - 7.0-14.1 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 7.1-24.7 HA ARG 48 - HB VAL 88 far 0 86 0 - 7.2-11.0 HD2 PRO 97 - HB VAL 88 far 0 93 0 - 8.5-16.7 HA2 GLY 110 - HB VAL 388 far 0 93 0 - 9.5-44.5 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 9.5-22.2 HA VAL 104 - HB VAL 388 far 0 61 0 - 9.8-53.8 Violated in 6 structures by 0.05 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 15 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 49 98 53 96 2.6-14.8 2.3/2139=28, 1755/2.1=26...(20) HG2 PRO 97 - QG1 VAL 119 poor 17 93 30 60 2.3-10.6 3386/3953=22...(8) HG2 PRO 58 - QG1 VAL 419 far 10 98 10 - 4.1-33.5 HB2 LEU 89 - QG1 VAL 419 far 5 100 5 - 2.6-31.4 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 4.5-37.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 5.1-23.6 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 5.3-11.3 HG3 GLU 85 - QG1 VAL 419 far 0 97 0 - 5.8-31.9 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 6.0-10.4 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.3-11.0 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 6.5-18.1 HG3 GLU 85 - QG1 VAL 119 far 0 97 0 - 7.9-13.8 HG3 GLU 76 - QG1 VAL 419 far 0 93 0 - 9.1-22.6 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 9.1-34.2 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 2 out of 17 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 OK 25 87 35 82 2.8-6.1 3548/3.2=27, ~3549=17...(22) HG2 ARG 123 - QG2 ILE 100 far 10 99 10 - 3.8-11.4 HG2 ARG 103 - QG2 ILE 400 far 4 87 5 - 2.9-35.3 HB ILE 100 - QG2 ILE 400 far 3 100 3 - 4.3-36.8 HG2 ARG 123 - QG2 ILE 400 far 2 99 3 - 2.6-39.5 HG3 PRO 112 - QG2 ILE 100 far 0 99 0 - 6.3-14.9 HG LEU 84 - QG2 ILE 100 far 0 100 0 - 6.9-17.7 HB3 GLU 41 - QG2 ILE 400 far 0 85 0 - 7.6-26.2 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 8.1-13.5 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 8.2-38.1 HG2 GLN 91 - QG2 ILE 100 far 0 76 0 - 8.3-12.7 HG LEU 87 - QG2 ILE 100 far 0 99 0 - 8.5-14.6 HG2 GLN 91 - QG2 ILE 400 far 0 76 0 - 9.1-29.8 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 9.1-35.8 HG3 PRO 112 - QG2 ILE 400 far 0 99 0 - 9.6-27.4 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 9.8-12.6 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 10 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HG12 ILE 100 far 15 99 15 - 3.3-13.5 HG2 ARG 103 - HG12 ILE 400 far 4 87 5 - 2.2-64.1 HG2 ARG 103 - HG12 ILE 100 far 4 87 5 - 4.3-8.2 HG2 ARG 123 - HG12 ILE 400 far 2 99 3 - 3.3-69.0 HB ILE 100 - HG12 ILE 400 far 0 100 0 - 6.2-65.7 HB3 GLU 41 - HG12 ILE 400 far 0 85 0 - 9.2-52.8 HG3 PRO 112 - HG12 ILE 100 far 0 99 0 - 9.6-19.5 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 9.6-16.2 HB3 ARG 124 - HG12 ILE 400 far 0 90 0 - 9.7-68.5 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 10 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HG13 ILE 100 poor 13 99 23 58 3.4-11.8 ~2729=30, 631/2.1=16...(7) HG2 ARG 103 - HG13 ILE 100 far 11 87 13 - 3.7-8.5 HG2 ARG 103 - HG13 ILE 400 far 4 87 5 - 2.5-65.3 HG2 ARG 123 - HG13 ILE 400 far 2 99 3 - 3.3-69.0 HB ILE 100 - HG13 ILE 400 far 0 100 0 - 5.1-65.7 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 8.5-14.9 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 9.4-64.3 HB3 GLU 41 - HG13 ILE 400 far 0 85 0 - 9.9-53.0 HB3 ARG 124 - HG13 ILE 400 far 0 90 0 - 9.9-68.7 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 3 out of 12 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 35 99 53 67 1.9-9.9 2.5/2729=43...(7) HG2 ARG 103 + QD1 ILE 100 OK 25 87 40 71 3.5-6.3 3548/4.1=24, 2.5/2728=20...(14) HG2 ARG 103 - QD1 ILE 400 far 7 87 8 - 3.2-38.4 HB ILE 100 - QD1 ILE 400 far 5 100 5 - 3.8-39.7 HG2 ARG 123 - QD1 ILE 400 far 5 99 5 - 1.8-42.5 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 7.2-12.1 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 7.7-41.6 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 8.7-38.5 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 8.8-15.3 HB3 GLU 41 - QD1 ILE 400 far 0 85 0 - 9.2-28.9 HG3 PRO 112 - QD1 ILE 100 far 0 99 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 17 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 1.9-2.7 3.2=100 QD1 LEU 93 - HA VAL 88 far 8 63 13 - 4.3-7.6 QD2 LEU 86 - HA VAL 388 far 2 89 3 - 4.3-24.3 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.6-8.8 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 6.6-13.2 QG2 ILE 100 - HA VAL 88 far 0 99 0 - 7.2-12.1 QG1 VAL 77 - HA VAL 388 far 0 100 0 - 7.7-17.9 QD1 LEU 118 - HA VAL 388 far 0 71 0 - 8.3-26.2 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 8.7-12.6 QD2 LEU 118 - HA VAL 388 far 0 99 0 - 8.8-27.2 QD2 LEU 118 - HA VAL 88 far 0 99 0 - 9.0-12.9 QG2 VAL 77 - HA VAL 88 far 0 81 0 - 9.1-15.9 QD1 ILE 100 - HA VAL 88 far 0 65 0 - 9.2-15.2 QD1 LEU 93 - HA VAL 388 far 0 63 0 - 9.6-29.8 QG1 VAL 77 - HA VAL 88 far 0 100 0 - 9.6-17.0 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 3 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.1-8.3 HB3 HIS 51 - HA HIS 351 far 0 100 0 - 9.0-61.9 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 2.3-3.1 434=97, 4089/1.8=68...(26) HA GLN 101 - QG GLN 105 poor 14 71 20 - 3.6-7.4 HA GLN 101 - HG2 GLN 401 far 5 100 5 - 4.4-62.7 HA GLN 101 - QG GLN 405 far 4 71 5 - 4.7-42.2 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.8-3.2 3.2=100 HB2 SER 79 - QG2 VAL 77 far 14 83 18 - 3.2-8.0 HA SER 79 - QG2 VAL 77 far 12 83 15 - 3.9-7.2 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 11 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 1.9-2.2 3.2=82, 3.0/2763=36...(10) HB2 SER 79 - QG1 VAL 77 far 2 83 3 - 4.1-9.7 HA SER 79 - QG1 VAL 77 far 0 83 0 - 4.9-8.1 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.0-14.0 HA VAL 77 - QG1 VAL 88 far 0 100 0 - 6.6-16.6 HA3 GLY 57 - QG1 VAL 88 far 0 100 0 - 6.8-19.1 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.0-22.6 HA VAL 77 - QG1 VAL 388 far 0 100 0 - 8.9-18.1 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 9.1-15.9 HA SER 79 - QG1 VAL 88 far 0 82 0 - 9.2-16.2 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.3-3.1 3.2=96, 2.9/1121=48...(16) Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.7 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 4 80 5 - 3.8-24.6 HA VAL 88 - QG1 VAL 377 far 0 100 0 - 7.7-17.9 HA VAL 88 - QG1 VAL 77 far 0 100 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 19 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.0-2.6 2.6=100 HA3 GLY 94 - QQG VAL 104 far 7 98 8 - 3.3-8.2 HA3 GLY 94 - QQG VAL 404 far 5 98 5 - 2.8-19.2 HD3 PRO 112 - QQG VAL 104 lone 5 98 33 15 2.8-9.2 547/1272=9, 3.0/3595=4 HA2 GLY 110 - QQG VAL 104 far 2 78 3 - 3.9-10.5 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 4.6-9.0 HA GLU 113 - QQG VAL 104 far 0 100 0 - 4.8-11.1 HA LYS 80 - QQG VAL 104 far 0 99 0 - 5.2-15.3 HA LEU 62 - QQG VAL 104 far 0 90 0 - 5.4-10.3 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 5.4-20.3 HA ARG 66 - QQG VAL 104 far 0 100 0 - 5.7-11.7 HA LYS 80 - QQG VAL 404 far 0 99 0 - 6.7-11.2 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 6.9-09.6 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 7.1-11.5 HA VAL 104 - QQG VAL 404 far 0 100 0 - 8.3-14.1 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 8.4-09.2 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.6-12.8 HA ARG 66 - QQG VAL 404 far 0 100 0 - 9.6-09.7 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 3 out of 16 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.2-2.6 3.0=100 HA ARG 46 + HB3 PHE 47 OK 31 60 60 87 5.4-6.1 3.6/675=55, 3.0/662=44...(7) HA PRO 112 + HB3 PHE 92 OK 29 95 38 82 3.8-19.3 108/2.7=32, 385/1.8=22...(7) HA GLN 91 - HB3 PHE 92 far 8 76 10 - 5.6-6.6 HA PRO 112 - HB3 PHE 392 far 5 95 5 - 4.7-50.2 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 5.7-23.2 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 6.4-13.7 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.0-12.7 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 7.7-11.5 HA GLN 91 - HB3 PHE 392 far 0 76 0 - 8.0-55.6 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 8.4-45.6 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 8.9-16.2 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 9.5-49.4 HA ILE 100 - HB3 PHE 92 far 0 87 0 - 9.6-13.8 HB3 SER 111 - HB3 PHE 47 far 0 67 0 - 9.7-21.5 HD2 PRO 75 - HB3 PHE 47 far 0 64 0 - 9.9-16.4 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 4 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-4.2 3.9=100 HA MET 83 - HG3 MET 383 far 5 100 5 - 4.9-39.9 HD2 PRO 109 - HG3 MET 83 far 0 100 0 - 7.4-18.2 HD2 PRO 109 - HG3 MET 383 far 0 100 0 - 7.4-42.8 Violated in 1 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 4 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.7 3.9=100 HA MET 83 - HG2 MET 383 far 3 100 3 - 5.0-39.8 HD2 PRO 109 - HG2 MET 83 far 0 100 0 - 7.5-16.7 HD2 PRO 109 - HG2 MET 383 far 0 100 0 - 8.0-41.8 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 4 assignments used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 HA MET 83 - HB3 MET 383 far 0 100 0 - 5.8-41.5 HD2 PRO 109 - HB3 MET 83 far 0 100 0 - 7.7-16.7 HD2 PRO 109 - HB3 MET 383 far 0 100 0 - 8.6-42.9 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 7 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 7 39 18 - 2.3-7.8 HB3 LEU 87 - HA MET 383 far 2 68 3 - 4.6-43.3 HB3 LEU 87 - HA MET 83 far 0 68 0 - 5.5-9.2 HB3 MET 83 - HA MET 383 far 0 100 0 - 5.8-41.5 QB GLN 91 - HA MET 383 far 0 81 0 - 6.4-31.6 QB GLN 91 - HA MET 83 far 0 81 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 1.9-3.0 111=81, 110/2.1=70...(16) HA GLU 53 - QG2 THR 56 far 10 83 13 - 3.7-6.4 HA ALA 55 - QG2 THR 56 far 3 68 5 - 4.3-5.4 HA THR 56 - QG2 THR 356 far 0 100 0 - 5.9-33.6 HA ALA 55 - QG2 THR 356 far 0 68 0 - 6.7-36.2 HA GLU 53 - QG2 THR 356 far 0 83 0 - 8.5-34.3 Violated in 2 structures by 0.01 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 7 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-4.7 285=100, 741/2.5=78...(17) HA LYS 80 - HE2 LYS 380 far 5 100 5 - 4.4-46.6 HA LEU 45 - HE2 LYS 380 far 3 65 5 - 5.1-48.1 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.2-12.6 HA VAL 104 - HE2 LYS 80 far 0 99 0 - 8.3-24.3 HA LEU 84 - HE2 LYS 380 far 0 65 0 - 8.7-46.0 HA2 GLY 110 - HE2 LYS 80 far 0 60 0 - 9.6-28.6 Violated in 0 structures by 0.00 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 8 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 6 85 8 - 4.4-10.1 ?HB3 LEU 73 - HA LYS 80 far 6 63 10 - 4.6-11.5 HB3 LYS 80 - HA LYS 380 far 5 100 5 - 3.6-47.4 HB2 ARG 44 - HA LYS 380 far 0 100 0 - 6.1-46.2 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 7.7-43.9 HB3 LEU 68 - HA LYS 380 far 0 89 0 - 9.7-42.1 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 4 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-4.2 1.8/283=74, 4.2=71...(10) ?HB3 LEU 73 - HA LYS 80 far 10 97 10 - 4.6-11.5 HG3 LYS 80 - HA LYS 380 far 0 100 0 - 5.4-47.7 Violated in 7 structures by 0.08 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-5.0 1.8/285=82, 2.5/741=80...(14) HE3 LYS 80 - HA LYS 380 far 3 100 3 - 5.7-46.0 Violated in 4 structures by 0.02 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 9 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.3-4.2 4.2=100 HA LEU 45 - HG3 LYS 380 far 7 65 10 - 3.7-48.1 HA LYS 80 - HG3 LYS 380 far 5 100 5 - 5.4-47.7 HA LEU 84 - HG3 LYS 80 far 2 65 3 - 5.4-12.4 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 5.9-46.3 HA VAL 104 - HG3 LYS 80 far 0 99 0 - 8.1-23.1 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 8.5-18.6 HA2 GLY 110 - HG3 LYS 80 far 0 60 0 - 9.5-26.6 HD3 PRO 112 - HG3 LYS 80 far 0 90 0 - 9.7-19.3 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 9 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.3-4.2 4.2=100 HA LYS 80 - HG2 LYS 380 far 10 100 10 - 5.5-46.6 HA LEU 45 - HG2 LYS 380 far 7 65 10 - 4.0-46.9 HA LEU 84 - HG2 LYS 80 far 3 65 5 - 4.9-11.2 HA LEU 84 - HG2 LYS 380 far 3 65 5 - 5.2-45.1 HA VAL 104 - HG2 LYS 80 far 0 99 0 - 7.2-23.1 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 8.1-19.7 HA ARG 66 - HG2 LYS 380 far 0 97 0 - 9.7-43.5 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 9.8-20.4 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 45 - HB3 LYS 380 far 7 65 10 - 2.3-49.4 HA LYS 80 - HB3 LYS 380 far 5 100 5 - 3.6-47.4 HA LEU 84 - HB3 LYS 80 far 3 65 5 - 4.7-11.7 HA LEU 84 - HB3 LYS 380 far 3 65 5 - 5.1-47.5 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 6.4-18.2 HA VAL 104 - HB3 LYS 80 far 0 99 0 - 6.8-21.6 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 7.6-45.9 HA2 GLY 110 - HB3 LYS 80 far 0 60 0 - 8.2-26.1 HD3 PRO 112 - HB3 LYS 80 far 0 90 0 - 8.8-18.7 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 LYS 80 - HB2 LYS 380 far 5 100 5 - 3.1-47.0 HA LEU 45 - HB2 LYS 380 far 5 65 8 - 2.2-49.3 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.2-11.1 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.6-18.0 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 6.8-47.4 HA VAL 104 - HB2 LYS 80 far 0 99 0 - 6.8-22.6 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 7.9-25.0 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 8.2-45.8 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 9.2-18.4 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 10 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 2.0-4.3 4.5=87, 3.0/289=82...(18) HA LYS 80 - QD LYS 380 far 5 100 5 - 4.6-31.6 HA LEU 45 - QD LYS 380 far 5 65 8 - 3.4-30.3 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.2-11.0 HA LEU 84 - QD LYS 380 far 0 65 0 - 6.5-28.8 HA VAL 104 - QD LYS 80 far 0 99 0 - 7.4-21.3 HA ARG 66 - QD LYS 80 far 0 97 0 - 7.7-16.6 HA2 GLY 110 - QD LYS 80 far 0 60 0 - 9.0-24.8 HA ARG 66 - QD LYS 380 far 0 97 0 - 9.3-27.3 HD3 PRO 112 - QD LYS 80 far 0 90 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-5.0 731=100, 285/1.8=93...(14) HA LYS 80 - HE3 LYS 380 far 5 100 5 - 5.7-46.0 HA LEU 45 - HE3 LYS 380 far 5 65 8 - 5.2-46.3 HA VAL 104 - HE3 LYS 80 far 0 99 0 - 7.1-24.2 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 7.4-13.4 HA LEU 84 - HE3 LYS 380 far 0 65 0 - 8.0-44.3 HA2 GLY 110 - HE3 LYS 80 far 0 60 0 - 9.9-28.7 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 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 100 2.7-3.8 3.7=75, 884/3.0=57...(19) QB ALA 115 - HA LEU 62 far 0 71 0 - 5.8-17.2 QB ALA 115 - HA LEU 362 far 0 71 0 - 6.2-24.7 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 9.0-14.3 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 9.9-56.5 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 22 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.3-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 48 65 100 73 1.8-4.1 3.4/1958=33, 3.8/759=31...(7) QD LYS 80 - HA LEU 345 far 5 93 5 - 3.4-30.3 QE MET 83 - HA LEU 345 far 2 87 3 - 4.7-20.6 QB LEU 84 - HA LEU 62 far 0 83 0 - 4.9-17.6 HG LEU 89 - HA LEU 62 far 0 54 0 - 5.9-17.8 HB2 ARG 108 - HA LEU 45 far 0 99 0 - 7.4-26.2 HB2 LEU 86 - HA LEU 345 far 0 98 0 - 7.8-49.3 HG2 ARG 78 - HA LEU 345 far 0 95 0 - 8.3-40.6 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 8.7-16.9 HG3 PRO 109 - HA LEU 362 far 0 80 0 - 8.9-47.7 QE MET 83 - HA LEU 45 far 0 87 0 - 9.0-14.2 QE MET 83 - HA LEU 62 far 0 66 0 - 9.2-13.8 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.2-20.9 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 9.3-13.2 QB LEU 84 - HA LEU 345 far 0 100 0 - 9.5-32.9 HG LEU 89 - HA LEU 362 far 0 54 0 - 9.5-55.7 QB LEU 84 - HA LEU 362 far 0 83 0 - 9.5-33.1 QB ARG 48 - HA LEU 345 far 0 65 0 - 9.8-34.8 QB ARG 48 - HA LEU 62 far 0 47 0 - 9.9-12.2 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 13 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-4.2 758=77, 2.1/764=71...(20) QG ARG 48 + HA LEU 45 OK 62 100 85 73 3.1-5.6 747/1958=36, 763/759=34...(7) QG ARG 66 - HA LEU 62 poor 16 54 73 40 1.6-6.3 42/3.0=11, 4.5/2293=9...(10) HG2 LYS 80 - HA LEU 345 far 10 99 10 - 4.0-46.9 QB ALA 95 - HA LEU 62 far 2 82 3 - 5.1-8.9 QG ARG 74 - HA LEU 345 far 2 60 3 - 4.0-24.2 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.3-7.0 QG ARG 48 - HA LEU 62 far 0 82 0 - 8.9-12.6 QG ARG 48 - HA LEU 345 far 0 100 0 - 9.0-36.9 QG ARG 74 - HA LEU 62 far 0 43 0 - 9.5-16.6 QG ARG 66 - HA LEU 45 far 0 73 0 - 9.9-15.0 Violated in 3 structures by 0.03 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-4.0 761=100, 2.1/764=75...(18) QD1 LEU 89 - HA LEU 62 far 2 82 3 - 5.1-15.7 QD2 LEU 93 - HA LEU 62 far 1 58 3 - 5.1-11.2 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 6.5-29.3 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 7.4-28.4 HG LEU 73 - HA LEU 345 far 0 63 0 - 8.9-45.6 HG LEU 73 - HA LEU 62 far 0 45 0 - 9.1-12.7 QD2 LEU 93 - HA LEU 345 far 0 78 0 - 9.3-28.2 HG LEU 73 - HA LEU 45 far 0 63 0 - 9.5-15.4 Violated in 7 structures by 0.05 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 15 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-3.6 764=84, 2.1/761=49...(20) QD1 LEU 65 + HA LEU 62 OK 44 54 100 82 1.4-2.8 906/3.6=22, 2361/4.0=21...(19) QD1 LEU 87 - HA LEU 62 far 4 78 5 - 4.2-12.7 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 4.8-15.1 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 5.4-12.1 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 6.1-30.6 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 6.6-16.8 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 7.4-23.5 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 7.6-11.9 QD1 LEU 84 - HA LEU 345 far 0 97 0 - 8.0-21.5 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 8.4-23.4 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 8.6-15.3 QD2 LEU 45 - HA LEU 345 far 0 100 0 - 9.5-24.7 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.3-3.0 3.0=100 HA LYS 80 - HB2 LEU 345 far 7 65 10 - 3.7-45.3 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 6.4-14.9 HA3 GLY 94 - HB2 LEU 345 far 0 71 0 - 8.5-56.9 HA LEU 84 - HB2 LEU 62 far 0 100 0 - 8.8-20.2 HA2 GLY 94 - HB2 LEU 345 far 0 99 0 - 8.9-55.8 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 9.3-14.2 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 9.7-14.5 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 4 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 80 - HB3 LEU 345 far 2 65 3 - 5.1-46.8 HA3 GLY 94 - HB3 LEU 345 far 0 71 0 - 7.4-58.4 HA2 GLY 94 - HB3 LEU 345 far 0 99 0 - 8.1-57.3 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 12 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.3-4.2 4.3=80, 764/2.1=78...(20) HA LYS 80 - HG LEU 345 far 2 65 3 - 4.0-45.0 HA LEU 45 - QG ARG 374 far 1 60 3 - 4.0-24.2 HA LYS 80 - QG ARG 74 far 1 32 3 - 5.2-13.1 HA LEU 84 - QG ARG 74 far 0 60 0 - 6.0-12.6 HA3 GLY 94 - HG LEU 345 far 0 71 0 - 6.8-56.6 HA LEU 84 - QG ARG 374 far 0 60 0 - 7.2-27.3 HA2 GLY 94 - HG LEU 345 far 0 99 0 - 7.4-55.4 HA LYS 80 - QG ARG 374 far 0 32 0 - 7.6-28.4 HA2 GLY 94 - QG ARG 374 far 0 58 0 - 8.6-31.2 HA3 GLY 94 - QG ARG 374 far 0 35 0 - 9.2-32.4 HA LEU 62 - QG ARG 74 far 0 46 0 - 9.5-16.6 Violated in 4 structures by 0.05 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 18 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.8-4.0 749=95, 764/2.1=74...(18) HA LEU 84 - QD1 LEU 89 far 9 61 15 - 3.9-8.1 HA LEU 93 - QD1 LEU 89 far 6 56 10 - 4.3-8.1 HA2 GLY 94 - QD1 LEU 389 far 3 59 5 - 4.2-35.6 HA3 GLY 94 - QD1 LEU 89 far 3 36 8 - 4.2-11.6 HA3 GLY 94 - QD1 LEU 389 far 2 36 5 - 3.6-36.7 HA LYS 80 - QD1 LEU 89 far 2 33 5 - 4.9-12.5 HA2 GLY 94 - QD1 LEU 89 far 1 59 3 - 5.0-11.3 HA LEU 62 - QD1 LEU 89 far 1 47 3 - 5.1-15.7 HA LYS 80 - QD1 LEU 345 far 0 65 0 - 5.2-20.1 HA3 GLY 94 - QD1 LEU 345 far 0 71 0 - 6.2-29.8 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 6.5-29.3 HA2 GLY 94 - QD1 LEU 345 far 0 99 0 - 6.9-28.8 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 7.0-35.0 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 7.6-27.3 HA LYS 80 - QD1 LEU 389 far 0 33 0 - 9.6-27.1 HA LEU 84 - QD1 LEU 45 far 0 100 0 - 9.7-16.9 HA LEU 93 - QD1 LEU 345 far 0 97 0 - 10.0-27.9 Violated in 7 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 20 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 1.9-3.6 750=55, 761/2.1=41...(20) HA LEU 93 - QD2 LEU 89 poor 13 94 40 35 3.8-6.8 3.0/1953=12, ~1175=10...(6) HA LYS 80 - QD2 LEU 345 far 5 65 8 - 3.2-21.8 HA2 GLY 94 - QD2 LEU 389 far 5 97 5 - 2.3-36.9 HA3 GLY 94 - QD2 LEU 389 far 3 67 5 - 2.3-38.1 HA2 GLY 94 - QD2 LEU 89 lone 3 97 28 11 3.0-10.5 ~3186=4, ~1889=3, 443/1953=3 HA3 GLY 94 - QD2 LEU 89 lone 2 67 48 8 2.1-10.7 ~3186=4, ~1889=3 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.8-15.1 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 5.0-36.2 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 6.0-9.7 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 6.1-30.6 HA3 GLY 94 - QD2 LEU 345 far 0 71 0 - 6.2-31.6 HA2 GLY 94 - QD2 LEU 345 far 0 99 0 - 6.3-30.6 HA LYS 80 - QD2 LEU 89 far 0 62 0 - 7.0-14.9 HA LEU 84 - QD2 LEU 389 far 0 98 0 - 8.6-28.7 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 8.6-15.3 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.0-14.8 HA LEU 84 - QD2 LEU 45 far 0 100 0 - 9.5-16.7 HA LYS 80 - QD2 LEU 389 far 0 62 0 - 9.5-28.7 HA LEU 45 - QD2 LEU 345 far 0 100 0 - 9.5-24.7 Violated in 9 structures by 0.19 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): 4 out of 12 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 113 + HB3 LEU 62 OK 74 89 85 98 1.2-26.4 3837/3.2=51...(16) HA ARG 66 + HB3 LEU 62 OK 30 85 43 84 4.1-7.0 ~8302=30, 2430/8197=29...(16) HD3 PRO 112 + HB3 LEU 62 OK 28 71 40 98 4.5-23.1 ~3748=28, ~8210=26...(24) HA GLU 113 - HB3 LEU 362 far 13 89 15 - 2.5-48.8 HD3 PRO 112 - HB3 LEU 362 far 11 71 15 - 4.7-45.0 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.7-14.3 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 7.4-18.6 HA VAL 104 - HB3 LEU 62 far 0 90 0 - 7.5-17.3 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 9.8-54.9 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.9-13.7 HA VAL 104 - HB3 LEU 362 far 0 90 0 - 10.0-50.4 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 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.1-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 2 out of 11 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.7-3.8 3.7=100 HA GLU 113 + HG LEU 62 OK 68 89 78 100 2.0-25.2 3837/2.1=74, 8156/2.1=40...(19) HD3 PRO 112 - HG LEU 62 poor 16 71 23 - 4.7-22.3 HA GLU 113 - HG LEU 362 far 13 89 15 - 3.0-50.3 HA ARG 66 - HG LEU 62 far 6 85 8 - 4.9-9.3 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 7.1-47.6 HA LEU 93 - HG LEU 62 far 0 60 0 - 7.4-12.8 HA VAL 104 - HG LEU 62 far 0 90 0 - 7.6-15.9 HA LEU 93 - HG LEU 362 far 0 60 0 - 8.4-57.9 HA LEU 84 - HG LEU 62 far 0 87 0 - 8.5-19.6 HA VAL 104 - HG LEU 362 far 0 90 0 - 9.5-53.4 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.3-4.1 4.0=74, 147/2.1=65...(25) HA GLU 113 + QD1 LEU 62 OK 75 89 85 100 1.6-20.6 3837=67, 3842/8301=49...(24) HA GLU 113 - QD1 LEU 362 far 13 89 15 - 1.7-25.2 HD3 PRO 112 - QD1 LEU 62 far 11 71 15 - 4.3-18.4 HD3 PRO 112 - QD1 LEU 362 far 7 71 10 - 4.9-22.3 HA VAL 104 - QD1 LEU 62 far 5 90 5 - 5.1-12.8 HA ARG 66 - QD1 LEU 62 far 2 85 3 - 4.8-7.9 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 6.3-9.9 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 6.7-30.8 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 7.1-16.0 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 7.1-27.2 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 8.6-11.6 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 9.3-32.8 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 9.4-31.8 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 9.5-11.4 Violated in 3 structures by 0.04 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.5-3.3 147=67, 3.0/888=41...(30) HA GLU 113 + QD2 LEU 62 OK 58 89 68 97 1.6-19.7 3837/2.1=40...(25) HD3 PRO 112 - QD2 LEU 62 poor 19 71 28 - 2.7-17.1 HA ARG 66 - QD2 LEU 62 poor 19 85 25 87 3.5-7.4 ~8302=26, 2.5/8209=21...(21) HA GLU 113 - QD2 LEU 362 far 9 89 10 - 3.6-23.8 HD3 PRO 112 - QD2 LEU 362 far 9 71 13 - 4.5-21.9 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 4.7-12.8 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.1-9.8 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 5.8-30.7 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.2-14.3 HA VAL 104 - QD2 LEU 362 far 0 90 0 - 6.4-26.9 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 7.2-9.5 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 7.6-31.7 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 7.8-32.7 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 8.0-9.6 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 10.0-17.2 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 19 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.3-3.2 3.2=100 QB LEU 84 - QD2 LEU 62 far 10 100 10 - 4.7-14.4 HG LEU 89 - QD2 LEU 62 far 6 81 8 - 2.3-14.5 HG3 PRO 109 - QD2 LEU 62 far 2 100 3 - 4.9-17.0 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 5.3-23.4 HG3 ARG 103 - QD2 LEU 362 far 0 98 0 - 5.8-31.5 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 5.9-30.2 HG3 ARG 103 - QD2 LEU 62 far 0 98 0 - 7.5-13.0 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 7.8-13.7 QE MET 83 - QD2 LEU 62 far 0 81 0 - 7.9-11.8 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 8.2-24.6 QE MET 83 - QD2 LEU 362 far 0 81 0 - 8.7-00.8 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 8.7-13.0 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 8.8-11.3 HG3 ARG 123 - QD2 LEU 62 far 0 100 0 - 9.4-18.4 HB2 ARG 108 - QD2 LEU 362 far 0 97 0 - 9.6-21.0 HB2 ARG 108 - QD2 LEU 62 far 0 97 0 - 9.8-17.0 HG2 ARG 78 - QD2 LEU 62 far 0 90 0 - 9.8-18.4 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 5 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.5-4.0 4.3=100 HA LEU 89 - HG LEU 65 far 9 87 10 - 5.7-14.0 HA LEU 89 - HG LEU 365 far 0 87 0 - 6.6-56.0 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.6-22.1 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.0-53.0 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 - 8.8-13.9 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): 1 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.1-3.9 167=85, 793/2.1=80...(18) HA LEU 89 - QD1 LEU 65 poor 15 87 25 70 3.8-11.4 3177/2361=33...(4) HA LEU 89 - QD1 LEU 365 far 4 87 5 - 3.8-29.2 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 6.4-26.8 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.4-16.9 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 7.9-17.1 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 7.9-24.3 HD2 PRO 98 - QD1 LEU 65 far 0 83 0 - 9.3-13.8 Violated in 10 structures by 0.03 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-3.9 168=87, 8287/2.1=65...(15) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 5.4-10.3 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 5.5-29.2 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.7-17.4 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.1-26.6 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.9-16.8 Violated in 7 structures by 0.10 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 43 + HB3 LEU 68 OK 54 83 70 93 3.1-9.8 1582/3.2=54, ~2504=47...(6) HA2 GLY 39 - HB3 LEU 68 far 0 100 0 - 7.5-18.1 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.3-3.5 194=100, 196/2.1=82...(13) HA2 GLY 39 + QG PRO 38 OK 96 99 100 97 4.0-4.7 1503/2.2=44...(10) HA ALA 43 - HG LEU 68 far 14 83 18 - 4.0-10.4 HA ALA 43 - QG PRO 38 far 10 81 13 - 3.7-9.1 HA LEU 68 - QG PRO 38 far 5 99 5 - 5.1-16.7 HA ALA 42 - QG PRO 38 far 5 97 5 - 4.0-8.0 HA2 GLY 39 - QG PRO 338 far 0 99 0 - 7.8-17.2 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.9-4.0 195=100, 196/2.1=89...(12) HA ALA 43 - QD1 LEU 68 far 12 83 15 - 4.7-10.3 HA2 GLY 39 - QD1 LEU 68 far 0 100 0 - 7.5-17.5 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.3-13.1 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.8-3.6 196=73, 195/2.1=43...(13) HA ALA 43 - QD2 LEU 68 poor 19 83 28 82 3.7-10.5 2.1/2504=49, 1582=26...(8) HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 6.6-16.2 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.3-13.3 Violated in 4 structures by 0.09 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): 1 out of 6 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-4.2 2.5/321=83, 816/2.1=65...(13) HA LYS 80 - HG LEU 84 poor 20 65 30 - 2.0-10.2 HA LEU 84 - HG LEU 384 far 5 100 5 - 3.4-45.4 HA LEU 62 - HG LEU 84 far 0 87 0 - 5.8-21.4 HA LYS 80 - HG LEU 384 far 0 65 0 - 5.8-45.0 HA LEU 93 - HG LEU 84 far 0 97 0 - 8.8-19.4 Violated in 13 structures by 0.17 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 7 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 84 OK 99 100 100 99 1.4-3.3 812/2.1=47, 318=47...(20) HA LYS 80 + QD1 LEU 84 OK 23 65 43 82 2.9-9.0 3.0/2860=23, 3.6/1046=22...(12) HA LEU 84 - QD1 LEU 384 far 5 100 5 - 1.8-19.8 HA LYS 80 - QD1 LEU 384 far 3 65 5 - 3.7-19.5 HA LEU 62 - QD1 LEU 84 far 0 87 0 - 6.6-16.8 HA LEU 45 - QD1 LEU 384 far 0 100 0 - 8.0-21.5 HA LEU 93 - QD1 LEU 84 far 0 97 0 - 8.3-16.1 Violated in 1 structures by 0.01 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 4 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 86 - HB3 LEU 386 far 5 100 5 - 3.4-50.7 HA GLU 76 - HB3 LEU 86 far 0 100 0 - 9.5-18.0 HA GLU 76 - HB3 LEU 386 far 0 100 0 - 9.5-42.0 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 2.0-4.1 4.0=98, 827/2.1=93...(15) HA LEU 86 - QD1 LEU 386 far 8 100 8 - 3.9-23.3 HA GLU 76 - QD1 LEU 86 far 0 100 0 - 6.6-13.9 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 7.9-18.6 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 9.9-15.8 Violated in 2 structures by 0.01 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.87 A): 1 out of 17 assignments used, quality = 0.97: * HA LEU 86 + QD2 LEU 86 OK 97 100 100 97 1.9-3.8 339=50, 337/2.1=37...(15) HA ARG 103 - QD2 LEU 122 far 4 75 5 - 4.2-9.2 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.4-7.9 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 4.6-9.8 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 4.9-24.1 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 6.3-44.4 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 6.8-15.4 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 7.4-17.2 HA ARG 103 - QD2 LEU 422 far 0 75 0 - 7.8-39.8 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 8.1-17.5 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 8.1-18.2 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 9.3-38.8 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 9.4-39.7 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 9.6-16.7 HA ARG 103 - QD2 LEU 386 far 0 99 0 - 9.8-27.3 HA PRO 98 - QD2 LEU 386 far 0 60 0 - 9.9-32.6 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 10.0-13.2 Violated in 12 structures by 0.52 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 86 far 7 90 8 - 3.8-11.9 QD1 LEU 86 - HG LEU 386 far 5 100 5 - 3.9-20.7 ?HB3 LEU 73 - HG LEU 386 far 2 90 3 - 4.3-41.1 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 15 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.3-3.9 827/2.1=84, 337=73...(16) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.1-3.9 3544/1.8=69, 4.2=65...(14) HA LEU 118 - HG2 ARG 103 poor 9 65 43 33 3.8-9.5 3541/3.0=8, ~534=7...(7) HA LEU 86 - HG LEU 386 far 0 100 0 - 5.6-49.5 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 6.3-11.2 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 6.6-68.0 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.8-10.8 HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 7.6-25.0 HA GLU 76 - HG LEU 86 far 0 100 0 - 7.8-18.2 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 7.8-14.4 HA PRO 98 - HG2 ARG 423 far 0 49 0 - 7.8-73.1 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 7.8-14.1 HA LEU 86 - HG2 ARG 403 far 0 65 0 - 7.9-57.4 HA LEU 86 - HG2 ARG 103 far 0 65 0 - 9.2-19.1 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 9.8-69.1 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 4 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 87 - HB3 LEU 387 far 5 100 5 - 4.6-46.8 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 6.9-15.5 HA GLU 41 - HB3 LEU 387 far 0 60 0 - 9.3-43.1 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-3.2 3.2=100 QD1 LEU 84 - HB3 LEU 87 far 18 100 18 - 3.9-6.7 QD1 LEU 87 - HB3 LEU 387 far 5 100 5 - 4.7-21.5 ?HB3 LEU 73 - HB3 LEU 387 far 5 95 5 - 4.2-40.5 QD1 LEU 65 - HB3 LEU 87 far 5 93 5 - 3.4-11.6 QD1 LEU 84 - HB3 LEU 387 far 3 100 3 - 4.6-19.0 ?HB3 LEU 73 - HB3 LEU 87 far 2 95 3 - 4.1-12.8 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 5.1-8.9 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 5.8-23.0 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 6.2-14.7 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 8.0-28.5 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 11 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.9 3.0=100 QB GLN 91 - HA LEU 87 poor 19 100 83 23 3.3-7.1 3218/3.9=14, ~3211=7, 4.0/416=4 HB3 LEU 87 - HA LEU 387 far 5 100 5 - 4.6-46.8 ?HB3 LEU 73 - HA LEU 87 far 2 36 5 - 3.0-10.8 HB3 MET 83 - HA LEU 87 far 2 68 3 - 5.2-10.3 QB GLN 91 - HA LEU 387 far 0 100 0 - 5.8-34.4 HB3 MET 83 - HA LEU 387 far 0 68 0 - 5.9-44.3 HB2 ARG 78 - HA LEU 387 far 0 95 0 - 7.5-41.6 HB2 ARG 78 - HA LEU 87 far 0 95 0 - 8.9-18.5 HB3 ARG 108 - HA LEU 87 far 0 83 0 - 9.2-16.6 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-4.3 4.2=100 HA LEU 87 - HG LEU 387 far 13 100 13 - 5.3-45.5 HA GLU 41 - HG LEU 87 far 0 60 0 - 6.5-15.5 HA GLU 41 - HG LEU 387 far 0 60 0 - 7.1-42.7 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-4.0 3.9=100 HA LEU 87 - QD1 LEU 387 far 13 100 13 - 3.2-22.9 HA GLU 41 - QD1 LEU 87 far 11 60 18 - 4.8-11.6 HA GLU 41 - QD1 LEU 387 far 3 60 5 - 5.1-20.2 HA ALA 95 - QD1 LEU 387 far 0 100 0 - 8.3-31.5 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 1.4-4.1 3.9=53, 348/2.1=48...(16) HA LEU 87 - QD2 LEU 387 far 5 100 5 - 4.0-21.9 HA GLU 41 - QD2 LEU 87 far 0 60 0 - 5.0-11.8 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 5.5-18.6 Violated in 11 structures by 0.25 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 18 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 QA GLY 106 - HB3 LEU 89 far 5 90 5 - 4.9-14.9 HA ALA 116 - HB3 LEU 389 far 2 97 3 - 5.6-56.1 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 5.9-11.1 HA LEU 89 - HB3 LEU 389 far 0 100 0 - 6.7-58.7 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 7.2-17.3 HA ALA 115 - HB3 LEU 389 far 0 100 0 - 7.2-52.8 QA GLY 106 - HB3 LEU 389 far 0 90 0 - 7.2-38.8 HA GLN 82 - HB3 LEU 389 far 0 89 0 - 7.5-53.5 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 8.1-15.3 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 8.8-20.2 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.7-14.2 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 15 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.0 3.2=100 QD2 LEU 93 + HB3 LEU 89 OK 57 87 80 83 3.4-6.1 3266/3.0=36, ~3270=27...(12) HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.2-3.0 2.1/1781=56 QD1 LEU 89 - HB3 LEU 389 far 5 100 5 - 3.2-32.6 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 6.3-12.9 HG LEU 73 - HB3 LEU 389 far 0 73 0 - 6.9-49.5 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 6.9-31.8 QD1 LEU 45 - HB3 LEU 89 far 0 100 0 - 9.6-16.7 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 19 assignments used, quality = 0.98: * HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.7-3.3 365=71, 3.0/3184=45...(10) HA ALA 115 - QD2 LEU 89 far 17 100 18 - 3.7-16.0 HA ALA 115 - QD2 LEU 389 far 5 100 5 - 3.5-29.9 HA ALA 116 - QD2 LEU 389 far 5 97 5 - 2.1-32.6 HA ALA 116 - QD2 LEU 89 far 5 97 5 - 4.0-14.2 QA GLY 106 - QD2 LEU 89 far 5 90 5 - 3.8-13.9 QA GLY 106 - QD2 LEU 389 far 2 90 3 - 4.2-18.0 HA LEU 89 - QD2 LEU 389 far 0 100 0 - 4.8-34.8 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 4.9-18.2 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 5.7-11.7 HA GLN 82 - QD2 LEU 389 far 0 89 0 - 6.1-30.6 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 6.7-11.7 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 7.3-30.9 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 7.8-14.0 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 8.3-28.6 HA GLN 82 - QD2 LEU 345 far 0 85 0 - 8.5-24.2 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 8.7-12.1 HA GLN 82 - QD2 LEU 45 far 0 85 0 - 8.8-19.7 HA LEU 89 - QD2 LEU 45 far 0 98 0 - 10.0-15.8 Violated in 3 structures by 0.07 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 16 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.7-3.8 856/2.1=85, 4.1=69...(10) HA ALA 115 - QD1 LEU 89 far 12 100 13 - 3.9-16.6 HA ALA 115 - QD1 LEU 389 far 5 100 5 - 4.3-28.5 HA ALA 116 - QD1 LEU 389 far 5 97 5 - 4.2-31.3 QA GLY 106 - QD1 LEU 89 far 5 90 5 - 4.8-14.3 QD PRO 38 - QD1 LEU 45 far 3 58 5 - 4.0-9.5 QA GLY 106 - QD1 LEU 389 far 2 90 3 - 5.1-16.7 HA GLN 82 - QD1 LEU 89 far 2 89 3 - 4.8-9.4 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 5.2-33.4 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 5.8-15.1 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 6.0-18.9 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 6.5-29.1 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 7.5-14.2 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 7.8-27.4 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 8.6-12.8 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 8.9-29.6 Violated in 8 structures by 0.06 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 12 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.4-3.8 4.3=100 QA GLY 106 - HG LEU 89 far 11 90 13 - 3.9-16.6 HA ALA 115 - HG LEU 89 far 7 100 8 - 4.7-19.0 HA ALA 115 - HG LEU 389 far 5 100 5 - 4.9-54.7 HA ALA 116 - HG LEU 389 far 5 97 5 - 3.1-58.1 HA ALA 116 - HG LEU 89 far 5 97 5 - 5.8-16.7 QA GLY 106 - HG LEU 389 far 2 90 3 - 5.3-40.5 HA GLN 59 - HG LEU 89 far 2 83 3 - 5.9-22.0 HA GLN 82 - HG LEU 389 far 0 89 0 - 6.2-55.6 HA GLN 82 - HG LEU 89 far 0 89 0 - 7.3-12.4 HA LEU 89 - HG LEU 389 far 0 100 0 - 7.6-60.8 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.8-16.0 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 18 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 poor 18 81 23 - 3.9-9.5 HB3 LEU 62 - HA LEU 89 far 6 85 8 - 4.9-17.6 ?HB3 LEU 73 - HA GLN 82 far 2 63 3 - 5.2-12.1 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 5.9-11.1 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.1-15.0 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 6.3-53.6 HB3 LEU 62 - HA GLN 382 far 0 64 0 - 6.5-49.1 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 6.7-53.7 HB3 LEU 89 - HA LEU 389 far 0 100 0 - 6.7-58.7 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.0-9.8 HB3 LEU 65 - HA GLN 382 far 0 69 0 - 7.5-49.1 HB3 LEU 89 - HA GLN 382 far 0 83 0 - 7.5-53.5 HB3 LEU 62 - HA GLN 82 far 0 64 0 - 7.5-20.3 HB3 LEU 86 - HA GLN 382 far 0 81 0 - 7.8-49.2 HB3 LEU 86 - HA LEU 389 far 0 100 0 - 8.2-54.4 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-2.8 3.0=100 HA2 GLY 94 + HB3 LEU 93 OK 65 100 68 96 4.5-6.0 2.9/1178=50, ~1176=35...(15) HA LEU 93 - HB3 LEU 393 far 5 100 5 - 3.8-63.5 HA2 GLY 94 - HB3 LEU 393 far 5 100 5 - 4.3-64.1 HA LEU 84 - HB3 LEU 93 far 0 97 0 - 6.6-16.9 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 9.0-14.3 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 9.9-56.5 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.5-3.9 389=100, 881/2.1=85...(17) HA LEU 84 - QG PRO 75 far 14 92 15 - 2.4-13.6 HA2 GLY 94 - HG LEU 393 far 5 100 5 - 2.8-61.2 HA2 GLY 94 - HG LEU 93 far 5 100 5 - 3.9-7.4 HA LEU 93 - HG LEU 393 far 3 100 3 - 5.3-60.5 HA LEU 84 - HG LEU 93 far 2 97 3 - 5.3-14.4 HA LEU 62 - HG LEU 393 far 0 60 0 - 7.0-53.5 HA LEU 45 - QG PRO 375 far 0 92 0 - 7.4-29.6 HA LEU 84 - QG PRO 375 far 0 92 0 - 8.0-28.0 HA LEU 62 - HG LEU 93 far 0 60 0 - 8.2-15.7 HA LEU 62 - QG PRO 75 far 0 55 0 - 9.5-17.3 Violated in 3 structures by 0.05 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 LEU 93 - HA LEU 393 far 5 100 5 - 3.8-63.5 HG LEU 62 - HA LEU 93 far 0 73 0 - 7.4-12.8 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.0-11.8 HG LEU 62 - HA LEU 393 far 0 73 0 - 8.4-57.9 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 10.0-55.4 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.7-3.8 4.0=95, 881/2.1=86...(20) HA LEU 84 - QD1 LEU 93 far 17 97 18 - 3.5-12.1 HA2 GLY 94 - QD1 LEU 93 far 10 100 10 - 2.7-6.3 HA2 GLY 94 - QD1 LEU 393 far 5 100 5 - 4.0-35.1 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.0-12.9 HA LEU 93 - QD1 LEU 393 far 0 100 0 - 6.1-34.4 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 6.6-28.8 HA LEU 84 - QD1 LEU 393 far 0 97 0 - 8.0-26.9 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.6-3.6 391=97, 389/2.1=50...(20) HA2 GLY 94 - QD2 LEU 93 far 7 100 8 - 2.3-6.3 HA LEU 93 - QD2 LEU 393 far 5 100 5 - 3.9-34.1 HA2 GLY 94 - QD2 LEU 393 far 5 100 5 - 2.6-34.7 HA LEU 84 - QD2 LEU 93 far 2 97 3 - 4.7-13.1 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 5.1-11.2 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 7.4-28.4 HA LEU 45 - QD2 LEU 393 far 0 97 0 - 9.3-28.2 Violated in 4 structures by 0.04 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-4.1 887/2.1=69, 4.1=69...(12) HA ARG 103 + QD1 LEU 118 OK 30 97 43 72 3.5-6.8 887/2.1=19, 3570/3941=16...(11) HA GLU 76 - QD1 LEU 418 far 0 100 0 - 6.5-24.3 HA LEU 86 - QD1 LEU 418 far 0 100 0 - 6.8-26.2 HA LEU 86 - QD1 LEU 118 far 0 100 0 - 8.6-15.6 HA GLU 67 - QD1 LEU 418 far 0 83 0 - 8.8-25.6 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 10.0-19.3 Violated in 9 structures by 0.10 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 2 out of 7 assignments used, quality = 0.93: * HA LEU 118 + QD2 LEU 118 OK 91 100 100 91 2.4-4.1 530=42, 3.0/3916=33...(11) HA ARG 103 + QD2 LEU 118 OK 25 97 48 53 2.9-7.4 886/2.1=9, 3.6/3917=9...(14) HA LEU 86 - QD2 LEU 418 far 0 100 0 - 6.9-27.1 HA LEU 86 - QD2 LEU 118 far 0 100 0 - 7.2-15.6 HA GLU 76 - QD2 LEU 418 far 0 100 0 - 7.8-24.5 HA GLU 67 - QD2 LEU 418 far 0 83 0 - 7.9-23.1 HA GLU 76 - QD2 LEU 118 far 0 100 0 - 9.5-23.1 Violated in 17 structures by 0.34 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.1-3.7 4.3=79, 887/2.1=74...(10) HA ARG 103 - HG LEU 118 poor 19 97 28 69 4.1-9.8 887/2.1=20, 886/2.1=18...(9) HA GLU 76 - HG LEU 418 far 0 100 0 - 9.7-49.0 HA LEU 86 - HG LEU 418 far 0 100 0 - 9.8-53.1 HA LEU 86 - HG LEU 118 far 0 100 0 - 9.9-17.8 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 6 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.7 3.2=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 5.5-9.0 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 7.5-11.7 HG3 ARG 78 - QD2 LEU 118 far 0 95 0 - 9.3-23.7 HG3 ARG 78 - QD2 LEU 418 far 0 95 0 - 9.8-19.8 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 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 123 + HB3 LEU 122 OK 50 90 60 92 3.9-5.0 2.9/1881=36, ~1884=24...(14) HA ARG 123 - HB3 LEU 422 far 0 90 0 - 8.2-72.9 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.5-3.7 563=100, 3.0/1324=79...(20) HA ARG 123 + HG LEU 122 OK 73 90 83 98 3.5-6.6 2.9/3989=56, 934/2.1=37...(12) HA ARG 123 - HG LEU 422 far 0 90 0 - 8.4-73.3 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 96 - HB3 LEU 396 far 8 100 8 - 2.3-64.3 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.2-13.2 HB3 LEU 122 - HB3 LEU 396 far 0 71 0 - 8.5-67.1 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 9.7-15.5 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 9.9-15.8 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 9 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 7 71 10 - 5.5-9.7 HA LEU 96 - HB3 LEU 396 far 5 100 5 - 3.3-66.6 HD2 PRO 58 - HB3 LEU 396 far 2 71 3 - 5.7-64.3 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 7.3-10.6 HA GLU 90 - HB3 LEU 396 far 0 60 0 - 7.9-63.1 HA ALA 42 - HB3 LEU 396 far 0 99 0 - 9.1-53.5 HA2 GLY 39 - HB3 LEU 396 far 0 100 0 - 9.4-47.9 HA GLU 85 - HB3 LEU 96 far 0 99 0 - 9.5-16.0 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 2.1-3.1 3.2=100 QD1 LEU 96 - HB3 LEU 396 far 5 100 5 - 3.0-36.0 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 3.2=100 QD2 LEU 96 - HB3 LEU 396 far 10 100 10 - 2.4-38.4 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 8 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 poor 12 85 38 37 4.5-9.6 1665/249=23, 919/3.0=8...(4) HG LEU 96 - HB3 LEU 396 far 5 100 5 - 4.1-65.2 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.3-12.7 QB ARG 66 - HB3 LEU 96 far 0 95 0 - 7.8-17.4 HB2 LEU 122 - HB3 LEU 396 far 0 68 0 - 8.1-65.8 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 8.2-34.1 HB2 ARG 124 - HB3 LEU 96 far 0 76 0 - 9.3-19.9 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.3-3.2 3.2=100 QD2 LEU 96 - HB2 LEU 396 far 8 100 8 - 3.8-37.7 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 1.9-2.4 3.2=100 QD1 LEU 96 - HB2 LEU 396 far 5 100 5 - 3.5-35.2 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 9 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 96 - HB2 LEU 396 far 5 100 5 - 3.1-65.8 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 6.2-10.7 HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 6.7-63.3 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 6.9-10.8 HA2 GLY 39 - HB2 LEU 396 far 0 100 0 - 7.9-47.1 HA GLU 90 - HB2 LEU 396 far 0 60 0 - 8.0-62.3 HA ALA 42 - HB2 LEU 396 far 0 99 0 - 8.1-52.7 HA GLU 85 - HB2 LEU 96 far 0 99 0 - 8.4-14.8 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 2.8-4.1 4.1=100 QD1 LEU 96 - HA LEU 396 far 5 100 5 - 2.7-37.2 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 2.8-4.1 4.1=100 QD1 LEU 96 - HA LEU 396 far 5 100 5 - 2.7-37.2 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 12 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.8 3.0=100 QG2 ILE 100 + HA LEU 96 OK 65 83 80 97 3.7-8.1 3465/931=59, 1609/4.1=53...(13) QD1 LEU 93 - HA LEU 96 far 9 92 10 - 4.9-8.6 QG2 ILE 100 - HA LEU 396 far 6 83 8 - 3.8-37.3 HB3 LEU 96 - HA LEU 396 far 5 100 5 - 3.3-66.6 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 6.0-36.5 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 6.5-12.1 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 7.4-14.1 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 8.4-33.9 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 8.5-15.9 QG1 VAL 88 - HA LEU 396 far 0 95 0 - 8.9-32.8 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 9.8-32.9 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-3.8 4.3=100 QB ALA 61 - HA LEU 96 poor 15 85 40 43 4.6-11.0 1602/3343=34, 909/3.0=7...(4) HG LEU 96 - HA LEU 396 far 5 100 5 - 5.1-66.7 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 8.2-67.1 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.5-14.9 QB ALA 61 - HA LEU 396 far 0 85 0 - 8.9-35.3 QB ARG 66 - HA LEU 96 far 0 95 0 - 9.6-18.1 HB2 ARG 124 - HA LEU 96 far 0 76 0 - 9.8-19.8 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 4 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 96 - HA LEU 396 far 5 100 5 - 3.1-65.8 HB3 LEU 122 - HA LEU 396 far 0 71 0 - 8.8-68.5 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.8 4.3=100 HD2 PRO 58 - HG LEU 96 far 9 71 13 - 4.9-11.7 HA LEU 96 - HG LEU 396 far 5 100 5 - 5.1-66.7 HD2 PRO 58 - HG LEU 396 far 4 71 5 - 4.2-64.3 HA GLU 90 - HG LEU 96 far 2 60 3 - 5.2-11.5 HA GLU 85 - HG LEU 96 far 0 99 0 - 8.1-15.7 HA2 GLY 39 - HG LEU 396 far 0 100 0 - 8.6-47.9 HA GLU 90 - HG LEU 396 far 0 60 0 - 9.5-63.1 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.8-4.1 4.1=100 HA LEU 96 - QD1 LEU 396 far 5 100 5 - 2.7-37.2 HD2 PRO 58 - QD1 LEU 396 far 4 71 5 - 4.8-35.2 HA GLU 90 - QD1 LEU 96 far 3 60 5 - 3.8-10.7 HD2 PRO 58 - QD1 LEU 96 far 2 71 3 - 5.7-10.9 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 6.1-13.7 HA GLU 90 - QD1 LEU 396 far 0 60 0 - 6.9-34.1 HA2 GLY 39 - QD1 LEU 396 far 0 100 0 - 8.2-21.4 HA ALA 42 - QD1 LEU 396 far 0 99 0 - 8.5-26.1 HA GLU 85 - QD1 LEU 396 far 0 99 0 - 8.5-31.8 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.9-19.4 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 12 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.4-3.6 3312=66, 3.0/1189=44...(21) HD2 PRO 58 - QD2 LEU 96 poor 14 71 20 - 3.7-9.4 HA LEU 96 - QD2 LEU 396 far 5 100 5 - 3.5-39.6 HD2 PRO 58 - QD2 LEU 396 far 4 71 5 - 3.1-37.7 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 5.3-10.5 HA GLU 90 - QD2 LEU 396 far 0 60 0 - 7.4-36.6 HA GLU 85 - QD2 LEU 96 far 0 99 0 - 7.7-14.4 HA2 GLY 39 - QD2 LEU 396 far 0 100 0 - 8.9-23.8 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.4-18.0 HA GLU 85 - QD2 LEU 396 far 0 99 0 - 9.4-34.3 HA ALA 42 - QD2 LEU 396 far 0 99 0 - 9.8-28.5 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 9.9-29.3 Violated in 7 structures by 0.04 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 5 100 5 - 4.8-38.4 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 8 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.8-4.1 563/2.1=73, 3.0/4014=68...(21) HA ARG 123 + QD1 LEU 122 OK 58 90 68 96 4.7-5.8 934/2.1=32, ~3992=24...(18) HA ARG 123 - QD1 LEU 422 far 0 90 0 - 7.0-43.9 HA LEU 122 - QD1 LEU 422 far 0 100 0 - 7.6-40.4 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 8.3-12.8 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 9.1-14.1 HB2 SER 111 - QD1 LEU 122 far 0 100 0 - 9.8-15.3 HB THR 56 - QD1 LEU 122 far 0 83 0 - 9.9-20.5 Violated in 20 structures by 0.43 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 13 assignments used, quality = 1.00: * HA LEU 122 + QD2 LEU 122 OK 99 100 100 99 1.9-3.5 563/2.1=48, 565=45...(20) HA ARG 123 + QD2 LEU 122 OK 63 90 83 84 2.2-5.4 2.9/3992=24, 2.5/4039=20...(16) HA ARG 108 - QD2 LEU 86 far 4 77 5 - 3.4-13.3 HB2 SER 111 - QD2 LEU 86 far 2 78 3 - 3.7-12.8 HA3 GLY 110 - QD2 LEU 86 far 1 38 3 - 4.2-16.2 HA ARG 123 - QD2 LEU 422 far 0 90 0 - 5.1-45.9 HA GLN 107 - QD2 LEU 86 far 0 63 0 - 5.2-14.4 HA GLN 107 - QD2 LEU 386 far 0 63 0 - 6.1-21.1 HA LEU 122 - QD2 LEU 422 far 0 100 0 - 6.8-42.4 HA ARG 108 - QD2 LEU 386 far 0 77 0 - 7.4-18.9 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 8.6-17.8 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 8.8-14.3 HA3 GLY 110 - QD2 LEU 386 far 0 38 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 5.5-14.4 HA3 GLY 94 - HA2 GLY 394 far 0 100 0 - 7.0-66.5 HA VAL 104 - HA2 GLY 394 far 0 98 0 - 7.5-58.9 HD3 PRO 112 - HA2 GLY 394 far 0 87 0 - 8.0-53.3 HA LEU 45 - HA2 GLY 394 far 0 71 0 - 9.1-57.8 HA LYS 80 - HA2 GLY 394 far 0 100 0 - 9.2-55.3 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 9.4-11.7 HD3 PRO 58 - HA2 GLY 94 far 0 65 0 - 9.7-16.2 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 9.7-18.0 HA LEU 84 - HA2 GLY 94 far 0 71 0 - 9.7-17.9 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 - 4.6-4.9 HA LEU 93 - HA3 GLY 394 far 0 100 0 - 5.1-65.2 HA2 GLY 94 - HA3 GLY 394 far 0 100 0 - 7.0-66.5 HA LEU 45 - HA3 GLY 394 far 0 99 0 - 8.7-58.9 HA LEU 84 - HA3 GLY 94 far 0 99 0 - 9.9-18.1 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 6 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 7 71 10 - 4.3-7.9 HA2 GLY 57 - HA3 GLY 357 far 5 100 5 - 2.2-64.5 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.9-7.8 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 6.8-65.3 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 8.3-61.0 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 57 - HA2 GLY 357 far 5 100 5 - 2.2-64.5 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 4.9-9.9 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.3-8.0 HA2 GLY 39 - HA3 GLY 339 far 0 100 0 - 8.5-33.2 HA LEU 68 - HA3 GLY 39 far 0 100 0 - 8.5-19.2 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 2 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 - 8.5-33.2 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 7 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 40 - HA PRO 340 far 5 100 5 - 3.4-34.5 QB GLN 105 - HA PRO 340 far 0 90 0 - 8.5-28.5 QB PRO 75 - HA PRO 40 far 0 78 0 - 8.7-20.1 HG3 PRO 98 - HA PRO 340 far 0 98 0 - 8.9-56.9 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.0-17.8 QG GLU 90 - HA PRO 40 far 0 60 0 - 9.3-17.7 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 3 out of 8 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 95 97 100 98 4.6-6.5 41/42=88, 2068/46=75...(4) HA LEU 96 + HA PRO 58 OK 24 71 85 40 5.3-13.9 3.8/979=16, 3345/2.3=11...(5) HD2 PRO 58 - HA PRO 358 far 5 100 5 - 6.6-61.0 HA ALA 63 - HA PRO 58 far 0 97 0 - 7.9-9.9 HA GLU 114 - HA PRO 58 far 0 100 0 - 8.1-25.6 HA GLU 114 - HA PRO 358 far 0 100 0 - 8.4-55.3 HA LEU 96 - HA PRO 358 far 0 71 0 - 9.1-63.4 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 14 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 26 100 33 80 4.7-13.3 3423/46=45, 3426/42=36...(5) HA GLU 113 - HA PRO 358 far 4 89 5 - 4.9-52.7 HA GLU 113 - HA PRO 58 far 4 89 5 - 5.0-25.5 HA GLU 54 - HA PRO 58 far 0 90 0 - 6.2-7.9 HA GLU 54 - HA PRO 358 far 0 90 0 - 6.4-64.0 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 6.7-16.3 HD3 PRO 58 - HA PRO 358 far 0 100 0 - 6.9-60.9 HD3 PRO 112 - HA PRO 358 far 0 98 0 - 7.6-50.3 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 8.0-23.3 HA VAL 104 - HA PRO 58 far 0 87 0 - 9.1-14.7 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 9.2-64.4 HA ARG 66 - HA PRO 58 far 0 92 0 - 9.2-12.1 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 9.8-11.9 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 22 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 - HG3 PRO 358 far 5 90 5 - 3.2-63.8 HA GLU 54 - HG2 PRO 98 far 3 56 5 - 3.3-16.3 HA GLU 54 - HG3 PRO 58 far 2 90 3 - 4.6-8.6 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 6.4-55.7 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 6.5-11.7 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 6.5-13.9 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.6-26.7 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 6.7-64.2 HD3 PRO 58 - HG3 PRO 358 far 0 100 0 - 6.8-63.8 HD3 PRO 58 - HG2 PRO 98 far 0 69 0 - 7.2-17.3 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-8.2 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 7.6-51.1 HD3 PRO 98 - HG2 PRO 398 far 0 50 0 - 8.4-78.5 QA GLY 128 - HG3 PRO 58 far 0 76 0 - 8.4-26.0 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 8.7-24.1 HA VAL 104 - HG2 PRO 398 far 0 53 0 - 8.8-66.4 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 8.8-15.3 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 8.9-18.3 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 9.7-74.7 HD2 PRO 126 - HG3 PRO 58 far 0 99 0 - 9.7-29.6 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 13 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA2 GLY 39 - HG2 PRO 398 far 2 34 5 - 3.9-54.4 HD2 PRO 58 - HG3 PRO 358 far 0 100 0 - 5.6-63.3 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 5.8-63.1 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 6.5-9.0 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.7-9.1 HD2 PRO 58 - HG2 PRO 98 far 0 69 0 - 7.2-17.0 HA TYR 52 - HG2 PRO 98 far 0 63 0 - 7.4-15.6 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 7.5-13.1 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 7.7-58.2 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 7.8-27.7 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.4-11.7 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 9.5-58.7 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 4 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG3 PRO 358 far 0 100 0 - 8.2-59.8 HA PRO 58 - HG2 PRO 98 far 0 69 0 - 8.6-16.9 HA GLU 125 - HG3 PRO 58 far 0 81 0 - 9.1-28.0 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 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 39 98 40 98 3.9-20.2 2.1/2145=49, ~2156=39...(14) HG2 PRO 97 - HD2 PRO 58 far 8 76 10 - 4.1-11.0 QG GLU 54 - HD2 PRO 358 far 5 100 5 - 4.9-50.1 HB VAL 119 - HD2 PRO 358 far 5 98 5 - 4.7-63.4 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 5.3-7.7 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 5.5-63.6 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 8.8-67.3 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 0 100 0 - 5.6-63.3 HG2 PRO 98 - HD2 PRO 58 far 0 99 0 - 7.2-17.0 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 10 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 poor 9 100 40 23 4.7-8.8 301/2714=14, 1735/2694=10 HA GLN 105 - HA PRO 75 far 0 68 0 - 6.2-27.5 HA GLN 71 - HA PRO 75 far 0 81 0 - 7.6-12.5 HB3 SER 111 - HA PRO 75 far 0 99 0 - 7.7-28.1 HB3 SER 111 - HA PRO 375 far 0 99 0 - 7.7-44.8 HA GLN 105 - HA PRO 375 far 0 68 0 - 8.9-45.2 HA PRO 112 - HA PRO 375 far 0 83 0 - 8.9-42.9 HA PRO 112 - HA PRO 75 far 0 83 0 - 9.3-25.9 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 9.8-43.6 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 out of 7 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 48 89 60 90 2.7-7.2 3.3/2693=54, 2653/4.9=54...(7) HD3 ARG 70 - HA PRO 75 far 9 93 10 - 5.4-12.3 HD2 ARG 44 - HA PRO 375 far 2 100 3 - 5.1-43.0 QD ARG 74 - HA PRO 375 far 0 89 0 - 8.0-30.0 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 8.5-42.0 HD3 ARG 70 - HA PRO 375 far 0 93 0 - 9.8-46.4 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 4 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 - 5.8-25.0 HA GLN 107 - HD3 PRO 375 far 0 78 0 - 7.9-44.6 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 8.5-42.0 Violated in 4 structures by 0.05 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 4 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 - 5.4-23.9 HA GLN 107 - HD2 PRO 375 far 0 78 0 - 6.8-45.4 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 9.8-43.6 Violated in 16 structures by 0.28 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 12 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 QB GLN 105 - HD3 PRO 75 far 0 99 0 - 6.2-24.3 HG2 PRO 109 - HD3 PRO 375 far 0 89 0 - 6.4-45.2 QB PRO 75 - HD3 PRO 375 far 0 100 0 - 6.5-26.3 HG2 PRO 109 - HD3 PRO 75 far 0 89 0 - 6.8-25.6 QB GLU 114 - HD3 PRO 75 far 0 71 0 - 7.1-26.1 HB2 PRO 112 - HD3 PRO 75 far 0 98 0 - 7.2-24.6 QB GLU 114 - HD3 PRO 375 far 0 71 0 - 7.7-32.9 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 8.1-20.2 HB2 PRO 112 - HD3 PRO 375 far 0 98 0 - 9.0-43.5 QB GLN 105 - HD3 PRO 375 far 0 99 0 - 9.5-31.1 HG3 PRO 40 - HD3 PRO 375 far 0 78 0 - 9.7-37.3 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 11 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLU 76 + HD3 PRO 75 OK 21 100 28 76 3.9-6.9 3.4/2705=31, ~310=28...(6) QB ARG 70 - HD3 PRO 75 poor 20 99 20 - 3.9-9.9 HB2 GLU 81 - HD3 PRO 75 far 7 65 10 - 4.4-12.6 QB GLN 82 - HD3 PRO 75 far 2 96 3 - 4.9-13.5 QG PRO 75 - HD3 PRO 375 far 0 100 0 - 6.5-27.7 HB2 PRO 109 - HD3 PRO 75 far 0 100 0 - 7.1-26.9 HB2 PRO 109 - HD3 PRO 375 far 0 100 0 - 7.4-47.5 HB VAL 104 - HD3 PRO 75 far 0 81 0 - 8.2-22.8 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 8.3-26.1 HG LEU 93 - HD3 PRO 75 far 0 97 0 - 9.9-22.3 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 HA ARG 70 - HA PRO 409 far 4 89 5 - 6.8-50.3 HA ARG 70 - HA PRO 109 far 0 89 0 - 8.7-26.4 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 17 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 54 92 98 61 4.9-5.7 3668/3.6=29, 3669/3.6=23...(4) HB2 LEU 86 - HA PRO 109 far 5 90 5 - 4.3-17.5 HG LEU 89 - HA PRO 109 far 4 89 5 - 5.5-22.0 QB LEU 84 - HA PRO 409 far 0 99 0 - 6.4-28.5 HG2 ARG 78 - HA PRO 109 far 0 83 0 - 6.6-31.7 QE MET 83 - HA PRO 109 far 0 71 0 - 7.0-20.3 QB LEU 84 - HA PRO 109 far 0 99 0 - 7.1-21.5 HG2 ARG 70 - HA PRO 409 far 0 100 0 - 7.1-53.4 QD LYS 80 - HA PRO 109 far 0 99 0 - 7.4-24.9 HG2 ARG 78 - HA PRO 409 far 0 83 0 - 7.6-47.8 QE MET 83 - HA PRO 409 far 0 71 0 - 7.9-21.3 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 8.0-15.9 HG LEU 89 - HA PRO 409 far 0 89 0 - 8.5-49.8 HG2 ARG 70 - HA PRO 109 far 0 100 0 - 8.7-29.1 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 7 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB ARG 66 - HA PRO 409 far 2 71 3 - 4.4-32.8 QB ARG 66 - HA PRO 109 far 0 71 0 - 7.7-23.7 HB2 LYS 80 - HA PRO 109 far 0 95 0 - 8.0-24.9 HB3 PRO 112 - HA PRO 409 far 0 78 0 - 8.9-46.9 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.3-10.6 HB3 PRO 109 - HA PRO 409 far 0 100 0 - 10.0-53.1 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): 4 out of 17 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 93 99 100 95 4.6-4.9 3837/3745=41...(13) HA LEU 62 + HA PRO 112 OK 26 71 40 92 3.4-21.6 4.0/3745=45, 4.0/3746=38...(14) HA ARG 66 + HA PRO 112 OK 21 99 28 76 4.8-21.8 2430/3743=24...(10) HA VAL 104 - HA PRO 112 poor 8 98 33 26 4.0-9.8 3938/3743=12, 567/3804=4...(7) HA LEU 62 - HA PRO 412 far 7 71 10 - 4.9-48.4 HA ARG 66 - HA PRO 412 far 0 99 0 - 5.7-44.2 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 6.8-8.1 HA GLU 81 - HA PRO 112 far 0 65 0 - 7.4-20.2 HA3 GLY 94 - HA PRO 412 far 0 87 0 - 8.4-57.1 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 8.5-23.2 HA LYS 80 - HA PRO 112 far 0 90 0 - 8.5-18.6 HD2 PRO 97 - HA PRO 112 far 0 96 0 - 8.7-18.8 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 8.9-54.3 HA2 GLY 110 - HA PRO 412 far 0 95 0 - 9.4-49.8 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 9.5-16.0 HD2 PRO 97 - HA PRO 412 far 0 96 0 - 9.9-58.7 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 5 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HA ARG 74 - HA PRO 112 far 0 100 0 - 7.4-24.4 HA GLN 64 - HA PRO 112 far 0 95 0 - 8.8-26.2 HA ALA 102 - HA PRO 112 far 0 100 0 - 9.5-14.4 HA ARG 74 - HA PRO 412 far 0 100 0 - 9.7-45.2 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 12 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 109 - HA PRO 112 far 4 78 5 - 4.7-7.4 HG LEU 118 - HA PRO 112 far 2 68 3 - 5.3-7.3 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.8-6.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.9-19.2 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 6.4-13.0 QB ALA 61 - HA PRO 412 far 0 92 0 - 6.7-26.8 HB2 LEU 93 - HA PRO 412 far 0 78 0 - 7.4-53.9 HB3 ARG 103 - HA PRO 112 far 0 99 0 - 7.4-13.3 HB3 GLU 113 - HA PRO 412 far 0 97 0 - 8.1-47.6 HB2 ARG 74 - HA PRO 412 far 0 95 0 - 8.5-45.4 HB2 ARG 74 - HA PRO 112 far 0 95 0 - 9.1-24.8 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 13 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 poor 10 100 28 35 3.8-20.8 3755/3.6=14, 3772/3.6=11...(4) HG LEU 84 - HA PRO 412 far 2 100 3 - 5.4-46.4 HG LEU 87 - HA PRO 112 far 0 95 0 - 6.0-16.9 HG2 ARG 103 - HA PRO 112 far 0 97 0 - 7.3-13.8 HB ILE 100 - HA PRO 112 far 0 99 0 - 7.7-14.7 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 8.3-17.3 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 8.3-48.6 HG LEU 87 - HA PRO 412 far 0 95 0 - 8.8-45.5 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.4-14.1 HG LEU 86 - HA PRO 412 far 0 90 0 - 9.4-46.7 HB3 ARG 74 - HA PRO 412 far 0 73 0 - 9.5-45.8 HB3 ARG 74 - HA PRO 112 far 0 73 0 - 9.9-24.8 Violated in 4 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 18 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 4 71 5 - 4.1-12.3 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 5.6-22.7 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 6.0-54.4 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 6.0-20.8 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 6.0-13.9 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.1-10.4 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 6.4-31.4 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.7-8.2 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 6.8-23.2 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 6.9-34.4 QB PRO 75 - HB3 PRO 412 far 0 98 0 - 7.0-29.6 QB PRO 75 - HB3 PRO 112 far 0 98 0 - 7.2-22.6 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 7.7-34.1 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 8.1-11.7 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 8.2-29.1 HG3 PRO 97 - HB3 PRO 112 far 0 100 0 - 8.8-18.2 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 9.3-28.7 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 15 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 70 93 75 100 4.4-6.0 3733/3.0=54, ~3734=37...(17) HA PHE 92 - HB3 PRO 112 far 17 95 18 - 3.8-18.0 HA PHE 92 - HB3 PRO 412 far 5 95 5 - 4.9-52.8 HA GLN 59 - HB3 PRO 112 far 2 73 3 - 5.2-23.7 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 6.1-14.4 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 6.4-49.4 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 6.5-18.0 HD2 PRO 75 - HB3 PRO 112 far 0 83 0 - 6.9-22.7 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.4-15.1 HA GLN 91 - HB3 PRO 412 far 0 97 0 - 8.3-52.6 QA GLY 106 - HB3 PRO 112 far 0 63 0 - 8.3-14.6 HD2 PRO 75 - HB3 PRO 412 far 0 83 0 - 8.5-43.1 HA GLN 71 - HB3 PRO 112 far 0 100 0 - 9.1-24.7 HA GLN 82 - HB3 PRO 412 far 0 65 0 - 9.2-49.2 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 16 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 3.4-4.9 3733/2.3=67, ~3734=48...(14) HA GLN 82 - HG2 PRO 112 far 5 65 8 - 4.1-18.9 HA PHE 92 - HG2 PRO 112 far 2 95 3 - 5.1-19.8 HA GLN 71 - HG2 PRO 112 far 0 100 0 - 6.9-25.7 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 7.0-25.5 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 7.0-50.7 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.2-47.2 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 7.3-15.7 HA GLN 105 - HG2 PRO 112 far 0 99 0 - 7.5-15.6 HD2 PRO 75 - HG2 PRO 112 far 0 83 0 - 7.6-23.5 HD2 PRO 75 - HG2 PRO 412 far 0 83 0 - 7.8-43.2 HA GLN 91 - HG2 PRO 412 far 0 97 0 - 9.3-50.4 HB3 SER 111 - HG2 PRO 412 far 0 93 0 - 9.9-44.8 HA GLN 71 - HG2 PRO 412 far 0 100 0 - 9.9-45.9 QA GLY 106 - HG2 PRO 112 far 0 63 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 poor 13 63 20 - 2.4-21.1 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 5.7-42.1 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 15 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=98, 3745/3748=33...(9) HB3 SER 111 + HG3 PRO 112 OK 91 93 98 100 3.1-5.1 3733/2.3=59, ~3734=42...(14) HA GLN 82 - HG3 PRO 112 far 3 65 5 - 4.5-20.3 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 5.8-48.8 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 5.9-50.9 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.1-20.9 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.2-26.7 HD2 PRO 75 - HG3 PRO 112 far 0 83 0 - 6.4-25.1 HA GLN 71 - HG3 PRO 112 far 0 100 0 - 7.3-27.3 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 7.6-16.8 HA GLN 105 - HG3 PRO 112 far 0 99 0 - 7.7-15.7 HD2 PRO 75 - HG3 PRO 412 far 0 83 0 - 8.3-44.5 HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 8.6-46.1 HA GLN 91 - HG3 PRO 412 far 0 97 0 - 8.9-50.7 QA GLY 106 - HG3 PRO 112 far 0 63 0 - 9.8-15.6 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 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 5 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 5 99 5 - 4.7-9.7 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 7.1-22.0 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 7.2-17.3 HB2 PRO 109 - HA PRO 126 far 0 98 0 - 8.4-24.5 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 3 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 95 31 4.7-6.1 ~1451=15, ~1453=9...(5) QB GLU 99 - HA PRO 126 far 0 78 0 - 7.0-16.5 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 9 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 16 90 18 - 3.2-6.5 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.8-7.0 HG3 GLU 76 - HB2 PRO 409 far 0 59 0 - 7.1-52.5 HB VAL 88 - HB2 PRO 109 far 0 93 0 - 7.8-20.8 HB2 PRO 126 - HB2 PRO 109 far 0 98 0 - 8.2-25.9 HG3 GLU 76 - HB2 PRO 109 far 0 59 0 - 8.6-33.7 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 9.1-19.6 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 9.8-24.5 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 14 90 15 - 4.0-7.6 HD3 PRO 58 - QG PRO 126 far 0 99 0 - 8.0-27.7 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 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 5.4-16.2 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 6.0-52.1 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 6.2-16.4 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.3-10.4 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 7.0-11.0 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 7.0-25.4 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 7.4-9.5 HG3 GLU 67 - HB3 PRO 38 far 0 95 0 - 7.4-21.5 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 7.6-23.3 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 7.6-47.7 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 7.7-54.6 HG3 GLU 67 - HB2 PRO 112 far 0 78 0 - 8.1-27.7 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 8.3-48.2 HG3 GLU 76 - HB2 PRO 112 far 0 71 0 - 8.4-28.0 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 8.8-52.6 HG2 PRO 97 - HB2 PRO 112 far 0 71 0 - 9.4-20.2 HG3 GLU 67 - HB2 PRO 412 far 0 78 0 - 9.5-45.0 HG3 GLU 76 - HB3 PRO 38 far 0 89 0 - 9.9-33.4 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 5 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.1-15.2 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 8.9-47.3 HA ALA 95 - HB3 PRO 338 far 0 73 0 - 9.1-49.0 HA ALA 95 - HB2 PRO 412 far 0 57 0 - 9.3-58.0 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 8 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 40 - HA PRO 398 far 5 97 5 - 3.0-51.9 HD3 PRO 98 - HA PRO 398 far 0 100 0 - 6.1-75.5 HD2 PRO 97 - HA PRO 398 far 0 89 0 - 6.3-71.7 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.3-7.1 HA GLU 54 - HA PRO 98 far 0 100 0 - 6.8-14.6 QA GLY 128 - HA PRO 98 far 0 100 0 - 9.1-23.4 HD3 PRO 58 - HA PRO 98 far 0 83 0 - 9.6-14.8 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 13 assignments used, quality = 0.67: * HG3 PRO 98 + HA PRO 98 OK 67 100 100 67 3.9-4.0 3.8=62, 3403/3434=11 HG3 PRO 40 - HA PRO 398 far 5 98 5 - 3.9-53.6 QB GLN 105 - HA PRO 98 far 0 99 0 - 5.0-9.2 HG3 PRO 98 - HA PRO 398 far 0 100 0 - 5.1-77.1 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.4-6.9 HG3 PRO 97 - HA PRO 398 far 0 100 0 - 5.8-71.5 QB GLN 105 - HA PRO 398 far 0 99 0 - 6.4-46.6 HB3 PRO 38 - HA PRO 398 far 0 78 0 - 8.0-50.6 HB2 LEU 118 - HA PRO 398 far 0 85 0 - 8.4-65.6 HG2 PRO 109 - HA PRO 398 far 0 100 0 - 8.6-60.1 QB GLU 85 - HA PRO 98 far 0 81 0 - 9.2-17.6 HB2 LEU 118 - HA PRO 98 far 0 85 0 - 9.2-12.0 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 9.6-13.8 Violated in 20 structures by 0.67 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 HB3 PRO 98 - HA PRO 398 far 5 100 5 - 3.7-75.5 HG LEU 93 - HA PRO 98 far 0 99 0 - 5.2-10.6 QB GLU 54 - HA PRO 98 far 0 60 0 - 5.5-14.1 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 5.6-16.9 QB ARG 123 - HA PRO 398 far 0 92 0 - 5.8-55.1 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 5.9-66.7 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.0-9.7 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.6-11.4 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.8-13.1 HB VAL 104 - HA PRO 398 far 0 76 0 - 8.7-63.9 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.0-54.8 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 9.3-58.5 HG LEU 93 - HA PRO 398 far 0 99 0 - 9.4-65.2 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 9.7-22.3 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 3 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 GLU 41 - HA PRO 398 far 5 99 5 - 2.2-55.1 HG2 PRO 98 - HA PRO 398 far 0 100 0 - 5.6-76.2 Violated in 8 structures by 0.05 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 11 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 97 - HD3 PRO 397 far 8 100 8 - 3.2-68.8 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 5.1-8.8 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 5.3-10.6 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.4-5.9 HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 7.1-72.6 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 7.5-68.4 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 7.7-64.2 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.4-13.0 HD2 PRO 40 - HD3 PRO 397 far 0 65 0 - 9.4-49.4 HA VAL 104 - HD3 PRO 397 far 0 81 0 - 9.5-60.5 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 5 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 8 100 8 - 3.2-68.8 QD ARG 103 - HD2 PRO 397 far 0 99 0 - 5.7-48.2 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 6.1-10.8 QD ARG 124 - HD2 PRO 97 far 0 92 0 - 8.7-16.8 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 9 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 1.9-2.6 3.8=100 HA GLU 54 - HA PRO 97 far 9 95 10 - 5.4-12.7 HD2 PRO 97 - HA PRO 397 far 8 100 8 - 6.1-72.5 HD2 PRO 40 - HA PRO 397 far 3 65 5 - 6.7-53.0 HD3 PRO 58 - HA PRO 97 far 2 100 3 - 5.8-14.4 HD3 PRO 98 - HA PRO 397 far 0 89 0 - 8.7-76.3 HA GLU 54 - HA PRO 397 far 0 95 0 - 9.4-72.2 QA GLY 128 - HA PRO 397 far 0 83 0 - 9.8-47.7 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 5 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 103 - HA PRO 397 far 12 99 13 - 5.6-50.3 HD3 PRO 97 - HA PRO 397 far 5 100 5 - 5.5-71.2 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.1-10.8 QD ARG 124 - HA PRO 397 far 0 92 0 - 9.2-54.5 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 5 100 5 - 5.8-74.5 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 14 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 84 97 100 87 5.0-6.5 3.4/1190=74, ~1191=26...(4) HG3 GLN 101 + HA PRO 97 OK 73 87 85 99 4.2-7.7 1.8/3518=98, 4094/4.9=44 HB2 GLN 101 + HA PRO 97 OK 37 78 55 87 3.6-7.9 3.0/3518=86, 3345/4.9=4 QB GLU 54 - HA PRO 97 far 11 89 13 - 5.9-11.2 QB GLU 99 - HA PRO 397 far 10 97 10 - 4.8-55.7 HG3 GLN 101 - HA PRO 397 far 9 87 10 - 4.1-70.9 HB2 GLN 101 - HA PRO 397 far 6 78 8 - 3.7-69.2 HB2 GLU 41 - HA PRO 397 far 4 89 5 - 6.6-57.4 HB3 PRO 97 - HA PRO 397 far 3 100 3 - 5.3-75.0 HB2 GLU 125 - HA PRO 397 far 0 73 0 - 7.7-69.5 QB GLU 54 - HA PRO 397 far 0 89 0 - 8.5-55.3 QG PRO 38 - HA PRO 397 far 0 97 0 - 8.9-33.3 HB3 GLU 60 - HA PRO 97 far 0 57 0 - 9.9-21.9 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 11 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 4.1-4.7 2.3/3447=100...(7) HG3 PRO 97 - HA PRO 397 far 10 100 10 - 5.2-72.3 QB GLN 105 - HA PRO 397 far 5 100 5 - 5.8-47.5 HB3 PRO 58 - HA PRO 97 far 2 71 3 - 5.6-14.7 QB GLN 105 - HA PRO 97 far 0 100 0 - 7.8-12.3 HG3 PRO 40 - HA PRO 397 far 0 97 0 - 8.2-54.7 HB3 PRO 38 - HA PRO 397 far 0 83 0 - 8.5-51.6 HB2 LEU 118 - HA PRO 97 far 0 81 0 - 9.2-14.4 HG3 PRO 98 - HA PRO 397 far 0 100 0 - 9.3-77.9 QB GLN 59 - HA PRO 97 far 0 97 0 - 9.9-17.1 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 12 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 QG GLU 54 - HA PRO 97 far 12 83 15 - 4.9-12.2 HG2 PRO 97 - HA PRO 397 far 10 100 10 - 4.2-73.0 HB VAL 119 - HA PRO 97 far 2 93 3 - 6.3-16.0 HB VAL 119 - HA PRO 397 far 2 93 3 - 6.8-69.0 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 7.0-15.4 QG GLU 125 - HA PRO 397 far 0 83 0 - 7.2-51.0 QG GLU 54 - HA PRO 397 far 0 83 0 - 8.1-55.5 HG2 PRO 58 - HA PRO 397 far 0 76 0 - 8.8-68.2 QB GLN 107 - HA PRO 397 far 0 92 0 - 8.9-42.6 HB2 PRO 38 - HA PRO 397 far 0 89 0 - 9.1-50.4 HG2 PRO 40 - HA PRO 397 far 0 89 0 - 9.2-53.4 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 3 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ASP 37 - HA ASP 337 far 5 100 5 - 3.8-23.9 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 8.3-17.7 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 5 100 5 - 3.5-23.8 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 5 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 99 100 100 99 1.8-5.0 5.4=61, 1.8/1150=59...(13) HB2 CYS 69 + HA ARG 44 OK 20 99 63 32 2.4-8.9 312/1843=13, 1813/3.0=8...(5) HG2 MET 83 - HA ARG 344 far 5 95 5 - 4.7-41.3 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.3-10.4 HG2 MET 83 - HA ARG 44 far 0 95 0 - 8.2-13.9 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 6 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 1.7-5.1 5.4=98, 1.8/1149=79...(9) QD ARG 74 - HA ARG 344 far 5 96 5 - 5.1-24.6 HD3 PRO 75 - HA ARG 344 far 2 100 3 - 5.8-41.3 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 8.1-12.9 QD ARG 74 - HA ARG 44 far 0 96 0 - 8.7-15.3 HD2 ARG 44 - HA ARG 344 far 0 100 0 - 9.5-47.1 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 poor 19 93 50 41 4.7-8.9 1821/4.0=11, 1801/5.4=10...(6) QD1 LEU 73 - HA ARG 344 far 0 93 0 - 7.2-18.2 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 poor 17 95 63 28 3.4-7.2 2524/1843=18, 3.2/2497=12 QG ARG 108 - HA ARG 44 far 0 68 0 - 6.4-19.8 HB3 LYS 80 - HA ARG 344 far 0 100 0 - 7.0-46.9 QG ARG 108 - HA ARG 344 far 0 68 0 - 7.6-24.4 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-3.9 4.0=100 QD2 LEU 65 - HA ARG 44 far 10 99 10 - 5.5-9.1 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-3.2 52=100, 1170/2.1=52...(8) HA GLN 71 - QG ARG 46 far 0 100 0 - 8.4-13.5 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.39 A): 2 out of 17 assignments used, quality = 0.98: * HA ARG 46 + QD ARG 46 OK 96 100 100 96 2.7-4.0 52/2.1=63, 53=51...(8) HA ILE 100 + QD ARG 103 OK 38 53 80 89 1.6-5.2 3548/2.5=33, 3.2/1614=18...(21) QA GLY 106 - QD ARG 103 poor 17 55 30 - 4.0-8.3 QA GLY 127 - QD ARG 103 far 9 90 10 - 3.1-14.9 HA ILE 100 - QD ARG 403 far 0 53 0 - 5.4-46.1 HA PRO 112 - QD ARG 103 far 0 97 0 - 5.4-12.6 QA GLY 121 - QD ARG 103 far 0 97 0 - 5.4-8.8 HA GLN 59 - QD ARG 403 far 0 66 0 - 6.2-41.8 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.2-9.0 HA PHE 92 - QD ARG 103 far 0 91 0 - 7.0-14.7 HA GLN 91 - QD ARG 103 far 0 92 0 - 7.8-16.5 HA GLN 71 - QD ARG 46 far 0 100 0 - 7.8-12.4 HB3 SER 111 - QD ARG 103 far 0 90 0 - 8.7-16.5 HA GLN 82 - QD ARG 403 far 0 58 0 - 9.4-39.0 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.4-16.5 HA GLN 91 - QD ARG 403 far 0 92 0 - 9.7-42.6 HA GLN 59 - QD ARG 103 far 0 66 0 - 9.7-19.1 Violated in 8 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 2.3-3.9 1185=91, 744/3.0=50...(6) QD ARG 48 - HA ARG 348 far 0 100 0 - 8.3-37.6 Violated in 5 structures by 0.02 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 16 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 LEU 86 - HA ARG 48 far 4 87 5 - 5.2-13.2 HG LEU 86 - HA ARG 348 far 4 76 5 - 3.7-49.3 HG LEU 86 - HA ARG 48 far 4 76 5 - 4.5-14.2 HG LEU 87 - HA ARG 48 far 2 68 3 - 5.6-12.1 HB2 ARG 108 - HA ARG 48 far 0 85 0 - 5.7-22.2 HG LEU 87 - HA ARG 348 far 0 68 0 - 5.9-47.9 HB2 LEU 86 - HA ARG 348 far 0 87 0 - 5.9-50.3 HB3 ARG 74 - HA ARG 348 far 0 92 0 - 6.1-41.2 HG2 ARG 78 - HA ARG 348 far 0 93 0 - 6.3-41.7 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 6.4-8.7 QE MET 83 - HA ARG 348 far 0 98 0 - 7.2-21.5 QB LEU 84 - HA ARG 348 far 0 65 0 - 8.6-33.9 QB LEU 84 - HA ARG 48 far 0 65 0 - 8.9-14.7 QE MET 83 - HA ARG 48 far 0 98 0 - 9.3-12.7 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 9 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.8-8.7 QG ARG 46 - HA ARG 48 far 0 60 0 - 5.9-8.5 HG LEU 45 - HA ARG 48 far 0 100 0 - 6.6-10.2 QB ALA 43 - HA ARG 48 far 0 98 0 - 6.6-9.5 HG2 LYS 80 - HA ARG 348 far 0 100 0 - 6.9-48.5 QG ARG 66 - HA ARG 48 far 0 65 0 - 7.8-11.9 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 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 GLU 81 - QG ARG 348 far 5 100 5 - 5.3-37.8 HD2 PRO 40 - QG ARG 48 far 0 97 0 - 7.1-15.5 HA GLU 54 - QG ARG 348 far 0 100 0 - 8.4-44.8 HA2 GLY 110 - QG ARG 48 far 0 92 0 - 9.5-20.5 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 9.5-15.3 HD3 PRO 112 - QG ARG 348 far 0 63 0 - 9.9-32.4 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 4 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 PRO 40 - QB ARG 48 far 2 97 3 - 5.3-14.0 HA GLU 81 - QB ARG 348 far 0 100 0 - 6.0-35.6 HA2 GLY 110 - QB ARG 48 far 0 92 0 - 8.4-20.1 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 2.3-3.9 1173=100, 3.0/744=53...(6) HA GLU 81 - QD ARG 348 far 5 100 5 - 4.4-37.5 HD2 PRO 40 - QD ARG 48 far 0 97 0 - 6.7-14.8 HA2 GLY 110 - QD ARG 48 far 0 92 0 - 8.3-19.4 HA ARG 48 - QD ARG 348 far 0 100 0 - 8.3-37.6 HA GLU 54 - QD ARG 348 far 0 100 0 - 9.0-44.9 HA GLU 81 - QD ARG 48 far 0 100 0 - 9.4-18.7 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 9.6-14.4 HD3 PRO 112 - QD ARG 348 far 0 63 0 - 9.9-32.2 Violated in 1 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 70 + HA ARG 70 OK 100 100 100 100 1.7-4.1 3.0/1193=58, 1.8/214=50...(15) HD3 PRO 75 + HA ARG 70 OK 21 93 25 92 3.4-8.8 8315/2996=44...(9) HD3 ARG 108 - HA ARG 70 far 2 85 3 - 5.2-24.2 HD3 ARG 108 - HA ARG 370 far 0 85 0 - 5.4-48.8 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 7.2-12.2 HD2 ARG 44 - HA ARG 370 far 0 85 0 - 9.6-41.6 Violated in 2 structures by 0.04 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 3 assignments used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.9-4.1 2.5/2581=88, 1195=84...(13) HD3 PRO 109 - HG2 ARG 370 far 0 63 0 - 6.8-50.0 HD3 PRO 109 - HG2 ARG 70 far 0 63 0 - 9.1-25.8 Violated in 6 structures by 0.05 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 17 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.9-4.1 1193=96, 2581/2.5=87...(13) QE MET 83 - HA ARG 70 poor 20 60 33 - 1.7-7.7 QB LEU 84 - HA ARG 70 poor 19 97 23 89 3.9-13.9 2.5/2996=72, 8249/2.9=43...(7) HB2 ARG 108 - HA ARG 370 far 4 85 5 - 2.8-48.4 QB LEU 84 - HA ARG 370 far 2 97 3 - 5.0-26.3 QD LYS 80 - HA ARG 70 far 0 100 0 - 5.8-13.9 QD LYS 80 - HA ARG 370 far 0 100 0 - 6.7-24.9 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 6.8-12.8 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 7.8-41.4 HG3 PRO 109 - HA ARG 70 far 0 100 0 - 8.0-23.6 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 8.5-16.3 HB2 ARG 108 - HA ARG 70 far 0 85 0 - 8.7-23.7 QE MET 83 - HA ARG 370 far 0 60 0 - 9.0-17.4 HG3 PRO 109 - HA ARG 370 far 0 100 0 - 9.3-47.0 HG LEU 89 - HA ARG 370 far 0 95 0 - 9.4-48.5 HB2 LEU 62 - HA ARG 70 far 0 99 0 - 9.6-13.6 Violated in 6 structures by 0.06 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 6 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 378 far 5 100 5 - 2.1-29.4 QG ARG 108 - HA ARG 78 far 5 100 5 - 3.9-24.2 HB2 ARG 44 - HA ARG 378 far 0 68 0 - 8.4-40.1 QB ALA 117 - HA ARG 78 far 0 99 0 - 9.7-26.0 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 6 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-4.1 3.8=100 HB3 LYS 80 - HA ARG 378 far 4 85 5 - 3.3-43.1 ?HB3 LEU 73 - HA ARG 78 far 2 66 3 - 5.3-13.3 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.7-10.1 HB2 ARG 44 - HA ARG 378 far 0 76 0 - 8.4-40.1 HB3 LEU 118 - HA ARG 78 far 0 95 0 - 10.0-29.0 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-4.2 4.6=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 8.1-56.3 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 4 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.4 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 5.3-5.6 HA ARG 123 - QB ARG 423 far 0 100 0 - 7.5-57.7 HA LEU 122 - QB ARG 423 far 0 90 0 - 9.6-54.2 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 5.4-10.7 QD ARG 123 - HG3 ARG 423 far 0 100 0 - 9.8-54.9 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 6 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 5.7-10.5 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 6.9-13.5 HB2 TRP 72 - HG LEU 386 far 0 90 0 - 7.7-38.6 QD ARG 123 - HG2 ARG 423 far 0 100 0 - 9.5-55.0 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 9.6-49.3 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 8 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.2-12.2 HB3 PRO 98 - HA ARG 423 far 0 92 0 - 6.0-76.6 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 7.4-11.2 QB ARG 123 - HA ARG 423 far 0 100 0 - 7.5-57.7 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 8.9-14.8 HB VAL 104 - HA ARG 123 far 0 99 0 - 9.4-14.8 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 10.0-71.1 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 8 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.5-3.9 4034=87, 1.8/1232=72...(14) HB3 ARG 124 - HA ARG 123 poor 17 76 23 - 3.8-6.3 HB2 LEU 122 - HA ARG 123 far 12 68 18 - 4.4-5.6 HB ILE 100 - HA ARG 123 far 0 99 0 - 5.6-13.1 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 6.0-11.7 HB ILE 100 - HA ARG 423 far 0 99 0 - 6.7-71.2 HG2 ARG 123 - HA ARG 423 far 0 100 0 - 7.7-74.8 HB2 LEU 122 - HA ARG 423 far 0 68 0 - 9.6-71.5 Violated in 7 structures by 0.09 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.5-3.6 4033=80, 1.8/1231=69...(14) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 6.9-12.1 HG3 ARG 123 - HA ARG 423 far 0 100 0 - 7.6-76.1 Violated in 4 structures by 0.04 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 4 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-4.2 1232/2.5=77, 1231/2.5=76...(14) HA LEU 122 - QD ARG 123 poor 16 90 28 63 4.7-6.8 3.6/612=42, 3484/2729=16...(4) HA ARG 123 - QD ARG 423 far 0 100 0 - 8.1-56.3 HA LEU 122 - QD ARG 423 far 0 90 0 - 9.2-52.9 Violated in 16 structures by 0.12 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 4 76 5 - 4.4-7.1 HB ILE 100 - HA ARG 124 far 0 90 0 - 9.2-16.3 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.4-4.3 574=94, 573/2.1=92...(7) Violated in 1 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.8-4.3 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.0-4.0 3.8=100 HD2 ARG 44 - HA ARG 374 far 5 96 5 - 2.1-40.8 HD2 ARG 44 - HA ARG 74 far 0 96 0 - 8.0-14.4 HD3 PRO 75 - HA ARG 374 far 0 89 0 - 8.4-45.5 QD ARG 74 - HA ARG 374 far 0 100 0 - 8.5-33.0 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 6 assignments used, quality = 0.92: * QG ARG 74 + HA ARG 74 OK 92 100 100 92 2.0-3.3 3.4=78, 2.1/2653=40...(6) ?HB3 LEU 73 - HA ARG 74 lone 3 50 68 10 3.6-5.5 997/3.0=10 QG ARG 66 - HA ARG 74 far 0 100 0 - 6.3-13.1 QB ALA 43 - HA ARG 374 far 0 76 0 - 6.4-18.2 HG LEU 45 - HA ARG 374 far 0 60 0 - 6.8-39.4 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.8-13.9 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 15 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-3.3 3.3=100 QE MET 83 - QD ARG 74 far 9 73 13 - 3.2-8.5 HG LEU 86 - QD ARG 74 far 7 99 8 - 4.0-15.1 QB ARG 48 - QD ARG 374 far 5 92 5 - 3.1-09.9 HG LEU 84 - QD ARG 374 far 2 81 3 - 4.6-28.9 HG2 ARG 78 - QD ARG 74 far 2 60 3 - 4.1-12.2 HG LEU 84 - QD ARG 74 far 0 81 0 - 5.0-15.2 HG LEU 87 - QD ARG 74 far 0 97 0 - 5.5-11.6 HB3 GLU 41 - QD ARG 374 far 0 100 0 - 5.9-21.3 HG LEU 86 - QD ARG 374 far 0 99 0 - 7.2-22.4 HG3 PRO 112 - QD ARG 74 far 0 73 0 - 7.5-24.3 HG3 PRO 112 - QD ARG 374 far 0 73 0 - 8.6-30.6 HG LEU 87 - QD ARG 374 far 0 97 0 - 9.0-27.4 QE MET 83 - QD ARG 374 far 0 73 0 - 9.5-06.4 HB3 ARG 74 - QD ARG 374 far 0 100 0 - 9.7-33.5 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 10 assignments used, quality = 0.92: * HB2 ARG 74 + QD ARG 74 OK 92 100 100 92 2.0-3.5 3.3=83, 3.0/2653=33...(4) HB3 GLU 81 - QD ARG 74 far 0 87 0 - 5.4-14.8 HB3 GLU 81 - QD ARG 374 far 0 87 0 - 7.1-25.7 HB3 GLU 113 - QD ARG 74 far 0 100 0 - 7.4-28.9 HB3 PRO 112 - QD ARG 374 far 0 95 0 - 8.0-29.1 HB3 PRO 112 - QD ARG 74 far 0 95 0 - 8.2-22.5 HB3 ARG 103 - QD ARG 374 far 0 100 0 - 9.0-29.0 QB ARG 46 - QD ARG 374 far 0 100 0 - 9.2-11.5 HB2 LEU 65 - QD ARG 74 far 0 71 0 - 9.3-15.5 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.7-16.8 Violated in 3 structures by 0.03 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 7 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 1.9-4.9 3636=91, 1.8/3635=83...(8) HD3 ARG 108 - HA GLN 107 far 9 61 15 - 3.3-8.0 HD3 ARG 70 - HA GLN 407 far 0 45 0 - 5.9-48.2 HD3 ARG 70 - HA ARG 408 far 0 85 0 - 6.1-49.5 HD3 ARG 70 - HA ARG 108 far 0 85 0 - 6.1-24.1 HA CYS 69 - HA ARG 108 far 0 60 0 - 9.3-18.6 HA CYS 69 - HA ARG 408 far 0 60 0 - 9.3-43.8 Violated in 9 structures by 0.21 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 1.9-4.4 3635=100, 1.8/1273=88...(8) HD2 ARG 108 - HA GLN 107 far 9 61 15 - 3.2-7.8 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.4-7.7 QD ARG 103 - HA GLN 107 far 0 33 0 - 6.9-10.8 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 7.5-13.6 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.2-14.3 HB2 PHE 47 - HA ARG 108 far 0 100 0 - 8.2-20.4 Violated in 2 structures by 0.02 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 2 out of 21 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 ARG 108 + HA GLN 107 OK 30 61 73 68 4.1-5.9 3647=29, 1.8/3648=26...(8) HG LEU 89 - HA ARG 108 poor 16 78 20 - 2.4-19.9 HG LEU 89 - HA GLN 107 far 4 41 10 - 2.8-16.9 QB GLN 91 - HA ARG 108 far 4 71 5 - 4.0-14.4 HB2 ARG 78 - HA GLN 107 far 1 58 3 - 3.2-25.9 HB2 ARG 78 - HA GLN 407 far 1 58 3 - 5.0-43.1 QB GLN 91 - HA ALA 61 far 0 46 0 - 5.6-15.1 HB2 ARG 78 - HA ARG 108 far 0 99 0 - 5.6-27.2 HB2 ARG 78 - HA ARG 408 far 0 99 0 - 5.8-42.2 HG LEU 89 - HA GLN 407 far 0 41 0 - 7.0-53.4 QB GLN 91 - HA GLN 107 far 0 36 0 - 7.6-17.4 HG LEU 89 - HA ARG 408 far 0 78 0 - 8.1-50.8 QB GLN 91 - HA GLN 407 far 0 36 0 - 8.2-33.1 HB3 LEU 87 - HA ARG 108 far 0 83 0 - 8.4-17.0 QB GLN 91 - HA ALA 361 far 0 46 0 - 9.2-36.1 QB GLN 91 - HA ARG 408 far 0 71 0 - 9.3-30.6 HB3 LEU 87 - HA ARG 408 far 0 83 0 - 9.8-42.3 HG LEU 89 - HA ALA 61 far 0 51 0 - 9.9-18.6 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 35 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 71 92 93 83 4.1-5.3 ~501=28, ~1247=27...(9) HB2 ARG 108 + HA GLN 107 OK 36 61 93 63 4.0-5.3 3648=26, 1.8/3647=23...(8) QB LEU 84 - HA ARG 108 poor 20 99 20 - 3.4-18.8 QD LYS 80 - HA GLN 107 poor 13 41 33 - 2.9-22.1 QE MET 83 - HA ARG 108 far 12 97 13 - 4.5-17.3 QB LEU 84 - HA ARG 408 far 5 99 5 - 3.6-28.9 QB ARG 48 - HA ARG 108 far 4 85 5 - 4.6-19.5 HG3 PRO 109 - HA GLN 107 far 4 51 8 - 3.7-7.3 QB LEU 84 - HA GLN 107 far 3 58 5 - 4.7-17.1 HG2 ARG 78 - HA ARG 108 far 2 100 3 - 5.2-29.1 QE MET 83 - HA ARG 408 far 2 97 3 - 4.8-18.3 HG2 ARG 78 - HA GLN 107 far 1 60 3 - 5.1-28.1 QB LEU 84 - HA GLN 407 far 1 58 3 - 4.7-31.3 HG2 ARG 70 - HA GLN 407 far 1 45 3 - 4.4-48.2 HB3 GLU 53 - HA ALA 61 far 1 42 3 - 5.1-7.9 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.6-6.3 QD LYS 80 - HA ARG 108 far 0 78 0 - 5.6-21.9 HB2 LEU 86 - HA ARG 108 far 0 100 0 - 6.0-14.2 HG2 ARG 70 - HA ARG 408 far 0 85 0 - 6.1-49.5 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.2-11.8 QE MET 83 - HA GLN 107 far 0 56 0 - 6.3-18.4 QB ARG 48 - HA GLN 107 far 0 45 0 - 6.7-22.9 QE MET 83 - HA GLN 407 far 0 56 0 - 6.8-18.8 HG2 ARG 78 - HA ARG 408 far 0 100 0 - 7.6-44.3 HG2 ARG 78 - HA GLN 407 far 0 60 0 - 7.6-43.1 QB ARG 48 - HA GLN 407 far 0 45 0 - 8.1-32.3 HG2 ARG 70 - HA ARG 108 far 0 85 0 - 8.1-25.0 QB ARG 48 - HA ARG 408 far 0 85 0 - 8.4-29.8 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.5-14.6 HB2 LEU 86 - HA GLN 107 far 0 61 0 - 8.9-18.6 QB LEU 84 - HA ALA 61 far 0 71 0 - 9.0-19.8 HB2 LEU 62 - HA GLN 107 far 0 55 0 - 9.8-20.0 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 22 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.3 3.4=100 QB ALA 63 + HA ALA 61 OK 26 53 68 72 4.6-5.3 934/207=22, ~178=21...(8) QG ARG 108 - HA GLN 107 poor 14 61 23 - 3.8-6.1 HG3 ARG 70 - HA ARG 408 far 3 100 3 - 4.6-50.0 HB3 ARG 78 - HA GLN 107 far 2 61 3 - 2.8-26.6 HG3 ARG 70 - HA GLN 407 far 2 61 3 - 4.6-48.7 HB3 ARG 78 - HA GLN 407 far 0 61 0 - 5.5-43.1 HB3 ARG 78 - HA ARG 108 far 0 100 0 - 5.8-28.0 HB3 ARG 78 - HA ARG 408 far 0 100 0 - 6.0-42.9 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 6.7-12.4 HB2 ARG 44 - HA ARG 108 far 0 68 0 - 6.8-20.9 QB ALA 117 - HA GLN 107 far 0 59 0 - 7.2-11.7 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.3-15.2 HG3 ARG 70 - HA ARG 108 far 0 100 0 - 8.5-25.3 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.7-10.3 HB2 ARG 44 - HA GLN 107 far 0 34 0 - 8.9-25.0 QB ALA 63 - HA GLN 407 far 0 42 0 - 9.1-23.0 HB2 ARG 44 - HA ARG 408 far 0 68 0 - 9.3-43.5 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 19 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 QB LEU 84 - QG ARG 108 far 12 99 13 - 3.4-16.9 QE MET 83 - QG ARG 108 far 10 97 10 - 3.9-15.7 HB2 LEU 86 - QG ARG 108 far 7 100 8 - 4.3-14.5 HG2 ARG 78 - QG ARG 408 far 7 100 8 - 4.1-30.4 HG2 ARG 78 - QG ARG 108 far 7 100 8 - 4.4-26.6 QE MET 83 - QG ARG 408 far 7 97 8 - 3.3-07.0 QD LYS 80 - QG ARG 108 far 6 78 8 - 4.5-19.9 QB ARG 48 - QG ARG 108 far 4 85 5 - 3.8-18.2 HG2 ARG 70 - QG ARG 408 far 4 85 5 - 4.0-34.3 HG3 PRO 109 - QG ARG 108 far 2 92 3 - 4.7-6.9 ?HB3 LEU 73 - QG ARG 108 far 2 27 8 - 4.4-19.2 QB LEU 84 - QG ARG 408 far 0 99 0 - 5.0-12.5 QB ARG 48 - QG ARG 408 far 0 85 0 - 5.9-13.2 HG2 ARG 70 - QG ARG 108 far 0 85 0 - 6.4-21.5 QD LYS 80 - QG ARG 408 far 0 78 0 - 7.1-15.6 HB2 LEU 45 - QG ARG 108 far 0 99 0 - 8.2-24.6 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 11 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 6 78 8 - 3.9-17.8 HB2 ARG 78 - QG ARG 408 far 5 99 5 - 3.6-27.9 ?HB3 LEU 73 - QG ARG 108 far 3 33 8 - 4.4-19.2 QB GLN 91 - QG ARG 108 far 2 71 3 - 4.1-14.6 HB2 ARG 78 - QG ARG 108 far 0 99 0 - 6.2-25.0 HB3 LEU 87 - QG ARG 108 far 0 83 0 - 7.3-14.7 QB GLN 91 - QG ARG 408 far 0 71 0 - 7.6-13.9 HB3 LEU 87 - QG ARG 408 far 0 83 0 - 8.9-25.5 HG LEU 89 - QG ARG 408 far 0 78 0 - 9.0-31.6 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 4 out of 21 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-5.4 5.4=88, 3.0/2439=76...(18) HA LEU 62 + HD3 ARG 66 OK 55 85 80 81 1.5-7.2 211/2439=28, 4.0/8212=25...(10) HA GLU 113 + HD3 ARG 66 OK 51 100 80 64 1.5-29.5 1292=19, 1290/1.8=17...(9) HD3 PRO 112 + HD3 ARG 66 OK 33 99 63 53 3.6-25.3 185/3.3=20, 2417/2.5=18...(7) HD3 PRO 112 - HD3 ARG 366 far 15 99 15 - 3.4-43.4 HA LYS 80 - HD2 ARG 78 poor 13 66 20 - 4.8-9.9 HA GLU 113 - HD3 ARG 366 far 10 100 10 - 5.3-49.0 HA2 GLY 110 - HD2 ARG 78 far 5 53 10 - 4.2-31.8 HA VAL 104 - HD3 ARG 66 far 5 100 5 - 6.3-20.8 HA LYS 80 - HD2 ARG 378 far 3 66 5 - 6.4-41.8 HA2 GLY 110 - HD2 ARG 378 far 3 53 5 - 5.5-47.2 HA2 GLY 110 - HD3 ARG 66 far 2 85 3 - 5.5-30.5 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 7.0-48.7 HA3 GLY 94 - HD2 ARG 378 far 0 63 0 - 7.7-49.8 HD3 PRO 112 - HD2 ARG 78 far 0 69 0 - 8.1-24.9 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 8.2-17.7 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 8.8-42.3 HD2 PRO 97 - HD3 ARG 66 far 0 87 0 - 9.3-22.2 HA VAL 104 - HD2 ARG 78 far 0 70 0 - 9.5-25.2 HA VAL 104 - HD3 ARG 366 far 0 100 0 - 9.8-49.4 HD3 PRO 58 - HD3 ARG 66 far 0 92 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 4 out of 21 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.7-5.2 5.4=93, 3.0/2441=74...(18) HA LEU 62 + HD2 ARG 66 OK 65 85 90 85 1.8-7.1 4.0/2277=28, 211/2441=27...(12) HA GLU 113 + HD2 ARG 66 OK 55 100 78 71 3.0-30.6 3837/2277=28...(10) HD3 PRO 112 + HD2 ARG 66 OK 35 99 63 57 2.1-26.2 185/3.3=20, 2417/2.5=18...(8) HD3 PRO 112 - HD2 ARG 366 far 15 99 15 - 1.8-44.0 HA LYS 80 - HD2 ARG 78 poor 13 63 20 - 4.8-9.9 HA2 GLY 110 - HD2 ARG 78 far 5 51 10 - 4.2-31.8 HA GLU 113 - HD2 ARG 366 far 5 100 5 - 6.2-49.1 HA2 GLY 110 - HD2 ARG 66 far 4 85 5 - 6.1-31.1 HA LYS 80 - HD2 ARG 378 far 3 63 5 - 6.4-41.8 HA2 GLY 110 - HD2 ARG 378 far 3 51 5 - 5.5-47.2 HA VAL 104 - HD2 ARG 66 far 2 100 3 - 6.7-21.5 HA2 GLY 110 - HD2 ARG 366 far 2 85 3 - 5.9-48.4 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 7.4-42.9 HA3 GLY 94 - HD2 ARG 378 far 0 61 0 - 7.7-49.8 HD3 PRO 112 - HD2 ARG 78 far 0 66 0 - 8.1-24.9 HD3 PRO 58 - HD2 ARG 66 far 0 92 0 - 8.8-15.2 HD2 PRO 97 - HD2 ARG 66 far 0 87 0 - 9.0-22.8 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 9.2-18.2 HA VAL 104 - HD2 ARG 78 far 0 68 0 - 9.5-25.2 HA VAL 104 - HD2 ARG 366 far 0 100 0 - 9.9-50.3 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 2 out of 8 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-5.4 5.4=80, 2439/3.0=72...(18) HD3 ARG 66 + HA GLU 113 OK 28 58 80 61 1.5-29.5 1289=20, 1.8/1290=16...(8) HB3 PHE 92 - HA ARG 66 poor 18 95 38 50 4.9-18.0 3233/2431=19...(7) HB3 PHE 47 - HA ARG 66 far 10 100 10 - 5.6-9.4 HD3 ARG 66 - HA GLU 413 far 6 58 10 - 5.3-49.0 HB3 PHE 92 - HA GLU 113 far 4 50 8 - 6.3-23.8 HB3 PHE 92 - HA GLU 413 far 0 50 0 - 7.2-49.7 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 7.9-47.5 Violated in 1 structures by 0.01 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 7 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-4.2 4.2=100 HG3 GLU 81 - HA GLU 41 far 3 68 5 - 5.1-22.5 HB2 MET 83 - HA GLU 341 far 3 68 5 - 5.4-41.8 HG3 GLU 81 - HA GLU 341 far 0 68 0 - 6.0-47.2 HB2 MET 83 - HA GLU 41 far 0 68 0 - 6.8-15.6 HB VAL 77 - HA GLU 41 far 0 100 0 - 7.3-27.8 HG2 PRO 98 - HA GLU 341 far 0 99 0 - 8.6-59.9 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): 2 out of 6 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-4.2 2203=100, 1.8/2204=72...(11) HG2 GLU 113 + HA GLN 59 OK 36 90 53 75 3.1-29.2 8211/2195=30...(6) HG2 GLU 113 - HA GLN 359 far 9 90 10 - 3.7-51.2 QB GLU 90 - HA ARG 46 far 0 39 0 - 8.3-12.5 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 8.4-13.4 QG GLN 107 - HA GLN 59 far 0 97 0 - 8.5-20.8 Violated in 7 structures by 0.08 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 99 100 100 99 2.2-3.0 3.0=99 QB ARG 70 + HA GLU 67 OK 44 57 100 78 1.8-3.8 3.3/2593=27, 989/196=24...(7) HB2 GLU 113 - HA GLU 67 far 10 84 13 - 2.9-30.0 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 6.1-45.4 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 6.2-52.6 QB GLU 54 - HA GLU 360 far 0 95 0 - 6.9-44.4 QG PRO 75 - HA GLU 67 far 0 74 0 - 7.0-12.7 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 7.3-33.1 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 7.4-20.1 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 8.1-50.0 QB GLN 82 - HA GLU 367 far 0 89 0 - 8.3-25.1 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 8.9-59.2 HB2 PRO 109 - HA GLU 367 far 0 81 0 - 9.1-51.0 QB GLU 76 - HA GLU 67 far 0 81 0 - 9.6-16.9 QB GLN 82 - HA GLU 360 far 0 99 0 - 9.8-32.5 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 5 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.8-4.1 4.2=50, 1.8/2227=44...(16) HG2 GLU 67 + HA GLU 67 OK 67 70 100 96 2.7-4.0 3.9=59, 1.8/191=51...(7) HB2 LEU 87 - HA GLU 67 far 0 54 0 - 8.3-18.4 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.3-11.4 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 9.1-58.8 Violated in 15 structures by 0.07 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): 2 out of 7 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.9-4.0 1339=100, 159/1.8=66...(18) HA ALA 63 + HG3 GLN 64 OK 39 85 50 93 4.6-6.8 3.6/908=35, ~2321=35...(12) HA TYR 52 - HG3 GLN 64 far 0 85 0 - 5.9-8.3 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 6.2-9.3 HD2 PRO 112 - HG3 GLN 64 far 0 95 0 - 8.8-28.5 HD2 PRO 112 - HG3 GLN 364 far 0 95 0 - 9.0-45.4 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.6-11.6 Violated in 7 structures by 0.10 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.4-4.2 159=100, 1339/1.8=80...(21) HA TYR 52 - HG2 GLN 64 far 4 85 5 - 4.9-8.5 HA ALA 63 - HG2 GLN 64 far 4 85 5 - 5.0-6.7 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 5.5-8.4 HD2 PRO 112 - HG2 GLN 64 far 0 95 0 - 8.6-27.6 HD2 PRO 112 - HG2 GLN 364 far 0 95 0 - 9.2-45.2 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.4-10.9 Violated in 17 structures by 0.29 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 10 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-4.0 1336=70, 1.8/159=65...(18) HG3 GLN 64 - HA TYR 52 far 0 71 0 - 5.9-8.3 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 6.0-32.0 HG2 GLU 113 - HA GLN 364 far 0 89 0 - 6.7-48.2 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.7-10.8 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 8.5-11.6 QB GLU 90 - HA TYR 52 far 0 64 0 - 8.9-11.7 HG2 GLU 113 - HA TYR 352 far 0 56 0 - 9.0-52.1 HG2 GLU 113 - HA TYR 52 far 0 56 0 - 9.1-28.0 HG2 GLN 59 - HA TYR 352 far 0 51 0 - 9.5-57.0 Violated in 9 structures by 0.14 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 12 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-2.9 3.0=84, 2335/1339=40...(17) QB GLU 67 + HA GLN 64 OK 53 85 90 69 2.3-4.9 2466=26, 2.5/2453=26...(8) QG GLU 53 + HA TYR 52 OK 38 63 98 61 3.0-3.7 2084=24, 801/3.5=23...(7) HB2 LEU 68 - HA GLN 64 far 2 78 3 - 4.2-8.1 QG GLU 53 - HA TYR 352 far 0 63 0 - 5.5-43.3 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 6.1-9.1 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 7.0-9.5 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.5-9.3 QG GLU 53 - HA GLN 64 far 0 96 0 - 7.9-10.1 QB GLN 71 - HA GLN 64 far 0 100 0 - 9.0-12.1 QG GLU 90 - HA TYR 52 far 0 71 0 - 9.4-12.9 QB GLU 67 - HA TYR 52 far 0 53 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 3 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 0 60 0 - 6.8-9.4 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLU 53 - HG2 GLN 64 far 2 96 3 - 4.5-6.6 HB2 GLU 60 - HG2 GLN 64 far 2 92 3 - 4.3-6.9 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.6-7.9 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.0-10.7 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 9.1-38.5 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 10 assignments used, quality = 0.98: * HG3 GLN 71 + HA GLN 71 OK 96 100 100 96 2.4-4.0 1.8/1355=57, 1354=50...(7) QG GLN 82 + HA GLN 82 OK 50 59 100 86 2.1-3.3 3.5=73, 1056/2.9=43...(4) QG GLN 82 - HA GLN 382 far 4 59 8 - 3.4-32.6 HG2 GLU 113 - HA GLN 82 far 1 48 3 - 4.2-22.8 QG GLN 107 - HA GLN 382 far 0 54 0 - 5.2-31.6 QB GLU 90 - HA GLN 82 far 0 40 0 - 7.1-12.0 QG GLN 107 - HA GLN 82 far 0 54 0 - 7.5-19.0 HG2 GLU 113 - HA GLN 71 far 0 90 0 - 8.2-30.8 QB GLU 90 - HA GLN 382 far 0 40 0 - 9.1-36.6 QG GLN 107 - HA GLN 371 far 0 97 0 - 10.0-34.7 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): 2 out of 19 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.4-4.0 1348=66, 1355/1.8=61...(8) HA GLN 82 + QG GLN 82 OK 61 67 100 91 2.1-3.3 3.5=81, 2.9/1056=46...(5) HB3 SER 79 - QG GLN 82 poor 19 86 65 34 1.8-8.4 326/2934=31, 346/1052=4 HB3 SER 111 - QG GLN 82 far 7 91 8 - 3.3-19.2 HA GLN 82 - QG GLN 382 far 7 67 10 - 3.4-32.6 QA GLY 106 - QG GLN 382 far 0 65 0 - 4.9-20.2 HB3 SER 79 - QG GLN 382 far 0 86 0 - 5.5-31.1 HA GLN 105 - QG GLN 382 far 0 99 0 - 5.6-33.7 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 5.7-13.4 QA GLY 106 - QG GLN 82 far 0 65 0 - 6.3-16.9 HA GLN 91 - QG GLN 382 far 0 98 0 - 6.8-37.2 HB3 SER 111 - HG3 GLN 71 far 0 92 0 - 7.3-28.0 HA GLN 105 - QG GLN 82 far 0 99 0 - 7.5-19.3 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 7.6-12.8 HA PRO 112 - QG GLN 82 far 0 100 0 - 7.9-15.9 HA PRO 112 - QG GLN 382 far 0 100 0 - 8.1-31.8 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 8.4-13.4 QA GLY 106 - HG3 GLN 371 far 0 65 0 - 9.0-28.9 HA PHE 92 - QG GLN 382 far 0 93 0 - 9.5-37.2 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 5 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.7-3.8 221=99, 2.9/271=58...(9) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.2-12.4 HB3 SER 111 - HG2 GLN 71 far 0 92 0 - 7.5-26.7 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.6-12.1 HB3 SER 111 - HG2 GLN 371 far 0 92 0 - 9.7-48.2 Violated in 12 structures by 0.07 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 6 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 3 60 5 - 3.0-6.3 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 4.8-31.3 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 5.5-48.2 HB2 PRO 38 - HG2 GLU 67 far 0 95 0 - 9.3-23.2 HG3 GLU 114 - HG2 GLU 67 far 0 90 0 - 9.8-30.6 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 13 85 15 - 3.3-6.0 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 6.0-9.2 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 7.2-26.5 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 7.9-43.9 QB GLU 114 - HG2 GLU 367 far 0 99 0 - 9.5-35.2 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.7-4.0 3.9=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.4-3.7 3.9=100 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.8-13.0 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 13 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.2-3.0 3.0=94, 1323/1.8=44...(18) HA2 GLY 57 - HB2 GLU 60 far 7 97 8 - 3.6-6.7 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.4-7.9 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 6.6-62.3 HA GLU 60 - QB GLU 67 far 0 97 0 - 6.8-10.6 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.9-8.8 HA2 GLY 57 - HB3 GLN 64 far 0 67 0 - 7.5-12.2 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.9-10.6 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 9.2-59.6 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 9.3-58.9 HA GLU 76 - QB GLU 67 far 0 85 0 - 9.5-18.2 HA GLU 53 - HB3 GLN 64 far 0 48 0 - 10.0-12.4 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 9 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.7 2907=95, 1.8/2906=61...(14) HB2 MET 83 - HA GLU 81 far 13 100 13 - 3.6-8.0 HG3 GLU 113 - HA GLU 81 far 2 100 3 - 4.4-24.3 HB VAL 77 - HA GLU 81 far 0 60 0 - 5.2-13.9 HG3 GLU 41 - HA GLU 381 far 0 68 0 - 6.2-45.5 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 6.9-53.1 HB VAL 77 - HA GLU 381 far 0 60 0 - 7.2-41.0 HG3 GLU 41 - HA GLU 81 far 0 68 0 - 8.4-23.4 HB2 MET 83 - HA GLU 381 far 0 100 0 - 8.5-47.5 Violated in 11 structures by 0.10 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 11 assignments used, quality = 0.44: HB2 PHE 92 + HA LEU 89 OK 44 56 95 82 1.9-5.6 4.0/2935=38, 473/3.0=31...(6) HD3 ARG 108 - HA GLN 82 far 4 83 5 - 3.8-25.4 HD3 ARG 108 - HA GLN 382 far 2 83 3 - 4.7-40.8 HA CYS 69 - HA GLN 71 far 0 56 0 - 5.6-6.6 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 6.5-20.5 HD3 ARG 108 - HA GLN 371 far 0 43 0 - 7.8-51.2 HD3 ARG 108 - HA GLN 71 far 0 43 0 - 7.8-25.4 HB2 PHE 92 - HA LEU 389 far 0 56 0 - 9.3-57.5 HB2 PHE 92 - HA GLN 382 far 0 76 0 - 9.3-52.7 HA CYS 69 - HA LEU 89 far 0 78 0 - 9.5-15.7 HA CYS 69 - HA GLN 82 far 0 98 0 - 9.7-14.5 Violated in 10 structures by 0.51 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 2.0-4.2 325=89, 326/1.8=83...(7) HA GLU 85 - HG3 GLU 385 far 3 100 3 - 4.9-56.3 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 8.2-21.8 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 8.6-50.0 Violated in 2 structures by 0.03 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 17 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.0-3.9 326=100, 325/1.8=71...(5) HA GLU 85 - HG2 GLU 81 far 5 65 8 - 4.1-12.8 HA GLU 85 - HG2 GLU 385 far 3 100 3 - 4.8-55.5 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 5.2-53.8 HA ALA 42 - HG2 GLU 381 far 0 56 0 - 5.5-47.2 HA2 GLY 39 - HG2 GLU 381 far 0 60 0 - 7.4-41.2 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 7.5-23.1 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 7.6-22.9 HA GLU 114 - HG2 GLU 81 far 0 56 0 - 7.8-28.6 HA ALA 42 - HG2 GLU 81 far 0 56 0 - 8.0-24.0 HA ALA 63 - HG2 GLU 381 far 0 34 0 - 8.2-48.0 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 8.7-49.3 HA2 GLY 39 - HG2 GLU 81 far 0 60 0 - 9.0-28.8 HA LEU 68 - HG2 GLU 381 far 0 64 0 - 9.0-44.1 HA GLU 114 - HG2 GLU 385 far 0 93 0 - 9.4-50.1 HA ALA 43 - HG2 GLU 381 far 0 37 0 - 9.5-44.8 HA ALA 43 - HG2 GLU 81 far 0 37 0 - 9.8-23.1 Violated in 5 structures by 0.05 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 3 65 5 - 5.9-16.5 QD ARG 74 - HG2 GLN 391 far 0 92 0 - 7.8-24.2 HD3 PRO 97 - HG2 GLN 391 far 0 68 0 - 8.8-58.8 HD2 ARG 44 - HG2 GLN 391 far 0 65 0 - 9.1-49.9 Violated in 20 structures by 3.83 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 12 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.8-3.8 3.8=100 HA PHE 92 + HG2 GLN 91 OK 65 76 100 86 2.8-6.3 3229/8296=51...(5) HA GLN 91 - HG2 GLN 391 far 3 100 3 - 6.3-54.8 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.2-19.0 HA GLN 105 - HG2 GLN 91 far 0 100 0 - 7.3-16.0 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 8.3-17.3 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 8.3-48.6 HB3 SER 111 - HG2 GLN 91 far 0 73 0 - 8.3-20.9 HA PHE 92 - HG2 GLN 391 far 0 76 0 - 8.6-54.4 QA GLY 106 - HG2 GLN 391 far 0 87 0 - 9.7-36.0 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 9.8-16.5 HA ARG 46 - HG2 GLN 391 far 0 97 0 - 9.9-47.3 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.37: HB2 HIS 51 + HG3 GLN 91 OK 37 100 58 65 5.6-13.5 ~2045=65 HB2 HIS 51 - HG3 GLN 391 far 5 100 5 - 5.9-57.7 Violated in 20 structures by 1.97 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.2 3.8=100 HA PHE 92 + HG3 GLN 91 OK 41 76 63 85 3.7-6.6 3229/3216=46...(5) HA GLN 91 - HG3 GLN 391 far 3 100 3 - 6.2-55.0 HA GLN 105 - HG3 GLN 91 far 0 100 0 - 6.7-16.1 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.4-19.2 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.6-17.8 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 8.2-49.9 HA PHE 92 - HG3 GLN 391 far 0 76 0 - 8.5-55.0 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 9.5-21.2 QA GLY 106 - HG3 GLN 391 far 0 87 0 - 9.9-36.7 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.45: HB3 HIS 51 + HA GLN 91 OK 45 90 73 69 3.4-10.7 2045/3.8=56, 2052/83=29 HB3 CYS 49 - HA GLN 91 far 0 99 0 - 7.7-15.4 HB3 HIS 51 - HA GLN 391 far 0 90 0 - 8.0-60.7 Violated in 11 structures by 1.01 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 7 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.1-3.4 416=97, 3.6/243=38...(8) HA GLU 99 - QG GLU 399 far 18 100 18 - 3.3-54.3 HA PRO 98 - QG GLU 99 far 0 97 0 - 4.9-6.4 HA PRO 98 - QG GLU 399 far 0 97 0 - 5.5-54.4 HA ALA 102 - QG GLU 399 far 0 85 0 - 6.9-50.4 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.5-8.5 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 9.4-13.0 Violated in 14 structures by 0.03 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 2 out of 26 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.1-3.3 460=97, 2.9/1215=53...(11) QA GLY 106 + QG GLN 105 OK 42 78 78 70 2.6-5.4 4.6/460=31, 461/2.1=25...(7) HA GLN 105 - HG2 GLN 101 far 3 68 5 - 4.3-9.7 HA GLN 91 - QG GLN 105 far 2 100 3 - 4.4-14.7 QA GLY 106 - HG2 GLN 401 far 2 46 5 - 4.6-42.1 HB3 SER 79 - QG GLN 105 far 2 76 3 - 4.3-28.2 HA PHE 92 - HG2 GLN 401 far 1 51 3 - 4.7-61.1 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 5.9-9.8 HA GLN 82 - QG GLN 105 far 0 81 0 - 5.9-22.0 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 6.1-11.2 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 6.1-11.0 HA GLN 91 - QG GLN 405 far 0 100 0 - 6.3-40.9 HA GLN 105 - QG GLN 405 far 0 100 0 - 6.5-37.9 HA PHE 92 - QG GLN 105 far 0 85 0 - 6.6-13.3 HA PRO 112 - QG GLN 105 far 0 99 0 - 6.7-12.9 HA GLN 91 - HG2 GLN 401 far 0 67 0 - 6.8-61.1 QA GLY 127 - QG GLN 105 far 0 99 0 - 6.9-21.1 QA GLY 121 - QG GLN 105 far 0 100 0 - 6.9-13.3 HA GLN 105 - HG2 GLN 401 far 0 68 0 - 6.9-58.0 QA GLY 106 - QG GLN 405 far 0 78 0 - 7.1-24.1 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 7.8-16.1 HD2 PRO 75 - QG GLN 105 far 0 68 0 - 8.0-24.8 HA PHE 92 - QG GLN 405 far 0 85 0 - 8.8-40.9 HA GLN 71 - QG GLN 405 far 0 100 0 - 8.9-26.6 HD2 PRO 75 - QG GLN 405 far 0 68 0 - 9.5-32.5 HB3 SER 79 - QG GLN 405 far 0 76 0 - 9.5-34.7 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): 2 out of 7 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.5 3.5=98, 3.0/1232=53...(6) HA ARG 108 + QG GLN 107 OK 26 96 38 71 3.8-6.4 3.0/1245=31, 468/2.1=25...(9) HB2 SER 111 - QG GLN 107 far 0 87 0 - 5.2-11.5 HA PRO 75 - QG GLN 407 far 0 78 0 - 7.6-29.9 HA PRO 75 - QG GLN 107 far 0 78 0 - 7.6-23.4 HA LEU 122 - QG GLN 107 far 0 89 0 - 8.7-12.6 HB2 SER 111 - QG GLN 407 far 0 87 0 - 9.5-34.3 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 2 out of 13 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-3.2 492=99, 1431/1.8=82...(19) HA LEU 62 + HG2 GLU 113 OK 39 89 50 88 3.9-27.3 4.0/8211=38, 3.6/896=35...(7) HA LEU 62 - HG2 GLU 413 far 13 89 15 - 3.9-47.2 HD3 PRO 112 - HG2 GLU 113 far 10 99 10 - 4.4-8.2 HA2 GLY 110 - HG2 GLU 113 far 6 81 8 - 2.2-11.5 HA ARG 66 - HG2 GLU 113 far 5 100 5 - 4.0-27.0 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 6.5-45.8 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 8.6-23.0 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 8.7-28.5 HA VAL 104 - HG2 GLU 113 far 0 100 0 - 8.8-14.4 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 8.9-49.5 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 9.1-54.9 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 9.4-53.6 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 12 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.8-3.7 491=98, 492/1.8=62...(14) HA LEU 62 - HG3 GLU 113 poor 20 89 23 - 3.9-28.1 HA ARG 66 - HG3 GLU 113 far 12 100 13 - 4.6-27.7 HA LEU 62 - HG3 GLU 413 far 7 89 8 - 4.4-45.8 HA2 GLY 110 - HG3 GLU 113 far 4 81 5 - 1.9-10.5 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.1-7.7 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 6.2-46.0 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 8.1-52.9 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 8.6-22.1 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 8.6-48.8 HA VAL 104 - HG3 GLU 113 far 0 100 0 - 9.2-15.2 HA VAL 104 - HG3 GLU 413 far 0 100 0 - 9.4-47.8 Violated in 17 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 31 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HA2 GLY 110 - HB3 GLU 113 far 4 81 5 - 4.0-10.7 HA2 GLY 110 - HB2 ARG 74 far 3 54 5 - 3.8-30.9 HA2 GLY 110 - HB3 GLU 81 far 2 32 5 - 3.3-29.2 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 4.8-49.3 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.1-6.6 HD3 PRO 112 - HB2 ARG 374 far 0 72 0 - 5.4-45.5 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 5.7-28.2 HA2 GLY 110 - HB3 GLU 381 far 0 32 0 - 5.7-45.5 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 5.8-28.1 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 6.0-13.0 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 6.0-50.3 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.1-7.4 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 6.4-48.4 HD3 PRO 112 - HB2 ARG 74 far 0 72 0 - 6.4-24.0 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 6.7-25.4 HA2 GLY 110 - HB2 ARG 374 far 0 54 0 - 7.2-52.6 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 7.5-13.9 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 7.9-43.2 HA VAL 104 - HB3 GLU 81 far 0 47 0 - 7.9-22.4 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 8.1-47.0 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 8.1-50.5 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 8.1-22.1 HA LEU 62 - HB3 GLU 381 far 0 37 0 - 8.4-53.6 HA VAL 104 - HB2 ARG 374 far 0 75 0 - 8.5-45.3 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 8.5-17.2 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 8.5-54.7 HA VAL 104 - HB3 GLU 113 far 0 100 0 - 8.9-14.0 HA LYS 80 - HB3 GLU 113 far 0 99 0 - 9.6-23.4 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 9.7-47.6 HA3 GLY 94 - HB3 GLU 81 far 0 43 0 - 9.9-24.1 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 6 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.4-3.9 504=100, 502/1.8=77...(9) HA GLU 114 - HG2 GLU 414 far 3 100 3 - 4.5-55.0 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 6.0-21.5 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 7.4-53.1 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 7.6-30.2 HA GLU 85 - HG2 GLU 414 far 0 93 0 - 9.3-46.4 Violated in 19 structures by 0.26 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.6-4.1 502=100, 504/1.8=76...(9) HD2 PRO 58 - QG GLU 354 far 5 99 5 - 4.9-50.1 HA LEU 96 - QG GLU 354 far 4 79 5 - 4.7-52.4 HA LEU 96 - QG GLU 54 far 2 79 3 - 4.8-11.3 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 5.3-7.7 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 5.8-55.6 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.5-8.3 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 6.5-31.4 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 7.0-22.3 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 7.0-53.4 HA TYR 52 - QG GLU 354 far 0 92 0 - 7.2-48.4 HA GLU 85 - HG3 GLU 414 far 0 93 0 - 9.6-47.0 HA GLU 114 - QG GLU 354 far 0 99 0 - 9.6-44.5 Violated in 4 structures by 0.09 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 2 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.4 3.4=100 HB2 PRO 126 + HA GLU 125 OK 98 99 100 99 4.8-5.6 3.0/4082=85, 3.0/4083=84...(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 3 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 7.0-10.0 HG LEU 118 - HA GLU 125 far 0 100 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.9-4.1 2.2/4082=100...(9) QB GLU 99 - HA GLU 125 far 0 95 0 - 7.4-14.8 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 5 68 8 - 4.0-12.4 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 8.4-13.2 HA ASP 120 - HB2 GLN 401 far 0 51 0 - 8.6-64.8 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.4 3.4=100 HA ASP 120 - QG GLU 125 far 5 68 8 - 5.3-11.6 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 9 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 65 83 80 98 4.3-7.5 3.2/2081=42, 3.0/2101=36...(15) HA2 GLY 57 - HB3 GLU 53 far 7 71 10 - 3.7-7.5 HA GLU 53 - HB3 GLU 353 far 0 100 0 - 6.4-65.6 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 6.7-62.5 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 7.9-11.3 HA THR 56 - HB3 GLU 353 far 0 83 0 - 8.7-61.2 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 9.0-58.6 HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 9.6-30.2 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 10 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 67 + QB ARG 70 OK 49 64 100 76 1.8-3.8 2593/3.3=26, 2596/2.5=22...(7) HA2 GLY 57 - HB2 GLU 53 far 4 71 5 - 3.5-8.7 HA THR 56 - HB2 GLU 53 far 2 83 3 - 4.7-6.7 HA GLU 53 - HB2 GLU 353 far 0 100 0 - 5.0-67.0 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 7.6-11.4 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 7.8-63.5 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 9.5-61.8 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 9.5-58.4 HA3 GLY 39 - QB ARG 370 far 0 62 0 - 9.7-25.2 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 53 - HA GLU 353 far 0 100 0 - 6.4-65.6 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 7.8-12.8 HB ILE 100 - HA GLU 353 far 0 73 0 - 8.8-67.1 HB ILE 100 - HA ALA 117 far 0 70 0 - 8.9-16.0 HB ILE 100 - HA GLU 53 far 0 73 0 - 9.4-13.8 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 1.9-2.1 1521=95, 2.0/1522=30...(7) QD PRO 38 - HA ASP 337 far 0 100 0 - 4.5-09.7 Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 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) QD PRO 38 - HB3 ASP 337 far 5 98 5 - 2.7-10.9 HD2 PRO 98 - HB3 ASP 337 far 0 81 0 - 8.2-49.1 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 5 100 5 - 3.5-23.8 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 HB3 ASP 37 - HB2 ASP 337 far 5 98 5 - 3.0-25.2 HB3 PHE 50 - HB2 ASP 37 far 0 90 0 - 10.0-22.8 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 4 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 ASP 37 - HB3 ASP 337 far 5 99 5 - 3.0-25.2 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 7.5-17.4 HB3 TRP 72 - HB3 ASP 337 far 0 76 0 - 9.4-33.3 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 37 - HB2 ASP 337 far 5 100 5 - 3.8-23.9 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 6 assignments used, quality = 0.75: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.3 2.0/1476=92, ~1497=71...(9) HB3 PRO 38 + HB3 ASP 37 OK 27 99 28 100 5.7-7.2 2.9/1476=81, ~1497=58...(9) QG PRO 38 - HB3 ASP 337 far 3 65 5 - 4.0-12.7 HB2 GLU 41 - HB3 ASP 37 far 2 81 3 - 2.8-12.3 HB3 PRO 38 - HB3 ASP 337 far 0 99 0 - 6.6-27.8 HG3 PRO 98 - HB3 ASP 337 far 0 60 0 - 8.4-50.4 Violated in 2 structures by 0.02 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 - 3.7-11.2 Violated in 19 structures by 4.90 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 8 assignments used, quality = 0.42: HA ALA 117 + HB3 ASP 120 OK 42 97 45 95 4.2-5.5 1492/1.8=71, 3899=53...(5) HA2 GLY 57 - HB3 ASP 120 far 0 76 0 - 5.1-26.1 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 6.0-64.8 HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 6.1-65.9 HA THR 56 - HB3 ASP 420 far 0 78 0 - 9.0-64.8 HA THR 56 - HB3 ASP 120 far 0 78 0 - 9.0-30.6 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 9.5-62.5 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 9.5-30.9 Violated in 20 structures by 1.47 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.88: HB VAL 119 + HB3 ASP 120 OK 76 81 98 97 4.0-5.3 2.1/1488=53...(7) HG2 PRO 58 + HB3 ASP 120 OK 51 96 85 62 1.9-24.4 1489/1.8=29, 1536=18...(5) HG2 PRO 58 - HB3 ASP 420 far 14 96 15 - 2.2-65.1 QG GLU 54 - HB3 ASP 420 far 5 92 5 - 1.7-50.2 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 6.4-26.9 HB2 LEU 89 - HB3 ASP 420 far 0 89 0 - 9.3-59.8 Violated in 4 structures by 0.12 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 117 - HB3 ASP 120 far 10 100 10 - 5.6-6.5 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 7.1-18.3 HB2 LEU 96 - HB3 ASP 420 far 0 68 0 - 9.0-63.0 QB ALA 117 - HB3 ASP 420 far 0 100 0 - 9.1-36.5 Violated in 20 structures by 1.86 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 119 + HB3 ASP 120 OK 95 96 100 100 2.8-4.7 1491/1.8=76, 806/1494=74...(7) QG2 VAL 119 - HB3 ASP 420 far 0 96 0 - 8.7-36.1 Violated in 1 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 9 assignments used, quality = 0.83: HB VAL 119 + HB2 ASP 120 OK 69 90 80 96 4.1-5.6 3968/1496=51...(6) HG2 PRO 58 + HB2 ASP 120 OK 44 99 78 57 2.4-24.0 1486/1.8=30, 805/1496=17...(4) HG2 PRO 58 - HB2 ASP 420 far 10 99 10 - 2.8-64.6 QG GLU 54 - HB2 ASP 420 far 5 97 5 - 2.1-49.7 HG2 PRO 97 - HB2 ASP 420 far 0 57 0 - 6.1-65.9 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 7.0-16.5 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 7.9-26.3 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 9.0-13.1 HB2 LEU 89 - HB2 ASP 420 far 0 96 0 - 9.4-58.5 Violated in 8 structures by 0.20 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 117 + HB2 ASP 120 OK 99 100 100 100 4.2-5.1 2.1/1492=88, ~1485=64...(5) HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 8.1-17.5 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 9.1-36.1 Violated in 19 structures by 0.45 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 100 2.8-5.1 1488/1.8=83, 1761/3.0=75...(7) QG2 VAL 119 - HB2 ASP 420 far 0 96 0 - 9.9-35.6 Violated in 7 structures by 0.05 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 117 + HB2 ASP 120 OK 95 97 100 98 2.6-3.8 1485/1.8=75, 3900=60...(5) HA2 GLY 57 - HB2 ASP 120 far 0 76 0 - 6.2-25.3 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 6.7-63.6 HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 7.0-65.4 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.7-30.3 HA THR 56 - HB2 ASP 420 far 0 78 0 - 9.9-64.3 Violated in 1 structures by 0.01 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + HB3 ASP 120 OK 98 100 100 98 4.0-4.2 1495/1.8=74, 597/1494=63...(6) H GLY 128 - HB3 ASP 120 far 0 60 0 - 6.5-19.4 H VAL 104 - HB3 ASP 120 far 0 100 0 - 9.1-12.5 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.6-11.6 Violated in 20 structures by 0.36 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.96: H ASP 120 + HB3 ASP 120 OK 96 99 100 97 2.7-3.0 804/1.8=73, 4.1=49...(8) H ALA 55 - HB3 ASP 420 far 0 100 0 - 6.7-65.8 H ALA 55 - HB3 ASP 120 far 0 100 0 - 9.7-30.2 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 4 assignments used, quality = 0.98: H GLY 121 + HB2 ASP 120 OK 98 100 100 98 2.7-3.0 1493/1.8=75, 597/1496=60...(6) H GLY 128 - HB2 ASP 120 far 0 60 0 - 6.7-18.2 H VAL 104 - HB2 ASP 120 far 0 100 0 - 8.7-11.5 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 98 2.2-2.4 1494/1.8=73, 804=65...(7) H ALA 55 - HB2 ASP 420 far 0 100 0 - 7.0-65.3 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 2.0-3.2 1529=81, 1475/3.0=80...(8) QD PRO 38 - HB2 ASP 337 far 5 100 5 - 3.0-11.0 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 6 assignments used, quality = 0.95: HB3 PRO 38 + HB2 ASP 37 OK 86 99 88 100 5.3-6.0 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) HB2 GLU 41 - HB2 ASP 37 far 4 81 5 - 4.5-11.7 QG PRO 38 - HB2 ASP 337 far 3 65 5 - 4.5-12.8 HB3 PRO 38 - HB2 ASP 337 far 0 99 0 - 7.0-27.7 HG3 PRO 98 - HB2 ASP 337 far 0 60 0 - 7.4-49.8 Violated in 0 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 - HA3 GLY 339 far 0 60 0 - 6.8-51.5 Violated in 20 structures by 74.90 A. Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 - HA2 GLY 339 far 3 60 5 - 5.5-52.6 Violated in 20 structures by 74.98 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 2.3-3.7 1555=96, 1.8/1556=79...(12) HD3 PRO 40 - HA2 GLY 339 far 0 100 0 - 6.9-33.0 Violated in 16 structures by 0.10 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.4-5.5 2.3/1556=97, 2.3/1501=95...(14) HB2 PRO 38 + HA2 GLY 39 OK 95 96 100 100 5.6-5.9 644/3.0=74, 1.8/1503=73...(10) HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 8.1-30.6 HG2 PRO 97 - HA2 GLY 339 far 0 100 0 - 8.4-50.7 HG2 PRO 40 - HA2 GLY 339 far 0 96 0 - 8.7-34.3 Violated in 15 structures by 0.12 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 7 assignments used, quality = 0.99: HB3 PRO 38 + HA2 GLY 39 OK 99 100 100 99 4.1-4.7 1509/1.8=51, ~644=49...(10) HB2 GLU 41 - HA2 GLY 39 poor 12 68 83 22 4.2-7.3 4.5/580=21 HG3 PRO 98 - HA2 GLY 339 far 4 73 5 - 5.2-55.3 HB2 GLN 101 - HA2 GLY 339 far 0 81 0 - 6.5-46.7 HG3 GLN 101 - HA2 GLY 339 far 0 71 0 - 8.1-48.5 HG3 PRO 97 - HA2 GLY 339 far 0 78 0 - 9.2-49.8 QB GLN 105 - HA2 GLY 339 far 0 89 0 - 9.3-27.2 Violated in 4 structures by 0.02 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.96: QB ALA 42 + HA2 GLY 39 OK 96 100 100 96 2.4-4.8 1510/1.8=72, 646/3.0=57...(6) QB ALA 102 - HA2 GLY 339 far 5 99 5 - 5.8-23.8 Violated in 10 structures by 0.17 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 2.1-2.5 3.7=84, 1.8/1506=71...(13) HD2 PRO 40 - HA3 GLY 339 far 0 81 0 - 7.1-33.6 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 1.9-2.3 1554=98, 1501/1.8=74...(11) HD3 PRO 40 - HA3 GLY 339 far 0 99 0 - 5.3-31.8 Violated in 1 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 6 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-4.6 2.9/1505=91, 2.9/1506=91...(12) HB3 TRP 72 - HA3 GLY 39 far 15 87 18 - 4.8-15.0 QB PRO 40 - HA3 GLY 339 far 5 98 5 - 5.0-18.8 HB3 TRP 72 - HA3 GLY 339 far 2 87 3 - 6.0-37.0 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 7.7-12.5 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 9.8-31.7 Violated in 1 structures by 0.01 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.3-4.4 2.3/1505=95, 2.3/1506=95...(13) HB2 PRO 38 + HA3 GLY 39 OK 95 100 95 100 5.5-6.3 644/3.0=76, ~1503=56...(10) HG2 PRO 40 - HA3 GLY 339 far 0 100 0 - 7.4-33.2 HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 7.6-29.7 HG2 PRO 97 - HA3 GLY 339 far 0 93 0 - 9.4-49.5 HB2 PRO 38 - HA3 GLY 339 far 0 100 0 - 9.6-30.1 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 8 assignments used, quality = 0.99: HB3 PRO 38 + HA3 GLY 39 OK 99 100 100 99 3.9-5.3 1503/1.8=66, ~644=46...(10) HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.1-4.5 2.3/1505=89, 2.3/1506=89...(13) HB2 GLU 41 - HA3 GLY 39 poor 14 57 25 - 4.7-7.2 HG3 PRO 98 - HA3 GLY 339 far 4 83 5 - 5.3-54.2 HG3 PRO 40 - HA3 GLY 339 far 2 60 3 - 5.8-32.1 HB2 GLN 101 - HA3 GLY 339 far 0 71 0 - 8.0-45.6 HB3 PRO 38 - HA3 GLY 339 far 0 100 0 - 8.9-31.7 HG3 GLN 101 - HA3 GLY 339 far 0 60 0 - 9.4-47.3 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 = 0.94: QB ALA 42 + HA3 GLY 39 OK 94 100 98 96 3.8-5.6 1504/1.8=83, 646/3.0=62...(4) QB ALA 102 - HA3 GLY 339 far 5 99 5 - 6.0-22.9 QB ALA 42 - HA3 GLY 339 far 0 100 0 - 9.0-12.0 Violated in 16 structures by 0.60 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 4.5-5.3 2.9/1556=96, 2.9/1501=94...(14) HB3 TRP 72 - HA2 GLY 39 far 4 87 5 - 5.7-16.0 QB PRO 40 - HA2 GLY 339 far 2 98 3 - 6.3-19.8 HB3 TRP 72 - HA2 GLY 339 far 2 87 3 - 6.3-38.2 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 6.7-11.8 Violated in 16 structures by 0.06 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 2.3-2.8 3.0=100 H GLY 39 - HA3 GLY 339 far 0 78 0 - 6.7-30.4 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 2.3-3.0 3.0=100 H GLY 39 - HA2 GLY 339 far 0 78 0 - 8.4-31.6 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 2.3-3.0 3.0=100 H GLY 39 - HA2 GLY 339 far 0 99 0 - 8.4-31.6 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 1 assignment used, quality = 0.91: QB ALA 42 + HB2 PRO 38 OK 91 99 98 94 4.2-5.8 1526/2.2=84, 646/644=45...(4) Violated in 16 structures by 0.49 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 - HB2 PRO 38 far 5 97 5 - 5.1-16.5 Violated in 20 structures by 6.49 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 1 out of 12 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 4 87 5 - 3.6-18.0 HA LEU 89 - HB2 PRO 412 far 4 87 5 - 4.4-53.5 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 4.8-24.8 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 4.8-49.3 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 5.1-7.9 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 5.7-45.6 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 6.1-23.3 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 6.4-18.9 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.1-8.6 QD PRO 38 - HB3 PRO 338 far 0 97 0 - 8.2-14.0 QA GLY 106 - HB2 PRO 112 far 0 76 0 - 8.7-15.1 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 2 assignments used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 HA PRO 38 - QD PRO 338 far 0 100 0 - 7.8-12.4 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 1.9-2.1 1475=100, 1522/2.0=32...(7) HA ASP 37 - QD PRO 338 far 0 100 0 - 4.5-09.7 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 3 assignments used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 3.8-4.0 1475/2.0=95, 4.9/3=39...(10) HA ASP 37 - QG PRO 338 far 0 100 0 - 6.1-11.4 HA ASP 37 - HG LEU 68 far 0 99 0 - 7.8-22.0 Violated in 20 structures by 0.21 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.0-11.4 HA LEU 87 - HG LEU 68 far 0 61 0 - 7.6-15.6 HA PRO 38 - HG LEU 68 far 0 99 0 - 8.5-20.1 HA PRO 38 - QG PRO 338 far 0 100 0 - 8.9-14.1 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 5 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 14 90 35 44 2.5-5.6 2485/2.1=34, 166/2.1=13 QD PRO 38 - QG PRO 338 far 0 100 0 - 5.9-00.6 QD PRO 38 - HG LEU 68 far 0 99 0 - 6.7-17.7 HA LEU 65 - QG PRO 38 far 0 92 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 2 out of 9 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 + HG LEU 68 OK 25 97 50 51 1.9-7.9 2451/2.1=13, ~2458=11...(7) HB2 GLN 64 - HG LEU 68 far 0 79 0 - 4.7-7.6 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 6.1-19.4 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.0-8.4 HG2 PRO 40 - QG PRO 338 far 0 100 0 - 8.0-17.5 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 8.1-28.7 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 8.2-19.0 HB2 PRO 38 - QG PRO 338 far 0 100 0 - 9.5-14.4 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 6 assignments used, quality = 0.76: QB ALA 42 + QG PRO 38 OK 76 100 98 78 2.7-5.1 1517/2.2=55, 646/4.7=31...(4) QB ALA 42 - HG LEU 68 far 0 99 0 - 6.8-12.4 QB ALA 102 - QG PRO 338 far 0 100 0 - 8.8-08.3 QB ALA 42 - QG PRO 338 far 0 100 0 - 9.8-98.6 Violated in 16 structures by 0.78 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 5.8-15.7 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.3-9.2 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 6.5-20.9 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 7.3-11.8 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 7.9-12.2 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.32: QB ALA 43 + HG LEU 68 OK 32 99 38 86 4.0-9.2 1633/2.1=68, ~1582=38...(6) QB ALA 43 - QG PRO 38 poor 17 100 45 38 3.5-7.8 4.7/1526=37, ~3807=2 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.4-8.9 HG LEU 45 - HG LEU 68 far 0 99 0 - 5.8-13.6 HG LEU 45 - QG PRO 38 far 0 100 0 - 6.3-11.0 QG ARG 48 - HG LEU 68 far 0 98 0 - 7.1-11.2 QB ALA 95 - HG LEU 68 far 0 99 0 - 8.2-12.8 QG ARG 66 - QG PRO 38 far 0 81 0 - 9.6-20.2 QB ALA 43 - QG PRO 338 far 0 100 0 - 9.7-98.0 Violated in 20 structures by 2.35 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 2.0-3.2 1497=100, 3.0/1475=87...(8) HB2 ASP 37 - QD PRO 338 far 5 100 5 - 3.0-11.0 HB3 TRP 72 - QD PRO 38 far 0 71 0 - 6.2-15.6 HB3 TRP 72 - QD PRO 338 far 0 71 0 - 9.3-18.9 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) HB3 ASP 37 - QD PRO 338 far 5 93 5 - 2.7-10.9 HD3 ARG 44 - QD PRO 38 far 0 89 0 - 9.2-14.6 HB2 CYS 69 - QD PRO 38 far 0 73 0 - 9.9-19.1 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 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 7.3-21.3 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 7.9-8.5 HB2 PRO 38 - QD PRO 338 far 0 100 0 - 8.2-12.6 HG2 PRO 40 - QD PRO 338 far 0 100 0 - 8.7-15.6 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 9.3-28.4 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 4 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 - 5.4-10.7 QG PRO 38 - QD PRO 338 far 0 100 0 - 5.9-00.6 HG LEU 68 - QD PRO 38 far 0 99 0 - 6.7-17.7 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.8 3.0=100 H GLY 39 - HA3 GLY 339 far 0 99 0 - 6.7-30.4 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 3 assignments used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-2.8 5.0=86, 644/2.9=74...(11) H GLY 39 - QD PRO 338 far 5 100 5 - 5.7-12.9 H CYS 69 - QD PRO 38 far 0 99 0 - 8.8-19.3 Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 12 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 PRO 40 - QB PRO 340 far 5 100 5 - 1.9-19.9 QB GLN 71 - QB PRO 340 far 5 60 8 - 3.8-12.5 QB GLN 71 - QB PRO 40 lone 3 60 40 13 3.1-9.5 1628/1629=12 QB PRO 75 - QB PRO 40 far 0 76 0 - 6.5-17.1 QB GLN 105 - QB PRO 340 far 0 89 0 - 6.9-14.7 QG GLU 90 - QB PRO 40 far 0 63 0 - 7.6-16.9 HG3 PRO 98 - QB PRO 340 far 0 97 0 - 7.7-40.1 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.0-15.9 QB GLU 85 - QB PRO 40 far 0 97 0 - 9.4-19.0 QB PRO 75 - QB PRO 340 far 0 76 0 - 9.4-09.5 QG GLU 90 - QB PRO 340 far 0 63 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 8 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 37 81 83 56 1.9-24.4 1.8/1489=21, 1486=20...(5) HB3 ASP 120 - HG2 PRO 358 far 12 81 15 - 2.2-65.1 HB3 TRP 72 - HG2 PRO 40 poor 10 73 30 46 4.0-12.2 3.9/221=31, ~230=9...(4) HB3 TRP 72 - HG2 PRO 340 far 7 73 10 - 2.0-37.9 QB PRO 40 - HG2 PRO 340 far 5 100 5 - 3.3-19.9 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.2-11.8 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.9-12.3 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 7 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 poor 17 73 23 - 3.6-11.7 HB3 TRP 72 - HG3 PRO 340 far 7 73 10 - 3.2-36.3 QB PRO 40 - HG3 PRO 340 far 5 100 5 - 1.9-19.9 QB PRO 40 - HG3 PRO 398 far 0 67 0 - 7.7-40.1 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 7.7-10.6 HA ARG 44 - HG3 PRO 340 far 0 99 0 - 9.7-40.3 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 14 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLU 54 - HG3 PRO 98 far 3 65 5 - 2.5-15.5 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 4.6-25.7 HG2 PRO 40 - HG3 PRO 340 far 0 100 0 - 4.7-33.5 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 5.7-7.6 HG2 PRO 40 - HG3 PRO 398 far 0 67 0 - 6.7-56.1 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 7.1-76.1 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 8.2-10.3 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 8.8-45.1 HB VAL 119 - HG3 PRO 98 far 0 68 0 - 8.9-16.5 HG2 PRO 97 - HG3 PRO 340 far 0 95 0 - 9.2-52.8 HG2 PRO 58 - HG3 PRO 98 far 0 63 0 - 9.3-18.0 HB2 PRO 38 - HG3 PRO 340 far 0 100 0 - 9.8-31.7 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 10.0-72.1 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 3 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 0 99 0 - 5.4-33.1 HD3 PRO 126 - HG2 PRO 58 far 0 64 0 - 8.1-27.1 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 12 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 54 - HG2 PRO 358 far 4 83 5 - 3.2-65.4 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 4.9-8.1 HD2 PRO 40 - HG2 PRO 340 far 0 100 0 - 6.8-34.8 HA GLU 81 - HG2 PRO 340 far 0 89 0 - 7.8-42.0 HD3 PRO 98 - HG2 PRO 58 far 0 90 0 - 7.8-16.9 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 8.3-24.6 HD3 PRO 98 - HG2 PRO 340 far 0 92 0 - 8.3-54.6 HA GLU 81 - HG2 PRO 40 far 0 89 0 - 9.0-25.6 HA ARG 48 - HG2 PRO 40 far 0 90 0 - 9.0-18.2 HD2 PRO 126 - HG2 PRO 58 far 0 61 0 - 9.4-27.9 QA GLY 128 - HG2 PRO 358 far 0 94 0 - 9.7-45.6 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 2.3-3.0 2.3=100 HD3 PRO 40 - HG3 PRO 340 far 5 100 5 - 3.9-32.3 HD3 PRO 40 - HG3 PRO 398 far 0 67 0 - 5.9-54.7 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 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 4.7-16.2 HD2 PRO 40 - HG3 PRO 398 far 0 66 0 - 4.9-55.8 HD2 PRO 40 - HG3 PRO 340 far 0 100 0 - 5.3-33.5 HA GLU 81 - HG3 PRO 40 far 0 89 0 - 7.6-24.3 HD3 PRO 98 - HG3 PRO 340 far 0 92 0 - 7.7-56.0 HD3 PRO 98 - HG3 PRO 398 far 0 57 0 - 8.1-79.3 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 8.6-22.9 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 8.6-51.0 HA ARG 48 - HG3 PRO 40 far 0 90 0 - 9.0-17.2 HA GLU 81 - HG3 PRO 340 far 0 89 0 - 9.5-43.4 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 5 99 5 - 3.4-34.5 HA PRO 40 - HG3 PRO 398 far 0 64 0 - 8.9-56.9 Violated in 20 structures by 0.14 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=99, 1546/1.8=76...(6) HA PRO 40 - HG2 PRO 340 far 2 100 3 - 5.2-34.5 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 9.6-60.0 Violated in 20 structures by 0.15 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 0 100 0 - 5.5-33.5 HD3 PRO 98 - HD3 PRO 340 far 0 92 0 - 7.3-53.2 HA ARG 48 - HD3 PRO 40 far 0 90 0 - 8.8-18.1 HA GLU 81 - HD3 PRO 40 far 0 89 0 - 9.3-26.6 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 0 100 0 - 5.5-33.5 HD3 PRO 40 - HD3 PRO 398 far 0 97 0 - 7.3-53.2 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 5 assignments used, quality = 0.36: HB2 ASP 37 + HD3 PRO 40 OK 36 76 95 50 4.2-6.8 642/641=50 HB3 TRP 72 - HD3 PRO 40 poor 11 99 40 27 3.8-13.1 ~230=13, ~227=8...(5) HB3 TRP 72 - HD3 PRO 340 far 10 99 10 - 4.7-36.7 HB2 ASP 37 - HD3 PRO 340 far 2 76 3 - 6.0-28.2 HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 7.8-29.7 Violated in 19 structures by 0.83 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 5 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 0 100 0 - 5.4-33.1 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 5.6-27.6 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 6.5-8.4 HB2 PRO 38 - HD3 PRO 340 far 0 100 0 - 8.9-30.0 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 7 assignments used, quality = 0.00: HB3 TRP 72 - HD2 PRO 40 far 12 99 13 - 5.0-13.7 HB3 TRP 72 - HD2 PRO 340 far 10 99 10 - 4.2-38.4 HB2 ASP 37 - HD2 PRO 40 far 8 76 10 - 5.5-7.1 QB TYR 52 - HD3 PRO 98 far 4 87 5 - 4.7-10.2 HB2 ASP 37 - HD2 PRO 340 far 0 76 0 - 7.5-29.9 HD3 ARG 78 - HD2 PRO 40 far 0 100 0 - 7.7-30.0 HB2 ASP 37 - HD3 PRO 398 far 0 71 0 - 8.2-48.3 Violated in 20 structures by 1.25 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 3 out of 21 assignments used, quality = 0.97: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.7 2.3=100 HG2 PRO 97 + HD3 PRO 98 OK 33 97 48 72 4.2-5.8 3.8/3447=36, 2.3/3398=17...(9) QG GLU 125 + HD2 PRO 126 OK 31 48 88 73 1.9-4.8 4.5=37, 3.4/4083=26...(7) QG GLU 54 - HD3 PRO 98 far 4 85 5 - 3.2-13.9 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 5.6-74.5 HG2 PRO 40 - HD2 PRO 340 far 0 95 0 - 6.8-34.8 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 7.1-28.3 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 7.3-16.1 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 7.7-70.5 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.8-8.6 HG2 PRO 58 - HD3 PRO 98 far 0 80 0 - 7.8-16.9 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 8.2-52.3 HG2 PRO 40 - HD3 PRO 398 far 0 90 0 - 8.3-54.6 HG2 PRO 97 - HD2 PRO 340 far 0 100 0 - 8.5-51.1 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 8.9-16.1 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 9.1-43.9 QG GLU 54 - HD2 PRO 426 far 0 63 0 - 9.1-53.0 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 9.3-17.5 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 9.3-56.8 HG2 PRO 58 - HD2 PRO 126 far 0 58 0 - 9.4-27.9 HB2 PRO 38 - HD3 PRO 398 far 0 90 0 - 9.7-51.7 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 3 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-2.3 1506=99, 1.8/1501=75...(11) HA3 GLY 39 - HD3 PRO 340 far 0 100 0 - 5.3-31.8 HA GLU 76 - HD3 PRO 40 far 0 81 0 - 8.2-27.3 Violated in 1 structures by 0.00 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 2.3-3.7 1501=100, 1556/1.8=80...(12) HA ALA 43 - HD3 PRO 40 far 0 85 0 - 6.6-9.6 HA2 GLY 39 - HD3 PRO 340 far 0 100 0 - 6.9-33.0 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.4-8.6 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 8.5-18.3 HA ALA 43 - HD3 PRO 340 far 0 85 0 - 8.8-33.6 Violated in 16 structures by 0.06 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 11 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 100 2.2-3.3 3.7=65, 1.8/1557=63...(13) HA ALA 43 - HD2 PRO 40 far 0 85 0 - 5.3-9.5 HA2 GLY 39 - HD3 PRO 398 far 0 97 0 - 5.4-53.8 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 5.7-6.8 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 6.2-14.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.5-8.3 HA2 GLY 39 - HD2 PRO 340 far 0 100 0 - 8.6-34.7 HA ALA 43 - HD2 PRO 340 far 0 85 0 - 9.4-34.8 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 9.4-18.4 HA LEU 68 - HD2 PRO 340 far 0 100 0 - 9.7-39.1 HA GLU 90 - HD3 PRO 98 far 0 55 0 - 9.8-15.2 Violated in 1 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.1-2.5 3.7=81, 1.8/1556=79...(13) HA GLU 53 - HD3 PRO 98 far 4 87 5 - 1.9-14.8 HA3 GLY 39 - HD3 PRO 398 far 0 95 0 - 6.1-52.7 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 6.1-14.8 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 6.6-17.2 HA3 GLY 39 - HD2 PRO 340 far 0 99 0 - 7.1-33.6 HA2 GLY 57 - HD3 PRO 98 far 0 93 0 - 7.3-15.5 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 9.0-27.9 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.89: H GLU 41 + HD3 PRO 40 OK 89 92 100 97 2.6-3.9 1562/2.3=74, 1560/1.8=71...(4) H LEU 73 - HD3 PRO 40 far 7 93 8 - 6.0-16.7 H GLU 41 - HD3 PRO 340 far 0 92 0 - 6.8-33.3 H LEU 73 - HD3 PRO 340 far 0 93 0 - 7.1-38.4 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 2 assignments used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.7-4.3 641=98, 3.0/1501=85...(13) H GLY 39 - HD3 PRO 340 far 5 99 5 - 5.6-30.2 Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 13 assignments used, quality = 0.90: H GLU 41 + HD2 PRO 40 OK 90 92 100 98 2.6-3.8 1558/1.8=79, 1562/2.3=74...(4) H ARG 124 - HD2 PRO 126 poor 10 48 43 47 2.4-7.5 590/4.8=36, 1337/4.8=16 H LEU 73 - HD2 PRO 340 far 5 93 5 - 5.7-40.1 H GLY 121 - HD2 PRO 126 far 3 68 5 - 5.9-13.4 H ARG 124 - HD3 PRO 398 far 2 68 3 - 6.2-74.1 H GLU 41 - HD3 PRO 398 far 0 87 0 - 7.1-56.6 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.2-17.4 H GLU 41 - HD2 PRO 340 far 0 92 0 - 8.4-34.5 H GLY 121 - HD3 PRO 398 far 0 91 0 - 8.9-69.7 H ARG 70 - HD2 PRO 340 far 0 90 0 - 9.0-39.6 H ARG 124 - HD3 PRO 98 far 0 68 0 - 9.1-15.3 H VAL 104 - HD3 PRO 398 far 0 91 0 - 9.4-68.3 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.5-11.3 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 5 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.5-4.9 641/1.8=93, 4.8=92...(13) H GLY 39 - HD2 PRO 340 far 0 99 0 - 7.3-32.0 H GLY 39 - HD3 PRO 398 far 0 95 0 - 7.5-51.7 H GLN 105 - HD3 PRO 398 far 0 94 0 - 9.1-67.2 H GLN 105 - HD2 PRO 340 far 0 98 0 - 9.9-43.4 Violated in 3 structures by 0.01 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 10 assignments used, quality = 0.97: H GLU 41 + HG3 PRO 40 OK 97 98 100 99 1.9-4.2 3.6/1546=71, 1558/2.3=70...(5) H LEU 73 - HG3 PRO 40 far 8 83 10 - 5.2-15.4 H LEU 73 - HG3 PRO 340 far 4 83 5 - 5.8-38.0 H GLU 41 - HG3 PRO 340 far 2 98 3 - 6.1-35.9 H GLU 41 - HG3 PRO 398 far 0 64 0 - 6.8-58.1 H VAL 104 - HG3 PRO 398 far 0 66 0 - 7.8-69.8 H ARG 70 - HG3 PRO 340 far 0 97 0 - 8.4-37.4 H VAL 104 - HG3 PRO 340 far 0 99 0 - 9.3-46.1 H ARG 70 - HG3 PRO 40 far 0 97 0 - 9.4-17.2 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.6-12.0 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 6 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 0 58 0 - 6.0-7.4 H GLN 101 - HG3 PRO 398 far 0 58 0 - 7.0-73.7 H GLY 127 - HG3 PRO 98 far 0 47 0 - 7.2-23.7 H GLN 101 - HG3 PRO 340 far 0 93 0 - 7.4-50.2 H SER 79 - HG3 PRO 40 far 0 57 0 - 8.7-23.4 H GLY 127 - HG3 PRO 398 far 0 47 0 - 9.8-73.6 Violated in 20 structures by 2.24 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 13 assignments used, quality = 0.99: H GLU 41 + HG2 PRO 40 OK 98 100 100 98 2.2-4.2 1562/1.8=73, 3.6/1547=66...(5) H GLY 121 + HG2 PRO 58 OK 41 99 55 75 4.9-22.1 1317=28, 597/805=25...(7) H LEU 73 - HG2 PRO 340 far 7 68 10 - 4.4-39.6 H LEU 73 - HG2 PRO 40 far 7 68 10 - 5.0-15.5 H GLY 121 - HG2 PRO 358 far 5 99 5 - 5.4-64.9 H GLU 41 - HG2 PRO 340 far 0 100 0 - 7.8-34.4 H ALA 115 - HG2 PRO 58 far 0 83 0 - 7.9-23.6 H ARG 70 - HG2 PRO 340 far 0 100 0 - 7.9-39.0 H VAL 104 - HG2 PRO 58 far 0 99 0 - 8.0-15.9 H ALA 115 - HG2 PRO 358 far 0 83 0 - 8.5-56.3 H GLY 128 - HG2 PRO 58 far 0 66 0 - 9.1-26.1 H VAL 104 - HG2 PRO 358 far 0 99 0 - 9.8-60.4 H ARG 70 - HG2 PRO 40 far 0 100 0 - 10.0-18.2 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 = 0.77: HD1 TRP 72 + QB PRO 40 OK 77 99 78 100 1.9-10.7 221/2.2=94, 51/2.2=91...(11) HD1 TRP 72 - QB PRO 340 far 10 99 10 - 4.1-21.6 H LEU 86 - QB PRO 40 far 0 99 0 - 7.7-20.1 HZ PHE 47 - QB PRO 40 far 0 100 0 - 8.3-16.3 Violated in 5 structures by 1.25 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 2.8-3.5 4.0=100 H GLU 41 - QB PRO 340 far 5 100 5 - 5.5-20.7 H ARG 70 - QB PRO 40 far 0 100 0 - 7.1-14.4 H ARG 70 - QB PRO 340 far 0 100 0 - 8.7-24.1 H VAL 104 - QB PRO 340 far 0 99 0 - 9.9-30.0 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 83 - HG3 GLU 341 far 4 78 5 - 5.0-15.5 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 6.3-19.7 HB3 ARG 74 - HG3 GLU 341 far 0 100 0 - 6.4-37.0 QE MET 83 - HG3 GLU 41 far 0 78 0 - 6.6-15.8 HB ILE 100 - HG3 GLU 341 far 0 85 0 - 6.9-51.8 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 7.9-12.7 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 9.1-18.4 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-4.2 4.2=100 HB2 SER 79 - HG3 GLU 341 far 0 81 0 - 7.6-40.3 HA LEU 87 - HG3 GLU 41 far 0 60 0 - 8.6-18.2 HB2 SER 79 - HG3 GLU 41 far 0 81 0 - 9.4-25.8 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 5 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.1-4.0 4.2=100 HB2 SER 79 - HG2 GLU 341 far 0 81 0 - 7.9-40.1 HB2 SER 79 - HG2 GLU 41 far 0 81 0 - 8.1-25.7 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 9.8-18.0 HA SER 79 - HG2 GLU 41 far 0 81 0 - 9.9-27.0 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 4 assignments used, quality = 0.99: H ARG 46 + HA ALA 43 OK 98 100 100 98 2.9-4.3 664/1584=64, 127/3.6=47...(9) H ARG 46 + HA ALA 42 OK 64 95 83 81 3.7-6.3 665/1583=49, 669/1948=27...(6) H LEU 87 - HA ALA 43 far 0 76 0 - 8.6-16.0 H LEU 87 - HA ALA 42 far 0 68 0 - 9.6-16.4 Violated in 1 structures by 0.01 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 8 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.9 3.0=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 77 83 100 93 3.3-3.5 3.6=73, 698/2.1=59...(8) H ALA 42 - HA ALA 43 far 2 100 3 - 4.7-5.4 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.0-11.1 H GLN 82 - HA ALA 342 far 0 63 0 - 8.6-45.1 H GLN 82 - HA ALA 42 far 0 63 0 - 9.4-23.0 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.6-14.9 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 3.6-5.2 124/3.6=51, 680=47...(9) H LEU 45 + HA ALA 42 OK 72 79 98 93 2.9-4.1 3.7/1583=57, 680=40...(8) H ALA 102 - HA ALA 342 far 0 90 0 - 8.8-53.9 Violated in 1 structures by 0.02 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.90: 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 63 66 100 96 3.4-4.7 121/3.6=64, 579/3.0=63...(8) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 7 assignments used, quality = 0.92: QD ARG 46 + HA ALA 43 OK 82 84 100 97 1.9-4.2 2.9/1584=68, 694/3.0=43...(8) QD ARG 46 + HA ALA 42 OK 55 92 78 77 3.5-6.2 694/3.6=39, 1797/2.1=38...(5) HA LEU 73 - HA ALA 342 far 0 100 0 - 7.3-39.4 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 7.6-15.1 HA LEU 73 - HA ALA 343 far 0 95 0 - 8.3-37.1 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 9.2-12.6 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.5-15.5 Violated in 1 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 2 out of 7 assignments used, quality = 0.97: QD1 LEU 45 + HA ALA 42 OK 86 94 100 92 1.7-3.2 1948=54, 3.1/1583=52...(7) QD1 LEU 45 + HA ALA 43 OK 76 99 93 82 2.6-5.2 1948=44, 1939/1868=34...(6) QD2 LEU 93 - HA ALA 342 far 0 56 0 - 6.4-25.0 QD2 LEU 93 - HA ALA 343 far 0 63 0 - 8.5-22.8 QD1 LEU 89 - HA ALA 342 far 0 91 0 - 9.9-26.0 Violated in 1 structures by 0.02 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 9 assignments used, quality = 0.62: QD2 LEU 68 + HA ALA 43 OK 62 100 63 99 3.7-10.5 2504/2.1=90...(8) QD2 LEU 87 - HA ALA 43 far 0 60 0 - 6.2-14.8 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.3-13.3 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 7.7-14.9 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 8.1-16.6 QD2 LEU 87 - HA ALA 342 far 0 53 0 - 9.0-18.8 HG LEU 65 - HA ALA 43 far 0 99 0 - 9.1-15.5 Violated in 17 structures by 1.46 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 17 assignments used, quality = 0.56: HB2 LEU 45 + HA ALA 42 OK 56 95 88 68 2.4-5.4 3.1/1948=32, 3.0/36=22...(6) HB2 LEU 45 - HA ALA 43 far 15 100 15 - 4.1-6.9 QD LYS 80 - HA ALA 342 far 4 77 5 - 2.4-26.7 QE MET 83 - HA ALA 342 far 0 87 0 - 5.3-17.3 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.3-8.5 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.4-8.3 QD LYS 80 - HA ALA 343 far 0 85 0 - 6.7-24.6 QE MET 83 - HA ALA 343 far 0 95 0 - 7.6-15.0 QE MET 83 - HA ALA 43 far 0 95 0 - 7.9-13.0 QE MET 83 - HA ALA 42 far 0 87 0 - 8.3-15.4 HB2 LEU 86 - HA ALA 43 far 0 100 0 - 8.8-18.8 HB2 LEU 86 - HA ALA 42 far 0 95 0 - 8.9-17.1 HB2 ARG 108 - HA ALA 42 far 0 95 0 - 9.2-28.2 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 9.4-14.2 HG LEU 89 - HA ALA 342 far 0 53 0 - 9.8-51.9 Violated in 13 structures by 0.77 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 10 assignments used, quality = 0.90: QB ARG 46 + HA ALA 43 OK 90 99 100 91 2.0-4.9 1627/2.1=50...(8) QB ARG 46 - HA ALA 42 far 16 93 18 - 4.5-7.9 HB2 LEU 93 - HA ALA 342 far 0 95 0 - 6.8-51.6 HB3 GLN 101 - HA ALA 342 far 0 79 0 - 6.9-53.9 HB2 ARG 74 - HA ALA 342 far 0 90 0 - 7.4-36.7 HB2 ARG 74 - HA ALA 343 far 0 97 0 - 8.0-41.1 HB3 GLU 81 - HA ALA 342 far 0 93 0 - 8.0-49.0 HB3 GLU 81 - HA ALA 42 far 0 93 0 - 8.2-23.4 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 8.9-15.6 HB3 GLN 101 - HA ALA 343 far 0 87 0 - 9.6-51.3 Violated in 5 structures by 0.12 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 8 assignments used, quality = 0.23: HG2 GLU 41 + HA ALA 42 OK 23 66 80 44 4.7-6.6 ~701=44 HB2 PRO 38 - HA ALA 43 far 11 71 15 - 5.1-10.8 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 7.0-9.2 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.1-9.3 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.4-9.2 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.0-9.8 HG2 PRO 40 - HA ALA 343 far 0 71 0 - 8.7-34.9 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.8-16.0 Violated in 20 structures by 0.95 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 13 assignments used, quality = 0.96: QQG VAL 104 + HA ALA 102 OK 96 100 98 98 3.1-5.7 1219/513=64, 3593/2.1=64...(9) QQG VAL 104 - HA ALA 402 far 5 100 5 - 5.5-18.1 QD1 LEU 122 - HA ALA 102 far 2 100 3 - 4.4-9.7 QD2 LEU 122 - HA ALA 102 far 2 100 3 - 4.7-10.8 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 5.8-6.8 QG2 ILE 100 - HA ALA 402 far 0 65 0 - 6.2-35.9 QD1 ILE 100 - HA ALA 402 far 0 99 0 - 6.8-38.8 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 7.1-8.3 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 7.7-38.9 QD2 LEU 86 - HA ALA 102 far 0 89 0 - 8.5-15.6 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 8.8-40.8 QG2 VAL 77 - HA ALA 402 far 0 95 0 - 9.5-21.8 QD2 LEU 86 - HA ALA 402 far 0 89 0 - 9.8-28.5 Violated in 14 structures by 0.30 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.91: QB GLN 105 + HA ALA 102 OK 91 99 95 96 1.8-5.4 1216/513=47, 2.1/1588=39...(10) HG3 PRO 40 - HA ALA 402 far 4 78 5 - 4.5-48.8 QB GLN 105 - HA ALA 402 far 0 99 0 - 5.1-42.5 HG3 PRO 98 - HA ALA 402 far 0 95 0 - 5.6-72.5 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 6.7-10.5 HG3 PRO 97 - HA ALA 402 far 0 97 0 - 7.4-67.2 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 7.6-10.9 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 7.8-12.9 QB PRO 75 - HA ALA 102 far 0 100 0 - 8.3-25.1 Violated in 10 structures by 0.19 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 2 out of 9 assignments used, quality = 0.81: QG GLN 105 + HA ALA 102 OK 76 76 100 100 1.6-4.2 2.1/1587=86, 4097/2.1=76...(11) HG2 GLN 101 + HA ALA 102 OK 22 100 23 98 3.2-6.6 ~4091=45, 3596/1586=45...(14) HG2 GLU 85 - HA ALA 102 far 12 95 13 - 4.1-18.1 HG2 GLN 101 - HA ALA 402 far 5 100 5 - 4.2-64.0 QG GLN 105 - HA ALA 402 far 4 76 5 - 4.2-43.2 HB2 PRO 98 - HA ALA 102 far 2 78 3 - 4.6-8.9 HB2 PRO 98 - HA ALA 402 far 0 78 0 - 5.8-70.8 HG2 GLU 76 - HA ALA 402 far 0 97 0 - 7.5-48.5 HG2 GLU 85 - HA ALA 402 far 0 95 0 - 9.9-59.9 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 74 - HA ALA 402 far 0 89 0 - 7.7-29.0 HD2 ARG 44 - HA ALA 402 far 0 100 0 - 8.4-55.7 Violated in 20 structures by 59.86 A. Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 - HA ALA 102 far 0 73 0 - 8.3-12.6 Violated in 20 structures by 6.23 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: HE21 GLN 105 + HA ALA 102 OK 97 99 98 100 1.9-4.7 496=99, 3.9/1587=76...(10) HE21 GLN 105 - HA ALA 402 far 5 99 5 - 3.1-62.3 Violated in 0 structures by 0.00 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.4-3.5 3.6=100 H ILE 100 - HA ALA 402 far 5 98 5 - 5.5-67.1 H ARG 103 - HA ALA 402 far 0 93 0 - 5.8-63.8 H ILE 100 - HA ALA 102 far 0 98 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 2 out of 4 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 106 + HA ALA 102 OK 55 92 73 82 3.8-7.2 4.0/1587=45, 522=34...(4) H ALA 102 - HA ALA 402 far 5 100 5 - 3.4-65.4 H GLY 106 - HA ALA 402 far 0 92 0 - 7.4-59.5 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 2 assignments used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.1-4.4 513=98, 1216/1587=77...(10) H GLN 105 - HA ALA 402 far 0 100 0 - 6.4-60.3 Violated in 4 structures by 0.02 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.4-4.5 8215/8145=78, 888/882=75...(21) QD1 LEU 73 - QB ALA 61 far 0 100 0 - 8.5-11.0 Violated in 1 structures by 0.03 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.86: QD1 LEU 62 + QB ALA 61 OK 86 87 100 99 2.2-4.9 2.1/1595=74, 889/882=71...(11) Violated in 12 structures by 0.10 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 2.8-4.8 2.1/1598=91, 281/277=68...(13) Violated in 1 structures by 0.01 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 1.9-4.2 2.1/1597=51, 284/277=50...(15) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 5.5-12.1 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 6.1-12.4 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 7.1-11.4 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 8.7-15.4 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 9.1-05.3 Violated in 4 structures by 0.03 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.83: HG LEU 65 + QB ALA 61 OK 74 83 90 99 2.5-6.4 2.1/1598=81, 2.1/1597=63...(9) QG2 VAL 119 + QB ALA 61 OK 33 93 38 95 5.0-15.6 8189/233=63, 250/244=52...(7) QG2 VAL 119 - QB ALA 361 far 2 93 3 - 5.7-09.8 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 5.9-9.4 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.8-13.7 Violated in 11 structures by 0.29 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.93: QG2 THR 56 + QB ALA 61 OK 93 93 100 99 1.8-4.2 1768=68, 894/892=50...(14) HB3 LEU 62 - QB ALA 61 far 9 89 10 - 4.7-5.5 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 5.9-12.7 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 6.4-28.9 QG2 THR 56 - QB ALA 361 far 0 93 0 - 8.1-08.1 Violated in 15 structures by 0.17 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 55 - QB ALA 61 far 0 97 0 - 5.4-6.4 QB ALA 115 - QB ALA 61 far 0 87 0 - 6.6-14.9 QB ALA 55 - QB ALA 361 far 0 97 0 - 6.7-12.0 QB ALA 115 - QB ALA 361 far 0 87 0 - 7.0-06.5 QB ALA 102 - QB ALA 61 far 0 76 0 - 8.3-12.8 Violated in 20 structures by 2.28 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 1.9-4.8 2.3/1665=97, 4.0/233=78...(9) QB TYR 52 - QB ALA 361 far 0 68 0 - 7.1-18.0 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 3 out of 14 assignments used, quality = 0.99: HD3 PRO 58 + QB ALA 61 OK 91 95 100 96 4.2-5.5 3.6/1605=69...(9) HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.7-3.9 3.0/882=84, 4.0/1596=48...(13) HA GLU 54 + QB ALA 61 OK 22 60 53 70 5.1-6.8 2183/233=42, 2184/244=34...(4) HD2 PRO 97 - QB ALA 61 far 5 90 5 - 5.3-11.1 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.2-22.8 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.2-26.3 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 6.3-32.3 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.1-9.0 HA GLU 54 - QB ALA 361 far 0 60 0 - 7.2-35.6 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.5-20.3 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 7.7-9.8 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 7.8-24.5 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 9.3-36.1 HA VAL 104 - QB ALA 61 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 10 assignments used, quality = 0.98: HA GLN 59 + QB ALA 61 OK 95 96 100 99 4.7-5.7 877/882=75, 3.5/1671=62...(9) HA PHE 92 + QB ALA 61 OK 66 71 95 98 3.1-11.5 3230/1598=47, 84/266=46...(12) HA PHE 92 - QB ALA 361 far 4 71 5 - 4.9-30.9 HA PRO 112 - QB ALA 61 far 2 96 3 - 5.9-19.2 HA GLN 91 - QB ALA 61 far 0 100 0 - 6.0-10.6 HA PRO 112 - QB ALA 361 far 0 96 0 - 6.7-26.8 HA GLN 91 - QB ALA 361 far 0 100 0 - 8.4-30.8 HB3 SER 111 - QB ALA 61 far 0 68 0 - 8.6-22.5 HB3 SER 111 - QB ALA 361 far 0 68 0 - 9.4-23.2 HA GLN 82 - QB ALA 361 far 0 92 0 - 9.8-28.5 Violated in 3 structures by 0.02 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QB ALA 61 OK 95 100 100 95 2.0-4.1 46/233=52, 42/244=43...(9) HA PRO 58 - QB ALA 361 far 0 100 0 - 9.4-31.3 Violated in 2 structures by 0.05 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 9 assignments used, quality = 0.57: HG3 GLU 60 + QB ALA 61 OK 57 63 100 91 3.4-5.2 5.0/1671=37...(9) HB VAL 88 - QB ALA 61 far 0 100 0 - 5.7-15.6 QG GLU 99 - QB ALA 61 far 0 96 0 - 8.2-14.5 QG GLU 125 - QB ALA 361 far 0 78 0 - 8.7-23.0 QG GLU 99 - QB ALA 361 far 0 96 0 - 8.8-22.4 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 9.0-15.3 HG3 GLU 60 - QB ALA 361 far 0 63 0 - 9.0-30.1 HB VAL 88 - QB ALA 361 far 0 100 0 - 9.5-29.8 QB GLN 107 - QB ALA 61 far 0 65 0 - 9.6-15.1 Violated in 11 structures by 0.27 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 2 out of 13 assignments used, quality = 0.90: QG GLU 53 + QB ALA 61 OK 86 96 100 90 2.0-4.1 2078/1600=40...(8) HB2 GLU 60 + QB ALA 61 OK 26 92 30 95 3.6-5.5 3.0/1606=46, 2249/3.1=46...(9) HB3 GLN 64 - QB ALA 61 far 5 100 5 - 4.6-6.8 QG GLU 53 - QB ALA 361 far 0 96 0 - 5.5-18.2 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.5-10.4 QB GLU 67 - QB ALA 61 far 0 85 0 - 6.8-9.4 QG GLU 90 - QB ALA 61 far 0 100 0 - 7.8-11.2 HB2 GLU 60 - QB ALA 361 far 0 92 0 - 8.1-30.3 QB GLU 85 - QB ALA 361 far 0 87 0 - 8.7-15.6 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.0-13.4 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.6-19.7 QB GLU 114 - QB ALA 361 far 0 65 0 - 9.7-13.2 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 10.0-15.8 Violated in 10 structures by 0.09 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 61 far 10 65 15 - 5.1-6.0 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 6.6-24.8 HG3 GLU 113 - QB ALA 361 far 0 100 0 - 7.0-24.1 HG3 PRO 58 - QB ALA 361 far 0 65 0 - 7.8-31.5 Violated in 20 structures by 1.52 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QG2 ILE 100 OK 94 100 95 99 1.4-6.3 2.1/3465=54, 3463/2.1=28...(39) QD1 LEU 96 - QG2 ILE 400 far 5 100 5 - 2.2-12.0 Violated in 1 structures by 0.22 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.44: QG1 VAL 119 + QG2 ILE 100 OK 44 63 88 81 1.5-6.1 3951/1609=28...(17) QG1 VAL 119 - QG2 ILE 400 far 6 63 10 - 2.2-11.2 QG2 VAL 88 - QG2 ILE 100 far 0 97 0 - 5.4-11.3 Violated in 3 structures by 0.32 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 10 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.0-3.2 3.2=100 HB2 LEU 96 + QG2 ILE 100 OK 50 65 78 98 3.1-6.0 3.2/1609=51, 3.2/3465=47...(26) HB3 LEU 122 - QG2 ILE 100 far 15 100 15 - 3.4-7.7 HB3 LEU 122 - QG2 ILE 400 far 2 100 3 - 4.3-37.9 HB2 LEU 96 - QG2 ILE 400 far 2 65 3 - 3.2-35.4 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 4.9-36.0 QG ARG 66 - QG2 ILE 100 far 0 83 0 - 5.3-16.9 QB ALA 63 - QG2 ILE 100 far 0 78 0 - 7.9-15.1 QB ALA 63 - QG2 ILE 400 far 0 78 0 - 9.4-06.2 QG ARG 66 - QG2 ILE 400 far 0 83 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 2 out of 18 assignments used, quality = 0.54: HG3 GLN 101 + QG2 ILE 100 OK 40 78 55 92 3.0-6.8 4092/1609=28...(20) HB2 GLN 101 + QG2 ILE 100 OK 24 68 38 94 3.4-6.5 4.1/1677=32, 1.8/3512=29...(17) QB GLU 99 - QG2 ILE 100 poor 18 92 20 - 2.4-5.8 HB3 PRO 97 - QG2 ILE 100 far 12 100 13 - 3.8-7.5 HB3 PRO 97 - QG2 ILE 400 far 10 100 10 - 1.9-40.3 HG3 GLN 101 - QG2 ILE 400 far 6 78 8 - 3.9-36.9 QB GLU 99 - QG2 ILE 400 far 2 92 3 - 3.4-24.9 HB2 GLN 101 - QG2 ILE 400 far 0 68 0 - 5.5-35.5 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 6.3-24.5 HB2 GLU 41 - QG2 ILE 400 far 0 81 0 - 6.8-25.4 QB GLU 54 - QG2 ILE 100 far 0 95 0 - 7.5-10.6 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 7.6-14.2 HB2 GLU 81 - QG2 ILE 100 far 0 89 0 - 7.8-20.1 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 8.2-15.7 HB2 GLU 113 - QG2 ILE 100 far 0 93 0 - 8.3-16.5 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 8.9-31.7 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 9.1-37.8 HB2 GLU 113 - QG2 ILE 400 far 0 93 0 - 9.4-26.1 Violated in 19 structures by 0.75 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.89: QG GLU 99 + QG2 ILE 100 OK 89 96 95 99 1.9-6.3 3477/3.2=56, 3457/2.1=51...(13) QG GLU 99 - QG2 ILE 400 poor 19 96 20 - 1.8-24.3 HB VAL 88 - QG2 ILE 100 far 7 100 8 - 5.4-12.3 QB GLN 107 - QG2 ILE 100 far 5 65 8 - 4.9-11.1 HG2 GLU 41 - QG2 ILE 400 far 0 97 0 - 6.1-23.7 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 7.0-13.0 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 8.7-15.4 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 9.2-23.2 HB2 LEU 87 - QG2 ILE 100 far 0 100 0 - 9.5-15.3 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 9.7-31.9 Violated in 19 structures by 0.73 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.98: HD3 PRO 97 + QG2 ILE 100 OK 90 100 90 100 2.1-6.3 3378/2.1=63...(37) QD ARG 103 + QG2 ILE 100 OK 78 100 80 98 1.8-5.9 3551/3.2=37...(25) HD3 PRO 97 - QG2 ILE 400 far 10 100 10 - 2.9-37.1 QD ARG 103 - QG2 ILE 400 far 7 100 8 - 3.1-20.4 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 7.8-24.2 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 2 out of 17 assignments used, quality = 0.92: HD2 PRO 97 + QG2 ILE 100 OK 77 81 95 100 1.9-6.1 1751/3465=62, ~3378=48...(39) HA VAL 104 + QG2 ILE 100 OK 66 100 75 89 3.5-7.0 3.0/1676=46...(13) HD3 PRO 58 - QG2 ILE 100 far 11 87 13 - 5.0-11.8 HD2 PRO 97 - QG2 ILE 400 far 8 81 10 - 2.1-38.2 HD3 PRO 58 - QG2 ILE 400 far 2 87 3 - 4.6-34.5 HA3 GLY 94 - QG2 ILE 400 far 0 98 0 - 5.6-37.0 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 6.0-9.7 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 6.5-14.8 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 6.5-14.2 HD3 PRO 112 - QG2 ILE 100 far 0 98 0 - 6.7-14.4 HA VAL 104 - QG2 ILE 400 far 0 100 0 - 6.9-31.3 HA LEU 62 - QG2 ILE 400 far 0 90 0 - 7.8-29.7 HA ARG 66 - QG2 ILE 100 far 0 100 0 - 8.5-16.8 HD3 PRO 112 - QG2 ILE 400 far 0 98 0 - 9.1-26.3 HA2 GLY 110 - QG2 ILE 100 far 0 78 0 - 9.4-17.0 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 9.5-16.5 HA LYS 80 - QG2 ILE 100 far 0 99 0 - 9.8-20.6 Violated in 4 structures by 0.11 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 1.9-2.8 3.2=100 HA ILE 100 - QG2 ILE 400 far 7 97 8 - 3.5-36.2 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 5.0-9.3 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 5.6-10.9 HA GLU 90 - QG2 ILE 400 far 0 90 0 - 7.9-34.3 HB3 SER 111 - QG2 ILE 100 far 0 63 0 - 8.1-16.1 HA PHE 92 - QG2 ILE 400 far 0 60 0 - 8.4-32.9 HD2 PRO 75 - QG2 ILE 100 far 0 78 0 - 9.7-21.1 HB3 SER 79 - QG2 ILE 100 far 0 71 0 - 9.9-21.3 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 = 0.84: QD2 LEU 62 + QB ALA 116 OK 84 99 85 100 1.8-15.0 2.1/1619=75, 8208=65...(32) QD2 LEU 62 - QB ALA 416 far 15 99 15 - 3.4-05.6 QD1 LEU 73 - QB ALA 116 far 0 100 0 - 7.9-15.7 QD1 LEU 73 - QB ALA 416 far 0 100 0 - 9.2-00.9 Violated in 14 structures by 1.86 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 1.5-15.4 8301=91, 2.1/1618=54...(36) QD1 LEU 62 - QB ALA 416 far 15 99 15 - 1.6-06.8 Violated in 3 structures by 1.92 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 3 out of 15 assignments used, quality = 0.92: HB3 PRO 58 + QB ALA 116 OK 80 100 80 100 1.8-18.4 2138=67, 8252/2.1=53...(21) QB GLN 59 + QB ALA 116 OK 47 57 85 96 1.7-21.3 2.5/1622=50, 2.5/2206=35...(14) HB2 PRO 112 + QB ALA 116 OK 29 87 43 79 3.9-6.7 3752/1618=30...(9) HB3 PRO 58 - QB ALA 416 far 15 100 15 - 3.0-31.5 QB GLN 59 - QB ALA 416 far 9 57 15 - 2.4-18.3 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.3-8.3 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 7.6-14.9 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 8.2-16.2 QG PRO 126 - QB ALA 116 far 0 96 0 - 8.3-16.5 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 8.5-34.1 QB PRO 75 - QB ALA 416 far 0 98 0 - 8.6-09.8 QB GLN 105 - QB ALA 116 far 0 92 0 - 8.7-11.8 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 8.7-14.4 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 9.5-14.5 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 9.8-31.6 Violated in 3 structures by 0.20 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 2 out of 15 assignments used, quality = 0.77: HG2 PRO 58 + QB ALA 116 OK 68 89 78 99 3.3-19.7 2.3/2138=59, 2.3/2132=49...(15) HB VAL 119 + QB ALA 116 OK 30 68 45 97 3.5-5.9 3960/2.1=44...(13) HG2 PRO 58 - QB ALA 416 far 9 89 10 - 3.3-33.3 QG GLU 54 - QB ALA 416 far 4 83 5 - 4.8-21.3 HG3 GLU 113 - QB ALA 116 far 0 83 0 - 5.1-6.4 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.2-7.3 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 5.4-28.8 HG3 GLU 113 - QB ALA 416 far 0 83 0 - 7.4-25.2 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 7.6-14.2 HG3 GLU 85 - QB ALA 416 far 0 92 0 - 7.8-29.4 HG3 GLU 114 - QB ALA 416 far 0 68 0 - 8.0-27.4 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 8.0-15.9 QG GLU 54 - QB ALA 116 far 0 83 0 - 8.1-22.2 HG3 GLU 81 - QB ALA 116 far 0 73 0 - 9.2-22.9 HG3 GLU 67 - QB ALA 116 far 0 97 0 - 9.8-25.7 Violated in 12 structures by 0.37 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.59: HG3 GLN 59 + QB ALA 116 OK 59 71 85 98 1.5-23.5 2.5/8137=56, 1.8/2206=50...(9) HG3 GLN 59 - QB ALA 416 far 11 71 15 - 3.2-33.0 HG2 GLU 60 - QB ALA 116 far 2 87 3 - 5.0-25.3 QG GLN 107 - QB ALA 116 far 0 93 0 - 6.0-10.2 HG2 GLU 60 - QB ALA 416 far 0 87 0 - 7.5-32.2 QG GLN 82 - QB ALA 116 far 0 81 0 - 8.5-16.9 QG GLN 105 - QB ALA 116 far 0 73 0 - 9.5-12.6 QG GLN 107 - QB ALA 416 far 0 93 0 - 9.7-12.2 QG GLN 82 - QB ALA 416 far 0 81 0 - 9.7-12.2 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 9.7-22.8 Violated in 10 structures by 3.03 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 2 out of 17 assignments used, quality = 0.94: HA GLU 113 + QB ALA 116 OK 89 92 100 97 2.4-4.2 3842=70, 3837/1619=35...(14) HD3 PRO 58 + QB ALA 116 OK 41 100 43 97 4.1-21.0 3.0/2138=42, 2.3/1621=38...(15) HD3 PRO 58 - QB ALA 416 far 5 100 5 - 4.5-34.0 HA GLU 54 - QB ALA 416 far 0 87 0 - 5.8-34.0 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 5.8-8.7 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.0-9.0 QA GLY 128 - QB ALA 116 far 0 71 0 - 6.2-17.7 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 6.7-34.2 HA ARG 66 - QB ALA 116 far 0 95 0 - 6.8-20.7 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 7.0-10.1 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 7.2-16.1 HA GLU 113 - QB ALA 416 far 0 92 0 - 7.3-27.2 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.8-22.8 HA ARG 66 - QB ALA 416 far 0 95 0 - 7.8-23.4 HD2 PRO 126 - QB ALA 116 far 0 98 0 - 8.7-16.7 HA GLU 81 - QB ALA 116 far 0 83 0 - 8.9-21.7 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 9.9-37.5 Violated in 7 structures by 0.09 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 3.7-3.9 2.9/1294=75, 2075=71...(10) HA2 GLY 57 - QB ALA 116 far 4 81 5 - 5.4-21.6 HA2 GLY 57 - QB ALA 416 far 2 81 3 - 5.3-34.0 HA GLU 60 - QB ALA 416 far 0 99 0 - 5.5-31.3 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.5-24.5 HA THR 56 - QB ALA 116 far 0 73 0 - 6.4-24.9 HA THR 56 - QB ALA 416 far 0 73 0 - 6.6-33.1 HA ALA 117 - QB ALA 416 far 0 96 0 - 7.4-33.4 HA GLU 67 - QB ALA 116 far 0 89 0 - 8.1-24.1 HA GLU 53 - QB ALA 416 far 0 100 0 - 8.4-33.0 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.5-22.5 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.85: HA PRO 58 + QB ALA 116 OK 85 100 85 100 3.0-19.1 2.3/2138=89, 2.3/2132=81...(14) HA PRO 58 - QB ALA 416 far 15 100 15 - 3.1-30.6 HA GLU 125 - QB ALA 116 far 0 87 0 - 8.2-15.6 Violated in 7 structures by 2.11 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: HB2 LYS 80 - QB ALA 343 far 0 99 0 - 6.7-18.3 HG2 GLN 91 - QB ALA 43 far 0 63 0 - 6.9-16.6 QB ARG 66 - QB ALA 43 far 0 100 0 - 7.5-12.5 HB2 LYS 80 - QB ALA 43 far 0 99 0 - 8.5-16.0 HG2 GLN 91 - QB ALA 343 far 0 63 0 - 9.7-19.4 Violated in 20 structures by 3.90 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 8 assignments used, quality = 0.70: QB ARG 46 + QB ALA 43 OK 70 73 100 96 3.3-5.2 1584/2.1=58...(8) HB2 ARG 74 - QB ALA 343 far 0 65 0 - 6.4-18.3 HB3 GLN 101 - QB ALA 343 far 0 100 0 - 6.9-25.5 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 7.1-13.1 HB2 ARG 74 - QB ALA 43 far 0 65 0 - 7.5-13.5 HB3 GLU 81 - QB ALA 43 far 0 98 0 - 7.8-17.6 HB2 LEU 93 - QB ALA 343 far 0 87 0 - 8.0-23.5 HB3 GLU 81 - QB ALA 343 far 0 98 0 - 9.8-21.4 Violated in 19 structures by 0.51 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 0 out of 11 assignments used, quality = 0.00: QB GLN 71 - QB ALA 43 poor 18 97 70 27 1.9-6.0 2341/1652=24, 4.0/1654=3 HG3 PRO 40 - QB ALA 343 far 4 85 5 - 4.6-12.9 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.0-6.3 QB GLU 67 - QB ALA 43 far 0 99 0 - 5.3-11.1 QB GLN 71 - QB ALA 343 far 0 97 0 - 6.5-05.6 QG GLU 90 - QB ALA 343 far 0 97 0 - 6.5-09.0 QG GLU 90 - QB ALA 43 far 0 97 0 - 7.6-12.5 HG3 MET 83 - QB ALA 343 far 0 83 0 - 7.6-14.3 HG3 MET 83 - QB ALA 43 far 0 83 0 - 7.7-12.8 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.3-14.4 QB GLU 85 - QB ALA 43 far 0 99 0 - 9.7-14.2 Violated in 16 structures by 0.62 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 6 assignments used, quality = 0.99: HA ARG 44 + QB ALA 43 OK 86 93 100 92 3.6-3.9 3.0/716=58, 3.0/1825=23...(13) QB PRO 40 + QB ALA 43 OK 84 97 95 91 3.1-4.9 2.2/1631=69, 1567/223=33...(11) HB3 TRP 72 + QB ALA 43 OK 78 90 90 96 2.6-8.2 2633=56, 3.9/223=44...(11) HB3 TRP 72 - QB ALA 343 far 9 90 10 - 4.0-15.5 QB PRO 40 - QB ALA 343 far 0 97 0 - 5.2-00.3 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 7.7-22.1 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.57: HB2 TRP 72 + QB ALA 43 OK 57 65 88 99 1.9-6.9 1.8/2633=75, 3.9/223=59...(9) HB2 PHE 47 - QB ALA 43 poor 17 81 48 44 2.7-7.1 674/678=27, 1.8/3235=11...(4) HB2 TRP 72 - QB ALA 343 far 7 65 10 - 3.5-15.3 HD2 ARG 108 - QB ALA 43 far 0 76 0 - 7.7-21.8 Violated in 11 structures by 0.53 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.71: HA PRO 40 + QB ALA 43 OK 71 96 98 77 1.8-4.2 51/223=45, 740/697=38...(5) HA PRO 40 - QB ALA 343 far 0 96 0 - 7.6-12.4 Violated in 6 structures by 0.36 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 0 out of 2 assignments used, quality = 0.00: HA TRP 72 - QB ALA 43 far 16 93 18 - 3.6-8.8 HA TRP 72 - QB ALA 343 far 0 93 0 - 5.0-16.7 Violated in 20 structures by 1.94 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 68 + QB ALA 43 OK 65 100 65 100 3.2-8.6 2504=87, 2505/1627=62...(11) HG LEU 65 - QB ALA 43 far 0 99 0 - 7.8-13.1 Violated in 14 structures by 1.20 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 8 assignments used, quality = 1.00: QD1 LEU 73 + QE MET 83 OK 99 100 100 99 1.7-4.0 2.1/2937=48, 2.1/8122=47...(28) ?HB3 LEU 73 + QE MET 83 OK 20 39 95 55 1.7-6.0 1777/2937=13...(13) HB3 ARG 44 - QE MET 383 far 5 92 5 - 3.5-19.3 HB3 ARG 44 - QE MET 83 far 2 92 3 - 4.5-11.4 QD1 LEU 73 - QE MET 383 far 0 100 0 - 5.8-96.4 QD2 LEU 62 - QE MET 83 far 0 99 0 - 7.9-11.8 QD2 LEU 62 - QE MET 383 far 0 99 0 - 8.7-00.8 Violated in 12 structures by 0.20 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 2 out of 12 assignments used, quality = 0.87: QD1 LEU 84 + QE MET 83 OK 83 100 88 95 1.6-6.0 2994=39, 8316/1640=26...(17) ?HB3 LEU 73 + QE MET 83 OK 27 95 53 53 1.7-6.0 1918/1635=12...(11) QD1 LEU 87 - QE MET 83 poor 20 100 20 - 1.8-7.4 QD1 LEU 84 - QE MET 383 far 7 100 8 - 1.6-97.3 QD1 LEU 87 - QE MET 383 far 2 100 3 - 3.9-99.2 QD2 LEU 89 - QE MET 383 far 0 100 0 - 6.0-04.9 QD2 LEU 45 - QE MET 383 far 0 97 0 - 6.2-99.6 QD2 LEU 45 - QE MET 83 far 0 97 0 - 7.1-14.1 QD2 LEU 89 - QE MET 83 far 0 100 0 - 7.8-12.3 QD1 LEU 65 - QE MET 83 far 0 95 0 - 8.0-10.6 QD1 LEU 65 - QE MET 383 far 0 95 0 - 8.9-00.4 Violated in 13 structures by 0.52 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.0-3.4 3.4=100 HD3 ARG 44 - QE MET 83 poor 5 98 25 21 3.6-10.1 1801/1635=8, 186/190=5...(5) HG2 MET 83 - QE MET 383 far 5 100 5 - 3.9-15.1 HD3 ARG 44 - QE MET 383 far 5 98 5 - 4.3-18.4 HB2 CYS 69 - QE MET 83 far 2 100 3 - 4.3-8.2 HB2 CYS 69 - QE MET 383 far 0 100 0 - 9.6-16.6 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 5 assignments used, quality = 0.00: HB VAL 77 - QE MET 83 far 7 99 8 - 2.3-10.4 HG3 GLU 41 - QE MET 383 far 0 97 0 - 5.0-15.5 HG3 GLU 41 - QE MET 83 far 0 97 0 - 6.6-15.8 HB2 LEU 68 - QE MET 83 far 0 81 0 - 7.9-11.5 HB VAL 77 - QE MET 383 far 0 99 0 - 7.9-18.5 Violated in 20 structures by 3.37 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 2 out of 14 assignments used, quality = 0.69: HA LEU 84 + QE MET 83 OK 47 87 63 86 2.7-6.4 2.9/1647=31, 3.8/1636=29...(13) HA LYS 80 + QE MET 83 OK 41 98 50 84 2.0-7.6 730/8123=30...(10) HA LEU 84 - QE MET 383 far 7 87 8 - 3.5-18.5 HA LYS 80 - QE MET 383 far 5 98 5 - 4.0-18.2 HD3 PRO 112 - QE MET 83 far 4 71 5 - 4.3-15.0 HA LEU 45 - QE MET 383 far 0 87 0 - 4.7-20.6 HA ARG 66 - QE MET 83 far 0 85 0 - 5.1-10.0 HD3 PRO 112 - QE MET 383 far 0 71 0 - 5.7-17.3 HA VAL 104 - QE MET 83 far 0 90 0 - 7.1-16.8 HA GLU 113 - QE MET 83 far 0 89 0 - 8.2-19.5 HA LEU 45 - QE MET 83 far 0 87 0 - 9.0-14.2 HA LEU 62 - QE MET 83 far 0 100 0 - 9.2-13.8 HA ARG 66 - QE MET 383 far 0 85 0 - 9.6-17.0 HA VAL 104 - QE MET 383 far 0 90 0 - 9.7-21.6 Violated in 17 structures by 0.58 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 1.6-4.1 3.0/8124=56...(12) HA MET 83 - QE MET 383 far 0 100 0 - 5.3-17.0 HD2 PRO 109 - QE MET 383 far 0 100 0 - 5.9-18.5 HD2 PRO 109 - QE MET 83 far 0 100 0 - 6.8-17.0 Violated in 12 structures by 0.21 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 10 assignments used, quality = 0.71: HA LEU 73 + QE MET 83 OK 58 60 98 99 1.6-4.7 3.0/8128=57, 4.1/2937=48...(21) HD3 PRO 75 + QE MET 83 OK 30 63 60 80 1.8-8.4 3.6/1643=56...(7) HD2 ARG 44 - QE MET 83 poor 17 76 23 - 3.3-10.6 HD2 ARG 70 - QE MET 83 poor 16 78 20 - 2.1-9.7 QD ARG 74 - QE MET 83 poor 9 97 35 28 3.2-8.5 5.2/996=20, 2669/8128=10 HD2 ARG 44 - QE MET 383 far 2 76 3 - 5.3-19.7 HD3 PRO 75 - QE MET 383 far 0 63 0 - 6.8-16.6 HA LEU 73 - QE MET 383 far 0 60 0 - 9.0-15.2 QD ARG 74 - QE MET 383 far 0 97 0 - 9.5-06.4 HD2 ARG 70 - QE MET 383 far 0 78 0 - 9.8-19.5 Violated in 3 structures by 0.09 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.42: HD2 ARG 78 + QE MET 83 OK 42 92 53 86 1.7-11.5 4.0/1645=34, 2804=29...(14) HD3 ARG 66 - QE MET 83 far 0 97 0 - 6.9-12.8 HB3 PHE 47 - QE MET 383 far 0 95 0 - 7.5-17.0 HB3 PHE 47 - QE MET 83 far 0 95 0 - 7.9-12.1 HD3 ARG 66 - QE MET 383 far 0 97 0 - 8.4-15.4 HD2 ARG 78 - QE MET 383 far 0 92 0 - 9.1-14.8 HB3 PHE 92 - QE MET 83 far 0 100 0 - 9.5-15.3 Violated in 14 structures by 2.25 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.30: HA PRO 75 + QE MET 83 OK 30 99 50 60 2.0-8.5 3007/1636=31...(7) HA GLN 107 - QE MET 83 far 0 63 0 - 6.3-18.4 HA GLN 107 - QE MET 383 far 0 63 0 - 6.8-18.8 HA PRO 75 - QE MET 383 far 0 99 0 - 8.4-15.6 Violated in 14 structures by 1.38 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 2 out of 12 assignments used, quality = 0.43: HB2 SER 79 + QE MET 83 OK 26 100 40 65 1.9-7.3 4.5/1650=39, 344/1649=25...(4) HA SER 79 + QE MET 83 OK 23 100 33 70 3.6-8.3 3.6/1650=46, 344/1649=24...(4) HA GLU 41 - QE MET 383 far 9 87 10 - 2.8-16.9 HA GLU 41 - QE MET 83 far 9 87 10 - 4.2-13.1 HA VAL 77 - QE MET 83 far 8 76 10 - 4.3-10.5 HA PRO 109 - QE MET 83 far 0 93 0 - 7.0-20.3 HA SER 79 - QE MET 383 far 0 100 0 - 7.3-17.1 HB2 SER 79 - QE MET 383 far 0 100 0 - 7.4-17.3 HA VAL 77 - QE MET 383 far 0 76 0 - 7.6-19.2 HA PRO 109 - QE MET 383 far 0 93 0 - 7.9-21.3 HA PHE 47 - QE MET 383 far 0 85 0 - 9.0-18.3 HA PHE 47 - QE MET 83 far 0 85 0 - 10.0-13.9 Violated in 18 structures by 1.04 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 11 assignments used, quality = 0.21: HB3 ARG 78 + QE MET 83 OK 21 100 28 75 2.8-9.9 4.0/1642=23...(12) ?HB3 LEU 73 - QE MET 83 poor 15 58 88 30 1.7-6.0 2953/3.4=12, 997/996=11 QG ARG 108 - QE MET 383 far 5 100 5 - 3.3-07.0 QG ARG 108 - QE MET 83 far 5 100 5 - 3.9-15.7 HG3 ARG 70 - QE MET 83 far 2 100 3 - 4.0-9.5 HB3 LEU 68 - QE MET 83 far 0 89 0 - 7.7-11.3 HG3 ARG 70 - QE MET 383 far 0 100 0 - 8.1-20.4 QB ALA 63 - QE MET 83 far 0 89 0 - 8.6-14.3 HB3 ARG 78 - QE MET 383 far 0 100 0 - 8.8-15.3 HB3 LEU 68 - QE MET 383 far 0 89 0 - 10.0-16.0 Violated in 20 structures by 3.41 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 2 out of 9 assignments used, quality = 0.95: H GLU 85 + QE MET 83 OK 78 99 80 99 3.8-6.7 1083/8124=69...(8) H GLN 82 + QE MET 83 OK 77 92 85 98 2.8-6.5 338/1648=64, 335/1649=58...(12) H GLU 85 - QE MET 383 far 7 99 8 - 4.4-20.3 H ALA 42 - QE MET 383 far 7 97 8 - 5.5-15.3 H ALA 43 - QE MET 383 far 5 99 5 - 5.8-15.2 HE21 GLN 71 - QE MET 83 far 0 100 0 - 6.3-11.5 H ALA 43 - QE MET 83 far 0 99 0 - 6.6-13.4 H ALA 42 - QE MET 83 far 0 97 0 - 6.8-14.9 H GLN 82 - QE MET 383 far 0 92 0 - 7.2-19.4 Violated in 11 structures by 0.21 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 9 assignments used, quality = 0.98: H LEU 84 + QE MET 83 OK 97 100 98 100 1.4-4.7 1078/8124=51...(19) H ARG 78 + QE MET 83 OK 26 87 35 85 3.4-8.7 1022/3.4=30...(13) H LEU 84 - QE MET 383 far 5 100 5 - 4.3-18.3 H ARG 108 - QE MET 383 far 0 63 0 - 5.2-19.2 H ARG 108 - QE MET 83 far 0 63 0 - 6.3-16.7 H GLY 106 - QE MET 83 far 0 78 0 - 6.8-18.6 H CYS 49 - QE MET 383 far 0 89 0 - 8.3-20.7 H ARG 78 - QE MET 383 far 0 87 0 - 8.4-16.7 H GLY 106 - QE MET 383 far 0 78 0 - 9.3-22.1 Violated in 11 structures by 0.17 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 1.8-4.3 3.0/1640=62, 1068/3.4=54...(19) H MET 83 - QE MET 383 far 0 93 0 - 6.2-18.5 Violated in 11 structures by 0.23 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.62: H GLU 81 + QE MET 83 OK 62 100 63 99 2.9-7.7 1047/8123=62...(10) H GLU 81 - QE MET 383 far 0 100 0 - 6.7-20.4 Violated in 16 structures by 1.36 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.53: H LYS 80 + QE MET 83 OK 53 81 68 98 3.4-8.1 5.3/8123=58, 4.4/1649=57...(8) H LYS 80 - QE MET 383 far 2 81 3 - 6.4-18.5 Violated in 11 structures by 1.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.61: HD1 TRP 72 + QB ALA 43 OK 61 98 63 100 2.6-9.6 223=93, 51/1631=53...(12) HD1 TRP 72 - QB ALA 343 far 10 98 10 - 3.0-14.0 HZ PHE 47 - QB ALA 43 far 0 99 0 - 5.4-10.7 H LEU 86 - QB ALA 43 far 0 100 0 - 7.8-14.8 H LEU 86 - QB ALA 343 far 0 100 0 - 9.3-18.8 Violated in 17 structures by 1.54 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.67: H TRP 72 + QB ALA 43 OK 51 98 58 91 3.0-7.8 2341/1628=51...(6) HZ2 TRP 72 + QB ALA 43 OK 31 97 38 86 3.9-9.7 2.8/258=36, 5.0/223=34...(8) QE PHE 47 - QB ALA 43 poor 19 93 20 - 3.3-8.8 HZ2 TRP 72 - QB ALA 343 far 5 97 5 - 4.3-16.4 H TRP 72 - QB ALA 343 far 0 98 0 - 6.3-17.1 H ARG 103 - QB ALA 343 far 0 100 0 - 8.9-24.0 QE PHE 47 - QB ALA 343 far 0 93 0 - 9.3-04.9 Violated in 19 structures by 0.74 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 4.2-5.1 3.5/1627=69...(11) H LEU 87 - QB ALA 43 far 0 100 0 - 6.3-13.0 H LEU 87 - QB ALA 343 far 0 100 0 - 8.7-18.5 Violated in 16 structures by 0.19 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 2 out of 8 assignments used, quality = 0.98: H ALA 43 + QB ALA 43 OK 95 99 100 95 2.0-2.3 697=85, 121/716=32...(8) H ALA 42 + QB ALA 43 OK 59 97 85 72 3.9-4.5 4.4/697=25, 579/716=25...(10) HE21 GLN 71 - QB ALA 43 poor 12 100 30 40 3.3-9.0 4.0/1628=27, 282/1633=17 H GLN 82 - QB ALA 43 far 0 92 0 - 8.1-16.1 H GLU 85 - QB ALA 43 far 0 99 0 - 9.4-14.6 H ALA 43 - QB ALA 343 far 0 99 0 - 9.7-14.2 H ALA 42 - QB ALA 343 far 0 97 0 - 9.9-14.4 H GLN 82 - QB ALA 343 far 0 92 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.2-3.0 716=100, 121/697=52...(12) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 2 out of 9 assignments used, quality = 0.95: HE22 GLN 59 + QB ALA 116 OK 85 100 85 100 1.6-21.6 856=83, 1.7/850=69...(20) HZ PHE 92 + QB ALA 116 OK 68 76 90 99 2.7-16.7 176=57, 2.2/162=54...(14) QD PHE 92 - QB ALA 116 poor 20 100 20 - 4.3-14.7 HE22 GLN 59 - QB ALA 416 far 15 100 15 - 1.9-32.4 HZ PHE 92 - QB ALA 416 far 8 76 10 - 3.7-29.7 QD PHE 92 - QB ALA 416 far 5 100 5 - 4.0-14.4 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 5.7-10.9 H LEU 96 - QB ALA 116 far 0 83 0 - 8.3-16.2 H LEU 96 - QB ALA 416 far 0 83 0 - 9.0-32.7 Violated in 3 structures by 1.26 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.70: QE PHE 92 + QB ALA 116 OK 70 78 90 100 3.2-14.1 2.2/176=73, 162=71...(22) QE PHE 92 - QB ALA 416 far 8 78 10 - 2.5-14.9 QD PHE 50 - QB ALA 116 far 0 100 0 - 8.5-18.8 QD PHE 50 - QB ALA 416 far 0 100 0 - 8.6-12.8 Violated in 8 structures by 1.03 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 11 assignments used, quality = 0.84: HE21 GLN 59 + QB ALA 116 OK 84 99 85 100 1.6-21.3 850=97, 1.7/856=84...(18) HE21 GLN 59 - QB ALA 416 far 15 99 15 - 1.5-32.4 H GLY 57 - QB ALA 416 far 0 97 0 - 7.1-33.9 H LEU 122 - QB ALA 116 far 0 85 0 - 7.1-8.0 H GLY 57 - QB ALA 116 far 0 97 0 - 7.1-23.1 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.2-24.6 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 7.5-29.3 H ALA 95 - QB ALA 116 far 0 96 0 - 8.7-16.9 H ALA 95 - QB ALA 416 far 0 96 0 - 9.1-31.6 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 9.3-15.9 HE21 GLN 101 - QB ALA 416 far 0 100 0 - 9.6-33.6 Violated in 3 structures by 2.47 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 2.7-3.0 1294=94, 533/981=47...(13) H ALA 61 - QB ALA 116 far 2 90 3 - 4.4-22.3 H ALA 61 - QB ALA 416 far 0 90 0 - 5.0-30.6 H ALA 117 - QB ALA 416 far 0 95 0 - 7.4-31.0 H GLU 90 - QB ALA 416 far 0 68 0 - 7.6-28.4 H GLY 94 - QB ALA 116 far 0 100 0 - 8.8-15.5 H GLU 90 - QB ALA 116 far 0 68 0 - 9.1-14.2 H GLY 94 - QB ALA 416 far 0 100 0 - 9.7-30.8 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 3 assignments used, quality = 0.88: H VAL 119 + QB ALA 116 OK 88 100 100 88 4.1-5.0 584/2.1=49, 582/162=31...(8) H GLN 91 - QB ALA 416 far 0 96 0 - 8.3-28.1 H GLN 91 - QB ALA 116 far 0 96 0 - 9.5-15.0 Violated in 20 structures by 0.76 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 3.7-21.3 889/1619=81, 885/8139=80...(13) H LEU 62 - QB ALA 416 far 15 100 15 - 4.0-29.0 H GLN 64 - QB ALA 116 far 0 93 0 - 6.6-22.8 H LEU 93 - QB ALA 116 far 0 85 0 - 7.0-14.7 H GLN 64 - QB ALA 416 far 0 93 0 - 7.1-27.0 H LEU 93 - QB ALA 416 far 0 85 0 - 8.6-29.1 Violated in 3 structures by 2.34 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 99 100 100 99 2.0-2.2 981=88, 533/1294=39...(17) H GLN 59 + QB ALA 116 OK 75 92 85 96 2.0-21.6 3.2/8137=30, 840=29...(19) H GLN 59 - QB ALA 416 far 14 92 15 - 2.6-32.4 H LEU 89 - QB ALA 416 far 0 100 0 - 6.1-27.7 H LEU 89 - QB ALA 116 far 0 100 0 - 7.5-16.1 H GLN 101 - QB ALA 116 far 0 99 0 - 8.0-13.8 H GLY 127 - QB ALA 116 far 0 92 0 - 8.4-18.3 H ALA 116 - QB ALA 416 far 0 100 0 - 8.5-29.2 H LEU 68 - QB ALA 116 far 0 99 0 - 9.1-21.9 H GLN 101 - QB ALA 416 far 0 99 0 - 9.7-32.8 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 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.1-6.0 1271=97, 3.0/3842=81...(13) H GLY 110 - QB ALA 116 far 0 96 0 - 7.9-9.8 H VAL 88 - QB ALA 416 far 0 60 0 - 8.2-25.8 H VAL 88 - QB ALA 116 far 0 60 0 - 8.4-16.5 H GLU 113 - QB ALA 416 far 0 100 0 - 8.4-25.4 Violated in 14 structures by 0.27 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 3.1-5.4 2.2/244=73, 233=73...(15) QE TYR 52 - QB ALA 361 far 0 76 0 - 7.3-19.2 Violated in 19 structures by 0.43 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 2.1-4.0 244=77, 2.2/233=70...(14) QD TYR 52 - QB ALA 361 far 0 81 0 - 7.3-18.5 Violated in 2 structures by 0.04 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 94 100 95 99 2.0-11.8 158=64, 2.2/171=46...(17) QD PHE 50 + QB ALA 61 OK 78 78 100 99 3.3-4.2 2.2/266=69, 277=68...(12) QE PHE 92 - QB ALA 361 far 5 100 5 - 3.3-16.6 HD2 HIS 51 - QB ALA 61 far 5 98 5 - 4.2-7.5 HD2 HIS 51 - QB ALA 361 far 0 98 0 - 7.5-33.1 QD PHE 50 - QB ALA 361 far 0 78 0 - 9.4-14.6 Violated in 2 structures by 0.02 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.68: QE PHE 50 + QB ALA 61 OK 68 68 100 99 1.7-2.3 266=65, 2.2/277=58...(14) QE PHE 50 - QB ALA 361 far 0 68 0 - 9.2-15.1 Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 5.5-7.6 H GLU 67 - QB ALA 61 far 0 93 0 - 6.5-8.7 H ILE 100 - QB ALA 61 far 0 96 0 - 8.4-13.5 Violated in 20 structures by 2.94 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.88: H ALA 61 + QB ALA 61 OK 88 89 100 99 2.1-2.3 3.1=91, 177/882=40...(13) H GLU 114 - QB ALA 361 far 0 76 0 - 8.7-25.7 H GLU 114 - QB ALA 61 far 0 76 0 - 8.9-22.1 H ALA 61 - QB ALA 361 far 0 89 0 - 9.4-29.5 H LEU 118 - QB ALA 61 far 0 65 0 - 9.4-18.1 H LEU 118 - QB ALA 361 far 0 65 0 - 9.7-30.2 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 4 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.3-2.9 882=99, 177/892=54...(19) H GLN 64 + QB ALA 61 OK 43 100 68 64 4.3-4.9 2255/2.1=25, 80/277=20...(9) H LEU 93 - QB ALA 61 far 0 98 0 - 5.5-11.1 H LEU 93 - QB ALA 361 far 0 98 0 - 6.7-31.2 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 3 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 99 4.0-4.6 172/892=71, 2256/2.1=59...(9) H CYS 69 - QB ALA 61 far 0 100 0 - 8.0-10.5 H GLU 60 - QB ALA 361 far 0 95 0 - 8.2-30.7 Violated in 20 structures by 0.33 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 2 out of 5 assignments used, quality = 0.96: H GLN 59 + QB ALA 61 OK 82 83 100 100 3.9-5.0 3.6/1605=69, 162/892=52...(15) H GLU 53 + QB ALA 61 OK 75 78 100 96 2.1-3.1 4.8/244=52, 4.0/1602=44...(8) H GLN 101 - QB ALA 61 far 0 65 0 - 8.0-11.5 H GLN 59 - QB ALA 361 far 0 83 0 - 8.1-30.8 H GLU 53 - QB ALA 361 far 0 78 0 - 8.4-32.5 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 3 out of 8 assignments used, quality = 0.96: QD PHE 92 + QG2 ILE 100 OK 83 99 85 98 3.4-7.1 148/1609=77, 153/3465=60...(20) H LEU 96 + QG2 ILE 100 OK 71 98 73 100 5.0-6.9 1188/1609=79...(13) HE22 GLN 59 + QG2 ILE 100 OK 26 96 35 79 5.1-13.7 1.7/851=72, 857/2270=10...(7) HE22 GLN 107 - QG2 ILE 100 poor 15 68 23 - 4.5-9.8 H LEU 96 - QG2 ILE 400 far 7 98 8 - 5.9-36.7 HE22 GLN 59 - QG2 ILE 400 far 5 96 5 - 4.6-32.2 QD PHE 92 - QG2 ILE 400 far 0 99 0 - 8.3-18.0 HE22 GLN 107 - QG2 ILE 400 far 0 68 0 - 9.7-28.3 Violated in 6 structures by 0.19 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 7 assignments used, quality = 0.99: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.7-3.9 4.1=83, 235/2.1=59...(33) H ARG 103 + QG2 ILE 100 OK 83 89 98 96 3.6-4.4 486/1676=38, 238/3.2=30...(20) H ILE 100 - QG2 ILE 400 far 2 96 3 - 3.9-38.2 H ARG 103 - QG2 ILE 400 far 0 89 0 - 5.6-35.5 QE PHE 47 - QG2 ILE 100 far 0 100 0 - 8.3-12.3 H GLU 67 - QG2 ILE 100 far 0 93 0 - 9.3-18.4 QE PHE 47 - QG2 ILE 400 far 0 100 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 3 out of 10 assignments used, quality = 0.91: HE21 GLN 101 + QG2 ILE 100 OK 75 89 85 100 4.4-7.8 1201/1609=62...(15) H LEU 122 + QG2 ILE 100 OK 48 99 63 78 3.8-9.7 1328/1610=44...(7) HE21 GLN 59 + QG2 ILE 100 OK 27 83 38 88 5.2-13.9 851=83, 1.7/1673=13...(6) H ALA 95 - QG2 ILE 100 far 11 73 15 - 6.2-8.2 HE21 GLN 101 - QG2 ILE 400 far 9 89 10 - 3.1-37.5 H LEU 122 - QG2 ILE 400 far 5 99 5 - 4.6-36.3 HE21 GLN 59 - QG2 ILE 400 far 4 83 5 - 5.1-32.7 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.0-35.6 H GLY 57 - QG2 ILE 100 far 0 78 0 - 7.7-13.1 H GLY 57 - QG2 ILE 400 far 0 78 0 - 7.9-35.5 Violated in 5 structures by 0.06 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 9 assignments used, quality = 0.92: H VAL 104 + QG2 ILE 100 OK 92 99 95 99 2.5-5.1 737/3.2=67, 725/1609=60...(16) H GLY 121 - QG2 ILE 100 poor 19 99 25 76 4.7-10.8 1321/1610=50...(6) H VAL 104 - QG2 ILE 400 far 5 99 5 - 5.5-33.5 H GLY 121 - QG2 ILE 400 far 2 99 3 - 5.6-34.7 H ALA 115 - QG2 ILE 100 far 2 65 3 - 5.8-12.9 H ARG 124 - QG2 ILE 400 far 0 63 0 - 6.0-38.4 H ARG 124 - QG2 ILE 100 far 0 63 0 - 6.1-11.8 H ALA 115 - QG2 ILE 400 far 0 65 0 - 8.6-28.2 H GLU 41 - QG2 ILE 400 far 0 97 0 - 8.7-23.8 Violated in 2 structures by 0.06 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 2.2-4.0 1136/2.1=80, 4.3=73...(27) H ALA 116 - QG2 ILE 100 poor 10 100 23 44 5.0-11.8 165/851=10, 1691/1681=9...(10) H GLN 59 - QG2 ILE 100 far 6 83 8 - 5.1-14.0 H GLN 101 - QG2 ILE 400 far 2 95 3 - 4.9-36.7 H GLN 59 - QG2 ILE 400 far 0 83 0 - 6.0-32.3 H LEU 89 - QG2 ILE 100 far 0 100 0 - 7.1-11.0 H ALA 116 - QG2 ILE 400 far 0 100 0 - 8.3-29.8 H GLY 127 - QG2 ILE 100 far 0 83 0 - 8.8-16.2 Violated in 1 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.85: QD2 LEU 62 + QB ALA 115 OK 85 100 85 100 2.3-13.2 166/1688=62, 147/1687=58...(22) QD1 LEU 73 - QB ALA 115 far 17 100 18 - 5.4-13.6 QD2 LEU 62 - QB ALA 415 far 15 100 15 - 2.9-04.4 QD1 LEU 73 - QB ALA 415 far 0 100 0 - 6.6-99.9 Violated in 4 structures by 1.19 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.53: QD1 LEU 96 + QB ALA 115 OK 53 81 75 88 3.3-12.9 165/1688=46, 148/1687=36...(11) QD1 LEU 96 - QB ALA 415 far 4 81 5 - 4.6-07.9 Violated in 17 structures by 1.49 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 12 assignments used, quality = 0.00: QD2 LEU 89 - QB ALA 115 poor 13 65 35 57 1.6-12.3 1287/3.1=33...(7) QD2 LEU 89 - QB ALA 415 far 7 65 10 - 1.7-08.5 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 4.6-14.2 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.0-13.2 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 5.0-03.8 QD1 LEU 84 - QB ALA 415 far 0 71 0 - 5.4-01.2 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 5.8-10.6 HG LEU 73 - QB ALA 115 far 0 65 0 - 6.6-16.9 QD1 LEU 87 - QB ALA 415 far 0 71 0 - 7.5-02.7 HG LEU 73 - QB ALA 415 far 0 65 0 - 9.0-21.1 Violated in 12 structures by 1.08 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 4 out of 22 assignments used, quality = 0.93: QD2 LEU 118 + QB ALA 115 OK 75 81 98 95 1.8-3.8 ~3942=27, 3884/2.1=23...(25) QQG VAL 104 + QB ALA 115 OK 45 78 93 62 1.6-5.3 3580/1688=17...(12) QG1 VAL 88 + QB ALA 115 OK 32 95 48 71 3.6-13.6 8193/1679=33...(8) QG2 ILE 100 + QB ALA 115 OK 24 99 60 40 3.0-9.0 1609/1679=21...(8) QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.0-10.3 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.1-7.5 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 5.1-04.1 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 5.2-10.7 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 5.2-08.1 QG1 VAL 77 - QB ALA 115 far 0 98 0 - 5.5-21.3 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.7-12.7 QQG VAL 104 - QB ALA 415 far 0 78 0 - 6.0-93.9 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 6.9-02.2 QG2 VAL 77 - QB ALA 415 far 0 99 0 - 6.9-01.1 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 7.0-10.6 QG2 VAL 77 - QB ALA 115 far 0 99 0 - 7.1-19.3 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.1-9.4 QG1 VAL 77 - QB ALA 415 far 0 98 0 - 7.3-02.6 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 7.9-31.3 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 9.0-05.3 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 22 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.6-4.0 2.3/3686=56, 2.3/1684=54...(17) HG LEU 89 + QB ALA 115 OK 22 89 28 89 2.2-14.5 2.1/1680=84, ~1287=28 HG LEU 89 - QB ALA 415 far 9 89 10 - 2.3-29.3 HG3 ARG 103 - QB ALA 115 far 7 100 8 - 3.8-10.0 QB LEU 84 - QB ALA 415 far 5 99 5 - 3.6-10.7 QB LEU 84 - QB ALA 115 lone 4 99 25 14 4.7-14.7 2998/1681=7, 2939/1678=4...(4) HB2 LEU 62 - QB ALA 115 far 2 100 3 - 5.0-18.7 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 5.3-9.1 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 5.5-25.5 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 5.9-12.7 QE MET 83 - QB ALA 115 far 0 71 0 - 6.5-14.0 QE MET 83 - QB ALA 415 far 0 71 0 - 7.1-00.1 HG2 ARG 70 - QB ALA 115 far 0 100 0 - 7.7-21.9 QD LYS 80 - QB ALA 115 far 0 99 0 - 7.9-17.9 HG2 ARG 78 - QB ALA 115 far 0 83 0 - 8.1-22.8 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.8-12.3 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 9.2-23.8 HG2 ARG 70 - QB ALA 415 far 0 100 0 - 9.7-23.7 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 9.8-23.4 HG2 ARG 78 - QB ALA 415 far 0 83 0 - 9.8-18.5 Violated in 1 structures by 0.02 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 3 out of 16 assignments used, quality = 0.98: HB3 PRO 112 + QB ALA 115 OK 79 100 93 86 3.9-5.2 2.3/3742=45, ~3804=22...(9) HB3 PRO 109 + QB ALA 115 OK 71 73 98 100 2.2-4.0 1.8/1684=57, 2.3/1682=48...(18) HG LEU 118 + QB ALA 115 OK 70 73 100 95 2.5-3.3 3888/2.1=33, ~3942=33...(16) HB3 ARG 103 - QB ALA 115 poor 20 99 20 - 3.5-8.0 HB2 LEU 93 - QB ALA 115 far 2 83 3 - 4.5-9.5 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.6-6.7 HB3 GLU 113 - QB ALA 415 far 0 99 0 - 6.1-24.0 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.6-14.9 HB2 LEU 93 - QB ALA 415 far 0 83 0 - 6.6-29.3 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.0-06.5 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.2-9.9 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 7.5-19.9 HB2 ARG 74 - QB ALA 415 far 0 97 0 - 8.3-21.9 HB2 ARG 74 - QB ALA 115 far 0 97 0 - 8.4-21.6 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 9.4-24.4 HB3 GLU 81 - QB ALA 415 far 0 60 0 - 9.6-27.5 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 24 assignments used, quality = 0.94: HB2 PRO 109 + QB ALA 115 OK 94 100 95 100 1.9-4.7 1.8/3686=58, 3704/3.1=50...(18) HB VAL 104 - QB ALA 115 poor 19 60 83 39 1.8-7.2 1.9/1681=20...(4) HG LEU 93 - QB ALA 115 far 17 100 18 - 3.7-9.0 HB2 ARG 103 - QB ALA 115 lone 4 100 30 12 3.8-7.9 4.7/1690=5, 3543/1681=4...(4) QG PRO 75 - QB ALA 415 far 0 99 0 - 5.1-08.4 QB GLU 76 - QB ALA 415 far 0 100 0 - 5.2-09.6 QG PRO 75 - QB ALA 115 far 0 99 0 - 5.4-19.2 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.6-6.1 QB GLN 82 - QB ALA 415 far 0 100 0 - 6.1-09.6 QB ARG 70 - QB ALA 115 far 0 90 0 - 6.1-18.3 HB2 GLU 113 - QB ALA 415 far 0 78 0 - 6.1-23.0 QB GLN 82 - QB ALA 115 far 0 100 0 - 6.2-14.7 HG LEU 93 - QB ALA 415 far 0 100 0 - 7.0-27.7 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 7.1-19.5 QB GLU 54 - QB ALA 415 far 0 76 0 - 7.7-20.2 QB GLU 76 - QB ALA 115 far 0 100 0 - 7.9-21.3 QB ARG 70 - QB ALA 415 far 0 90 0 - 8.2-09.0 HB VAL 104 - QB ALA 415 far 0 60 0 - 8.3-26.8 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 8.9-36.4 HB2 GLU 81 - QB ALA 415 far 0 85 0 - 8.9-27.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.1-11.4 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 9.4-29.3 HB3 PRO 126 - QB ALA 115 far 0 95 0 - 9.4-20.3 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.8-21.6 Violated in 16 structures by 0.36 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 4 out of 18 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 99 100 100 99 3.8-4.4 3859/3.1=50, 5.0=34...(20) HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 1.5-4.0 1.8/1682=54, 2.3/3686=51...(15) HB2 LEU 118 + QB ALA 115 OK 80 100 93 87 3.4-5.0 3.2/1681=24, 8118/2.1=22...(15) HB2 PRO 112 + QB ALA 115 OK 71 85 93 91 4.1-5.7 2.3/3742=45...(12) QB GLU 85 - QB ALA 115 far 15 99 15 - 3.2-11.3 QB GLU 85 - QB ALA 415 far 5 99 5 - 4.5-12.4 QB PRO 75 - QB ALA 415 far 2 63 3 - 4.8-08.5 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.2-7.9 QB GLU 114 - QB ALA 415 far 0 100 0 - 5.4-11.3 QB GLN 59 - QB ALA 115 far 0 99 0 - 6.1-18.8 QB GLN 59 - QB ALA 415 far 0 99 0 - 6.2-15.4 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.4-12.3 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 6.5-12.9 QB PRO 75 - QB ALA 115 far 0 63 0 - 6.9-20.7 QG GLU 90 - QB ALA 415 far 0 76 0 - 7.3-13.5 QB GLU 67 - QB ALA 115 far 0 100 0 - 7.7-19.3 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 8.5-33.2 QB GLN 105 - QB ALA 415 far 0 78 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.91: HD2 PRO 109 + QB ALA 115 OK 91 93 98 100 2.9-5.9 3.0/3686=70, 2.3/1682=69...(16) HA MET 83 - QB ALA 115 far 0 92 0 - 7.8-13.4 HA MET 83 - QB ALA 415 far 0 92 0 - 7.8-21.6 Violated in 5 structures by 0.14 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 7 assignments used, quality = 0.80: QD PHE 92 + QB ALA 115 OK 80 100 83 97 2.8-11.9 2.2/1688=65, 145=47...(18) HE22 GLN 107 - QB ALA 115 poor 10 78 43 31 1.9-7.0 1244/1681=10, 503/2.1=8...(6) QD PHE 92 - QB ALA 415 far 5 100 5 - 4.0-13.5 HE22 GLN 59 - QB ALA 415 far 5 99 5 - 4.8-29.3 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 5.6-19.9 H LEU 96 - QB ALA 115 far 0 95 0 - 7.7-12.3 H LEU 96 - QB ALA 415 far 0 95 0 - 8.7-31.7 Violated in 16 structures by 1.24 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.89: QE PHE 92 + QB ALA 115 OK 89 100 90 99 1.9-11.8 2.2/1687=62, 180=51...(16) QE PHE 92 - QB ALA 415 far 5 100 5 - 2.7-14.0 QD PHE 50 - QB ALA 115 far 0 71 0 - 8.9-15.3 QD PHE 50 - QB ALA 415 far 0 71 0 - 9.5-12.1 Violated in 7 structures by 0.85 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.99: H GLU 114 + QB ALA 115 OK 95 97 100 99 3.9-4.4 534/3.1=72, 1277/5.0=42...(16) H LEU 118 + QB ALA 115 OK 79 92 100 86 3.7-4.4 574/1295=58, 586/2.1=37...(6) H GLU 114 - QB ALA 415 far 0 97 0 - 6.8-23.7 H ALA 61 - QB ALA 115 far 0 60 0 - 8.1-19.6 H ARG 123 - QB ALA 115 far 0 93 0 - 8.7-10.7 H ALA 61 - QB ALA 415 far 0 60 0 - 8.7-27.5 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 2.0-2.2 3.1=100 H VAL 104 - QB ALA 115 poor 17 97 40 45 3.0-6.8 3356/1679=16...(11) H GLY 121 - QB ALA 115 far 0 97 0 - 6.8-7.8 H GLY 128 - QB ALA 115 far 0 92 0 - 7.2-17.6 H ARG 70 - QB ALA 115 far 0 99 0 - 7.7-18.6 H ALA 115 - QB ALA 415 far 0 99 0 - 8.8-24.2 H ARG 70 - QB ALA 415 far 0 99 0 - 9.0-20.5 H VAL 104 - QB ALA 415 far 0 97 0 - 9.3-28.6 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 10 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.4-3.0 982=76, 565/3.1=54...(19) H LEU 89 - QB ALA 415 far 5 100 5 - 4.5-26.5 H LEU 89 - QB ALA 115 far 0 100 0 - 4.9-14.0 H GLN 59 - QB ALA 115 far 0 95 0 - 6.5-19.3 H GLN 101 - QB ALA 115 far 0 99 0 - 6.6-11.4 H GLN 59 - QB ALA 415 far 0 95 0 - 7.5-29.2 H GLY 127 - QB ALA 115 far 0 95 0 - 8.2-18.7 H GLN 101 - QB ALA 415 far 0 99 0 - 8.7-31.7 H LEU 68 - QB ALA 115 far 0 97 0 - 9.5-18.5 H ALA 116 - QB ALA 415 far 0 100 0 - 9.8-25.8 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 3.6-4.8 564/3.1=79, 544/1691=63...(16) H GLY 110 + QB ALA 115 OK 85 90 95 99 3.7-6.4 4.3/3686=64, 537/1263=61...(9) H VAL 88 - QB ALA 115 far 7 71 10 - 6.0-14.1 H VAL 88 - QB ALA 415 far 4 71 5 - 6.0-24.7 H GLU 113 - QB ALA 415 far 0 99 0 - 8.0-22.2 H GLY 110 - QB ALA 415 far 0 90 0 - 9.5-24.6 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 11 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 99 4.3-4.6 533/1695=76, 983=59...(12) H GLY 127 - QB ALA 117 far 8 81 10 - 3.5-17.0 H LEU 68 - QB ALA 63 far 2 64 3 - 5.3-7.8 H GLN 59 - QB ALA 63 far 0 45 0 - 5.5-7.0 H ALA 116 - QB ALA 63 far 0 63 0 - 5.8-24.0 H GLN 59 - QB ALA 117 far 0 81 0 - 6.2-22.4 H GLN 59 - QB ALA 417 far 0 81 0 - 6.3-34.3 H ALA 116 - QB ALA 417 far 0 100 0 - 7.2-30.9 H ALA 116 - QB ALA 363 far 0 63 0 - 7.4-27.2 H LEU 89 - QB ALA 63 far 0 64 0 - 9.0-19.1 H LEU 89 - QB ALA 417 far 0 100 0 - 9.4-27.1 Violated in 20 structures by 0.63 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 12 assignments used, quality = 0.89: H LEU 118 + QB ALA 117 OK 89 97 100 92 2.5-3.0 1304=79, 574/1695=61 H GLU 114 - QB ALA 117 far 0 93 0 - 5.2-6.7 H GLU 114 - QB ALA 63 far 0 55 0 - 5.3-26.1 H GLU 114 - QB ALA 417 far 0 93 0 - 5.8-28.9 H GLU 114 - QB ALA 363 far 0 55 0 - 6.1-26.9 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 7.3-12.0 H GLN 82 - QB ALA 363 far 0 62 0 - 8.2-21.9 H LEU 118 - QB ALA 363 far 0 59 0 - 8.8-29.6 H LEU 118 - QB ALA 63 far 0 59 0 - 9.4-22.7 H GLU 85 - QB ALA 63 far 0 31 0 - 9.6-19.2 H LEU 118 - QB ALA 417 far 0 97 0 - 9.6-33.2 H GLU 85 - QB ALA 417 far 0 60 0 - 9.9-25.5 Violated in 3 structures by 0.01 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 7 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 97 2.0-2.1 1296=91, 574/1694=41...(7) H ALA 61 - QB ALA 63 far 0 40 0 - 4.1-5.2 H ALA 117 - QB ALA 63 far 0 63 0 - 7.2-24.7 H ALA 117 - QB ALA 417 far 0 100 0 - 7.4-32.9 H ALA 117 - QB ALA 363 far 0 63 0 - 8.8-29.2 H ALA 61 - QB ALA 117 far 0 73 0 - 9.1-22.1 H ALA 61 - QB ALA 417 far 0 73 0 - 9.5-32.7 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 28 assignments used, quality = 0.31: HA GLU 113 + QB ALA 63 OK 31 87 70 51 2.5-26.6 4.0/3841=43, 391/3.0=8 HA GLU 113 - QB ALA 363 far 13 87 15 - 4.1-25.6 QA GLY 128 - QB ALA 117 far 6 43 15 - 2.9-17.3 HA GLU 113 - QB ALA 417 far 2 49 5 - 4.7-29.3 HA GLU 113 - QB ALA 117 far 1 49 3 - 5.7-7.5 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.1-7.5 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 6.3-23.6 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 6.4-15.3 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.6-8.1 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 6.8-10.1 HD3 PRO 112 - QB ALA 363 far 0 97 0 - 6.9-22.9 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 7.1-20.5 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.5-10.1 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 7.6-35.9 HA GLU 54 - QB ALA 417 far 0 54 0 - 8.0-36.1 HA GLU 81 - QB ALA 63 far 0 89 0 - 8.1-20.5 HA GLU 81 - QB ALA 363 far 0 89 0 - 8.3-23.7 HA2 GLY 110 - QB ALA 63 far 0 100 0 - 8.6-27.1 HA ARG 66 - QB ALA 417 far 0 52 0 - 8.8-25.6 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.9-28.7 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 9.0-24.8 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.1-10.5 QA GLY 128 - QB ALA 363 far 0 78 0 - 9.3-16.3 QA GLY 128 - QB ALA 63 far 0 78 0 - 9.5-28.1 HA GLU 54 - QB ALA 363 far 0 92 0 - 9.6-31.5 HD2 PRO 97 - QB ALA 417 far 0 64 0 - 9.6-33.9 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 9.6-15.9 HA VAL 104 - QB ALA 63 far 0 85 0 - 9.9-17.8 Violated in 19 structures by 3.85 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 2 out of 8 assignments used, quality = 1.00: H GLN 64 + QB ALA 63 OK 98 99 100 99 2.4-3.1 911=88, 180/3.0=43...(14) H LEU 62 + QB ALA 63 OK 74 92 100 81 3.9-4.4 176/3.0=40, 876/2.1=25...(10) H LEU 62 - QB ALA 417 far 0 54 0 - 8.4-31.1 H LEU 62 - QB ALA 117 far 0 54 0 - 8.7-21.8 H GLN 64 - QB ALA 417 far 0 62 0 - 8.9-29.2 HE1 HIS 51 - QB ALA 417 far 0 41 0 - 9.1-33.1 H LEU 93 - QB ALA 63 far 0 100 0 - 9.4-16.6 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 9.7-29.3 Violated in 4 structures by 0.01 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.88: H LEU 65 + QB ALA 63 OK 79 81 100 98 4.3-5.1 934=75, 4.6/911=48...(12) H ARG 66 + QB ALA 63 OK 41 68 70 86 4.7-6.2 2319/2.1=50, 4.6/934=40...(9) H ARG 66 - QB ALA 417 far 0 36 0 - 8.6-27.2 H LEU 65 - QB ALA 417 far 0 45 0 - 9.9-27.6 Violated in 20 structures by 0.44 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 8 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 66 73 100 89 2.0-2.2 3.0=71, 180/911=29...(7) H ALA 117 + QB ALA 117 OK 53 61 100 86 2.0-2.1 1296=68, 574/3.7=30...(6) H ALA 63 - QB ALA 417 far 0 40 0 - 7.1-30.7 H ALA 117 - QB ALA 63 far 0 99 0 - 7.2-24.7 H ALA 117 - QB ALA 417 far 0 61 0 - 7.4-32.9 H HIS 51 - QB ALA 63 far 0 65 0 - 8.7-10.6 H ALA 63 - QB ALA 117 far 0 40 0 - 8.8-23.5 H ALA 117 - QB ALA 363 far 0 99 0 - 8.8-29.2 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - QB ALA 355 far 0 68 0 - 8.2-16.7 Violated in 20 structures by 53.13 A. Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.3-2.9 817=97, 153/3.0=48...(9) H HIS 51 - QB ALA 355 far 5 99 5 - 4.2-34.9 H ALA 63 - QB ALA 355 far 0 97 0 - 6.8-32.8 H HIS 51 - QB ALA 55 far 0 99 0 - 7.7-9.7 H THR 56 - QB ALA 355 far 0 100 0 - 8.1-37.2 H ALA 63 - QB ALA 55 far 0 97 0 - 9.0-11.2 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 = 0.93: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.3 3.0=100 H GLU 54 + QB ALA 55 OK 62 90 100 69 4.4-4.5 4.6/1709=26, ~2117=17...(9) H GLU 53 - QB ALA 55 far 0 65 0 - 4.9-5.9 H GLU 53 - QB ALA 355 far 0 65 0 - 8.3-36.5 H GLU 54 - QB ALA 355 far 0 90 0 - 9.4-40.0 H ALA 55 - QB ALA 355 far 0 81 0 - 9.8-39.0 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 4 assignments used, quality = 0.84: HB2 GLU 53 + QB ALA 55 OK 84 97 100 87 2.6-4.1 2.5/1710=62...(7) HB3 PRO 98 - QB ALA 55 far 0 71 0 - 6.1-18.0 HB2 GLU 53 - QB ALA 355 far 0 97 0 - 7.9-38.7 HB3 GLN 101 - QB ALA 55 far 0 95 0 - 8.9-16.2 Violated in 18 structures by 0.28 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.98: QG GLU 53 + QB ALA 55 OK 98 99 100 99 3.5-4.8 2077=90, 2.5/1709=60...(12) HB2 GLU 60 - QB ALA 355 far 4 85 5 - 3.3-36.2 HB2 GLU 60 - QB ALA 55 far 4 85 5 - 4.7-7.7 QG GLU 53 - QB ALA 355 far 0 99 0 - 6.1-21.9 HB3 GLN 64 - QB ALA 355 far 0 100 0 - 9.3-30.1 HB3 GLN 64 - QB ALA 55 far 0 100 0 - 9.4-10.6 Violated in 20 structures by 0.98 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.77: QD2 LEU 65 + QB ALA 95 OK 77 99 78 100 2.2-6.2 2.1/1712=77, 8295=75...(12) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 9.1-08.9 HG2 ARG 44 - QB ALA 395 far 0 95 0 - 9.8-28.7 HG2 ARG 44 - QB ALA 95 far 0 95 0 - 10.0-15.1 Violated in 19 structures by 0.93 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 10 assignments used, quality = 0.56: QD1 LEU 65 + QB ALA 95 OK 56 98 58 99 2.4-6.2 2.1/1711=65, 284/278=61...(11) QD2 LEU 89 - QB ALA 395 far 2 71 3 - 4.9-13.9 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 5.9-9.3 QD1 LEU 87 - QB ALA 395 far 0 76 0 - 5.9-08.0 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 6.7-11.5 HG LEU 73 - QB ALA 95 far 0 60 0 - 8.3-16.5 QD1 LEU 65 - QB ALA 395 far 0 98 0 - 8.5-08.9 QD1 LEU 84 - QB ALA 395 far 0 76 0 - 9.6-06.2 QD1 LEU 84 - QB ALA 95 far 0 76 0 - 9.9-16.7 Violated in 19 structures by 1.36 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 1.6-2.9 2.3/246=64, 2059=61...(8) QB TYR 52 - QB ALA 395 far 5 100 5 - 4.1-20.6 HD3 ARG 78 - QB ALA 395 far 0 89 0 - 6.8-24.5 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 6.9-34.7 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 0 out of 5 assignments used, quality = 0.00: HB2 PHE 50 - QB ALA 95 far 17 97 18 - 3.9-7.8 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 7.1-11.8 QD ARG 103 - QB ALA 395 far 0 68 0 - 7.4-21.1 HD2 ARG 108 - QB ALA 395 far 0 100 0 - 8.3-24.2 QD ARG 103 - QB ALA 95 far 0 68 0 - 9.2-12.8 Violated in 19 structures by 1.98 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 1 out of 15 assignments used, quality = 0.98: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 3.8-5.0 3.5/1111=79, 4.8=74...(13) HD2 PRO 97 - QB ALA 95 poor 20 81 28 88 5.2-6.4 1751/3311=54...(8) HA LEU 62 - QB ALA 95 far 5 90 5 - 5.1-8.9 HD3 PRO 58 - QB ALA 95 far 4 87 5 - 5.3-10.0 HD3 PRO 58 - QB ALA 395 far 2 87 3 - 5.8-35.0 HD2 PRO 97 - QB ALA 395 far 2 81 3 - 5.0-39.0 HA3 GLY 94 - QB ALA 395 far 0 98 0 - 6.5-38.4 HA VAL 104 - QB ALA 95 far 0 100 0 - 7.3-12.5 HA ARG 66 - QB ALA 95 far 0 100 0 - 7.7-12.5 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 7.7-27.3 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 8.3-18.5 HA GLU 113 - QB ALA 395 far 0 100 0 - 8.4-29.1 HA VAL 104 - QB ALA 395 far 0 100 0 - 8.8-32.2 HD2 PRO 126 - QB ALA 395 far 0 71 0 - 8.8-38.3 HA GLU 113 - QB ALA 95 far 0 100 0 - 10.0-20.6 Violated in 19 structures by 0.44 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.55: HA PHE 92 + QB ALA 95 OK 55 63 90 97 2.9-7.8 3232=43, 8288/1712=42...(15) HA PHE 92 - QB ALA 395 far 3 63 5 - 1.9-34.1 HA GLU 90 - QB ALA 95 far 2 89 3 - 5.0-10.0 HA GLU 90 - QB ALA 395 far 0 89 0 - 6.6-35.6 HA ILE 100 - QB ALA 395 far 0 97 0 - 9.4-36.9 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.6-10.4 HB3 SER 111 - QB ALA 395 far 0 65 0 - 9.7-25.7 Violated in 10 structures by 0.51 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 1 out of 9 assignments used, quality = 0.73: HA TYR 52 + QB ALA 95 OK 73 73 100 99 3.1-4.0 2.5/1713=78, 2.9/1727=72...(8) HA PHE 50 - QB ALA 95 far 9 90 10 - 4.9-6.8 HA TYR 52 - QB ALA 395 far 2 73 3 - 5.6-34.8 HA ALA 102 - QB ALA 395 far 0 99 0 - 5.9-36.8 HA ALA 102 - QB ALA 95 far 0 99 0 - 7.8-12.6 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 8.6-26.7 HA GLN 64 - QB ALA 95 far 0 100 0 - 8.7-12.4 HA ALA 63 - QB ALA 95 far 0 73 0 - 9.1-12.5 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 9.4-19.7 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.91: HA HIS 51 + QB ALA 95 OK 91 100 100 91 1.7-3.3 3.0/8174=54, 151/1727=53...(5) HA HIS 51 - QB ALA 395 far 0 100 0 - 7.7-34.7 Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.33: HE22 GLN 91 + QB ALA 95 OK 33 99 40 83 3.3-9.9 446/1111=44, 1.7/1720=37...(5) HE22 GLN 91 - QB ALA 395 far 5 99 5 - 2.4-32.7 Violated in 18 structures by 2.07 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.53: HE22 GLN 101 + QB ALA 95 OK 33 93 43 82 3.6-7.4 447/1111=38, 433/1725=34...(6) HE21 GLN 91 + QB ALA 95 OK 30 65 50 91 2.6-9.4 1.7/1719=74, ~446=31...(7) HE22 GLN 105 - QB ALA 395 far 5 100 5 - 3.6-34.9 HE21 GLN 91 - QB ALA 395 far 3 65 5 - 3.5-33.4 HE22 GLN 105 - QB ALA 95 far 2 100 3 - 5.0-13.2 HE22 GLN 101 - QB ALA 395 far 2 93 3 - 4.5-39.1 Violated in 16 structures by 0.73 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 96 98 100 98 2.3-3.6 3.7=82, 445/1111=57...(12) QD PHE 92 + QB ALA 95 OK 51 68 78 96 3.8-7.8 2.2/160=47, 3.7/1716=42...(13) QD PHE 92 - QB ALA 395 far 3 68 5 - 2.9-18.9 H LEU 96 - QB ALA 395 far 0 98 0 - 5.6-37.9 HE22 GLN 59 - QB ALA 395 far 0 57 0 - 8.9-32.7 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 8.9-12.3 Violated in 2 structures by 0.01 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.77: QD PHE 50 + QB ALA 95 OK 77 100 78 100 2.8-5.3 278=97, 2.2/1723=50...(12) HD2 HIS 51 - QB ALA 95 far 15 97 15 - 4.6-6.0 QE PHE 92 - QB ALA 95 far 6 78 8 - 4.5-8.8 QE PHE 92 - QB ALA 395 far 2 78 3 - 4.7-19.1 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 8.4-36.6 QD PHE 50 - QB ALA 395 far 0 100 0 - 8.6-17.6 Violated in 19 structures by 1.25 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 3.8-5.2 267=88, 2.2/278=85...(11) QE PHE 50 - QB ALA 395 far 0 89 0 - 7.3-18.1 Violated in 18 structures by 0.69 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 11 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.2-2.7 3.0=100 HE21 GLN 101 - QB ALA 95 far 5 99 5 - 4.1-8.1 HE21 GLN 101 - QB ALA 395 far 2 99 3 - 4.3-38.6 H GLY 57 - QB ALA 95 far 0 96 0 - 5.2-9.2 H GLY 57 - QB ALA 395 far 0 96 0 - 5.7-36.2 H ALA 95 - QB ALA 395 far 0 93 0 - 6.3-36.9 H PHE 47 - QB ALA 95 far 0 78 0 - 8.1-12.2 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 8.4-12.2 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 8.4-11.0 HE21 GLN 59 - QB ALA 395 far 0 97 0 - 8.8-33.2 H LEU 122 - QB ALA 395 far 0 89 0 - 9.6-36.7 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.9-4.8 1177=80, 423/1111=73...(14) H GLY 94 - QB ALA 395 far 5 99 5 - 5.2-36.1 H GLU 90 - QB ALA 95 far 0 81 0 - 6.5-10.2 H GLU 90 - QB ALA 395 far 0 81 0 - 6.8-33.7 H ALA 61 - QB ALA 95 far 0 81 0 - 6.9-9.1 H ALA 61 - QB ALA 395 far 0 81 0 - 8.9-32.5 Violated in 18 structures by 0.48 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.97: H LEU 93 + QB ALA 95 OK 91 96 95 100 4.9-6.8 3.6/1716=79, 3.0/3274=77...(16) HE1 HIS 51 + QB ALA 95 OK 70 96 85 87 3.5-8.0 5.3/8174=52, 5.3/2051=40...(4) H LEU 93 - QB ALA 395 far 5 96 5 - 4.6-34.4 H LEU 62 - QB ALA 95 far 2 68 3 - 6.3-8.9 H GLN 64 - QB ALA 95 far 0 89 0 - 7.4-10.6 H LEU 62 - QB ALA 395 far 0 68 0 - 9.6-31.3 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 9.7-38.8 Violated in 1 structures by 0.07 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.5-2.2 792=99, 151/1718=54...(13) H TYR 52 - QB ALA 395 far 0 100 0 - 5.9-35.3 Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.88: H PHE 92 + QB ALA 95 OK 88 98 90 100 4.3-7.6 2.9/1716=93...(15) H PHE 92 - QB ALA 395 far 5 98 5 - 2.9-32.9 Violated in 9 structures by 0.42 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 2 out of 11 assignments used, quality = 0.93: HB3 ARG 78 + QG2 VAL 77 OK 81 98 85 97 3.0-5.6 3.0/1730=51...(13) QG ARG 108 + QG2 VAL 77 OK 66 98 68 99 1.7-22.4 2.5/1733=49, 3629=43...(18) QG ARG 108 - QG2 VAL 377 far 15 98 15 - 2.1-10.5 ?HB3 LEU 73 - QG2 VAL 77 far 6 60 10 - 3.9-11.8 HB3 LYS 80 - QG2 VAL 77 far 2 81 3 - 3.1-10.4 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 6.0-13.7 HB2 ARG 44 - QG2 VAL 377 far 0 89 0 - 6.6-14.9 HB3 LYS 80 - QG2 VAL 377 far 0 81 0 - 6.9-18.8 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 8.3-19.4 QB ALA 117 - QG2 VAL 77 far 0 100 0 - 9.4-22.6 QB ALA 117 - QG2 VAL 377 far 0 100 0 - 9.5-05.3 Violated in 14 structures by 0.30 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 19 assignments used, quality = 0.67: HG2 ARG 78 + QG2 VAL 77 OK 67 85 88 90 1.9-4.6 1018/1737=28...(14) HB2 ARG 108 - QG2 VAL 77 far 16 93 18 - 1.6-26.4 QE MET 83 - QG2 VAL 77 poor 11 73 35 43 1.7-8.3 1643/2694=19, 996/1739=9...(7) HB2 ARG 108 - QG2 VAL 377 far 7 93 8 - 1.7-24.6 QB LEU 84 - QG2 VAL 377 far 5 99 5 - 3.7-04.6 QB LEU 84 - QG2 VAL 77 far 2 99 3 - 4.4-11.1 QD LYS 80 - QG2 VAL 77 far 2 99 3 - 4.4-9.7 ?HB3 LEU 73 - QG2 VAL 77 far 1 29 5 - 3.9-11.8 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 4.9-15.0 HG3 PRO 109 - QG2 VAL 377 far 0 100 0 - 6.3-23.1 HG3 PRO 109 - QG2 VAL 77 far 0 100 0 - 6.5-24.3 HG LEU 89 - QG2 VAL 377 far 0 87 0 - 6.7-20.8 HG LEU 89 - QG2 VAL 77 far 0 87 0 - 6.8-18.4 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.2-14.1 HB2 LEU 86 - QG2 VAL 377 far 0 92 0 - 7.3-15.5 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 7.3-06.6 QE MET 83 - QG2 VAL 377 far 0 73 0 - 8.2-98.7 HB2 LEU 45 - QG2 VAL 377 far 0 99 0 - 8.3-14.1 HG3 ARG 103 - QG2 VAL 377 far 0 99 0 - 9.8-22.7 Violated in 7 structures by 0.29 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 2 out of 14 assignments used, quality = 0.99: QB GLU 76 + QG2 VAL 77 OK 99 100 100 99 2.7-5.0 2.5/8159=55, 2.5/1736=47...(14) QG PRO 75 + QG2 VAL 77 OK 31 99 38 82 2.3-6.8 3.5/2694=41, 2.2/1735=29...(6) QB GLN 82 - QG2 VAL 77 poor 20 99 20 - 1.7-11.2 HB2 GLU 81 - QG2 VAL 77 far 4 81 5 - 1.8-11.6 QB GLN 82 - QG2 VAL 377 far 0 99 0 - 5.7-04.2 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 5.9-12.2 HB2 PRO 109 - QG2 VAL 377 far 0 100 0 - 6.3-24.9 HB2 PRO 109 - QG2 VAL 77 far 0 100 0 - 6.4-26.4 HB2 GLU 113 - QG2 VAL 77 far 0 73 0 - 6.7-25.2 HB VAL 104 - QG2 VAL 77 far 0 65 0 - 8.4-21.6 HB VAL 104 - QG2 VAL 377 far 0 65 0 - 8.5-19.7 HB2 GLU 81 - QG2 VAL 377 far 0 81 0 - 8.5-19.2 HG LEU 93 - QG2 VAL 377 far 0 100 0 - 9.0-19.3 HB2 GLU 113 - QG2 VAL 377 far 0 73 0 - 9.2-23.4 Violated in 12 structures by 0.23 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 8 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 9 95 10 - 2.4-10.2 HG3 GLU 81 - QG2 VAL 77 far 2 95 3 - 4.1-10.9 HG3 GLU 113 - QG2 VAL 77 far 0 89 0 - 5.4-24.6 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 7.7-18.1 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 8.5-18.9 HG3 GLU 41 - QG2 VAL 377 far 0 95 0 - 8.8-13.8 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 8.9-24.4 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.70: HD3 ARG 108 + QG2 VAL 77 OK 70 100 70 100 1.8-27.1 8201/2.1=68, 1.8/1734=68...(11) HD3 ARG 108 - QG2 VAL 377 far 15 100 15 - 2.6-24.5 HD3 ARG 70 - QG2 VAL 77 far 0 76 0 - 5.5-12.2 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 7.2-15.0 Violated in 10 structures by 3.59 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.65: HD2 ARG 108 + QG2 VAL 77 OK 65 100 65 100 2.1-25.8 1.8/1733=83, 3639=63...(12) HD2 ARG 108 - QG2 VAL 377 poor 20 100 20 - 3.0-25.1 HB2 PHE 47 - QG2 VAL 77 far 0 100 0 - 9.1-18.3 Violated in 11 structures by 3.51 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 2 out of 7 assignments used, quality = 0.86: HD2 PRO 75 + QG2 VAL 77 OK 82 99 83 100 3.6-7.8 3.6/2694=70...(10) HB3 SER 79 + QG2 VAL 77 OK 23 97 35 69 2.0-8.2 4.2/2766=48, 301/1738=30...(4) HB3 SER 111 - QG2 VAL 77 far 2 95 3 - 6.1-24.8 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 6.8-15.8 HB3 SER 111 - QG2 VAL 377 far 0 95 0 - 7.5-23.5 HA PRO 112 - QG2 VAL 77 far 0 65 0 - 8.8-22.1 HA PRO 112 - QG2 VAL 377 far 0 65 0 - 9.2-20.8 Violated in 6 structures by 0.11 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 3.7-4.8 3.5/1737=74, 3.0/1741=64...(10) HA LEU 86 - QG2 VAL 77 far 0 97 0 - 6.3-14.9 HA LEU 86 - QG2 VAL 377 far 0 97 0 - 7.4-16.9 HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 8.3-24.2 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 9.8-17.2 Violated in 16 structures by 0.18 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.4-2.1 1016/2.1=52, 3.9=51...(19) 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 8 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.7-3.4 1024/2.1=57, 295/1737=57...(17) H ARG 108 - QG2 VAL 77 far 9 73 13 - 3.7-24.1 H ARG 108 - QG2 VAL 377 far 6 73 8 - 4.1-23.9 H LEU 84 - QG2 VAL 77 far 0 99 0 - 5.3-10.5 H LEU 84 - QG2 VAL 377 far 0 99 0 - 5.8-18.0 H GLY 106 - QG2 VAL 377 far 0 68 0 - 6.9-19.9 H GLY 106 - QG2 VAL 77 far 0 68 0 - 8.7-24.8 H CYS 49 - QG2 VAL 377 far 0 95 0 - 9.0-16.1 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 2 assignments used, quality = 0.78: H ARG 74 + QG2 VAL 77 OK 78 98 80 99 3.6-9.7 1004=61, 3655/1734=56...(10) H ARG 48 - QG2 VAL 377 far 0 97 0 - 8.9-15.2 Violated in 9 structures by 0.72 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 2.5-4.4 294/1737=76, 3.0/1736=61...(14) Violated in 1 structures by 0.01 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 5 100 5 - 4.1-13.9 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 3 out of 15 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 97 98 100 99 1.9-3.2 3.2=88, 3.0/931=43...(21) QG2 ILE 100 + QD2 LEU 96 OK 92 97 95 100 1.5-6.3 3465=81, 1609/2.1=63...(34) QD1 LEU 93 + QD2 LEU 96 OK 23 73 40 78 3.5-7.9 ~3318=31, ~3265=20...(11) HB3 LEU 96 - QD2 LEU 396 far 7 98 8 - 2.4-38.4 QD1 LEU 93 - QD2 LEU 396 far 4 73 5 - 3.5-13.2 QG2 ILE 100 - QD2 LEU 396 far 2 97 3 - 3.9-14.1 QD1 LEU 118 - QD2 LEU 96 far 2 81 3 - 4.4-12.0 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 4.8-10.9 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 5.4-13.4 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 6.3-11.2 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 6.4-10.4 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 6.6-10.2 QD2 LEU 86 - QD2 LEU 396 far 0 81 0 - 8.2-08.4 QD2 LEU 86 - QD2 LEU 96 far 0 81 0 - 9.7-13.9 QG1 VAL 77 - QD2 LEU 96 far 0 99 0 - 9.8-21.6 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.85: QG1 VAL 119 + QD2 LEU 96 OK 85 100 85 100 1.7-9.4 3949=100, 3951/2.1=70...(18) QG1 VAL 119 - QD2 LEU 396 far 15 100 15 - 1.8-13.1 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 6.1-12.4 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 8.5-10.1 Violated in 12 structures by 1.05 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 11 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 0 98 0 - 4.8-8.7 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 4.8-38.4 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 5.5-12.4 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 5.7-31.3 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 6.2-15.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 7.8-18.4 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 8.4-15.7 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 9.2-29.2 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.3-15.3 HB2 ARG 124 - QD2 LEU 396 far 0 95 0 - 9.7-41.1 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 13 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 85 100 85 100 2.4-7.0 4062/2.1=62, 3.0/1752=47...(34) HG3 GLN 101 + QD2 LEU 96 OK 76 99 78 100 1.4-6.6 4092/2.1=65, ~3503=53...(34) HB3 PRO 58 + QD2 LEU 96 OK 67 93 73 99 2.2-10.3 2140/1753=52...(19) HB3 PRO 97 + QD2 LEU 96 OK 63 68 93 100 3.3-5.8 3.0/1751=69, 3.0/3327=64...(18) QB GLU 99 + QD2 LEU 96 OK 37 92 50 80 4.0-7.4 2725/3472=59, 4.0/284=23...(7) HB2 GLN 101 - QD2 LEU 396 far 10 100 10 - 3.0-37.7 HG3 GLN 101 - QD2 LEU 396 far 10 99 10 - 1.7-39.1 HB3 PRO 97 - QD2 LEU 396 far 5 68 8 - 4.0-42.5 HB3 PRO 58 - QD2 LEU 396 far 5 93 5 - 4.1-36.5 QB GLU 99 - QD2 LEU 396 far 5 92 5 - 5.4-26.8 HB2 GLU 41 - QD2 LEU 396 far 0 98 0 - 6.7-27.8 HB2 GLU 125 - QD2 LEU 396 far 0 100 0 - 8.6-38.0 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 9.6-18.0 Violated in 1 structures by 0.07 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 12 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 1.9-4.7 2.3/1751=86, 2.3/3327=80...(23) HG2 PRO 97 - QD2 LEU 396 far 6 85 8 - 2.3-40.9 HB VAL 88 - QD2 LEU 96 far 4 83 5 - 5.7-14.1 HG2 GLU 41 - QD2 LEU 396 far 0 95 0 - 6.1-26.0 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 7.0-15.9 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.3-14.6 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 7.6-23.3 HB VAL 88 - QD2 LEU 396 far 0 83 0 - 9.2-33.9 HG3 GLU 76 - QD2 LEU 396 far 0 85 0 - 9.2-24.1 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 9.4-14.6 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.5-15.0 HB2 LEU 87 - QD2 LEU 96 far 0 73 0 - 9.7-14.6 Violated in 2 structures by 0.03 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 2.6-5.1 2.3/252=88, 2060=78...(12) QB TYR 52 - QD2 LEU 396 far 10 100 10 - 2.9-21.8 HB2 ASP 120 - QD2 LEU 396 far 0 85 0 - 6.0-36.4 HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 6.2-16.1 Violated in 13 structures by 0.35 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 18 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...(29) HA3 GLY 94 - QD2 LEU 96 far 11 90 13 - 3.7-7.5 HD3 PRO 58 - QD2 LEU 96 far 10 97 10 - 4.6-9.3 HD2 PRO 97 - QD2 LEU 396 far 7 93 8 - 2.0-40.4 HA3 GLY 94 - QD2 LEU 396 far 5 90 5 - 4.2-39.3 HA GLU 54 - QD2 LEU 396 far 3 65 5 - 4.4-40.3 HD3 PRO 58 - QD2 LEU 396 far 2 97 3 - 4.5-36.7 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 5.8-9.4 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.5-13.6 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 6.6-13.0 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 7.4-16.5 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 7.8-31.9 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 7.9-28.6 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 7.9-17.8 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 8.2-30.5 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 8.5-33.5 HA GLU 81 - QD2 LEU 96 far 0 60 0 - 9.3-21.6 HA2 GLY 110 - QD2 LEU 96 far 0 92 0 - 9.9-20.0 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 = 0.94: HA GLN 101 + QD2 LEU 96 OK 94 99 95 100 2.6-7.8 3500/2.1=95, 3502=82...(31) HA GLN 101 - QD2 LEU 396 far 10 99 10 - 3.3-36.8 Violated in 2 structures by 0.21 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.80: QD2 LEU 96 + QG2 VAL 119 OK 80 100 80 100 1.8-11.4 3949/2.1=71, 2.1/1754=66...(22) QD2 LEU 96 - QG2 VAL 419 far 15 100 15 - 1.7-13.5 Violated in 13 structures by 1.48 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 96 + QG2 VAL 119 OK 80 95 85 100 2.8-9.3 2.1/1753=68, 3319/2.1=67...(18) QD1 LEU 96 - QG2 VAL 419 far 14 95 15 - 2.1-11.4 Violated in 15 structures by 1.14 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 13 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 97 1.7-17.3 2.3/2140=33, 2.3/2131=32...(21) HG2 PRO 58 - QG2 VAL 419 far 15 100 15 - 1.9-34.5 HG2 PRO 97 - QG2 VAL 119 poor 11 87 25 49 1.8-11.8 3411/1753=16...(7) QG GLU 54 - QG2 VAL 419 far 5 100 5 - 2.7-23.8 HG2 PRO 97 - QG2 VAL 419 far 4 87 5 - 2.6-38.0 HB2 LEU 89 - QG2 VAL 419 far 0 100 0 - 4.7-31.8 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 5.3-20.0 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.7-11.9 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 6.9-13.0 HG3 GLU 85 - QG2 VAL 419 far 0 99 0 - 7.3-32.4 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 7.6-34.7 HG3 GLU 85 - QG2 VAL 119 far 0 99 0 - 9.0-16.0 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 = 0.77: QD ARG 123 + QG2 VAL 119 OK 77 85 93 97 1.8-6.0 4025=84, 4027/1761=42...(7) QD ARG 123 - QG2 VAL 419 far 0 85 0 - 7.7-24.0 Violated in 8 structures by 0.29 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 2.2-3.2 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 9.2-34.9 Violated in 1 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 2 out of 14 assignments used, quality = 0.87: HD3 PRO 58 + QG2 VAL 119 OK 79 93 85 100 3.3-18.7 2156=71, 1.8/1760=56...(20) HD2 PRO 97 + QG2 VAL 119 OK 38 97 45 88 2.2-13.3 3413/1753=44...(12) HD3 PRO 58 - QG2 VAL 419 far 14 93 15 - 3.8-35.1 HD2 PRO 97 - QG2 VAL 419 far 10 97 10 - 2.7-37.5 HA GLU 54 - QG2 VAL 419 far 5 100 5 - 4.4-37.1 HA GLU 54 - QG2 VAL 119 far 5 100 5 - 5.0-20.3 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 6.0-14.0 HD3 PRO 98 - QG2 VAL 419 far 0 99 0 - 6.4-40.7 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 7.2-16.3 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 7.7-11.7 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.9-13.3 HA ARG 66 - QG2 VAL 119 far 0 60 0 - 9.0-19.2 HA2 GLY 110 - QG2 VAL 119 far 0 97 0 - 9.2-13.2 HA ARG 66 - QG2 VAL 419 far 0 60 0 - 9.9-25.5 Violated in 10 structures by 1.13 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.93: HA ALA 116 + QG2 VAL 119 OK 93 93 100 100 1.7-4.3 3960/2.1=80, 3959/2.1=60...(15) HA ALA 115 - QG2 VAL 119 poor 17 68 45 56 4.3-7.9 3.6/980=25, 3883/2.1=20...(5) HA LEU 89 - QG2 VAL 419 far 4 71 5 - 4.5-33.0 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 5.9-13.1 HD2 PRO 98 - QG2 VAL 419 far 0 95 0 - 6.2-40.8 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 6.6-14.5 Violated in 9 structures by 0.18 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 11 assignments used, quality = 0.84: HD2 PRO 58 + QG2 VAL 119 OK 84 99 85 100 2.7-17.5 1.8/2156=72, 2145=70...(15) HA LEU 96 - QG2 VAL 119 poor 19 85 25 88 4.0-14.2 4.1/1753=54, 4.1/1754=54...(8) HD2 PRO 58 - QG2 VAL 419 far 15 99 15 - 3.5-34.8 HA LEU 96 - QG2 VAL 419 far 11 85 13 - 3.7-36.5 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.6-17.9 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.6-33.0 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.6-9.7 HA GLU 85 - QG2 VAL 419 far 0 96 0 - 7.2-31.3 HA GLU 85 - QG2 VAL 119 far 0 96 0 - 8.4-14.9 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 8.8-20.9 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 9.7-27.9 Violated in 7 structures by 1.92 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.8-4.0 3.0/806=65, 4027/4025=55...(13) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 6.8-12.8 HA ASP 120 - QG2 VAL 419 far 0 89 0 - 8.8-36.4 Violated in 1 structures by 0.01 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 4 assignments used, quality = 0.93: 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 64 100 88 74 3.0-4.8 2.1/1768=41, 3.0/894=28...(8) HB THR 56 - QG2 THR 356 far 0 81 0 - 7.6-31.4 HA ALA 61 - QG2 THR 356 far 0 100 0 - 9.4-29.3 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 1 out of 7 assignments used, quality = 0.32: HA GLU 54 + QG2 THR 56 OK 32 100 33 100 4.7-7.0 2183/236=73, 2111/704=72...(11) HD3 PRO 58 - QG2 THR 56 poor 18 81 23 - 5.9-7.8 HD3 PRO 58 - QG2 THR 356 far 0 81 0 - 6.6-34.6 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 7.5-18.0 QA GLY 128 - QG2 THR 356 far 0 100 0 - 7.9-19.0 HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 7.9-14.2 HA GLU 54 - QG2 THR 356 far 0 100 0 - 9.0-35.1 Violated in 18 structures by 1.49 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.8-3.8 2229=72, 1.8/2231=68...(19) HG3 GLU 60 - QG2 THR 356 far 0 81 0 - 6.6-32.1 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.8-9.1 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 8.2-11.2 QG GLN 105 - QG2 THR 356 far 0 71 0 - 8.8-17.3 HB2 PRO 98 - QG2 THR 56 far 0 73 0 - 9.5-18.1 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 9.5-14.6 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 9.6-32.0 Violated in 1 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 100 1.8-4.1 2078=71, 2.5/2081=45...(17) HB2 GLU 60 + QG2 THR 56 OK 68 76 90 100 1.8-5.0 1.8/2233=62, 2236=56...(20) HB2 GLU 60 - QG2 THR 356 far 2 76 3 - 4.9-32.5 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 5.2-7.4 QG GLU 53 - QG2 THR 356 far 0 100 0 - 6.7-17.8 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.1-10.6 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 2 out of 8 assignments used, quality = 0.99: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.9-3.9 2233=72, 1.8/2236=61...(20) HB2 GLU 53 + QG2 THR 56 OK 44 78 58 97 2.5-5.6 2.5/2078=51, 1.8/2081=51...(13) QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.2-7.3 HB3 GLU 60 - QG2 THR 356 far 0 98 0 - 5.5-32.5 HB2 GLU 53 - QG2 THR 356 far 0 78 0 - 8.0-34.1 HB3 PRO 98 - QG2 THR 56 far 0 99 0 - 8.1-18.8 QB GLU 54 - QG2 THR 356 far 0 78 0 - 8.5-21.8 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 9.8-27.3 Violated in 9 structures by 0.06 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.75: QB ALA 61 + QG2 THR 56 OK 75 76 100 99 1.8-4.2 1600=71, 3.1/894=47...(14) QB ALA 61 - QG2 THR 356 far 0 76 0 - 8.1-08.1 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 8.5-23.8 QB ARG 46 - QG2 THR 56 far 0 99 0 - 8.8-14.1 HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 9.5-28.3 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 9.9-28.7 Violated in 13 structures by 0.13 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 52 + QG2 THR 56 OK 90 100 90 100 3.6-6.7 236=100, 233/1768=83...(12) QE TYR 52 - QG2 THR 356 far 0 100 0 - 8.0-18.6 Violated in 18 structures by 0.92 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 2.7-5.4 928=93, 1.7/1772=93...(12) HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.8-16.7 HE22 GLN 64 - QG2 THR 356 far 0 99 0 - 8.9-29.4 HZ PHE 92 - QG2 THR 356 far 0 65 0 - 9.4-30.8 Violated in 6 structures by 0.14 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - QG2 THR 56 far 0 76 0 - 8.5-10.9 Violated in 20 structures by 5.06 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.70: HE21 GLN 64 + QG2 THR 56 OK 70 76 95 97 2.5-5.6 1.7/1770=55, 919=41...(13) HE21 GLN 64 - QG2 THR 356 far 0 76 0 - 8.6-29.8 Violated in 5 structures by 0.20 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 6 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.9-3.6 4.1=74, 3.0/704=72...(13) H HIS 51 - QG2 THR 56 far 4 83 5 - 5.0-8.3 H ALA 63 - QG2 THR 56 far 0 89 0 - 6.0-7.4 H HIS 51 - QG2 THR 356 far 0 83 0 - 7.2-30.4 H THR 56 - QG2 THR 356 far 0 60 0 - 7.7-33.4 H ALA 63 - QG2 THR 356 far 0 89 0 - 9.7-29.2 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 6 assignments used, quality = 0.96: H LEU 62 + QG2 THR 56 OK 83 90 93 100 5.2-6.6 874/2.1=86, 3.7/1768=81...(9) H GLN 64 + QG2 THR 56 OK 71 99 88 82 5.3-6.8 388/1770=51, 6.8/1772=38...(5) HE1 HIS 51 + QG2 THR 56 OK 25 78 38 84 4.9-8.5 258/2078=51, 260/2081=45...(4) HE1 HIS 51 - QG2 THR 356 far 4 78 5 - 2.9-34.9 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.0-14.6 H LEU 62 - QG2 THR 356 far 0 90 0 - 9.5-29.7 Violated in 10 structures by 0.06 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.95: H GLU 53 + QG2 THR 56 OK 93 95 100 99 1.9-6.0 801/2078=61, 4.1/2081=57...(10) H GLU 54 + QG2 THR 56 OK 30 100 30 99 4.4-6.9 2.9/1764=61, 4.6/2081=51...(10) H GLU 53 - QG2 THR 356 far 0 95 0 - 9.8-31.9 H GLU 54 - QG2 THR 356 far 0 100 0 - 10.0-35.5 Violated in 2 structures by 0.06 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.96: H GLU 60 + QG2 THR 56 OK 96 99 98 100 3.0-5.7 865=96, 862/2233=67...(10) H GLU 60 - QG2 THR 356 far 2 99 3 - 5.9-32.9 Violated in 18 structures by 0.70 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 8 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 26 39 100 66 2.0-3.2 1915/2.1=13...(16) HB3 ARG 44 - QD2 LEU 373 far 2 96 3 - 4.3-20.2 HB3 ARG 44 - QD2 LEU 73 far 2 96 3 - 4.5-9.8 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 6.8-10.5 QD1 LEU 73 - QD2 LEU 373 far 0 99 0 - 6.9-96.9 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 9.3-01.3 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 7 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.0-3.2 1894=78, 1895/2.1=75...(17) QD2 LEU 87 + QD2 LEU 73 OK 83 87 95 100 1.5-5.8 3134=87, 2.1/3133=57...(34) QD2 LEU 87 - QD2 LEU 373 far 4 87 5 - 1.5-98.5 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 5.9-11.5 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.8-9.9 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 9.7-97.4 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 5 assignments used, quality = 0.30: ?HB3 LEU 73 + QD2 LEU 73 OK 30 87 100 34 2.0-3.2 998/1001=10, 1076/1072=7...(6) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 6.6-10.7 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 7.5-12.0 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 7.5-22.6 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 21 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 1.5-4.0 2937=71, 1635/2.1=59...(29) QB LEU 84 + QD2 LEU 73 OK 74 87 85 100 2.8-7.3 2.5/3067=57, 2938=48...(31) HB2 LEU 86 + QD2 LEU 73 OK 55 98 58 98 1.4-7.2 3.2/3068=55, 1.8/3065=47...(19) QB LEU 84 - QD2 LEU 373 far 9 87 10 - 1.8-07.4 HG2 ARG 78 - QD2 LEU 73 far 5 99 5 - 4.1-11.4 HB2 LEU 86 - QD2 LEU 373 far 5 98 5 - 1.9-20.4 QB ARG 48 - QD2 LEU 373 far 2 96 3 - 4.6-08.5 HG2 ARG 70 - QD2 LEU 73 far 2 62 3 - 4.7-8.5 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 5.0-6.9 HB3 GLU 41 - QD2 LEU 373 far 0 75 0 - 5.0-18.0 HB2 ARG 108 - QD2 LEU 73 far 0 97 0 - 6.3-16.7 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 6.3-9.6 HB2 ARG 108 - QD2 LEU 373 far 0 97 0 - 6.4-20.1 QE MET 83 - QD2 LEU 373 far 0 100 0 - 6.7-97.0 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 6.8-13.7 HG3 PRO 109 - QD2 LEU 73 far 0 72 0 - 6.9-16.0 HB2 LEU 45 - QD2 LEU 373 far 0 87 0 - 7.0-19.7 HG3 PRO 109 - QD2 LEU 373 far 0 72 0 - 7.3-18.9 HB2 LEU 62 - QD2 LEU 73 far 0 81 0 - 8.9-13.3 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.0-14.0 HG2 ARG 70 - QD2 LEU 373 far 0 62 0 - 9.4-20.3 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 9 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.5-3.7 238=92, 3061/3068=47...(36) HD2 ARG 70 - QD2 LEU 73 far 2 99 3 - 3.5-7.5 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 7.2-12.2 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 8.0-12.8 QD ARG 103 - QD2 LEU 373 far 0 96 0 - 8.5-12.2 QD ARG 46 - QD2 LEU 373 far 0 79 0 - 8.7-03.5 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 9.5-15.6 HD2 ARG 70 - QD2 LEU 373 far 0 99 0 - 9.7-19.9 HB2 PHE 50 - QD2 LEU 373 far 0 67 0 - 9.8-21.9 Violated in 2 structures by 0.04 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 1.8-4.2 2973=91, 3062/3068=64...(25) HA MET 83 - QD2 LEU 373 far 0 92 0 - 5.5-17.8 HD2 PRO 109 - QD2 LEU 373 far 0 91 0 - 6.2-18.8 HD2 PRO 109 - QD2 LEU 73 far 0 91 0 - 6.5-15.2 HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 7.3-15.0 HD3 PRO 40 - QD2 LEU 373 far 0 79 0 - 8.4-12.4 Violated in 2 structures by 0.01 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 6 assignments used, quality = 0.85: HA LEU 86 + QD2 LEU 73 OK 85 89 95 100 3.3-7.9 4.0/3068=88, 3.0/1101=86...(11) HA LEU 86 - QD2 LEU 373 far 7 89 8 - 3.5-22.3 HA GLU 67 - QD2 LEU 73 far 5 99 5 - 5.9-9.6 HA GLU 76 - QD2 LEU 73 far 2 93 3 - 6.6-10.2 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 8.9-15.2 HA3 GLY 39 - QD2 LEU 373 far 0 99 0 - 9.0-12.4 Violated in 16 structures by 0.69 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 3 out of 6 assignments used, quality = 0.98: HD1 TRP 72 + QD2 LEU 73 OK 93 96 98 100 1.8-5.3 227=88, 225/3068=59...(15) H LEU 86 + QD2 LEU 73 OK 65 72 90 100 1.7-6.1 1101=73, 4.6/3068=51...(16) HZ PHE 47 + QD2 LEU 73 OK 26 92 38 74 3.8-7.6 296/3132=42...(8) H LEU 86 - QD2 LEU 373 far 7 72 10 - 3.7-20.9 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 7.0-14.8 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 7.2-20.3 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 4 out of 9 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.4-5.3 198=99, 2.5/207=74...(25) H TRP 72 + QD2 LEU 73 OK 68 70 100 98 3.1-5.7 4.6/106=50, 1341=48...(13) HH2 TRP 72 + QD2 LEU 73 OK 63 64 98 100 2.7-5.6 2.5/198=76, 2.4/218=70...(22) QE PHE 47 + QD2 LEU 73 OK 40 100 73 55 3.0-6.8 318/3133=19, 1926/2.1=18...(8) HH2 TRP 72 - QD2 LEU 373 far 8 64 13 - 4.5-18.9 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 6.0-06.8 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.1-9.9 HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 6.3-18.4 H TRP 72 - QD2 LEU 373 far 0 70 0 - 9.0-17.8 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.95: H LEU 87 + QD2 LEU 73 OK 95 100 95 100 1.4-6.9 1102=100, 1106/3134=77...(17) H LEU 87 - QD2 LEU 373 far 10 100 10 - 2.4-20.6 H ARG 46 - QD2 LEU 73 far 0 67 0 - 7.9-12.0 H ARG 46 - QD2 LEU 373 far 0 67 0 - 8.5-18.5 Violated in 3 structures by 0.16 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.5-4.5 106=99, 1928/2.1=77...(19) H ARG 78 - QD2 LEU 73 far 3 59 5 - 4.0-9.6 H ARG 108 - QD2 LEU 373 far 0 84 0 - 6.0-19.4 H ARG 108 - QD2 LEU 73 far 0 84 0 - 6.4-15.0 H LEU 73 - QD2 LEU 373 far 0 99 0 - 9.2-17.7 H ARG 78 - QD2 LEU 373 far 0 59 0 - 9.7-16.9 Violated in 10 structures by 0.08 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 2.2-4.5 4.9=100 H ARG 48 - QD2 LEU 73 far 2 87 3 - 6.4-10.2 H ARG 48 - QD2 LEU 373 far 0 87 0 - 7.1-20.3 H ARG 74 - QD2 LEU 373 far 0 99 0 - 10.0-17.6 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 2 assignments used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 1.9-5.6 262=99, 2.8/198=88...(22) HE1 TRP 72 - QD2 LEU 373 far 0 98 0 - 6.6-16.3 Violated in 2 structures by 0.04 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 8 assignments used, quality = 0.96: H ALA 42 + QB ALA 42 OK 91 100 100 92 2.0-2.3 700=87, 4.4/698=17...(6) H ALA 43 + QB ALA 42 OK 58 78 100 74 1.9-3.3 698=42, 4.4/700=20...(7) H VAL 119 - QB ALA 102 far 0 43 0 - 6.2-9.8 H ALA 42 - QB ALA 402 far 0 66 0 - 6.3-26.7 H ALA 43 - QB ALA 402 far 0 45 0 - 6.7-26.7 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.0-13.0 H GLU 85 - QB ALA 102 far 0 64 0 - 8.1-17.4 H VAL 119 - QB ALA 402 far 0 43 0 - 8.3-36.2 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 7 assignments used, quality = 0.55: H GLN 101 + QB ALA 102 OK 55 61 100 90 4.2-4.9 457/3.0=65, 3438/3448=36...(6) H GLN 101 - QB ALA 402 far 3 61 5 - 2.2-39.4 H GLY 127 - QB ALA 102 far 0 52 0 - 5.8-19.4 H LEU 89 - QB ALA 102 far 0 67 0 - 8.9-14.2 H GLN 101 - QB ALA 342 far 0 97 0 - 8.9-26.3 H LEU 68 - QB ALA 42 far 0 100 0 - 9.4-13.8 H LEU 89 - QB ALA 402 far 0 67 0 - 10.0-34.2 Violated in 20 structures by 0.58 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 10 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.5-3.1 242=97, 4.5/1795=31...(12) H ILE 100 - QB ALA 102 poor 16 100 25 63 4.3-5.4 230/3.0=25, ~3497=13...(8) H ILE 100 - QB ALA 402 far 5 100 5 - 2.7-40.9 H ARG 103 - QB ALA 402 far 5 97 5 - 3.8-38.2 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 5.7-13.1 H TRP 72 - QB ALA 42 far 0 47 0 - 6.8-12.8 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.0-11.1 HZ2 TRP 72 - QB ALA 342 far 0 67 0 - 8.1-17.5 H TRP 72 - QB ALA 342 far 0 47 0 - 8.4-13.7 H ILE 100 - QB ALA 342 far 0 66 0 - 9.9-27.6 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 6 assignments used, quality = 0.97: H ALA 102 + QB ALA 102 OK 97 99 100 99 2.0-2.3 1210=96, 4.5/242=25...(10) H LEU 45 - QB ALA 42 poor 18 47 38 - 3.8-5.0 H ALA 102 - QB ALA 402 far 5 99 5 - 1.6-39.5 H GLY 106 - QB ALA 102 far 2 76 3 - 4.4-7.0 H GLY 106 - QB ALA 402 far 0 76 0 - 6.4-34.6 H ALA 102 - QB ALA 342 far 0 64 0 - 8.1-26.4 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 16 assignments used, quality = 0.92: QG GLN 105 + QB ALA 102 OK 78 78 100 100 2.6-5.2 4097=76, 1588/2.1=57...(11) HB2 PRO 98 + QB ALA 102 OK 51 81 85 74 2.6-6.5 2.3/3448=56, ~3437=32, ~484=12 HG2 GLN 101 + QB ALA 102 OK 22 100 23 99 4.2-6.3 1.8/4091=53, 656/5.0=43...(14) HB2 PRO 98 - QB ALA 402 far 8 81 10 - 3.6-44.0 HG2 GLN 101 - QB ALA 402 far 5 100 5 - 4.0-38.3 HG2 GLU 85 - QB ALA 102 far 5 96 5 - 5.3-16.6 QG GLN 105 - QB ALA 402 far 4 78 5 - 4.4-20.9 HB2 PRO 98 - QB ALA 342 far 0 47 0 - 6.6-30.9 HG2 GLN 101 - QB ALA 342 far 0 66 0 - 7.6-25.5 QG GLN 105 - QB ALA 342 far 0 45 0 - 8.0-09.2 HG2 GLU 76 - QB ALA 402 far 0 98 0 - 8.1-25.5 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 8.3-35.9 HG2 GLU 85 - QB ALA 402 far 0 96 0 - 9.3-34.9 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 9.7-25.1 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.7-15.0 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.8-13.9 Violated in 1 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 14 assignments used, quality = 0.84: QD ARG 46 + QB ALA 42 OK 67 99 100 68 1.8-5.6 694/3.7=41, 1580/2.1=30...(4) QD ARG 103 + QB ALA 102 OK 50 66 95 79 2.4-5.9 5.4/242=46, 445/3558=44...(4) QD ARG 103 - QB ALA 402 far 0 66 0 - 6.0-22.8 HD3 PRO 97 - QB ALA 402 far 0 61 0 - 6.3-40.0 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.5-9.1 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 6.6-9.8 QD ARG 124 - QB ALA 102 far 0 38 0 - 6.7-15.1 HA LEU 73 - QB ALA 342 far 0 96 0 - 7.4-14.4 HA LEU 73 - QB ALA 42 far 0 96 0 - 8.4-16.5 QD ARG 46 - QB ALA 402 far 0 64 0 - 8.9-13.1 HD2 ARG 108 - QB ALA 42 far 0 73 0 - 9.0-25.4 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.7-16.5 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.9-15.6 HD3 PRO 97 - QB ALA 342 far 0 97 0 - 9.9-26.9 Violated in 1 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 10 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-4.0 4.0=100 HB3 LEU 68 - HD3 ARG 44 far 9 92 10 - 4.5-10.8 QG ARG 108 - HD3 ARG 44 far 5 100 5 - 4.1-18.6 ?HB3 LEU 73 - HD3 ARG 44 far 3 58 5 - 5.1-12.0 QG ARG 108 - HD3 ARG 344 far 2 100 3 - 6.2-24.6 HG3 ARG 70 - HD3 ARG 44 far 0 100 0 - 7.3-14.9 HB2 LEU 96 - HD3 ARG 344 far 0 93 0 - 9.2-54.4 HB3 ARG 78 - HD3 ARG 44 far 0 100 0 - 9.3-20.7 HB2 ARG 44 - HD3 ARG 344 far 0 63 0 - 9.9-46.7 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 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 4 85 5 - 5.1-12.0 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 6.4-11.4 HG2 ARG 44 - HD3 ARG 344 far 0 95 0 - 8.8-46.1 QD2 LEU 65 - HD3 ARG 344 far 0 85 0 - 8.9-23.2 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 7 assignments used, quality = 0.96: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-4.1 4.0=100 QD1 LEU 73 + HD3 ARG 44 OK 48 100 68 71 3.7-7.8 261/1836=26, 195/186=24...(9) QD1 LEU 73 - HD3 ARG 344 far 5 100 5 - 5.7-18.4 ?HB3 LEU 73 - HD3 ARG 44 far 2 39 5 - 5.1-12.0 HB3 ARG 44 - HD3 ARG 344 far 0 92 0 - 8.5-47.5 QD2 LEU 62 - HD3 ARG 344 far 0 99 0 - 9.4-23.4 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 44 - HD3 ARG 344 far 0 100 0 - 8.3-45.2 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 7 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 344 far 2 100 3 - 3.7-22.9 HD3 PRO 75 - HD3 ARG 344 far 2 92 3 - 4.4-42.1 HD3 ARG 70 - HD3 ARG 44 far 0 60 0 - 6.7-14.4 HD2 ARG 44 - HD3 ARG 344 far 0 97 0 - 7.5-48.0 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 8.1-15.0 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.3-15.9 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 8 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 9 92 10 - 4.0-10.2 HG2 MET 83 - HD2 ARG 344 far 4 81 5 - 3.4-42.8 HG2 MET 83 - HD2 ARG 44 far 2 81 3 - 5.3-14.5 HD3 ARG 44 - HD2 ARG 344 far 0 99 0 - 7.5-48.0 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 7.5-14.3 HB3 ASP 37 - HD2 ARG 44 far 0 76 0 - 8.1-17.5 HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 8.8-45.4 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 13 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.4-4.0 4.0=100 QG ARG 108 - HD2 ARG 44 far 5 100 5 - 4.9-18.8 HB3 LEU 68 - HD2 ARG 44 far 5 96 5 - 3.9-11.0 QG ARG 108 - HD2 ARG 344 far 0 100 0 - 6.1-25.9 HB2 LEU 96 - HD2 ARG 344 far 0 89 0 - 7.8-55.9 HG3 ARG 70 - HD2 ARG 44 far 0 100 0 - 8.2-15.7 HB3 LYS 80 - HD2 ARG 344 far 0 60 0 - 8.4-48.4 HB3 LYS 80 - HD2 ARG 44 far 0 60 0 - 8.6-19.3 HB2 ARG 44 - HD2 ARG 344 far 0 71 0 - 8.8-48.2 HB3 ARG 78 - HD2 ARG 44 far 0 100 0 - 9.2-20.2 HB3 ARG 78 - HD2 ARG 344 far 0 100 0 - 9.5-42.5 Violated in 1 structures by 0.01 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 poor 17 87 20 - 3.9-10.2 QD1 LEU 73 - HB2 ARG 344 far 2 87 3 - 6.1-19.6 ?HB3 LEU 73 - HB2 ARG 344 far 2 42 5 - 5.9-42.0 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 1 out of 5 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 poor 15 68 23 - 4.8-11.5 QB PRO 40 - HB2 ARG 44 poor 14 100 25 54 5.3-9.1 1812/1.8=16, 1827/3.0=16...(5) HB3 TRP 72 - HB2 ARG 344 far 2 68 3 - 5.1-40.2 QB PRO 40 - HB2 ARG 344 far 0 100 0 - 9.9-25.7 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 4 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.4-4.0 4.0=100 QD ARG 74 - HB2 ARG 344 far 5 100 5 - 4.2-22.3 HD3 PRO 75 - HB2 ARG 344 far 5 93 5 - 3.8-42.2 HD2 ARG 44 - HB2 ARG 344 far 0 98 0 - 8.8-48.2 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.97: HB3 PHE 47 + HA ARG 44 OK 97 100 100 98 2.4-5.2 1.8/1810=60, 4.0/1846=53...(11) HD3 ARG 66 - HA ARG 44 far 0 99 0 - 8.4-15.7 HB3 PHE 92 - HA ARG 44 far 0 83 0 - 9.2-17.6 Violated in 1 structures by 0.01 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.92: HB2 PHE 47 + HA ARG 44 OK 86 99 90 97 1.9-6.2 1.8/1809=71, 674/1846=49...(10) QD ARG 46 + HA ARG 44 OK 39 71 75 74 4.2-6.9 5.3/663=41, 712/3.0=38...(6) HD2 ARG 108 - HA ARG 44 far 5 99 5 - 5.1-23.0 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.3-10.5 HD2 ARG 108 - HA ARG 344 far 0 99 0 - 8.5-41.3 Violated in 5 structures by 0.08 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 9 89 10 - 5.4-9.4 ?HB3 LEU 73 - HB3 ARG 344 far 3 63 5 - 5.4-41.8 HB3 LYS 80 - HB3 ARG 344 far 0 100 0 - 7.1-48.0 HB3 LYS 80 - HB3 ARG 44 far 0 100 0 - 8.2-18.1 HG3 ARG 78 - HB3 ARG 344 far 0 85 0 - 10.0-40.1 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 5 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QB PRO 40 + HB3 ARG 44 OK 30 100 48 62 4.5-8.5 1567/226=19, 1827/3.0=16...(7) HB3 TRP 72 + HB3 ARG 44 OK 20 68 35 84 4.1-9.9 2643/4.1=32...(10) HB3 TRP 72 - HB3 ARG 344 far 7 68 10 - 4.9-40.0 QB PRO 40 - HB3 ARG 344 far 0 100 0 - 8.6-25.6 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 8 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-4.1 4.0=100 HB2 CYS 69 - HB3 ARG 44 poor 20 92 53 41 2.2-10.6 1149/3.0=14, 1826/3.0=12...(5) HG2 MET 83 - HB3 ARG 344 far 8 81 10 - 3.3-42.4 HG2 MET 83 - HB3 ARG 44 far 6 81 8 - 6.8-14.6 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.4-11.8 HD3 ARG 44 - HB3 ARG 344 far 0 99 0 - 8.5-47.5 HB3 ASP 37 - HB3 ARG 44 far 0 76 0 - 9.4-16.8 HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 9.6-44.8 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 2.2-3.0 3.0=100 HG3 ARG 44 - HB3 ARG 344 far 0 100 0 - 8.9-46.2 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 6 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-2.9 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 5 99 5 - 6.3-10.9 ?HB3 LEU 73 - HD2 ARG 344 far 2 84 3 - 5.9-42.3 HG2 ARG 44 - HD2 ARG 344 far 0 100 0 - 8.3-47.5 QD2 LEU 65 - HD2 ARG 344 far 0 99 0 - 8.7-24.4 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 0 99 0 - 7.6-46.7 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 19 assignments used, quality = 0.00: QE MET 83 - HD2 ARG 44 poor 17 63 28 - 3.3-10.6 HB2 LEU 86 - HD2 ARG 44 poor 16 85 50 37 2.5-12.8 ~3058=19, 3074/185=14 HB2 LEU 45 - HD2 ARG 44 far 5 97 5 - 5.4-9.6 QE MET 83 - HD2 ARG 344 far 3 63 5 - 5.3-19.7 HG LEU 89 - HD2 ARG 344 far 2 93 3 - 5.2-54.8 HB2 LEU 86 - HD2 ARG 344 far 2 85 3 - 3.7-48.9 HB2 ARG 108 - HD2 ARG 44 far 0 87 0 - 6.5-22.3 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 7.3-15.9 QD LYS 80 - HD2 ARG 344 far 0 100 0 - 7.6-29.5 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 7.7-32.2 QD LYS 80 - HD2 ARG 44 far 0 100 0 - 7.8-16.3 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 7.8-13.5 HB2 ARG 108 - HD2 ARG 344 far 0 87 0 - 8.1-41.8 HG2 ARG 78 - HD2 ARG 44 far 0 76 0 - 8.7-21.8 HG3 PRO 109 - HD2 ARG 344 far 0 100 0 - 9.2-46.1 HG2 ARG 70 - HD2 ARG 44 far 0 100 0 - 9.3-15.6 HG2 ARG 78 - HD2 ARG 344 far 0 76 0 - 9.6-39.9 Violated in 16 structures by 0.69 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 11 assignments used, quality = 0.00: HG LEU 93 - HD2 ARG 344 far 4 83 5 - 5.0-52.7 QB GLN 82 - HD2 ARG 44 far 4 78 5 - 2.6-16.7 QG PRO 75 - HD2 ARG 344 far 2 97 3 - 4.5-28.9 QB GLU 76 - HD2 ARG 344 far 2 93 3 - 2.4-25.1 HB3 GLN 101 - HD2 ARG 344 far 0 68 0 - 7.3-57.1 QB ARG 70 - HD2 ARG 44 far 0 100 0 - 7.4-12.2 QB GLU 76 - HD2 ARG 44 far 0 93 0 - 7.5-17.3 QB GLN 82 - HD2 ARG 344 far 0 78 0 - 8.7-30.8 HG LEU 93 - HD2 ARG 44 far 0 83 0 - 9.3-17.7 QG PRO 75 - HD2 ARG 44 far 0 97 0 - 9.4-15.1 HB VAL 104 - HD2 ARG 344 far 0 97 0 - 9.6-50.9 Violated in 19 structures by 3.35 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 89 - HD3 ARG 44 far 9 57 15 - 5.9-13.4 HB2 MET 83 - HD3 ARG 44 far 7 90 8 - 4.7-12.9 HB2 MET 83 - HD3 ARG 344 far 5 90 5 - 3.9-43.7 HG3 GLU 81 - HD3 ARG 44 far 5 90 5 - 4.8-18.9 HB2 LEU 89 - HD3 ARG 344 far 3 57 5 - 4.9-51.2 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 7.0-15.0 HG3 GLU 67 - HD3 ARG 44 far 0 87 0 - 8.5-14.7 HG3 GLU 81 - HD3 ARG 344 far 0 90 0 - 9.7-49.1 HG3 GLU 85 - HD3 ARG 344 far 0 76 0 - 9.8-51.3 Violated in 17 structures by 1.71 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.98: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-3.0 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 35 73 75 64 4.1-9.8 195/199=34, 261/263=30...(4) QD1 LEU 73 - HG3 ARG 344 far 6 73 8 - 6.1-17.5 ?HB3 LEU 73 - HG3 ARG 44 far 2 43 5 - 5.7-14.6 ?HB3 LEU 73 - HG3 ARG 344 far 2 43 5 - 6.7-39.8 HB3 ARG 44 - HG3 ARG 344 far 0 97 0 - 8.9-46.2 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 5 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG3 ARG 44 far 4 85 5 - 5.7-14.6 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.2-10.5 HG2 ARG 44 - HG3 ARG 344 far 0 99 0 - 8.2-44.8 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 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 11 89 13 - 6.2-9.2 ?HB3 LEU 73 - HG3 ARG 44 far 3 63 5 - 5.7-14.6 HB3 LYS 80 - HG3 ARG 344 far 3 100 3 - 5.7-45.9 ?HB3 LEU 73 - HG3 ARG 344 far 2 63 3 - 6.7-39.8 HB3 LYS 80 - HG3 ARG 44 far 0 100 0 - 8.5-18.9 HB2 ARG 44 - HG3 ARG 344 far 0 100 0 - 9.4-45.7 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 9 assignments used, quality = 0.80: QB ALA 43 + HG3 ARG 44 OK 80 85 100 94 3.0-5.5 3.7/707=67, 1825/3.0=47...(8) HG LEU 45 - HG3 ARG 44 poor 18 71 43 60 4.2-8.9 5.3/692=48, 1825/3.0=16 QG ARG 48 - HG3 ARG 44 poor 13 63 20 - 3.5-8.7 QG ARG 74 - HG3 ARG 344 far 5 100 5 - 3.4-24.7 ?HB3 LEU 73 - HG3 ARG 44 far 2 50 5 - 5.7-14.6 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.3-17.2 QG ARG 66 - HG3 ARG 44 far 0 100 0 - 8.6-13.4 QB ALA 43 - HG3 ARG 344 far 0 85 0 - 9.6-16.6 Violated in 4 structures by 0.04 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 14 assignments used, quality = 0.98: QB ALA 43 + HB3 ARG 44 OK 96 99 100 97 3.8-5.4 716/4.1=77, 1824/3.0=47...(11) HG LEU 45 + HB3 ARG 44 OK 34 95 50 71 4.0-7.5 1949/4.6=62, 1824/3.0=11...(4) QG ARG 74 - HB3 ARG 344 far 5 90 5 - 4.7-24.4 ?HB3 LEU 73 - HB3 ARG 344 far 4 48 8 - 5.4-41.8 QG ARG 48 - HB3 ARG 44 lone 3 90 55 6 2.0-8.7 1988/206=4, 748/147=2 QG ARG 66 - HB3 ARG 44 far 2 97 3 - 6.4-14.4 HG2 LYS 80 - HB3 ARG 344 far 0 83 0 - 7.5-45.6 HG2 LYS 80 - HB3 ARG 44 far 0 83 0 - 8.1-19.5 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 9.2-15.8 QG ARG 48 - HB3 ARG 344 far 0 90 0 - 9.2-35.6 QB ALA 43 - HB3 ARG 344 far 0 99 0 - 9.6-18.3 QB ALA 95 - HB3 ARG 344 far 0 97 0 - 9.7-29.9 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 9.7-14.7 Violated in 2 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 2.2-2.9 3.0=100 HB2 CYS 69 - HG3 ARG 44 poor 20 92 55 39 4.7-10.2 186/199=18, 1149/4.0=11...(4) HG2 MET 83 - HG3 ARG 344 far 6 81 8 - 1.9-40.3 HG2 MET 83 - HG3 ARG 44 far 2 81 3 - 6.5-16.5 HD3 ARG 44 - HG3 ARG 344 far 0 99 0 - 8.3-45.2 HB3 ASP 37 - HG3 ARG 44 far 0 76 0 - 8.3-17.1 HB2 CYS 69 - HG3 ARG 344 far 0 92 0 - 8.6-42.8 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.7-12.9 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 5 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-4.0 4.0=100 QB PRO 40 + HG3 ARG 44 OK 41 100 75 54 3.7-8.6 251/263=13, 1830/1.8=13...(6) HB3 TRP 72 + HG3 ARG 44 OK 31 68 58 78 2.4-11.7 5.3/263=39, 6.5/199=34...(6) HB3 TRP 72 - HG3 ARG 344 far 2 68 3 - 6.0-38.0 QB PRO 40 - HG3 ARG 344 far 0 100 0 - 9.7-23.8 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 HD3 PRO 75 - HG3 ARG 344 far 5 99 5 - 3.8-40.9 QD ARG 74 - HG3 ARG 344 far 5 98 5 - 3.8-24.3 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.4-16.9 HD2 ARG 44 - HG3 ARG 344 far 0 100 0 - 7.6-46.7 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 8.8-13.9 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 9.4-17.6 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 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 0 100 0 - 8.2-44.8 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 5 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.1-3.9 4.0=100 QB PRO 40 + HG2 ARG 44 OK 21 100 50 42 4.4-7.8 1827/1.8=19, 1812/3.0=13...(4) HB3 TRP 72 - HG2 ARG 44 poor 9 68 33 43 2.7-11.4 2643/5.0=26, 1827/1.8=14 HB3 TRP 72 - HG2 ARG 344 far 0 68 0 - 7.0-38.6 QB PRO 40 - HG2 ARG 344 far 0 100 0 - 9.5-24.3 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 8 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 12 98 13 - 4.7-11.2 HG2 MET 83 - HG2 ARG 344 far 5 92 5 - 3.4-40.8 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 7.6-16.6 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 7.6-17.3 HD3 ARG 44 - HG2 ARG 344 far 0 100 0 - 8.8-46.1 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.8-13.5 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 9.9-43.4 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.65: HD1 TRP 72 + HD3 ARG 44 OK 56 68 83 100 3.8-12.0 2.6/1836=76, 648/2.9=71...(10) HZ PHE 47 + HD3 ARG 44 OK 20 76 45 60 4.6-10.6 1842/5.4=30, 2.2/1833=21...(5) H LEU 86 - HD3 ARG 44 poor 14 95 30 49 4.7-12.0 1099/3058=36...(3) HD1 TRP 72 - HD3 ARG 344 far 7 68 10 - 3.4-40.3 H LEU 86 - HD3 ARG 344 far 2 95 3 - 6.0-47.5 HZ PHE 47 - HD3 ARG 344 far 0 76 0 - 8.7-46.9 Violated in 7 structures by 0.43 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 7 assignments used, quality = 0.98: HH2 TRP 72 + HD3 ARG 44 OK 83 92 90 100 2.2-9.0 184/1.8=83, 2.5/186=67...(11) HZ2 TRP 72 + HD3 ARG 44 OK 76 87 88 100 1.9-10.8 185/1.8=81, 199/3.0=66...(14) QE PHE 47 + HD3 ARG 44 OK 49 93 68 78 3.1-8.8 ~1837=48, 1838/1.8=19...(8) HZ2 TRP 72 - HD3 ARG 344 far 13 87 15 - 2.2-44.9 HH2 TRP 72 - HD3 ARG 344 far 11 92 13 - 4.1-45.3 QE PHE 47 - HD3 ARG 344 far 0 93 0 - 7.7-30.4 H GLU 67 - HD3 ARG 44 far 0 100 0 - 8.2-14.5 Violated in 1 structures by 0.14 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 3.1-5.4 715/4.0=78, 3.0/1149=69...(9) Violated in 1 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 3 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 0 100 0 - 8.2-45.6 H LEU 65 - HD3 ARG 44 far 0 100 0 - 9.7-14.9 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 = 0.84: HE1 TRP 72 + HD3 ARG 44 OK 84 97 88 100 2.2-12.0 2.8/186=70, ~185=69...(15) HE1 TRP 72 - HD3 ARG 344 far 14 97 15 - 1.6-42.8 Violated in 3 structures by 0.69 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.35: QD PHE 47 + HD2 ARG 44 OK 35 99 65 55 2.5-7.6 2.2/1838=22, ~1833=16...(5) HE21 GLN 105 - HD2 ARG 344 far 2 100 3 - 6.2-54.6 QD PHE 47 - HD2 ARG 344 far 0 99 0 - 8.7-30.8 HE21 GLN 105 - HD2 ARG 44 far 0 100 0 - 8.9-23.4 Violated in 15 structures by 1.00 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 7 assignments used, quality = 0.98: HH2 TRP 72 + HD2 ARG 44 OK 82 92 90 100 2.5-8.9 2.5/185=74, 184=74...(8) HZ2 TRP 72 + HD2 ARG 44 OK 78 87 90 100 1.9-10.0 185=72, 199/3.0=70...(12) QE PHE 47 + HD2 ARG 44 OK 57 93 73 84 3.7-8.7 2.2/1837=68, 1833/1.8=20...(6) HH2 TRP 72 - HD2 ARG 344 far 11 92 13 - 4.0-46.8 HZ2 TRP 72 - HD2 ARG 344 far 11 87 13 - 2.0-46.4 QE PHE 47 - HD2 ARG 344 far 0 93 0 - 8.1-31.7 H GLU 67 - HD2 ARG 44 far 0 100 0 - 8.6-14.8 Violated in 2 structures by 0.20 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 HE ARG 44 - HD2 ARG 344 far 0 93 0 - 7.4-47.1 H ARG 66 - HD2 ARG 44 far 0 60 0 - 9.6-14.5 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 2.2-4.2 4.6=100 H LEU 93 - HB2 ARG 344 far 0 98 0 - 7.9-53.1 H LEU 93 - HB2 ARG 44 far 0 98 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.64: HZ PHE 47 + HA ARG 44 OK 48 92 63 84 3.2-8.5 5.8/1809=43, 2.2/1843=41...(5) HD1 TRP 72 + HA ARG 44 OK 30 87 35 98 4.0-13.2 54/3.0=74, 648/6.0=41...(11) HD1 TRP 72 - HA ARG 344 far 9 87 10 - 4.5-39.4 H LEU 86 - HA ARG 44 far 2 100 3 - 6.6-13.5 H LEU 86 - HA ARG 344 far 0 100 0 - 8.4-47.4 Violated in 7 structures by 0.39 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 2 out of 6 assignments used, quality = 0.98: QE PHE 47 + HA ARG 44 OK 90 97 98 94 1.9-6.6 4.5/1809=56, 2.2/1842=48...(10) HZ2 TRP 72 + HA ARG 44 OK 76 99 78 99 3.2-11.9 199/4.0=71, 185/5.4=55...(13) H TRP 72 - HA ARG 44 poor 19 95 20 - 5.2-9.7 HZ2 TRP 72 - HA ARG 344 far 15 99 15 - 3.3-44.3 H GLU 67 - HA ARG 44 far 0 60 0 - 7.9-11.5 H TRP 72 - HA ARG 344 far 0 95 0 - 8.9-38.4 Violated in 4 structures by 0.10 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 3.4-3.6 3.6=100 H LEU 93 - HA ARG 44 far 0 98 0 - 9.7-15.0 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 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 3.0-4.1 676=76, 397/663=73...(9) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.4-5.0 663=99, 126/3.6=92...(8) 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 2.1-4.3 4.6=100 H LEU 93 - HB3 ARG 344 far 0 63 0 - 7.8-52.7 H LEU 93 - HB3 ARG 44 far 0 63 0 - 9.3-15.9 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.94: H LEU 45 + HG2 ARG 44 OK 94 100 100 94 2.0-5.5 692/1.8=84, 124/5.0=62, ~147=5 H LEU 93 - HG2 ARG 344 far 0 83 0 - 7.4-51.2 H LEU 93 - HG2 ARG 44 far 0 83 0 - 8.7-17.8 Violated in 2 structures by 0.04 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 2 out of 9 assignments used, quality = 0.96: QD PHE 92 + HA LEU 62 OK 95 100 95 100 3.3-14.7 147/147=68, 107=59...(17) HZ PHE 92 + HA LEU 62 OK 27 63 45 94 5.5-18.3 ~187=44, 2.2/112=43...(10) QD PHE 92 - HA LEU 362 far 5 100 5 - 4.5-36.2 H PHE 50 - HA LEU 45 far 0 52 0 - 6.6-8.2 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 7.0-9.6 HZ PHE 92 - HA LEU 362 far 0 63 0 - 7.2-53.6 HE22 GLN 107 - HA LEU 62 far 0 83 0 - 7.6-17.4 H PHE 50 - HA LEU 62 far 0 71 0 - 8.0-10.3 H LEU 96 - HA LEU 62 far 0 92 0 - 8.1-12.7 Violated in 1 structures by 0.48 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 3.5-6.9 198/1783=87, 194/2650=76...(11) H TRP 72 + HA LEU 73 OK 95 96 100 100 4.2-5.6 291/3.5=79, 315/3.0=74...(8) QE PHE 47 - HA LEU 373 far 5 97 5 - 6.4-26.5 QE PHE 47 - HA LEU 73 far 2 97 3 - 6.7-9.8 HZ2 TRP 72 - HA LEU 373 far 0 99 0 - 8.6-39.6 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 3 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 108 - HA LEU 373 far 4 76 5 - 5.6-44.9 H ARG 108 - HA LEU 73 far 0 76 0 - 8.1-21.7 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.4-3.6 3.5=100 H ARG 48 - HA LEU 373 far 0 95 0 - 7.4-42.4 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.73: H GLY 121 + HA LEU 118 OK 73 78 100 94 3.3-3.7 619=77, 1320/4.6=26...(8) H GLY 128 - HA LEU 118 far 5 100 5 - 5.1-17.6 H VAL 104 - HA LEU 118 far 0 78 0 - 6.1-7.3 H ALA 115 - HA LEU 118 far 0 100 0 - 6.7-8.5 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 2 assignments used, quality = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 2.1-4.8 5.6=89, 1.7/1859=87, 446/1860=52 HE22 GLN 91 - HA GLN 391 far 0 100 0 - 8.2-56.5 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 6 assignments used, quality = 0.77: HE21 GLN 91 + HA GLN 91 OK 77 81 100 95 1.6-4.8 5.6=76, 1.7/1858=75...(4) HE22 GLN 101 - HA GLN 91 far 6 83 8 - 6.4-8.8 HE22 GLN 105 - HA GLN 91 far 5 100 5 - 2.4-18.6 HE22 GLN 105 - HA GLN 391 far 2 100 3 - 4.4-58.2 HE22 GLN 101 - HA GLN 391 far 2 83 3 - 6.2-63.5 HE21 GLN 91 - HA GLN 391 far 2 81 3 - 6.7-57.4 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.94: H ALA 95 + HA GLN 91 OK 94 100 95 99 3.7-7.2 3.5/3220=80, 426/3.6=64...(7) H ALA 95 - HA GLN 391 far 5 100 5 - 3.4-61.1 HE21 GLN 101 - HA GLN 391 far 2 100 3 - 6.3-62.9 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 6.9-9.7 Violated in 4 structures by 0.21 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 2 out of 4 assignments used, quality = 0.99: H GLY 94 + HA GLN 91 OK 97 100 100 97 3.2-4.8 2.9/3220=66, 435=49...(6) H GLU 90 + HA GLN 91 OK 51 63 100 81 4.8-5.5 403/3.0=45, ~1157=28...(6) H GLY 94 - HA GLN 391 far 5 100 5 - 3.6-60.0 H GLU 90 - HA GLN 391 far 3 63 5 - 4.8-57.1 Violated in 5 structures by 0.01 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.8-2.9 3.0=100 H GLN 91 - HA GLN 391 far 5 93 5 - 4.1-56.7 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 3.3-5.6 421/3.6=79, 438/1861=47...(7) H LEU 93 - HA GLN 391 far 5 92 5 - 5.9-58.2 H LEU 45 - HA GLN 91 far 0 99 0 - 8.9-16.6 H GLN 64 - HA GLN 91 far 0 97 0 - 9.0-15.8 H LEU 62 - HA GLN 91 far 0 100 0 - 9.1-13.8 H LEU 45 - HA GLN 391 far 0 99 0 - 9.9-51.5 Violated in 6 structures by 0.06 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 2.6-4.9 1188/3332=69...(18) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.8-4.5 148/3332=63, ~444=40...(22) H LEU 96 - HA LEU 393 far 5 100 5 - 5.1-64.8 QD PHE 92 - HA LEU 393 far 0 93 0 - 7.2-42.1 HE22 GLN 59 - HA LEU 393 far 0 87 0 - 9.3-59.0 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 9.6-15.0 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 7 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.1-4.3 423/3.6=89, 1111/3274=82...(19) HE21 GLN 101 + HA LEU 93 OK 97 100 98 100 2.1-5.7 1199/3.0=71...(18) HE21 GLN 101 - HA LEU 393 far 5 100 5 - 3.3-65.6 H ALA 95 - HA LEU 393 far 5 100 5 - 5.7-63.8 H GLY 57 - HA LEU 93 far 0 100 0 - 7.4-14.4 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 8.8-14.5 HE21 GLN 59 - HA LEU 393 far 0 100 0 - 9.4-59.6 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 2.7-3.6 3.6=100 H GLY 94 - HA LEU 393 far 7 96 8 - 6.0-62.6 H GLU 90 - HA LEU 93 far 5 90 5 - 6.4-7.9 H ALA 61 - HA LEU 93 far 0 68 0 - 8.6-13.7 H GLU 90 - HA LEU 393 far 0 90 0 - 8.6-59.5 H ALA 117 - HA LEU 93 far 0 100 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 93 - HA LEU 393 far 0 100 0 - 7.1-60.8 H LEU 62 - HA LEU 93 far 0 96 0 - 8.0-13.7 HE1 HIS 51 - HA LEU 93 far 0 68 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.25: HA ALA 43 + HB3 LEU 45 OK 25 78 48 66 4.3-7.7 1948/1939=29, 680/3.7=27...(5) HB3 SER 79 - HB3 LEU 345 far 0 60 0 - 8.4-47.6 HA GLU 90 - HB3 LEU 45 far 0 96 0 - 8.7-15.8 HA GLU 90 - HB3 LEU 345 far 0 96 0 - 8.8-55.7 HD2 PRO 75 - HB3 LEU 345 far 0 68 0 - 9.2-42.9 Violated in 20 structures by 1.75 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.3-4.3 4.4=98, 1872/1.8=83...(10) H LEU 87 - HB3 LEU 45 far 0 96 0 - 9.7-16.9 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 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.0-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-3.1 883=99, 885/1.8=73...(15) H LEU 45 + HB2 LEU 45 OK 93 93 100 99 2.1-3.6 3.7=77, 687/1.8=46...(15) H GLN 64 + HB2 LEU 62 OK 45 100 65 69 4.5-5.4 180/899=47, 1877/1.8=23...(4) H LEU 93 - HB2 LEU 62 far 0 98 0 - 4.9-16.6 H LEU 93 - HB2 LEU 362 far 0 98 0 - 8.6-53.3 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.2-4.2 4.4=83, 667/1.8=81...(9) H LEU 87 - HB2 LEU 45 far 0 96 0 - 8.8-16.6 H LEU 87 - HB2 LEU 62 far 0 95 0 - 9.8-18.1 Violated in 1 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 = 0.97: HA GLN 59 + HB3 LEU 62 OK 92 100 93 100 3.4-5.9 2196/3.2=57, 877/885=55...(19) HA PRO 112 + HB3 LEU 62 OK 58 76 78 99 1.7-22.1 3745/3.2=38, ~8210=34...(23) HA PRO 112 - HB3 LEU 362 far 11 76 15 - 3.4-47.3 HA LEU 89 - HB3 LEU 62 far 8 81 10 - 4.9-17.6 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 6.3-53.6 HA GLN 82 - HB3 LEU 362 far 0 100 0 - 6.5-49.1 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.1-23.4 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 7.2-50.7 HA GLN 82 - HB3 LEU 62 far 0 100 0 - 7.5-20.3 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 8.6-12.8 QA GLY 106 - HB3 LEU 362 far 0 100 0 - 9.4-34.9 HA GLN 105 - HB3 LEU 62 far 0 89 0 - 9.6-19.5 Violated in 5 structures by 0.15 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 3 out of 15 assignments used, quality = 0.99: HA GLN 59 + HB2 LEU 62 OK 97 100 98 100 2.0-4.5 2198=67, 877/883=62...(18) HA ARG 46 + HB2 LEU 45 OK 67 73 95 97 4.1-5.6 3.0/1872=58, ~667=42...(10) HA PRO 112 + HB2 LEU 62 OK 24 76 33 99 3.0-23.0 3745/3.2=38, ~8210=34...(20) HA PRO 112 - HB2 LEU 362 far 11 76 15 - 4.8-48.3 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 5.8-18.6 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.7-24.1 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 7.8-52.3 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 7.8-12.8 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 7.8-54.3 HA GLN 82 - HB2 LEU 362 far 0 100 0 - 7.8-49.9 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 7.9-14.0 HA GLN 82 - HB2 LEU 62 far 0 100 0 - 8.4-21.8 HA GLN 82 - HB2 LEU 345 far 0 100 0 - 9.2-48.1 HA GLN 105 - HB2 LEU 62 far 0 89 0 - 9.7-19.7 HA GLN 91 - HB2 LEU 45 far 0 94 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 43 - HB2 LEU 45 poor 18 78 23 - 4.1-6.9 HB3 SER 79 - HB2 LEU 345 far 0 60 0 - 7.2-46.0 HD2 PRO 75 - HB2 LEU 345 far 0 68 0 - 8.6-41.4 HA ILE 100 - HB2 LEU 62 far 0 91 0 - 8.8-18.0 HA GLU 90 - HB2 LEU 345 far 0 96 0 - 9.7-54.1 HA GLU 90 - HB2 LEU 45 far 0 96 0 - 9.9-16.5 Violated in 20 structures by 1.98 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.98: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.4-3.6 4.1=88, 883/1.8=87...(16) H GLN 64 + HB3 LEU 62 OK 66 100 85 77 4.6-6.0 180/901=59, 2294/3.0=25...(4) H LEU 93 - HB3 LEU 62 far 2 100 3 - 5.3-15.8 H LEU 93 - HB3 LEU 362 far 0 100 0 - 7.5-52.6 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 7 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.2-4.0 899=96, 901/1.8=86...(9) H ALA 117 - HB2 LEU 362 far 0 78 0 - 6.6-55.1 H ALA 117 - HB2 LEU 62 far 0 78 0 - 6.7-25.7 H THR 56 - HB2 LEU 62 far 0 78 0 - 8.4-11.5 H GLU 90 - HB2 LEU 62 far 0 98 0 - 8.6-16.7 H HIS 51 - HB2 LEU 62 far 0 95 0 - 9.0-11.7 H GLU 90 - HB2 LEU 45 far 0 98 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 4.1-5.2 1882/1.8=83, 4006/3.2=82...(10) HA VAL 119 - HB3 LEU 422 far 0 99 0 - 8.9-66.7 Violated in 10 structures by 0.12 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 2.9-4.2 4.5=99, 593/1327=82...(15) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.4-9.0 H ARG 123 - HB3 LEU 422 far 0 92 0 - 9.5-70.2 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.6-3.7 4006/3.2=78, 1879/1.8=73...(11) HA VAL 119 - HB2 LEU 422 far 0 99 0 - 10.0-65.3 Violated in 0 structures by 0.00 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.97: H ARG 123 + HB2 LEU 122 OK 97 98 100 99 2.3-4.0 4.5=99 H LEU 118 - HB2 LEU 122 far 12 83 15 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.2-4.6 1319=87, 617/3986=83...(12) H VAL 104 - HB2 LEU 122 poor 10 98 45 24 5.1-8.2 4.7/568=17, 726/3.2=7 H GLY 128 - HB2 LEU 122 far 9 89 10 - 5.6-16.0 H ALA 115 - HB2 LEU 122 far 0 97 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 11 assignments used, quality = 0.94: HA LEU 86 + HB3 LEU 89 OK 94 100 95 99 2.6-6.1 1888/1.8=71...(7) HA GLU 76 - HB3 LEU 389 far 5 100 5 - 4.6-46.8 HA LEU 86 -?HB3 LEU 73 far 1 51 3 - 5.9-12.1 HA LEU 86 - HB3 LEU 389 far 0 100 0 - 6.2-54.8 HA ARG 103 - HB3 LEU 389 far 0 99 0 - 7.9-58.9 HA LEU 118 - HB3 LEU 389 far 0 100 0 - 8.8-57.4 HA ARG 103 - HB3 LEU 89 far 0 99 0 - 9.3-14.4 HA PRO 98 - HB3 LEU 89 far 0 65 0 - 9.3-15.7 Violated in 7 structures by 0.23 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.85: HA LEU 86 + HB2 LEU 89 OK 85 97 93 95 2.3-6.8 1886/1.8=70, 3088/4.0=52...(5) HA GLU 76 - HB2 LEU 389 far 5 99 5 - 3.4-46.6 HA ARG 103 - HB2 LEU 389 far 0 87 0 - 6.7-58.7 HA LEU 86 - HB2 LEU 389 far 0 97 0 - 7.2-54.8 HA LEU 118 - HB2 LEU 389 far 0 99 0 - 7.6-57.3 HA ARG 103 - HB2 LEU 89 far 0 87 0 - 8.2-14.3 HA GLU 76 - HB2 LEU 89 far 0 99 0 - 8.9-21.3 Violated in 8 structures by 0.47 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 2 out of 8 assignments used, quality = 0.95: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.4-4.1 4.6=100 H GLY 94 + HB2 LEU 89 OK 47 96 63 78 4.2-9.5 422/1175=55, 3186/3.0=20...(7) H GLY 94 - HB2 LEU 389 far 2 96 3 - 4.0-59.9 H GLU 90 - HB2 LEU 389 far 2 90 3 - 4.7-56.8 H VAL 77 - HB2 LEU 389 far 0 87 0 - 6.2-44.9 H ALA 117 - HB2 LEU 389 far 0 100 0 - 7.4-53.9 H VAL 77 - HB2 LEU 89 far 0 87 0 - 8.8-20.0 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.3-17.8 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 2 out of 10 assignments used, quality = 0.98: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.3-4.1 4.6=100 H GLY 94 + HB3 LEU 89 OK 29 87 55 60 5.1-10.0 1889/1.8=26, 3186/3.0=18...(6) H GLU 90 - HB3 LEU 389 far 5 97 5 - 3.9-56.8 H GLY 94 - HB3 LEU 389 far 4 87 5 - 5.2-59.9 H VAL 77 - HB3 LEU 389 far 0 73 0 - 7.0-45.0 H ALA 117 - HB3 LEU 389 far 0 100 0 - 8.3-54.1 H ALA 117 - HB3 LEU 89 far 0 100 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.0-3.2 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 5 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-3.0 2.1/1896=91, 2.1/1894=89...(18) HB3 ARG 44 -?HB3 LEU 373 far 2 83 3 - 5.4-41.8 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 6 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.2-3.0 2.1/1895=92, 2.1/1894=89...(10) 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 20 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 1.7-6.0 2937/1894=87...(14) QB LEU 84 +?HB3 LEU 73 OK 71 95 75 100 2.7-11.9 2938/1894=78...(13) HG2 ARG 70 +?HB3 LEU 73 OK 46 73 68 93 4.9-8.2 4.1/1904=68, 285/278=46...(4) HB3 ARG 74 +?HB3 LEU 73 OK 37 60 85 73 4.8-6.8 4.1/999=56, 4.8/2681=23...(4) HB2 LEU 86 -?HB3 LEU 73 far 17 100 18 - 4.1-11.6 QB LEU 84 -?HB3 LEU 373 far 9 95 10 - 4.6-26.9 HB2 ARG 108 -?HB3 LEU 373 far 5 100 5 - 5.4-47.4 QD LYS 80 -?HB3 LEU 73 far 5 65 8 - 5.0-12.3 HB3 GLU 41 -?HB3 LEU 373 far 3 65 5 - 5.3-39.2 HB2 LEU 86 -?HB3 LEU 373 far 2 100 3 - 5.5-42.1 Violated in 1 structures by 0.01 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 2 out of 5 assignments used, quality = 0.77: HG3 MET 83 +?HB3 LEU 73 OK 69 98 70 100 1.9-8.5 2956/1894=83...(10) QB GLN 71 +?HB3 LEU 73 OK 25 87 38 78 5.9-7.5 3.4/278=53, 751/753=53 QG GLU 90 -?HB3 LEU 73 far 2 85 3 - 6.3-13.3 Violated in 9 structures by 0.39 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 3 assignments used, quality = 1.00: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-3.0 3.0/753=95, 3.0/1900=94...(12) HD2 ARG 70 +?HB3 LEU 73 OK 77 100 80 97 3.2-6.9 5.1/1904=54, 2606/999=41...(10) 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...(14) HG LEU 65 - HB2 LEU 73 far 0 98 0 - 7.7-14.1 QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 9.3-11.7 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 9 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 82 97 100 85 1.8-1.8 8277/3.2=37, 754/4.0=33...(9) 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 63 69 100 92 2.2-3.0 2.1/1920=44, 2.1/243=39...(9) QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 6.7-11.8 QD2 LEU 93 - HB2 LEU 373 far 0 65 0 - 7.3-23.7 QD2 LEU 93 - HB2 LEU 73 far 0 65 0 - 7.6-15.1 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 6 out of 40 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 97 100 98 100 1.5-6.0 2937/3.2=77, 1635/3.2=72...(20) QE MET 83 +?HB3 LEU 73 OK 85 90 100 94 1.7-6.0 2937/243=39...(9) QB LEU 84 + HB2 LEU 73 OK 78 95 83 100 3.0-11.4 2938/3.2=68, 2939/3.2=47...(25) QB LEU 84 +?HB3 LEU 73 OK 42 83 75 68 2.7-11.9 2938/243=36...(6) HB3 ARG 74 + HB2 LEU 73 OK 36 60 93 65 4.5-5.8 4.1/998=31, 4.8/2679=26...(7) HB3 ARG 74 +?HB3 LEU 73 OK 24 50 85 57 4.8-6.8 4.1/998=38, 4.8/2679=25 HB2 LEU 86 - HB2 LEU 73 poor 20 100 20 - 2.7-11.2 HG2 ARG 70 -?HB3 LEU 73 poor 18 62 68 44 4.9-8.2 4.1/1905=29, 3.0/239=14 HB2 LEU 86 -?HB3 LEU 73 far 16 91 18 - 4.1-11.6 QB LEU 84 - HB2 LEU 373 far 9 95 10 - 3.4-27.7 QB LEU 84 -?HB3 LEU 373 far 8 83 10 - 4.6-26.9 HB2 ARG 108 - HB2 LEU 373 far 7 100 8 - 6.0-46.5 HG2 ARG 70 - HB2 LEU 73 far 6 73 8 - 4.9-8.6 HB2 LEU 86 - HB2 LEU 373 far 5 100 5 - 4.5-42.9 HB2 ARG 108 - HB2 LEU 73 far 5 100 5 - 5.6-22.7 HB2 ARG 108 -?HB3 LEU 373 far 5 90 5 - 5.4-47.4 QD LYS 80 -?HB3 LEU 73 far 4 55 8 - 5.0-12.3 HB3 GLU 41 - HB2 LEU 373 far 3 65 5 - 5.4-40.0 QD LYS 80 - HB2 LEU 73 far 3 65 5 - 5.7-12.3 HB3 GLU 41 -?HB3 LEU 373 far 3 55 5 - 5.3-39.2 HG2 ARG 78 - HB2 LEU 73 far 3 100 3 - 5.2-13.3 HB2 LEU 86 -?HB3 LEU 373 far 2 91 3 - 5.5-42.1 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 6.5-27.0 HG3 PRO 109 - HB2 LEU 73 far 0 83 0 - 6.9-21.6 QB ARG 48 - HB2 LEU 373 far 0 93 0 - 7.0-29.2 HG3 PRO 109 - HB2 LEU 373 far 0 83 0 - 8.3-45.1 QE MET 83 - HB2 LEU 373 far 0 100 0 - 8.7-16.0 HB2 LEU 45 - HB2 LEU 373 far 0 95 0 - 8.8-41.9 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 9.9-19.0 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 29 assignments used, quality = 0.88: HG3 MET 83 + HB2 LEU 73 OK 79 93 85 100 1.8-7.9 2956/3.2=61, 2955/3.2=44...(29) HG3 MET 83 +?HB3 LEU 73 OK 40 82 68 73 1.9-8.5 2956/243=34...(5) QB GLN 71 -?HB3 LEU 73 far 16 90 18 - 5.9-7.5 QB GLU 85 - HB2 LEU 73 far 12 95 13 - 4.8-11.7 QB GLU 85 - HB2 LEU 373 far 5 95 5 - 6.1-30.0 QB GLU 85 -?HB3 LEU 73 far 4 83 5 - 5.5-11.4 QG GLU 90 -?HB3 LEU 73 far 2 91 3 - 6.3-13.3 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.5-8.4 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 7.3-31.5 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 7.5-13.1 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.7-17.1 QB GLU 114 - HB2 LEU 73 far 0 78 0 - 8.0-23.0 HG2 PRO 109 - HB2 LEU 73 far 0 57 0 - 8.4-21.6 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.8-11.8 HG2 PRO 109 - HB2 LEU 373 far 0 57 0 - 8.9-45.0 QB GLU 114 - HB2 LEU 373 far 0 78 0 - 9.0-32.6 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.2-11.6 HG3 PRO 40 - HB2 LEU 373 far 0 71 0 - 9.2-36.8 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 9.7-40.8 Violated in 8 structures by 0.44 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 1.6-4.9 319/753=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 6 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 2.0-5.6 1904/1.8=80, 2610/4.6=67...(15) HA ARG 70 +?HB3 LEU 73 OK 68 83 100 82 1.6-4.9 2610/998=42, 319/752=39...(8) HD3 PRO 109 - HB2 LEU 73 far 6 57 10 - 6.3-21.6 HD3 PRO 109 - HB2 LEU 373 far 0 57 0 - 7.7-44.7 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 4 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-3.7 753=100, 1928/1895=86...(16) 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 8 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.6-4.1 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 97 2.1-3.7 752=46, 1928/1920=40...(11) H ARG 108 - HB2 LEU 73 far 2 87 3 - 5.8-20.3 H ARG 108 - HB2 LEU 373 far 0 87 0 - 6.2-45.7 H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.2-11.3 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 73 - HG LEU 373 far 0 100 0 - 8.2-17.4 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 85 92 100 93 2.2-3.0 1920/2.1=45, 243/2.1=43...(9) HG3 GLN 91 - HG LEU 373 far 0 83 0 - 7.6-47.0 HG3 GLN 91 - HG LEU 73 far 0 83 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 3 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...(14) 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 20 assignments used, quality = 0.98: QE MET 83 + HG LEU 73 OK 95 100 95 100 1.8-5.7 2937/2.1=79, 1635/2.1=75...(20) QB LEU 84 + HG LEU 73 OK 48 81 60 100 2.8-10.3 2938/2.1=57, ~3067=47...(26) HB2 LEU 86 + HG LEU 73 OK 25 96 28 94 3.2-10.6 ~3065=49, ~3068=40...(13) HG LEU 86 - HG LEU 73 poor 15 60 25 - 3.3-10.6 QB LEU 84 - HG LEU 373 far 8 81 10 - 4.4-29.1 HG LEU 86 - HG LEU 373 far 3 60 5 - 4.1-43.6 HB2 LEU 86 - HG LEU 373 far 2 96 3 - 3.3-44.5 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 5.6-8.0 HB3 GLU 41 - HG LEU 373 far 0 85 0 - 6.3-41.7 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 6.3-14.5 HB2 ARG 108 - HG LEU 73 far 0 95 0 - 6.6-21.0 HG3 PRO 109 - HG LEU 73 far 0 63 0 - 6.7-20.9 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 7.2-16.4 QB ARG 48 - HG LEU 373 far 0 99 0 - 7.2-30.6 HB2 ARG 108 - HG LEU 373 far 0 95 0 - 7.4-44.6 QE MET 83 - HG LEU 373 far 0 100 0 - 8.0-16.7 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.5-11.8 HG3 PRO 109 - HG LEU 373 far 0 63 0 - 8.9-43.1 HB2 LEU 62 - HG LEU 73 far 0 73 0 - 9.1-14.7 HB2 LEU 45 - HG LEU 373 far 0 81 0 - 9.6-43.6 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 12 assignments used, quality = 0.00: HB VAL 88 - HG LEU 73 far 9 63 15 - 5.0-13.7 HG2 PRO 40 - HG LEU 373 far 5 63 8 - 5.9-36.7 HB VAL 88 - HG LEU 373 far 3 63 5 - 3.4-47.9 QB GLN 107 - HG LEU 73 far 2 100 3 - 5.9-20.7 HB2 LEU 89 - HG LEU 373 far 2 60 3 - 6.1-49.5 HG2 PRO 40 - HG LEU 73 far 0 63 0 - 6.8-15.4 HG2 GLU 41 - HG LEU 373 far 0 81 0 - 7.3-38.7 HB2 LEU 89 - HG LEU 73 far 0 60 0 - 7.5-13.6 HG3 GLU 76 - HG LEU 73 far 0 97 0 - 7.6-13.8 HG2 GLU 41 - HG LEU 73 far 0 81 0 - 8.0-17.7 HG3 GLU 114 - HG LEU 73 far 0 71 0 - 8.6-25.1 HG3 GLU 114 - HG LEU 373 far 0 71 0 - 9.8-47.4 Violated in 19 structures by 1.30 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.5-3.8 4.3=100 HD2 ARG 70 + HG LEU 73 OK 42 100 48 89 5.2-8.0 2570/3.0=34, 1922/2.1=31...(15) QD ARG 46 - HG LEU 73 far 0 76 0 - 7.9-13.9 HB2 PHE 50 - HG LEU 73 far 0 63 0 - 9.5-15.8 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 6 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 18 39 100 45 2.2-3.0 1777/2.1=18, 755/1936=8...(8) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.2-11.7 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 5.5-44.3 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 7.0-12.6 QD1 LEU 73 - HG LEU 373 far 0 100 0 - 8.1-17.0 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 11 assignments used, quality = 0.99: QD1 LEU 87 + QD1 LEU 73 OK 87 93 95 98 1.5-5.5 3115=64, 2.1/3110=35...(26) QD1 LEU 84 + QD1 LEU 73 OK 78 93 85 98 1.5-7.0 2997=68, 3067/2.1=34...(29) ?HB3 LEU 73 + QD1 LEU 73 OK 57 96 100 59 1.9-3.0 1932/2.1=17...(13) QD1 LEU 84 - QD1 LEU 373 far 9 93 10 - 1.4-97.3 QD1 LEU 87 - QD1 LEU 373 far 5 93 5 - 1.5-99.3 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 4.5-8.4 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 5.8-11.4 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 6.6-05.2 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 7.6-12.1 QD2 LEU 45 - QD1 LEU 373 far 0 73 0 - 8.5-99.8 Violated in 3 structures by 0.04 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 7 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.0 1895=70, 1896/2.1=64...(17) QD2 LEU 87 + QD1 LEU 73 OK 62 65 95 100 1.4-5.7 2.1/3115=65, 3110=50...(32) QD2 LEU 87 - QD1 LEU 373 far 3 65 5 - 1.4-98.2 HG LEU 65 - QD1 LEU 73 far 2 100 3 - 4.5-10.7 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.1-9.0 QG2 VAL 119 - QD1 LEU 73 far 0 97 0 - 9.0-16.1 Violated in 1 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 8 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-3.2 3.2=100 ?HB3 LEU 73 + QD1 LEU 73 OK 85 92 100 93 1.9-3.0 242=38, 243/2.1=35...(11) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 5.7-10.6 HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 7.4-21.4 QB ALA 116 - QD1 LEU 73 far 0 96 0 - 7.9-15.7 HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 8.4-17.7 QB ALA 116 - QD1 LEU 373 far 0 96 0 - 9.2-00.9 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 5 out of 22 assignments used, quality = 1.00: QE MET 83 + QD1 LEU 73 OK 99 99 100 100 1.7-4.0 1635=82, 2937/2.1=54...(28) HG LEU 87 + QD1 LEU 73 OK 62 65 95 100 1.5-6.6 2.1/3115=73, 2.1/3110=56...(28) QB LEU 84 + QD1 LEU 73 OK 58 68 85 99 1.7-8.0 2.5/2997=62, 2.5/2993=47...(33) HG LEU 86 + QD1 LEU 73 OK 32 73 50 86 2.6-8.6 ~3068=37, 3066/2.1=29...(15) HB2 LEU 86 + QD1 LEU 73 OK 26 89 33 90 2.3-8.4 ~3065=32, ~3068=24...(18) QB LEU 84 - QD1 LEU 373 far 7 68 10 - 2.0-06.5 HG LEU 86 - QD1 LEU 373 far 4 73 5 - 3.4-18.5 HG LEU 87 - QD1 LEU 373 far 3 65 5 - 3.6-17.5 HB2 LEU 86 - QD1 LEU 373 far 2 89 3 - 4.0-19.3 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 4.9-7.3 QE MET 83 - QD1 LEU 373 far 0 99 0 - 5.8-96.4 HB3 GLU 41 - QD1 LEU 373 far 0 93 0 - 5.8-17.1 HB2 ARG 108 - QD1 LEU 373 far 0 87 0 - 5.9-21.3 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.4-12.3 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 6.4-9.2 QB ARG 48 - QD1 LEU 373 far 0 100 0 - 6.7-07.9 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 6.8-14.0 HB2 ARG 108 - QD1 LEU 73 far 0 87 0 - 6.8-17.1 HB2 LEU 62 - QD1 LEU 73 far 0 60 0 - 7.8-11.8 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.3-13.4 HB2 LEU 45 - QD1 LEU 373 far 0 68 0 - 9.5-18.6 HB3 ARG 74 - QD1 LEU 373 far 0 90 0 - 9.7-20.5 Violated in 2 structures by 0.03 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 2 out of 8 assignments used, quality = 0.98: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 1.7-4.0 4.1=86, 1783/2.1=80...(39) HD2 ARG 70 + QD1 LEU 73 OK 52 100 63 83 3.8-6.6 2606/4.9=26...(16) QD ARG 74 - QD1 LEU 73 poor 14 60 23 - 4.6-7.2 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 7.3-11.2 QD ARG 74 - QD1 LEU 373 far 0 60 0 - 7.7-07.9 HD2 ARG 70 - QD1 LEU 373 far 0 100 0 - 8.8-21.1 QD ARG 103 - QD1 LEU 373 far 0 83 0 - 9.0-11.9 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 9 assignments used, quality = 0.86: HA LEU 84 + QD1 LEU 73 OK 74 78 95 100 1.4-7.2 3.8/2997=68, 2940=64...(27) HA VAL 88 + QD1 LEU 73 OK 45 71 68 93 4.6-10.3 376/1927=46, 3.2/3148=36...(10) HA LEU 84 - QD1 LEU 373 far 8 78 10 - 2.1-18.4 HA VAL 88 - QD1 LEU 373 far 4 71 5 - 4.5-21.3 HA LEU 93 - QD1 LEU 73 far 0 97 0 - 8.1-13.4 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.4-12.5 HA2 GLY 94 - QD1 LEU 373 far 0 90 0 - 8.5-26.7 HA LEU 45 - QD1 LEU 373 far 0 78 0 - 8.7-20.3 HA2 GLY 94 - QD1 LEU 73 far 0 90 0 - 9.4-13.8 Violated in 1 structures by 0.13 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 1 out of 4 assignments used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 3.0-5.9 2972=96, 2973/2.1=87...(24) HA MET 83 - QD1 LEU 373 far 2 100 3 - 5.9-17.1 HD2 PRO 109 - QD1 LEU 73 far 0 100 0 - 6.2-15.9 HD2 PRO 109 - QD1 LEU 373 far 0 100 0 - 6.6-19.5 Violated in 17 structures by 0.51 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.99: HE3 TRP 72 + QD1 LEU 73 OK 97 100 98 100 2.2-5.4 210=67, 211/2.1=65...(15) HZ3 TRP 72 + QD1 LEU 73 OK 74 85 88 100 2.6-6.2 218/2.1=55, 2.5/210=49...(17) HZ3 TRP 72 - QD1 LEU 373 far 6 85 8 - 4.7-16.9 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 5.7-16.6 Violated in 10 structures by 0.22 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 9 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 97 100 98 100 3.0-5.8 198/2.1=82, 192/3110=57...(25) QE PHE 47 + QD1 LEU 73 OK 76 100 95 80 3.3-6.6 316/3148=29, 318/3115=23...(16) H TRP 72 + QD1 LEU 73 OK 72 76 98 98 2.0-5.7 4.6/1928=52, 1341/2.1=47...(14) HH2 TRP 72 + QD1 LEU 73 OK 55 60 93 100 3.1-6.3 ~198=50, 207/2.1=48...(20) H GLU 67 - QD1 LEU 73 far 6 85 8 - 5.6-8.3 HH2 TRP 72 - QD1 LEU 373 far 6 60 10 - 4.7-18.1 HZ2 TRP 72 - QD1 LEU 373 far 2 100 3 - 5.6-17.3 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 7.4-06.4 H TRP 72 - QD1 LEU 373 far 0 76 0 - 8.6-19.2 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 = 0.95: H LEU 87 + QD1 LEU 73 OK 95 100 95 100 1.6-7.2 1103=87, 1102/2.1=87...(17) H LEU 87 - QD1 LEU 373 far 5 100 5 - 2.3-19.7 H ARG 46 - QD1 LEU 73 far 0 73 0 - 7.8-11.6 Violated in 2 structures by 0.14 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.5-4.5 755=70, 106/2.1=65...(20) H ARG 108 - QD1 LEU 73 far 0 81 0 - 5.5-15.7 H ARG 108 - QD1 LEU 373 far 0 81 0 - 6.6-20.6 H LEU 73 - QD1 LEU 373 far 0 100 0 - 9.1-18.9 Violated in 9 structures by 0.25 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.7-4.5 4.9=100 H ARG 48 - QD1 LEU 73 far 2 73 3 - 6.4-9.7 H ARG 74 - QD1 LEU 373 far 0 100 0 - 8.5-18.8 H ARG 48 - QD1 LEU 373 far 0 73 0 - 9.2-19.5 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 0 99 0 - 6.9-96.9 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 10 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 84 97 100 86 2.0-3.2 8277/2.1=39, 754/106=31...(8) QD1 LEU 89 - QD2 LEU 73 far 7 92 8 - 4.4-10.0 QD1 LEU 89 - QD2 LEU 373 far 5 92 5 - 4.3-04.3 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 5.8-11.0 QD2 LEU 93 - QD2 LEU 373 far 0 99 0 - 6.0-03.7 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 7.3-98.7 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 7.3-11.9 HG LEU 73 - QD2 LEU 373 far 0 96 0 - 8.2-17.4 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 12 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 92 100 93 100 1.5-5.1 3115/2.1=71, 3133=60...(35) QD1 LEU 84 + QD2 LEU 73 OK 90 100 90 100 1.5-6.7 3067=78, 8312/2.1=65...(28) ?HB3 LEU 73 + QD2 LEU 73 OK 68 94 100 72 2.0-3.2 1918/2.1=24...(13) QD1 LEU 84 - QD2 LEU 373 far 10 100 10 - 1.6-98.1 QD1 LEU 87 - QD2 LEU 373 far 7 100 8 - 2.8-99.7 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 5.2-11.1 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 5.8-9.1 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 6.4-05.5 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.0-12.5 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 7.3-00.1 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 9.3-00.9 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 8 assignments used, quality = 0.96: QD1 LEU 84 +?HB3 LEU 73 OK 90 100 90 100 1.5-11.2 3067/1894=76...(19) QD1 LEU 87 +?HB3 LEU 73 OK 62 100 63 99 3.1-8.0 3115/1895=84...(17) QD1 LEU 84 -?HB3 LEU 373 far 10 100 10 - 3.8-18.3 QD1 LEU 87 -?HB3 LEU 373 far 2 100 3 - 4.2-18.1 Violated in 3 structures by 0.32 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.84: HE3 TRP 72 + HG LEU 73 OK 69 96 73 100 3.8-7.7 211/2.1=82, 208/3.0=74...(13) HZ3 TRP 72 + HG LEU 73 OK 49 68 73 100 3.1-8.9 218/2.1=58, ~207=57...(18) HZ3 TRP 72 - HG LEU 373 far 2 68 3 - 4.6-41.6 HE3 TRP 72 - HG LEU 373 far 0 96 0 - 6.4-39.2 Violated in 10 structures by 0.51 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 3 out of 6 assignments used, quality = 0.98: HZ2 TRP 72 + HG LEU 73 OK 87 100 88 100 3.2-7.0 198/2.1=92, ~207=59...(19) H TRP 72 + HG LEU 73 OK 77 81 98 98 2.3-6.1 1341/2.1=60, 4.6/1936=58...(12) QE PHE 47 + HG LEU 73 OK 22 100 53 43 4.3-7.9 1926/2.1=22, 1787/2.1=13...(4) HZ2 TRP 72 - HG LEU 373 far 0 100 0 - 6.6-42.1 QE PHE 47 - HG LEU 373 far 0 100 0 - 7.5-28.7 H GLU 67 - HG LEU 73 far 0 81 0 - 7.6-10.2 Violated in 3 structures by 0.03 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.9-5.0 1928/2.1=82, 106/2.1=79...(20) H ARG 78 - HG LEU 73 far 2 65 3 - 5.3-12.5 H ARG 108 - HG LEU 73 far 0 89 0 - 6.4-19.6 H ARG 108 - HG LEU 373 far 0 89 0 - 7.9-43.7 H LEU 73 - HG LEU 373 far 0 99 0 - 9.6-41.7 Violated in 11 structures by 0.35 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 12 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 poor 14 54 25 - 4.1-11.6 ?HB3 LEU 73 - QG ARG 74 poor 6 52 40 30 2.6-6.9 2680/4.4=16, 2683/4.4=10 QD2 LEU 45 - QG ARG 374 far 1 60 3 - 3.8-03.0 QD1 LEU 84 - QG ARG 374 far 1 54 3 - 4.1-07.8 QD1 LEU 87 - QG ARG 74 far 1 54 3 - 4.8-10.3 QD2 LEU 89 - QG ARG 374 far 0 56 0 - 5.0-09.0 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 6.1-13.4 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 6.7-16.2 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 6.7-05.9 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 6.8-14.1 QD1 LEU 87 - HG LEU 345 far 0 97 0 - 8.6-21.9 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 QD1 LEU 89 - QG ARG 374 far 3 58 5 - 3.0-07.7 HG LEU 73 - QG ARG 74 far 2 28 8 - 4.7-7.8 QD1 LEU 45 - QG ARG 374 far 1 60 3 - 4.2-01.8 QD1 LEU 89 - QG ARG 74 far 1 58 3 - 4.5-16.1 QD2 LEU 93 - QG ARG 374 far 0 37 0 - 7.5-07.2 QD2 LEU 93 - HG LEU 345 far 0 73 0 - 8.5-26.6 QD2 LEU 93 - QG ARG 74 far 0 37 0 - 9.5-18.0 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 11 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-3.2 3.1=90, 1942/2.1=55...(16) QB ALA 115 - QD1 LEU 89 poor 18 51 35 - 1.8-12.6 HB3 LEU 93 - QD1 LEU 89 poor 11 42 25 - 2.6-9.4 QB ALA 115 - QD1 LEU 389 far 5 51 10 - 1.8-07.4 HG LEU 62 - QD1 LEU 89 far 2 61 3 - 4.5-16.5 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 5.2-35.1 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 6.9-30.7 HB3 LEU 93 - QD1 LEU 345 far 0 81 0 - 8.4-28.0 Violated in 7 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 QB ALA 43 - QD1 LEU 45 poor 15 100 25 58 3.8-5.5 2.1/1948=25, ~1868=17...(6) HG2 LYS 80 - QD1 LEU 345 far 2 99 3 - 4.3-20.9 QG ARG 74 - QD1 LEU 389 far 2 31 5 - 3.0-07.7 QG ARG 74 - QD1 LEU 345 far 2 63 3 - 4.2-01.8 QG ARG 74 - QD1 LEU 89 far 1 31 3 - 4.5-16.1 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 5.3-7.9 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 5.5-16.2 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 6.0-12.8 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 6.1-14.6 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 6.7-11.7 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 6.8-9.9 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 6.8-12.9 QG ARG 48 - QD1 LEU 389 far 0 60 0 - 8.0-17.6 QG ARG 48 - QD1 LEU 345 far 0 100 0 - 8.2-11.9 QB ALA 43 - QD1 LEU 389 far 0 60 0 - 8.3-02.6 QG ARG 66 - QD1 LEU 45 far 0 76 0 - 8.8-14.8 QB ALA 95 - QD1 LEU 345 far 0 100 0 - 8.8-07.0 HG2 LYS 80 - QD1 LEU 45 far 0 99 0 - 9.4-21.9 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 2 out of 35 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 1.9-3.2 3.1=80, 1.8/1939=63...(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 19 59 33 - 1.8-15.8 QB LEU 84 - QD1 LEU 89 poor 12 61 20 - 1.6-7.4 QB ARG 48 - QD1 LEU 45 far 10 65 15 - 4.1-6.4 QD LYS 80 - QD1 LEU 345 far 5 93 5 - 2.6-06.1 HG3 PRO 109 - QD1 LEU 389 far 3 59 5 - 3.5-26.9 HB2 LEU 86 - QD1 LEU 89 far 3 57 5 - 4.0-7.9 HB2 ARG 108 - QD1 LEU 89 far 1 58 3 - 4.4-17.3 QE MET 83 - QD1 LEU 389 far 1 47 3 - 4.1-03.7 HG LEU 89 - QD1 LEU 389 far 1 38 3 - 4.1-34.2 HB2 LEU 86 - QD1 LEU 389 far 0 57 0 - 4.8-28.1 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 5.0-17.7 QE MET 83 - QD1 LEU 345 far 0 87 0 - 5.2-98.2 HG3 ARG 103 - QD1 LEU 389 far 0 54 0 - 5.6-35.2 HG2 ARG 78 - QD1 LEU 89 far 0 53 0 - 5.8-18.5 QE MET 83 - QD1 LEU 89 far 0 47 0 - 6.1-10.7 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 6.5-14.4 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 6.5-13.9 QE MET 83 - QD1 LEU 45 far 0 87 0 - 6.8-13.8 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 7.0-15.4 HG2 ARG 78 - QD1 LEU 389 far 0 53 0 - 7.0-20.9 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 7.1-28.8 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 7.2-12.9 HG2 ARG 70 - QD1 LEU 389 far 0 56 0 - 7.2-20.9 HB2 LEU 86 - QD1 LEU 345 far 0 98 0 - 7.8-21.5 HB2 ARG 108 - QD1 LEU 389 far 0 58 0 - 7.9-23.6 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 8.3-11.8 HB2 ARG 108 - QD1 LEU 45 far 0 99 0 - 8.8-24.4 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 8.9-15.9 QD LYS 80 - QD1 LEU 45 far 0 93 0 - 9.3-19.9 QB ARG 48 - QD1 LEU 345 far 0 65 0 - 9.4-10.2 HG2 ARG 70 - QD1 LEU 89 far 0 56 0 - 9.5-19.0 HG LEU 89 - QD1 LEU 45 far 0 73 0 - 9.5-17.8 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 1 out of 11 assignments used, quality = 0.97: HB3 LEU 45 + QD2 LEU 45 OK 97 99 100 98 2.0-3.2 3.1=63, 1939/2.1=48...(15) QB ALA 115 - QD2 LEU 89 poor 17 96 35 50 1.6-12.3 1680=35, 1687/3200=17 QB ALA 115 - QD2 LEU 389 far 10 96 10 - 1.7-08.5 HB3 LEU 93 - QD2 LEU 89 poor 10 59 53 31 2.1-8.4 ~3270=11, 4.0/1953=7...(6) HG LEU 62 - QD2 LEU 89 far 2 98 3 - 3.5-15.9 HB3 LEU 93 - QD2 LEU 389 far 1 59 3 - 3.2-36.4 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 5.2-32.0 HB3 LEU 93 - QD2 LEU 345 far 0 63 0 - 8.7-29.8 Violated in 9 structures by 0.14 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 18 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD2 LEU 45 poor 11 99 33 33 3.4-6.3 747/1954=20, 748/764=10...(4) HG2 LYS 80 - QD2 LEU 345 far 7 100 8 - 1.8-22.8 QG ARG 46 - QD2 LEU 45 lone 4 81 30 19 2.0-6.7 4.4/1955=18 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 4.8-6.9 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 4.9-13.9 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 5.9-9.3 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 6.3-11.3 QG ARG 48 - QD2 LEU 345 far 0 99 0 - 6.4-13.4 HG2 LYS 80 - QD2 LEU 89 far 0 98 0 - 7.4-17.1 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 7.6-18.8 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 8.6-08.5 QB ALA 43 - QD2 LEU 389 far 0 85 0 - 9.0-03.7 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 9.1-13.0 QB ALA 43 - QD2 LEU 89 far 0 85 0 - 9.2-14.9 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 40 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 1.9-3.2 3.1=75, 1.8/1942=56...(13) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 QB ARG 48 - QD2 LEU 45 poor 13 65 55 37 2.9-5.8 3.4/1954=19, 747/764=7...(6) QD LYS 80 - QD2 LEU 345 far 7 93 8 - 2.2-07.6 QB LEU 84 - QD2 LEU 89 far 5 98 5 - 4.0-8.7 HG3 ARG 103 - QD2 LEU 389 far 5 92 5 - 4.2-36.6 HG3 PRO 109 - QD2 LEU 389 far 2 97 3 - 3.7-28.3 HG3 PRO 109 - QD2 LEU 89 lone 1 97 30 4 2.1-15.5 1682/1942=4 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 4.5-17.1 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 4.6-13.4 HG2 ARG 78 - QD2 LEU 89 far 0 91 0 - 4.8-20.2 HG2 ARG 78 - QD2 LEU 389 far 0 91 0 - 5.3-22.4 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 5.8-35.6 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 5.8-17.5 HB2 LEU 86 - QD2 LEU 389 far 0 95 0 - 5.9-29.5 QE MET 83 - QD2 LEU 389 far 0 83 0 - 6.0-04.9 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 6.2-30.1 QE MET 83 - QD2 LEU 345 far 0 87 0 - 6.2-99.6 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.3-9.2 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 6.3-15.7 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 6.7-15.7 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 7.1-11.1 QE MET 83 - QD2 LEU 45 far 0 87 0 - 7.1-14.1 HB2 ARG 108 - QD2 LEU 45 far 0 99 0 - 7.2-25.3 QB ARG 48 - QD2 LEU 345 far 0 65 0 - 7.4-11.7 QD LYS 80 - QD2 LEU 89 far 0 90 0 - 7.6-15.9 QE MET 83 - QD2 LEU 89 far 0 83 0 - 7.8-12.3 QB ARG 48 - QD2 LEU 389 far 0 62 0 - 8.2-17.1 HB2 ARG 108 - QD2 LEU 389 far 0 96 0 - 8.6-25.1 HG2 ARG 70 - QD2 LEU 389 far 0 94 0 - 8.7-22.2 HG2 ARG 78 - QD2 LEU 345 far 0 95 0 - 8.8-15.8 HG3 ARG 123 - QD2 LEU 389 far 0 98 0 - 8.8-41.1 HG LEU 89 - QD2 LEU 45 far 0 73 0 - 8.9-18.1 HB2 LEU 86 - QD2 LEU 345 far 0 98 0 - 9.0-23.2 HB2 LEU 45 - QD2 LEU 345 far 0 100 0 - 9.3-23.2 HG3 ARG 123 - QD2 LEU 89 far 0 98 0 - 9.7-16.3 QB LEU 84 - QD2 LEU 345 far 0 100 0 - 9.8-09.7 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 6 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.0-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 6.7-13.7 QD1 LEU 87 - HB3 LEU 345 far 0 99 0 - 8.5-23.1 QD1 LEU 84 - HB3 LEU 345 far 0 99 0 - 9.2-21.1 QD1 LEU 65 - HB3 LEU 45 far 0 99 0 - 9.5-13.5 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 4 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 93 - HB3 LEU 345 far 0 73 0 - 8.9-27.7 HG LEU 73 - HB3 LEU 345 far 0 57 0 - 9.9-45.1 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 14 assignments used, quality = 0.88: HA ALA 42 + QD1 LEU 45 OK 71 83 100 86 1.7-3.2 1583/3.1=44, 1581=42...(7) HA ALA 43 + QD1 LEU 45 OK 58 99 78 76 2.6-5.2 1581=37, 1868/1939=32...(6) HA GLU 90 - QD1 LEU 389 far 6 61 10 - 4.3-33.8 HA2 GLY 39 - QD1 LEU 45 far 2 76 3 - 2.4-8.0 HA GLU 90 - QD1 LEU 89 far 2 61 3 - 4.3-6.1 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.2-11.2 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 7.7-12.9 HA ILE 100 - QD1 LEU 89 far 0 30 0 - 7.8-11.5 HA ILE 100 - QD1 LEU 389 far 0 30 0 - 8.1-35.3 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 8.4-14.7 HA GLU 90 - QD1 LEU 345 far 0 100 0 - 8.5-27.2 HA LEU 96 - QD1 LEU 389 far 0 33 0 - 9.3-36.9 HA LEU 68 - QD1 LEU 89 far 0 31 0 - 9.8-16.0 HA ALA 42 - QD1 LEU 389 far 0 44 0 - 9.9-26.0 Violated in 2 structures by 0.03 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 1.5-4.0 688/2.1=67, 690/2.1=64...(14) H LEU 45 - QG ARG 374 far 1 60 3 - 5.1-23.2 H LEU 93 - QG ARG 374 far 0 35 0 - 9.6-28.5 Violated in 10 structures by 0.19 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 8 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.7-3.6 688=95, 1949/2.1=76...(14) H LEU 93 - QD1 LEU 89 poor 9 45 20 - 2.8-7.4 H LEU 62 - QD1 LEU 89 far 0 60 0 - 6.5-17.2 H LEU 93 - QD1 LEU 389 far 0 45 0 - 7.0-33.0 H GLN 64 - QD1 LEU 89 far 0 52 0 - 7.8-17.8 H LEU 62 - QD1 LEU 389 far 0 60 0 - 8.4-30.2 H GLN 64 - QD1 LEU 389 far 0 52 0 - 9.5-28.1 H LEU 93 - QD1 LEU 345 far 0 85 0 - 9.9-25.9 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 3 out of 8 assignments used, quality = 0.91: H ALA 42 + QD1 LEU 45 OK 71 98 98 74 1.8-5.1 3.0/1948=47, ~1583=38...(4) H ALA 43 + QD1 LEU 45 OK 54 68 100 80 2.6-4.7 3.6/1948=42, 3.0/1948=39...(4) H GLU 85 + QD1 LEU 89 OK 30 54 85 64 3.4-7.2 1087/8247=45...(5) H GLU 85 - QD1 LEU 389 far 3 54 5 - 5.5-29.4 H VAL 119 - QD1 LEU 389 far 2 45 5 - 5.8-32.5 H VAL 119 - QD1 LEU 89 far 0 45 0 - 6.6-14.1 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 8.0-13.0 HE21 GLN 71 - QD1 LEU 389 far 0 42 0 - 9.1-21.1 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 1.7-4.6 669=100, 671/2.1=76...(12) H LEU 87 + QD1 LEU 89 OK 20 41 88 57 3.4-6.2 366/4.7=33, 1108/3.2=25...(4) H LEU 87 - QD1 LEU 389 far 2 41 5 - 4.7-28.5 H LEU 87 - QD1 LEU 45 far 0 78 0 - 7.6-15.0 H LEU 87 - QD1 LEU 345 far 0 78 0 - 9.7-21.8 Violated in 0 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 9 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.7-4.4 1949/2.1=71, 688/2.1=71...(12) H LEU 93 + QD2 LEU 89 OK 58 81 90 79 2.4-6.9 444/3185=36, 1175/3.2=34...(7) H LEU 93 - QD2 LEU 389 far 4 81 5 - 4.5-34.3 H LEU 62 - QD2 LEU 89 far 0 98 0 - 5.8-16.4 H LEU 62 - QD2 LEU 389 far 0 98 0 - 7.4-31.5 H GLN 64 - QD2 LEU 89 far 0 90 0 - 8.0-17.2 H LEU 45 - QD2 LEU 89 far 0 98 0 - 9.1-15.4 H GLN 64 - QD2 LEU 389 far 0 90 0 - 9.2-29.3 H LEU 93 - QD2 LEU 345 far 0 85 0 - 9.4-27.7 Violated in 4 structures by 0.02 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 8 assignments used, quality = 0.96: H ARG 48 + QD2 LEU 45 OK 96 100 98 98 3.8-6.2 748=94, 1958/764=62...(5) H ASP 120 - QD2 LEU 389 far 4 83 5 - 5.2-34.9 H ARG 74 - QD2 LEU 345 far 0 76 0 - 6.7-18.2 H ASP 120 - QD2 LEU 89 far 0 83 0 - 6.8-14.9 H ARG 74 - QD2 LEU 389 far 0 72 0 - 7.0-24.9 H ARG 74 - QD2 LEU 89 far 0 72 0 - 7.5-16.2 H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.0-12.8 H ARG 48 - QD2 LEU 389 far 0 98 0 - 9.9-29.8 Violated in 13 structures by 0.65 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 2.8-4.9 669/2.1=79, 667/3.1=76...(11) H LEU 87 - QD2 LEU 89 poor 16 62 25 - 5.4-7.2 H LEU 87 - QD2 LEU 389 far 0 62 0 - 6.9-29.9 H LEU 87 - QD2 LEU 45 far 0 65 0 - 7.3-14.7 Violated in 8 structures by 0.06 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.4-3.6 3.6=100 H LEU 87 - HA LEU 45 far 0 97 0 - 8.0-15.2 H LEU 87 - HA LEU 62 far 0 78 0 - 8.7-15.7 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 2.7-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 60 72 100 83 3.5-4.6 180/3.6=51, 911/5.0=32...(13) H LEU 93 - HA LEU 62 far 0 64 0 - 5.6-14.5 H LEU 93 - HA LEU 362 far 0 64 0 - 7.3-53.9 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.94: H ARG 48 + HA LEU 45 OK 94 100 100 94 2.9-4.5 138/759=59, 1954/764=49...(8) H ARG 74 - HA LEU 345 far 0 76 0 - 7.5-42.9 Violated in 1 structures by 0.02 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.4 3.5=100 H LEU 87 - QB ARG 46 far 0 76 0 - 8.8-13.8 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 2 assignments used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 1.8-3.7 664/2.1=93, 4.4=83...(10) H LEU 87 - QG ARG 46 far 0 90 0 - 9.7-15.5 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 4 assignments used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 1.9-3.5 664/2.9=84, 1961/2.1=83...(14) H LEU 87 - QD ARG 403 far 0 93 0 - 7.4-38.1 H LEU 87 - QD ARG 46 far 0 97 0 - 9.2-14.5 H LEU 87 - QD ARG 103 far 0 93 0 - 9.5-18.5 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 12 assignments used, quality = 0.96: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.2-4.3 2.9/445=66, 3562/2.5=60...(20) H ILE 100 + QD ARG 103 OK 57 95 63 97 4.1-6.8 3.0/3551=42, ~3548=36...(18) QE PHE 47 - QD ARG 46 far 5 100 5 - 4.7-9.4 HH2 TRP 72 - QD ARG 46 far 2 63 3 - 5.5-14.9 H ILE 100 - QD ARG 403 far 0 95 0 - 6.1-48.2 H TRP 72 - QD ARG 46 far 0 73 0 - 7.1-11.8 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 7.2-16.2 H ARG 103 - QD ARG 403 far 0 90 0 - 7.5-45.4 HZ2 TRP 72 - QD ARG 346 far 0 100 0 - 7.9-25.5 HH2 TRP 72 - QD ARG 346 far 0 63 0 - 8.1-26.3 H GLU 67 - QD ARG 46 far 0 87 0 - 8.1-12.3 QE PHE 47 - QD ARG 403 far 0 97 0 - 9.6-22.6 Violated in 5 structures by 0.05 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 5 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 8 60 13 - 3.4-6.9 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.4-9.8 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.2-16.1 HD2 ARG 108 - QG ARG 46 far 0 65 0 - 9.5-26.6 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 7.2-12.5 HB2 ARG 74 - QG ARG 346 far 0 93 0 - 9.1-24.3 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 19 assignments used, quality = 0.98: QB ARG 46 + QD ARG 46 OK 94 97 100 97 1.9-2.2 2.9=87, 2.5/1170=28...(11) HB3 ARG 103 + QD ARG 103 OK 69 80 100 87 2.0-3.4 3.4=51, 3.0/445=27...(14) HG LEU 122 - QD ARG 103 poor 16 97 28 60 3.7-7.3 2.1/4008=31, 2.1/4007=27...(10) HG LEU 118 - QD ARG 103 far 5 97 5 - 1.9-8.8 HB2 LEU 93 - QD ARG 103 far 2 96 3 - 3.3-12.2 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 5.4-8.2 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 5.5-11.2 HB3 ARG 103 - QD ARG 403 far 0 80 0 - 5.9-45.2 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 6.7-46.5 HB3 PRO 112 - QD ARG 103 far 0 61 0 - 6.9-13.5 HG LEU 122 - QD ARG 403 far 0 97 0 - 7.2-48.5 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 7.5-12.9 HB3 GLU 113 - QD ARG 103 far 0 83 0 - 8.4-16.8 HB2 ARG 74 - QD ARG 346 far 0 93 0 - 8.5-24.7 HB2 LEU 93 - QD ARG 403 far 0 96 0 - 8.8-44.4 HB2 LEU 65 - QD ARG 403 far 0 92 0 - 9.3-38.0 HB2 ARG 74 - QD ARG 403 far 0 88 0 - 9.8-31.2 HB3 GLU 81 - QD ARG 103 far 0 97 0 - 9.8-23.5 HG LEU 118 - QD ARG 403 far 0 97 0 - 9.8-41.3 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 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 346 far 0 63 0 - 7.9-25.5 HB3 MET 83 - QD ARG 346 far 0 93 0 - 7.9-24.4 HG2 LYS 80 - QD ARG 103 far 0 58 0 - 8.5-23.3 HB3 MET 83 - QD ARG 403 far 0 88 0 - 9.3-35.1 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 2.3-2.8 2.7=100 QD PHE 47 - HB3 PHE 92 far 2 66 3 - 5.6-13.5 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 6.9-32.9 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 7.6-14.9 HE21 GLN 105 - HB3 PHE 392 far 0 61 0 - 9.1-57.1 HE21 GLN 105 - HB3 PHE 47 far 0 97 0 - 9.9-22.6 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-3.1 4.0=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 7.8-21.1 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 9.3-50.7 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.1-3.7 4.0=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 7.9-14.7 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 2.3-2.7 2.7=100 HE21 GLN 105 - HB2 PHE 47 far 0 97 0 - 8.9-21.6 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 2.1-3.6 3.7=100 HE21 GLN 105 - HA PHE 47 far 0 97 0 - 9.1-22.8 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 4 assignments used, quality = 0.00: QG ARG 66 - HA PHE 47 far 0 60 0 - 7.9-10.3 QG ARG 74 - HA PHE 347 far 0 73 0 - 8.5-27.0 QB ALA 63 - HA PHE 47 far 0 95 0 - 9.3-11.1 Violated in 20 structures by 4.02 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.7-4.0 2486=99, 2.1/2487=63...(10) Violated in 1 structures by 0.01 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 far 15 97 15 - 4.6-12.1 HB2 ASP 37 - HB2 PHE 47 far 0 85 0 - 7.8-19.5 HB3 TRP 72 - HB2 PHE 347 far 0 97 0 - 8.2-39.3 QB TYR 52 - HB2 PHE 47 far 0 97 0 - 8.5-12.5 HD3 ARG 78 - HB2 PHE 347 far 0 100 0 - 9.0-38.7 Violated in 19 structures by 2.84 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 15 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.6 2.8=100 HG LEU 86 - QD ARG 348 far 11 85 13 - 2.9-34.6 HG LEU 86 - QD ARG 48 far 11 85 13 - 3.6-12.7 HB2 LEU 86 - QD ARG 48 far 8 78 10 - 4.8-12.4 QE MET 83 - QD ARG 348 far 7 95 8 - 3.6-09.5 HB2 LEU 86 - QD ARG 348 far 6 78 8 - 5.1-35.4 HB2 ARG 108 - QD ARG 48 far 6 76 8 - 2.4-23.0 HB3 ARG 74 - QD ARG 348 far 5 97 5 - 2.5-27.4 HG LEU 87 - QD ARG 348 far 4 78 5 - 5.5-33.4 HG2 ARG 78 - QD ARG 348 far 2 87 3 - 4.7-27.7 HG LEU 87 - QD ARG 48 far 2 78 3 - 5.4-12.6 HB2 ARG 108 - QD ARG 348 far 0 76 0 - 5.8-30.2 QB ARG 48 - QD ARG 348 far 0 100 0 - 6.1-22.4 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 6.2-11.1 QE MET 83 - QD ARG 48 far 0 95 0 - 7.4-12.7 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 HG LEU 45 - QD ARG 48 poor 18 90 20 - 4.0-9.0 HG2 LYS 80 - QD ARG 348 far 7 98 8 - 4.1-34.0 QG ARG 46 - QD ARG 48 far 0 90 0 - 5.7-9.3 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.8-10.1 QG ARG 48 - QD ARG 348 far 0 95 0 - 5.9-24.2 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.4-8.6 HG LEU 45 - QD ARG 348 far 0 90 0 - 7.8-35.0 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 QD ARG 48 - QG ARG 348 far 0 99 0 - 5.9-24.2 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 1.9-2.6 2.8=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 6.1-22.4 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 4 assignments used, quality = 0.94: QD PHE 47 + QD ARG 48 OK 94 97 100 98 4.4-5.2 1987/2.1=56, 2.2/1982=50...(7) HE21 GLN 105 - QD ARG 48 far 2 73 3 - 5.2-21.2 QD PHE 47 - QD ARG 348 far 0 97 0 - 8.4-19.6 HE21 GLN 105 - QD ARG 348 far 0 73 0 - 8.5-40.5 Violated in 16 structures by 0.15 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 7 assignments used, quality = 0.87: QE PHE 47 + QD ARG 48 OK 82 87 95 99 3.4-6.3 2.2/1981=79, ~1346=48...(6) HH2 TRP 72 + QD ARG 48 OK 30 97 40 79 4.3-10.6 134/2.5=73, 1988/2.1=13...(4) HZ2 TRP 72 - QD ARG 48 poor 20 78 25 - 4.5-12.5 HZ2 TRP 72 - QD ARG 348 far 8 78 10 - 4.1-33.3 HH2 TRP 72 - QD ARG 348 far 2 97 3 - 5.6-34.1 QE PHE 47 - QD ARG 348 far 0 87 0 - 7.9-20.6 H GLU 67 - QD ARG 48 far 0 100 0 - 10.0-13.2 Violated in 6 structures by 0.17 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-4.6 744=99, 747/2.1=98...(5) H ARG 74 - QD ARG 348 far 3 68 5 - 4.2-30.1 H ARG 48 - QD ARG 348 far 0 99 0 - 8.9-35.6 H ALA 55 - QD ARG 348 far 0 71 0 - 9.1-44.6 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 4 assignments used, quality = 0.00: H SER 79 - QD ARG 348 far 5 99 5 - 5.0-31.3 H GLN 105 - QD ARG 48 far 0 60 0 - 8.2-20.7 H GLN 105 - QD ARG 348 far 0 60 0 - 9.8-38.9 H GLY 39 - QD ARG 48 far 0 57 0 - 10.0-16.3 Violated in 20 structures by 5.96 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 5 99 5 - 4.9-38.8 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 3.3-5.7 1981/2.1=85, 137/747=71...(9) HE21 GLN 105 - QG ARG 48 far 2 93 3 - 4.4-19.3 Violated in 2 structures by 0.03 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.88: QE PHE 47 + QG ARG 48 OK 85 87 98 100 3.3-6.3 2.2/1987=82, ~1981=69...(7) HH2 TRP 72 + QG ARG 48 OK 23 97 28 86 5.8-11.7 134/3.2=79, 1982/2.1=25...(4) HZ2 TRP 72 - QG ARG 348 far 10 78 13 - 4.4-33.6 HZ2 TRP 72 - QG ARG 48 far 8 78 10 - 5.6-13.0 HH2 TRP 72 - QG ARG 348 far 5 97 5 - 5.9-34.3 QE PHE 47 - QG ARG 348 far 0 87 0 - 9.9-20.5 Violated in 3 structures by 0.05 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 3.2-4.0 4.4=100 H ARG 74 - QG ARG 348 far 0 89 0 - 5.9-30.3 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 3.2=100 HE ARG 48 - QG ARG 348 far 0 99 0 - 7.0-38.7 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 2 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.3 3.4=100 H ARG 74 - QB ARG 348 far 4 89 5 - 5.1-28.2 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 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.7-3.8 3.8=100 H ARG 108 - QB ARG 48 far 5 99 5 - 5.1-22.0 H LEU 84 - QB ARG 348 far 0 73 0 - 6.2-32.2 H ARG 78 - QB ARG 348 far 0 100 0 - 7.1-27.3 H ARG 108 - QB ARG 348 far 0 99 0 - 7.3-30.0 H LEU 84 - QB ARG 48 far 0 73 0 - 8.6-13.9 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 7 assignments used, quality = 0.99: QE PHE 47 + QB ARG 48 OK 99 100 100 99 2.8-5.9 ~1981=58, ~1987=58...(8) HZ2 TRP 72 - QB ARG 348 far 12 100 13 - 3.9-31.5 HZ2 TRP 72 - QB ARG 48 poor 9 100 30 31 4.1-11.9 ~1982=14, ~1988=11, 2.5/203=9 H TRP 72 - QB ARG 48 far 0 78 0 - 8.2-12.3 QE PHE 47 - QB ARG 348 far 0 100 0 - 9.3-18.7 H GLU 67 - QB ARG 48 far 0 83 0 - 9.7-12.3 H TRP 72 - QB ARG 348 far 0 78 0 - 10.0-26.3 Violated in 3 structures by 0.08 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.90: HE22 GLN 91 + HA ARG 48 OK 90 97 95 98 1.9-14.3 1.7/414=93, 1162/3.4=50 HE22 GLN 91 - HA ARG 348 far 5 97 5 - 2.8-53.3 Violated in 1 structures by 0.44 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.81: HE21 GLN 91 + HA ARG 48 OK 81 87 95 98 2.1-13.1 414=84, 1.7/1995=69...(4) HE21 GLN 91 - HA ARG 348 far 4 87 5 - 2.3-54.2 HE22 GLN 105 - HA ARG 48 far 2 100 3 - 6.2-21.1 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 8.2-14.7 HE22 GLN 105 - HA ARG 348 far 0 100 0 - 9.2-55.5 Violated in 1 structures by 0.40 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 3.0-3.7 141/3.6=90, 770=90...(4) QD PHE 92 - HA ARG 48 far 0 89 0 - 6.8-11.3 HE22 GLN 107 - HA ARG 48 far 0 100 0 - 7.5-21.6 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 2.5-4.2 322/3.0=79, 1981/1173=74...(7) HE21 GLN 105 - HA ARG 48 far 2 73 3 - 4.8-20.4 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 5 assignments used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 2.9-3.5 3.6=100 H ARG 108 - HA ARG 48 far 2 90 3 - 6.3-22.7 H LEU 84 - HA ARG 348 far 0 92 0 - 8.0-48.8 H ARG 78 - HA ARG 348 far 0 99 0 - 8.6-43.3 H ARG 108 - HA ARG 348 far 0 90 0 - 8.6-46.5 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 2.8-2.9 3.0=100 H ARG 74 - HA ARG 348 far 0 89 0 - 7.8-44.3 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 3 assignments used, quality = 0.00: H LEU 89 - HA ARG 48 far 0 100 0 - 7.7-10.3 H LEU 68 - HA ARG 48 far 0 100 0 - 8.2-10.2 H LEU 89 - HA ARG 348 far 0 100 0 - 9.8-53.5 Violated in 20 structures by 2.92 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.87: HA ARG 46 + HB2 CYS 49 OK 87 90 98 99 2.0-5.8 2003/1.8=85, 757/760=75...(5) HB3 SER 79 - HB2 CYS 349 far 0 100 0 - 7.0-48.3 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.8-15.1 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.2-16.9 HA GLN 105 - HB2 CYS 49 far 0 76 0 - 9.7-23.3 Violated in 4 structures by 0.09 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.56: HA ARG 46 + HB3 CYS 49 OK 56 92 63 97 3.1-7.2 2002/1.8=75, 757/761=73...(4) HB3 SER 79 - HB3 CYS 349 far 0 100 0 - 6.4-49.1 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.7-15.4 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 8.7-16.8 HA GLN 105 - HB3 CYS 49 far 0 78 0 - 8.9-23.5 Violated in 10 structures by 0.81 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.5-4.3 4.5=100 HE22 GLN 107 - HB3 CYS 49 far 0 90 0 - 8.1-25.8 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 9.9-14.6 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 4.1=99, 760/1.8=82...(4) H ARG 78 - HB3 CYS 349 far 0 95 0 - 8.0-42.9 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.6-4.4 4.5=100 HE22 GLN 107 - HB2 CYS 49 far 0 90 0 - 8.6-25.9 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 2.1-3.6 4.1=100 H ARG 78 - HB2 CYS 349 far 0 98 0 - 8.5-42.0 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 48 - HB3 PHE 50 far 18 100 18 - 5.8-7.2 QB ALA 95 - HB3 PHE 50 far 17 99 18 - 5.3-7.6 QG ARG 46 - HB3 PHE 50 far 5 60 8 - 5.1-10.2 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 6.8-9.9 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 7.6-11.6 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 7.8-13.5 HG2 LYS 80 - HB3 PHE 350 far 0 100 0 - 9.7-48.4 Violated in 18 structures by 0.74 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.3-4.2 279/2.6=94, 2013/1.8=82...(6) Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.3-6.1 2.1/2011=94, 284/2.6=89...(10) QD1 LEU 87 - HB3 PHE 50 far 15 100 15 - 5.8-12.3 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 6.9-11.1 QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 7.3-24.1 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 8.8-31.3 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 9.1-12.9 QD1 LEU 84 - HB3 PHE 50 far 0 100 0 - 9.6-16.1 Violated in 5 structures by 0.19 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.5-4.6 281/2.6=85, 2370=84...(13) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 8.8-13.5 Violated in 1 structures by 0.02 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 2 out of 6 assignments used, quality = 0.41: QB ALA 95 + HB2 PHE 50 OK 25 100 25 100 3.9-7.8 278/2.6=97, 1723/4.5=65...(4) QG ARG 48 + HB2 PHE 50 OK 22 100 25 88 5.7-7.5 777/772=73, 763/2026=46...(4) QG ARG 66 - HB2 PHE 50 far 0 78 0 - 7.7-10.5 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.9-11.5 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 8.5-13.6 HG2 LYS 80 - HB2 PHE 350 far 0 98 0 - 9.2-48.2 Violated in 18 structures by 1.09 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 3.0-5.2 279/2.6=92, 2009/1.8=76...(8) Violated in 3 structures by 0.04 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 1.7-3.6 281/2.6=86, 2011/1.8=79...(15) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.2-13.8 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 4 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.5-3.3 775=99, 772/1.8=86...(8) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.3-14.0 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 6.6-10.9 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 9.1-36.7 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 4 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.5-4.2 4.4=100 H GLU 90 - HB3 PHE 50 far 0 65 0 - 7.7-12.0 H ALA 63 - HB3 PHE 50 far 0 99 0 - 8.2-9.9 H THR 56 - HB3 PHE 350 far 0 100 0 - 9.9-56.8 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.6=100 HD2 HIS 51 - HB3 PHE 50 far 2 89 3 - 5.1-7.1 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.1-15.1 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.5=100 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 6.9-21.4 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 4 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.2 772=100, 775/1.8=84...(9) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.1-12.7 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 6.2-10.9 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 7.7-36.6 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.6 2.6=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.6-7.0 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 7.9-13.9 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 9.5-37.3 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.7-4.1 4.4=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 8.1-10.1 H THR 56 - HB2 PHE 350 far 0 100 0 - 9.7-56.8 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.0-5.0 141/775=85, 2026/1.8=80 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + HB2 PHE 50 OK 95 96 100 100 4.2-5.0 141/772=93, 2025/1.8=81...(4) Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.8-2.9 3.0=100 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 7.7-14.4 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 7.7-11.4 QD PHE 92 - HA PHE 50 far 0 85 0 - 7.8-13.0 HE22 GLN 107 - HA GLU 399 far 0 86 0 - 8.4-60.0 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.9-38.7 HE22 GLN 107 - HA PHE 50 far 0 100 0 - 9.1-23.0 HZ PHE 92 - HA GLU 99 far 0 83 0 - 9.5-13.7 QD PHE 92 - HA GLU 99 far 0 67 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.1-3.3 3.7=100 HD2 HIS 51 + HA PHE 50 OK 79 89 100 89 3.2-4.5 69=58, 320/796=42...(4) QE PHE 92 - HA GLU 99 far 0 45 0 - 8.8-12.3 QE PHE 92 - HA PHE 50 far 0 60 0 - 9.2-13.9 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 5 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.3 796=100, 75/81=41...(9) H THR 56 - HA PHE 350 far 0 100 0 - 7.6-59.0 H GLU 90 - HA PHE 50 far 0 65 0 - 9.6-12.3 H THR 56 - HA PHE 50 far 0 100 0 - 9.8-11.2 H ALA 63 - HA PHE 50 far 0 99 0 - 10.0-11.4 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 2.9=100 H GLU 99 - HA GLU 399 far 0 100 0 - 5.6-73.7 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 6 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 45 98 83 55 4.5-6.6 4.5/2033=26, 454/2032=21...(6) H ILE 100 - HA GLU 399 far 5 100 5 - 4.8-71.4 H ARG 103 - HA GLU 399 far 5 98 5 - 3.5-68.3 QE PHE 47 - HA PHE 50 far 0 85 0 - 5.9-8.3 H GLU 67 - HA PHE 50 far 0 61 0 - 9.9-11.6 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 3 assignments used, quality = 0.83: H GLN 101 + HA GLU 99 OK 83 90 100 92 4.5-5.5 453/2.9=53, 454/3.6=38...(8) H GLN 101 - HA GLU 399 far 5 90 5 - 5.8-69.6 H GLY 127 - HA GLU 99 far 0 98 0 - 7.4-20.5 Violated in 20 structures by 0.62 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.63: H ALA 102 + HA GLU 99 OK 63 79 100 80 4.1-5.2 458/3.6=34, 467/2032=34...(8) H ALA 102 - HA GLU 399 far 4 79 5 - 3.9-69.9 H GLY 106 - HA GLU 399 far 0 52 0 - 7.5-64.0 H GLY 106 - HA GLU 99 far 0 52 0 - 9.0-12.8 H LEU 62 - HA PHE 50 far 0 65 0 - 9.2-10.5 H ALA 102 - HA PHE 50 far 0 97 0 - 9.9-20.3 Violated in 14 structures by 0.18 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 2 out of 14 assignments used, quality = 0.77: QD1 ILE 100 + HA GLU 99 OK 67 71 95 99 3.6-5.4 2725/2.5=55, ~3477=40...(16) QG2 ILE 100 + HA GLU 99 OK 30 100 30 99 4.4-6.1 1613/3.5=66, 4.3/2032=50...(16) QD1 ILE 100 - HA GLU 399 far 9 71 13 - 3.6-42.3 QG2 ILE 100 - HA GLU 399 far 7 100 8 - 4.7-39.4 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 6.9-12.0 QD2 LEU 118 - HA GLU 99 far 0 97 0 - 7.1-12.5 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-10.3 QD2 LEU 86 - HA PHE 350 far 0 74 0 - 7.5-26.1 QD2 LEU 86 - HA PHE 50 far 0 74 0 - 7.6-15.3 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 7.7-14.5 QD2 LEU 118 - HA GLU 399 far 0 97 0 - 8.2-36.0 HB3 LEU 96 - HA GLU 399 far 0 92 0 - 8.6-69.1 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 9.5-27.5 QD1 LEU 118 - HA GLU 399 far 0 65 0 - 9.8-35.1 Violated in 5 structures by 0.05 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 3.5-5.7 281/81=87, 779/3.0=78...(7) Violated in 1 structures by 0.04 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 - HA PHE 50 far 0 65 0 - 8.3-11.7 Violated in 20 structures by 5.88 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 - 7.2-63.3 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 5 assignments used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 99 4.7-5.6 2041/1.8=80, 796/784=75...(4) HA ALA 102 - HB3 HIS 51 far 5 100 5 - 4.8-17.3 HA PRO 98 - HB3 HIS 51 far 1 57 3 - 5.6-13.8 HA ALA 102 - HB3 HIS 351 far 0 100 0 - 9.4-64.1 HA GLU 99 - HB3 HIS 51 far 0 83 0 - 9.9-17.5 Violated in 20 structures by 0.87 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 2.3-2.4 3.0=100 HA HIS 51 - HB3 HIS 351 far 0 100 0 - 9.0-61.9 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 3 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 5.6-8.0 HB3 HIS 51 - HB2 HIS 351 far 0 100 0 - 7.2-63.3 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 3 assignments used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 98 4.0-4.6 2038/1.8=78, 796/782=77...(4) HA ALA 102 - HB2 HIS 51 far 2 100 3 - 5.1-18.8 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 7.0-15.5 Violated in 1 structures by 0.05 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 10 assignments used, quality = 0.00: QG GLU 54 - HB3 HIS 351 far 5 93 5 - 4.2-50.3 QG GLU 125 - HB3 HIS 351 far 3 68 5 - 5.4-45.4 QG GLU 54 - HB3 HIS 51 far 0 93 0 - 7.5-11.1 HG2 PRO 58 - HB3 HIS 351 far 0 89 0 - 8.2-62.2 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 8.2-12.4 QB GLN 107 - HB3 HIS 351 far 0 81 0 - 8.5-37.5 HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 9.2-12.7 HB2 LEU 89 - HB3 HIS 351 far 0 96 0 - 9.3-60.8 HB2 LEU 89 - HB3 HIS 51 far 0 96 0 - 9.4-14.9 QB GLN 107 - HB3 HIS 51 far 0 81 0 - 9.7-21.0 Violated in 20 structures by 3.34 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.89: QG GLU 53 + HB3 HIS 51 OK 89 100 98 91 4.0-5.3 2086/1.8=67, 258/5.3=38...(5) QG GLU 53 - HB3 HIS 351 far 5 100 5 - 4.1-45.2 QG GLU 90 - HB3 HIS 51 far 0 97 0 - 7.1-11.4 QB GLU 85 - HB3 HIS 351 far 0 65 0 - 8.0-41.8 HB2 GLU 60 - HB3 HIS 351 far 0 73 0 - 8.6-58.0 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 9.2-12.4 Violated in 12 structures by 0.22 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 8 assignments used, quality = 0.00: QB GLU 54 - HB3 HIS 351 far 5 99 5 - 2.1-50.0 HG3 GLN 101 - HB3 HIS 51 far 3 65 5 - 1.8-12.8 HG LEU 93 - HB3 HIS 51 far 0 60 0 - 7.2-12.4 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 8.0-10.0 HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 8.3-13.8 HB2 ARG 103 - HB3 HIS 51 far 0 57 0 - 8.5-17.1 HG LEU 93 - HB3 HIS 351 far 0 60 0 - 8.6-60.6 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 9.5-15.7 Violated in 18 structures by 2.93 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.53: HG2 GLN 91 + HB3 HIS 51 OK 53 92 65 88 5.3-12.4 ~1406=65, 3.8/1408=56 HG2 GLN 91 - HB3 HIS 351 far 5 92 5 - 5.9-57.3 HG LEU 96 - HB3 HIS 51 far 4 81 5 - 4.9-10.4 HG2 ARG 103 - HB3 HIS 51 far 0 83 0 - 7.7-19.2 Violated in 19 structures by 1.63 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 95 + HB3 HIS 51 OK 97 97 100 100 1.8-3.9 8174=95, 1718/3.0=83...(7) QG ARG 48 - HB3 HIS 51 far 5 100 5 - 6.2-9.3 QB ALA 95 - HB3 HIS 351 far 0 97 0 - 7.2-36.6 Violated in 0 structures by 0.00 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 9 assignments used, quality = 0.00: QG GLU 54 - HB2 HIS 351 far 5 93 5 - 4.2-49.6 QG GLU 125 - HB2 HIS 351 far 0 68 0 - 6.5-44.6 HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 7.9-12.0 HG2 PRO 58 - HB2 HIS 351 far 0 89 0 - 8.3-61.4 QB GLN 107 - HB2 HIS 51 far 0 81 0 - 8.7-21.7 QG GLU 54 - HB2 HIS 51 far 0 93 0 - 8.7-12.0 QB GLN 107 - HB2 HIS 351 far 0 81 0 - 9.1-36.8 HB2 LEU 89 - HB2 HIS 51 far 0 96 0 - 9.1-15.2 HB2 LEU 89 - HB2 HIS 351 far 0 96 0 - 10.0-60.1 Violated in 19 structures by 3.53 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 1 out of 7 assignments used, quality = 0.78: QG GLU 53 + HB2 HIS 51 OK 78 83 100 95 4.6-5.4 2086=62, 2043/1.8=60...(6) QG GLU 53 - HB2 HIS 351 far 4 83 5 - 3.1-44.6 QG GLU 90 - HB2 HIS 51 far 0 99 0 - 6.9-11.7 QB GLN 59 - HB2 HIS 351 far 0 76 0 - 7.5-38.7 QB GLU 85 - HB2 HIS 351 far 0 97 0 - 7.8-41.2 HB2 GLU 60 - HB2 HIS 351 far 0 99 0 - 8.5-57.1 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 8.6-12.1 Violated in 20 structures by 0.40 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 7 assignments used, quality = 0.00: QB GLU 54 - HB2 HIS 351 far 5 99 5 - 2.8-49.3 HG3 GLN 101 - HB2 HIS 51 far 3 65 5 - 3.5-14.2 HG LEU 93 - HB2 HIS 51 far 0 60 0 - 7.3-13.4 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 8.6-10.8 HB2 ARG 103 - HB2 HIS 51 far 0 57 0 - 9.0-18.5 HG LEU 93 - HB2 HIS 351 far 0 60 0 - 9.4-59.9 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 9.5-13.7 Violated in 18 structures by 3.55 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 53 - HB2 HIS 351 far 5 95 5 - 3.3-63.1 HG2 ARG 78 - HB2 HIS 351 far 2 98 3 - 6.5-47.4 HB3 GLU 53 - HB2 HIS 51 far 2 95 3 - 6.5-8.4 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 7.0-8.9 HG LEU 86 - HB2 HIS 351 far 0 63 0 - 9.5-54.8 Violated in 19 structures by 1.88 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 95 + HB2 HIS 51 OK 99 99 100 100 3.1-4.2 8174/1.8=99, 1718/3.0=90...(6) QG ARG 48 - HB2 HIS 51 lone 0 96 45 1 5.3-8.7 QB ALA 95 - HB2 HIS 351 far 0 99 0 - 6.7-36.0 QG ARG 66 - HB2 HIS 51 far 0 92 0 - 9.8-14.1 Violated in 0 structures by 0.00 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 3.6-3.9 4.0=100 QD PHE 50 + HB3 HIS 51 OK 93 95 100 98 4.7-5.5 278/8174=67, 75/3.9=57...(7) QE PHE 92 - HB3 HIS 51 far 0 96 0 - 7.5-10.1 HD2 HIS 51 - HB3 HIS 351 far 0 100 0 - 7.8-63.6 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 8.0-43.1 QD PHE 50 - HB3 HIS 351 far 0 95 0 - 9.5-41.0 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 2.8-3.6 790/1.8=88, 151/3.0=82...(8) H TYR 52 - HB3 HIS 351 far 0 100 0 - 7.4-62.5 Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.5-3.9 3.9=100 H THR 56 - HB3 HIS 351 far 5 90 5 - 3.8-63.4 H GLU 90 - HB3 HIS 51 far 0 92 0 - 8.0-12.3 H THR 56 - HB3 HIS 51 far 0 90 0 - 8.7-9.8 H HIS 51 - HB3 HIS 351 far 0 99 0 - 9.0-60.9 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 2.7-3.5 4.0=100 QD PHE 50 + HB2 HIS 51 OK 90 95 100 95 4.3-5.1 75/782=57, 81/2041=53...(6) HD2 HIS 51 - HB2 HIS 351 far 0 100 0 - 7.4-62.9 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 8.6-42.3 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 8.7-11.0 QD PHE 50 - HB2 HIS 351 far 0 95 0 - 9.4-40.3 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.8-3.4 782=98, 784/1.8=82...(8) H THR 56 - HB2 HIS 351 far 5 90 5 - 3.7-62.6 H GLU 90 - HB2 HIS 51 far 0 92 0 - 8.0-12.4 H THR 56 - HB2 HIS 51 far 0 90 0 - 8.9-10.4 H HIS 51 - HB2 HIS 351 far 0 99 0 - 8.9-60.2 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 2.8-4.4 790=95, 151/3.0=80...(7) H TYR 52 - HB2 HIS 351 far 0 99 0 - 7.2-61.6 Violated in 4 structures by 0.02 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.6-2.9 1713=100, 246/2.3=82...(11) QG ARG 66 - QB TYR 52 far 8 76 10 - 5.5-10.8 QB ALA 95 - QB TYR 352 far 5 100 5 - 4.1-20.6 QG ARG 48 - QB TYR 52 far 0 100 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.6-5.1 1749=100, 252/2.3=94...(12) QD2 LEU 96 - QB TYR 352 far 10 100 10 - 2.9-21.8 Violated in 12 structures by 0.12 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 3 out of 17 assignments used, quality = 0.97: HD2 PRO 97 + QB TYR 52 OK 89 99 90 100 4.1-6.5 3426/2.3=74, ~241=69...(13) HA GLU 54 + QB TYR 52 OK 58 85 70 97 5.8-6.6 2184/2.3=66, 2183/229=64...(8) HD3 PRO 58 + QB TYR 52 OK 36 100 38 96 4.5-7.8 2161/2.3=75, 2160/229=52...(6) HA3 GLY 94 - QB TYR 52 poor 15 73 20 - 5.0-7.2 HA GLU 54 - QB TYR 352 far 4 85 5 - 5.1-47.1 HD3 PRO 98 - QB TYR 52 far 4 76 5 - 4.7-10.2 HD2 PRO 97 - QB TYR 352 far 2 99 3 - 5.7-47.5 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 7.3-19.3 HD3 PRO 58 - QB TYR 352 far 0 100 0 - 7.4-43.3 HA GLU 113 - QB TYR 352 far 0 93 0 - 7.5-37.0 HA GLU 113 - QB TYR 52 far 0 93 0 - 7.7-21.7 HA ARG 48 - QB TYR 52 far 0 78 0 - 7.9-10.1 HA ARG 66 - QB TYR 52 far 0 96 0 - 8.0-12.4 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 8.7-46.5 HA VAL 104 - QB TYR 52 far 0 92 0 - 9.2-11.9 HD3 PRO 112 - QB TYR 352 far 0 99 0 - 9.3-35.2 HA VAL 104 - QB TYR 352 far 0 92 0 - 9.6-40.1 Violated in 9 structures by 0.08 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 12 assignments used, quality = 0.74: QB ALA 63 + HA GLN 64 OK 58 62 100 94 3.7-4.0 911/2.9=50, 4.8=36...(11) QB ALA 117 + HA GLU 114 OK 37 59 95 66 2.9-5.1 1296/577=50...(4) HB2 LEU 96 - HA TYR 52 far 0 99 0 - 5.2-9.2 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 5.3-9.0 QB ALA 117 - HA GLU 414 far 0 59 0 - 5.9-31.2 QB ALA 63 - HA GLU 114 far 0 60 0 - 6.5-27.2 QB ALA 63 - HA GLU 414 far 0 60 0 - 7.3-28.4 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.6-9.5 HG3 ARG 70 - HA GLU 114 far 0 65 0 - 7.8-31.2 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 8.0-61.5 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.1-11.3 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.7-12.3 Violated in 12 structures by 0.10 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.2-2.3 2.3=100 QD TYR 52 - QB TYR 352 far 5 98 5 - 2.7-28.6 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 4.0-4.0 4.0=100 QE TYR 52 - QB TYR 352 far 5 100 5 - 3.2-29.2 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 = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 3.0-4.4 60/2.3=98, 262=84...(8) QE PHE 50 - QB TYR 352 far 0 97 0 - 7.5-24.9 Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.3 3.4=100 H TYR 52 - QB TYR 352 far 0 100 0 - 5.4-43.6 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 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.5-3.9 4.0=100 H GLU 54 + QB TYR 52 OK 68 93 83 89 5.0-6.3 61/2.3=41, ~2184=40...(7) H GLU 53 - QB TYR 352 far 5 100 5 - 5.3-43.7 H GLU 54 - QB TYR 352 far 5 93 5 - 3.3-47.5 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 4.3-4.9 2.2/41=100, 229/2.5=91...(10) QE TYR 52 - HA TYR 352 far 2 100 3 - 6.0-44.3 Violated in 2 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 2.1-2.7 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 5.4-43.5 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 3 out of 10 assignments used, quality = 0.99: QD PHE 50 + HA TYR 52 OK 95 97 100 98 3.6-4.5 278/8166=71, 2.2/2071=54...(6) QE PHE 92 + HA TYR 52 OK 75 93 95 84 3.6-12.4 160/8166=55, 109/2068=47...(5) QD PHE 50 + HA GLN 64 OK 60 64 95 98 4.6-7.5 275/3.0=71, 80/2.9=64...(6) HD2 HIS 51 - HA TYR 52 far 5 100 5 - 4.8-7.3 QE PHE 92 - HA TYR 352 far 5 93 5 - 4.5-41.2 QE PHE 92 - HA GLU 114 far 0 59 0 - 7.0-19.4 QE PHE 92 - HA GLU 414 far 0 59 0 - 8.1-36.2 HD2 HIS 51 - HA TYR 352 far 0 100 0 - 8.5-61.3 QE PHE 92 - HA GLN 64 far 0 61 0 - 9.3-20.0 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 50 + HA TYR 52 OK 99 100 100 99 2.0-3.4 60/41=71, 262/2.5=67...(9) QE PHE 50 + HA GLN 64 OK 56 69 85 94 4.4-6.9 264/3.0=64, ~275=35...(7) QE PHE 50 - HA TYR 352 far 0 100 0 - 9.3-39.5 Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.8 2.9=100 H TYR 52 - HA TYR 352 far 0 100 0 - 6.9-60.2 H GLN 71 - HA GLN 64 far 0 68 0 - 8.5-11.5 H TYR 52 - HA GLN 64 far 0 69 0 - 9.5-13.0 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 5 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 150/41=33...(6) H GLU 54 - HA TYR 352 far 0 93 0 - 4.9-64.8 H GLU 54 - HA TYR 52 far 0 93 0 - 5.6-6.2 H GLU 53 - HA TYR 352 far 0 100 0 - 7.2-60.5 H GLU 53 - HA GLN 64 far 0 70 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 1 out of 8 assignments used, quality = 0.96: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.7-3.9 1624=98, 1294/2.9=79...(10) QG2 THR 56 - HA GLU 53 poor 19 65 33 90 3.7-6.4 ~2101=33, ~2120=32...(11) QB ALA 116 - HA ALA 417 far 0 96 0 - 7.4-33.4 QB ALA 116 - HA GLU 353 far 0 98 0 - 8.4-33.0 QG2 THR 56 - HA GLU 353 far 0 65 0 - 8.5-34.3 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.5-22.5 HG3 GLN 91 - HA GLU 353 far 0 76 0 - 9.5-60.0 HG3 GLN 91 - HA GLU 53 far 0 76 0 - 9.9-16.3 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 3 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 4.9-45.3 HG3 PRO 112 - QG GLU 53 far 0 63 0 - 9.5-25.1 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 3 assignments used, quality = 0.99: QB ALA 55 + QG GLU 53 OK 99 99 100 100 3.5-4.8 1710=98, 1709/2.5=63...(12) QB ALA 102 - QG GLU 53 far 0 99 0 - 5.9-15.4 QB ALA 55 - QG GLU 353 far 0 99 0 - 6.1-21.9 Violated in 19 structures by 0.87 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.99: QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.8-4.1 2081/2.5=60, 1766=58...(17) QG2 THR 56 - QG GLU 353 far 0 99 0 - 6.7-17.8 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 7.6-15.4 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.1-10.8 HG3 GLN 91 - QG GLU 353 far 0 96 0 - 8.6-40.4 Violated in 1 structures by 0.01 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 96 - QG GLU 53 far 0 100 0 - 7.8-10.8 QG1 VAL 88 - QG GLU 53 far 0 97 0 - 7.9-14.6 QG2 ILE 100 - QG GLU 353 far 0 87 0 - 8.2-20.3 QD1 LEU 93 - QG GLU 53 far 0 89 0 - 8.4-12.2 HB3 LEU 96 - QG GLU 353 far 0 100 0 - 8.5-45.9 QG2 ILE 100 - QG GLU 53 far 0 87 0 - 8.6-11.1 Violated in 20 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 2.1-2.3 2.5=100 HG3 MET 83 - HG2 ARG 78 far 13 76 18 - 2.3-14.2 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 4.9-45.3 QG GLU 90 - HG2 ARG 378 far 0 65 0 - 5.0-28.6 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 5.3-10.4 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 7.3-59.8 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 8.3-10.9 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 9.6-41.8 QG GLU 90 - HG2 ARG 78 far 0 65 0 - 9.9-19.7 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 4 assignments used, quality = 0.91: QG2 THR 56 + HB3 GLU 53 OK 91 93 98 100 1.9-4.3 2078/2.5=70, 2082/1.8=65...(12) HG3 GLN 91 - HG2 ARG 378 far 0 62 0 - 8.7-42.5 QG2 THR 56 - HB3 GLU 353 far 0 93 0 - 9.5-32.9 Violated in 2 structures by 0.01 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 2.5-5.6 2081/1.8=78, 2078/2.5=72...(12) ?HB3 LEU 73 - QB ARG 70 poor 14 71 85 23 3.5-6.6 1905/2.5=11, 998/995=6...(5) HB3 LEU 62 - QB ARG 70 far 0 72 0 - 5.8-10.2 QG2 THR 56 - HB2 GLU 353 far 0 93 0 - 8.0-34.1 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 8.9-15.2 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 9.1-27.6 HB3 LEU 62 - HB2 GLU 53 far 0 89 0 - 9.3-14.0 Violated in 18 structures by 0.74 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 11 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 20 43 75 61 3.5-6.6 286/4.0=38, 213/2.5=16...(5) QG ARG 108 - QB ARG 370 far 4 72 5 - 3.0-18.3 QG ARG 108 - QB ARG 70 far 0 72 0 - 5.8-18.5 QB ALA 63 - QB ARG 70 far 0 86 0 - 6.5-8.8 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 8.3-11.8 QB ALA 117 - QB ARG 370 far 0 60 0 - 8.5-13.5 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 9.2-34.0 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 9.4-12.4 QB ALA 117 - QB ARG 70 far 0 60 0 - 9.6-22.7 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 9.7-16.5 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 6 assignments used, quality = 0.94: HA TYR 52 + QG GLU 53 OK 94 100 100 94 3.0-3.7 2073/801=62, 41/2088=55...(7) HA TYR 52 - QG GLU 353 far 2 100 3 - 5.5-43.3 HD2 PRO 58 - QG GLU 53 far 2 98 3 - 5.4-9.0 HA GLN 64 - QG GLU 53 far 0 83 0 - 7.9-10.1 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 8.9-44.8 HA ALA 63 - QG GLU 53 far 0 100 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 5.6-6.1 4.6/1710=70...(17) HD3 PRO 58 - QG GLU 53 far 10 97 10 - 5.0-9.2 HD3 PRO 98 - QG GLU 53 far 5 98 5 - 4.9-14.9 QA GLY 128 - QG GLU 353 far 0 96 0 - 7.2-25.7 HD2 PRO 97 - QG GLU 53 far 0 99 0 - 7.7-11.3 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 7.8-43.6 HA GLU 54 - QG GLU 353 far 0 100 0 - 7.8-47.6 HA GLU 113 - QG GLU 53 far 0 63 0 - 9.1-26.1 HA ARG 48 - QG GLU 53 far 0 99 0 - 9.5-11.0 HA VAL 104 - QG GLU 53 far 0 60 0 - 9.9-16.7 Violated in 20 structures by 0.80 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.99: HB2 HIS 51 + QG GLU 53 OK 99 100 100 100 4.6-5.4 1.8/2043=90, 2048=83...(6) HB2 HIS 51 - QG GLU 353 far 5 100 5 - 3.1-44.6 Violated in 8 structures by 0.06 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.8-5.6 2.2/2088=88, 235/1710=75...(11) QE TYR 52 - QG GLU 353 far 0 99 0 - 7.2-29.5 Violated in 17 structures by 0.19 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 3.4-4.2 41/2084=70, 2.2/2087=60...(11) QD TYR 52 - QG GLU 353 far 0 99 0 - 6.1-28.8 Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.98: HD2 HIS 51 + QG GLU 53 OK 86 100 100 86 3.3-5.0 4.2/258=45, 4.0/2043=45...(4) QD PHE 50 + QG GLU 53 OK 83 93 98 92 3.6-5.3 2.2/2090=48, 277/1607=41...(7) HD2 HIS 51 - QG GLU 353 far 2 100 3 - 3.5-45.1 QE PHE 92 - QG GLU 53 far 0 97 0 - 6.3-11.9 QD PHE 50 - QG GLU 353 far 0 93 0 - 6.4-25.0 QE PHE 92 - QG GLU 353 far 0 97 0 - 7.1-26.8 Violated in 1 structures by 0.01 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 4 assignments used, quality = 0.73: QE PHE 50 + QG GLU 53 OK 73 76 100 96 1.9-4.6 266/1607=48, 797/801=47...(8) QE PHE 50 - QG GLU 353 far 2 76 3 - 6.2-25.5 QD PHE 47 - QG GLU 53 far 0 73 0 - 8.1-10.8 HE21 GLN 105 - QG GLU 353 far 0 97 0 - 8.9-44.4 Violated in 0 structures by 0.00 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.99: H THR 56 + QG GLU 53 OK 94 95 100 100 3.1-4.1 814=91, 3.6/1710=61...(12) H HIS 51 + QG GLU 53 OK 86 100 100 87 3.6-4.9 784/2043=44, 782/2086=40...(6) H HIS 51 - QG GLU 353 far 2 100 3 - 4.8-42.6 H THR 56 - QG GLU 353 far 0 95 0 - 6.4-44.9 H ALA 63 - QG GLU 53 far 0 100 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.97: HE1 HIS 51 + QG GLU 53 OK 97 100 98 100 2.3-5.1 258=90, 259/2.5=84...(9) HE1 HIS 51 - QG GLU 353 far 5 100 5 - 3.0-47.5 H GLN 64 - QG GLU 53 far 0 68 0 - 6.7-8.6 H LEU 93 - QG GLU 53 far 0 81 0 - 8.2-11.8 Violated in 1 structures by 0.10 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.9-2.3 801=62, 2.9/96=57...(13) H GLU 54 + QG GLU 53 OK 88 97 100 91 4.1-4.6 718/96=48, 4.7/801=28...(11) H GLU 53 - QG GLU 353 far 0 100 0 - 5.4-44.2 H GLU 54 - QG GLU 353 far 0 97 0 - 5.5-48.0 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 7 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 1.7-4.8 816=85, 2096/1.8=73...(9) H HIS 51 - HB3 GLU 53 far 7 97 8 - 6.1-7.6 H HIS 51 - HB3 GLU 353 far 5 97 5 - 6.1-60.9 H GLU 90 - HG2 ARG 378 far 0 71 0 - 8.4-43.6 H HIS 51 - HG2 ARG 378 far 0 73 0 - 8.7-45.2 H ALA 63 - HB3 GLU 53 far 0 99 0 - 8.9-12.0 H THR 56 - HB3 GLU 353 far 0 85 0 - 9.7-63.5 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 2.7-3.7 803=80, 802/1.8=61...(7) H GLU 54 + HB3 GLU 53 OK 85 89 100 96 3.3-4.0 718/3.0=51, 4.6=49...(9) H GLU 53 - HB3 GLU 353 far 0 99 0 - 7.9-62.7 H GLU 54 - HB3 GLU 353 far 0 89 0 - 8.0-67.0 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 3.0-4.1 814/2.5=82, 816/1.8=79...(8) H HIS 51 - HB2 GLU 353 far 2 100 3 - 5.1-62.3 H HIS 51 - HB2 GLU 53 far 2 100 3 - 6.1-7.2 H ALA 63 - QB ARG 70 far 0 86 0 - 7.3-10.5 H ALA 63 - HB2 GLU 53 far 0 100 0 - 8.2-12.6 H THR 56 - HB2 GLU 353 far 0 99 0 - 8.2-64.9 H GLU 90 - QB ARG 70 far 0 58 0 - 8.8-14.5 H GLU 90 - QB ARG 370 far 0 58 0 - 9.5-29.4 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 2.7-3.7 802=67, 803/1.8=63...(6) H GLU 54 + HB2 GLU 53 OK 83 89 100 94 2.8-4.0 718/3.0=49, 4.6=45...(9) H GLU 53 - HB2 GLU 353 far 0 99 0 - 6.4-64.1 H GLU 54 - HB2 GLU 353 far 0 89 0 - 6.8-68.4 H ARG 44 - QB ARG 70 far 0 46 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.52: H GLN 71 + QB ARG 70 OK 52 53 100 99 2.0-3.3 4.0=86, 285/2.5=40...(11) H ARG 74 - QB ARG 70 poor 19 74 28 92 2.4-9.4 2610/2.5=57, 2604/2.5=40...(7) 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 5 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 2.9=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.1-2.2 718=87, 2097/3.0=23...(9) H GLU 53 - HA GLU 353 far 0 99 0 - 5.3-64.4 H GLU 54 - HA GLU 353 far 0 89 0 - 5.8-68.7 H GLU 54 - HA ALA 417 far 0 85 0 - 7.0-63.2 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 3 assignments used, quality = 0.87: HB3 GLU 53 + HB THR 56 OK 87 97 90 100 4.0-7.3 2081/2.1=80, ~2078=53...(14) HG3 PRO 112 - HB THR 356 far 0 83 0 - 9.7-50.9 HG3 PRO 112 - HB THR 56 far 0 83 0 - 9.9-29.5 Violated in 3 structures by 0.26 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.98: HB3 GLU 60 + HB THR 56 OK 98 98 100 100 2.4-4.1 2233/2.1=74, 3.0/2104=57...(20) HB2 GLU 53 - HB THR 56 far 12 78 15 - 4.0-6.2 HB3 GLU 60 - HB THR 356 far 0 98 0 - 6.9-58.7 QB GLU 54 - HB THR 56 far 0 78 0 - 7.2-8.7 QB GLU 54 - HB THR 356 far 0 78 0 - 8.5-47.0 HB3 PRO 98 - HB THR 56 far 0 99 0 - 9.4-21.6 HB2 GLU 53 - HB THR 356 far 0 78 0 - 9.5-61.7 Violated in 1 structures by 0.00 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 7 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 100 100 100 100 3.2-4.5 2078/2.1=72, 2.5/2101=54...(19) HB2 GLU 60 + HB THR 56 OK 78 78 100 100 1.8-5.5 1.8/2102=74, 2236/2.1=58...(21) HB3 GLN 64 - HB THR 56 far 0 99 0 - 6.4-7.6 HB2 GLU 60 - HB THR 356 far 0 78 0 - 6.8-58.5 QG GLU 53 - HB THR 356 far 0 100 0 - 7.8-42.0 QB GLU 67 - HB THR 56 far 0 68 0 - 9.2-12.2 HB2 LEU 68 - HB THR 56 far 0 92 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 60 + HB THR 56 OK 100 100 100 100 2.6-4.9 2231/2.1=79, 3.0/2102=64...(19) HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.0-9.9 HG2 GLU 60 - HB THR 356 far 0 100 0 - 8.7-58.9 Violated in 4 structures by 0.11 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.95: HG3 GLU 60 + HB THR 56 OK 95 95 100 100 1.7-4.0 1765/2.1=83, 3.0/2102=67...(19) HG3 GLU 60 - HB THR 356 far 0 95 0 - 8.0-58.2 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.0-9.9 HG2 GLU 67 - HB THR 56 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.8-4.0 1707/3.0=76, 8150/3.0=68...(13) QB ALA 55 - HA THR 356 far 0 100 0 - 6.1-37.0 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 5 assignments used, quality = 1.00: QG GLU 53 + HA THR 56 OK 100 100 100 100 4.6-5.7 2078/704=75, 814/3.0=70...(20) HB2 GLU 60 + HA THR 56 OK 78 78 100 100 1.7-4.5 2236/704=59, 3.0/2108=56...(15) HB2 GLU 60 - HA THR 356 far 4 78 5 - 4.4-61.2 HB3 GLN 64 - HA THR 56 far 0 99 0 - 8.5-9.7 QG GLU 53 - HA THR 356 far 0 100 0 - 8.7-42.7 Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 1.9-4.0 2229/704=86, 2105/110=63...(18) HG3 GLU 60 - HA THR 356 far 2 100 3 - 5.6-60.8 Violated in 0 structures by 0.00 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 6 assignments used, quality = 0.98: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 2.1-4.4 2102/110=90, 2233/704=81...(18) HB2 GLU 53 + HA THR 56 OK 61 87 70 100 4.7-6.7 2096/3.0=62, 2582/3.2=60...(16) HB3 GLU 60 - HA THR 356 far 5 95 5 - 4.4-61.3 QB GLU 54 - HA THR 56 far 0 68 0 - 6.7-7.5 QB GLU 54 - HA THR 356 far 0 68 0 - 8.2-47.6 HB3 PRO 98 - HA THR 56 far 0 100 0 - 9.7-21.2 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 0 assignments used, quality = 0.00: Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.48: HA GLU 54 + HA THR 56 OK 48 97 50 99 6.0-6.9 813/3.0=65, 1764/704=63...(7) HD3 PRO 58 - HA THR 56 far 7 68 10 - 4.5-7.4 HD3 PRO 58 - HA THR 356 far 2 68 3 - 6.1-63.7 HA GLU 54 - HA THR 356 far 0 97 0 - 8.2-63.8 HD3 PRO 98 - HA THR 56 far 0 99 0 - 8.5-19.9 HD2 PRO 97 - HA THR 56 far 0 76 0 - 8.9-15.5 Violated in 20 structures by 1.52 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 61 - QB ALA 55 far 0 100 0 - 5.4-6.4 QB ALA 61 - QB ALA 355 far 0 100 0 - 6.7-12.0 HB3 GLU 113 - QB ALA 355 far 0 73 0 - 8.1-31.7 HG LEU 96 - QB ALA 355 far 0 83 0 - 9.0-38.6 Violated in 20 structures by 2.34 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 4.6=100 HD3 PRO 58 - QB ALA 55 far 9 90 10 - 5.7-8.3 QA GLY 128 - QB ALA 355 far 5 99 5 - 5.3-22.1 HD3 PRO 58 - QB ALA 355 far 5 90 5 - 5.4-38.1 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 6.4-16.5 HA ARG 48 - QB ALA 355 far 0 100 0 - 7.1-32.8 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 8.6-13.0 HA GLU 54 - QB ALA 355 far 0 100 0 - 9.4-39.7 Violated in 20 structures by 0.37 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.83: QG2 THR 56 + HA ALA 55 OK 83 85 100 98 4.3-5.4 818/3.6=59, 812/3.0=59...(7) QG2 THR 56 - HA ALA 355 far 0 85 0 - 6.7-36.2 HB3 LEU 62 - HA ALA 355 far 0 96 0 - 8.6-59.0 HG3 GLN 91 - HA ALA 355 far 0 76 0 - 8.7-59.9 Violated in 20 structures by 0.81 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.8-4.4 808/3.0=79, 2.5/2117=66...(6) HB3 GLU 60 - HA ALA 355 far 5 97 5 - 3.4-64.5 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 6.6-8.6 HB3 PRO 98 - HA ALA 55 far 0 68 0 - 8.1-20.8 QB GLU 54 - HA ALA 355 far 0 100 0 - 9.9-51.5 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 61 - HA ALA 355 far 3 60 5 - 6.1-34.8 QB ALA 61 - HA ALA 55 far 2 60 3 - 6.5-8.0 HB3 GLU 113 - HA ALA 355 far 0 100 0 - 9.1-59.2 Violated in 20 structures by 1.98 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.6-4.9 2.5/2115=74, 813/3.6=57...(10) HD3 PRO 58 - HA ALA 55 far 9 90 10 - 5.4-8.6 HD3 PRO 58 - HA ALA 355 far 5 90 5 - 4.4-67.0 QA GLY 128 - HA ALA 355 far 0 99 0 - 7.6-47.4 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 7.8-19.1 HA ARG 48 - HA ALA 355 far 0 100 0 - 8.7-59.7 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 8.9-14.3 HA GLU 54 - HA ALA 355 far 0 100 0 - 9.1-68.2 Violated in 13 structures by 0.02 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.98: HE21 GLN 64 + HB THR 56 OK 94 99 95 100 3.5-7.6 1.7/184=68, 919/2.1=61...(12) H GLY 57 + HB THR 56 OK 62 63 100 99 3.7-4.5 3.6/110=78, 4.7=68...(11) H GLY 57 - HB THR 356 far 0 63 0 - 6.5-60.9 HE21 GLN 59 - HB THR 56 far 0 68 0 - 7.4-11.3 Violated in 1 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.9-3.7 4.0=87, 3.0/110=82...(11) H ALA 63 - HB THR 56 far 0 99 0 - 5.5-7.9 H HIS 51 - HB THR 56 far 0 98 0 - 6.4-9.2 H THR 56 - HB THR 356 far 0 87 0 - 8.1-60.0 H HIS 51 - HB THR 356 far 0 98 0 - 9.7-57.3 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.77: H GLU 53 + HB THR 56 OK 77 83 100 93 2.9-5.9 4.1/2101=57, 4.8/44=43...(10) H GLN 59 - HB THR 56 poor 18 78 23 - 4.7-7.9 H GLN 59 - HB THR 356 far 0 78 0 - 8.8-59.3 Violated in 4 structures by 0.12 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.0-3.5 3.6=100 HE21 GLN 64 - HA THR 56 far 5 92 5 - 4.9-9.3 H GLY 57 - HA THR 356 far 2 81 3 - 4.9-63.5 HE21 GLN 59 - HA THR 56 far 0 85 0 - 5.8-10.8 HE21 GLN 64 - HA THR 356 far 0 92 0 - 8.4-57.9 HE21 GLN 59 - HA THR 356 far 0 85 0 - 8.8-61.7 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 5 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 6.2-8.9 H THR 56 - HA THR 356 far 0 100 0 - 6.5-62.3 H HIS 51 - HA THR 56 far 0 100 0 - 9.0-10.6 H HIS 51 - HA THR 356 far 0 100 0 - 9.4-58.0 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.79: H GLY 57 + HA ALA 55 OK 79 81 100 98 3.6-5.0 8151/2.1=81, 4.3/2114=59...(6) H GLY 57 - HA ALA 355 far 4 81 5 - 6.0-66.8 HE21 GLN 59 - HA ALA 355 far 4 76 5 - 4.9-65.0 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 6.8-13.3 H ALA 95 - HA ALA 355 far 0 85 0 - 9.9-66.0 Violated in 2 structures by 0.01 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.6 3.6=100 H HIS 51 - HA ALA 355 far 0 96 0 - 6.9-62.4 H ALA 63 - HA ALA 355 far 0 92 0 - 6.9-60.4 H THR 56 - HA ALA 355 far 0 100 0 - 7.8-65.6 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 3.0=100 H ASP 120 - HA ALA 355 far 0 90 0 - 9.1-66.5 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 8 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.8 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 10 100 10 - 3.2-7.3 H GLY 57 - HA3 GLY 357 far 5 100 5 - 2.0-64.2 H ALA 95 - HA3 GLY 57 far 0 100 0 - 5.8-12.1 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 6.5-62.3 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 8.7-17.1 H ALA 95 - HA3 GLY 357 far 0 100 0 - 9.2-63.8 H LEU 122 - HA3 GLY 57 far 0 60 0 - 9.9-22.2 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 9 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.7 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 17 100 18 - 4.3-8.1 H GLY 57 - HA2 GLY 357 far 5 99 5 - 2.2-64.7 H ALA 95 - HA2 GLY 57 far 0 98 0 - 6.0-13.3 HE21 GLN 59 - HA2 GLY 357 far 0 100 0 - 7.1-62.8 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 7.3-11.9 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 8.6-15.7 HE21 GLN 64 - HA2 GLY 357 far 0 60 0 - 9.3-59.1 H ALA 95 - HA2 GLY 357 far 0 98 0 - 9.4-62.4 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 6 assignments used, quality = 0.74: H GLN 59 + HA2 GLY 57 OK 56 60 100 94 3.0-4.9 170/1.8=55, 832/3.7=48...(7) H GLU 53 + HA2 GLY 57 OK 24 95 63 41 1.8-6.9 159/2.9=27, 2130/1.8=19 H GLU 54 + HA2 GLY 57 OK 20 73 33 84 4.4-7.5 ~2185=42, 159/2.9=31...(5) H GLN 59 - HA2 GLY 357 far 3 60 5 - 5.5-63.0 H GLU 54 - HA2 GLY 357 far 2 73 3 - 6.3-65.3 H GLU 53 - HA2 GLY 357 far 0 95 0 - 7.2-61.0 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 3 out of 6 assignments used, quality = 0.80: H GLN 59 + HA3 GLY 57 OK 55 60 100 91 3.0-5.1 170=55, 832/3.7=42...(5) H GLU 54 + HA3 GLY 57 OK 40 73 75 73 4.5-7.4 ~2185=34, 159/2.9=27...(5) H GLU 53 + HA3 GLY 57 OK 25 95 75 36 1.9-6.8 159/2.9=23, 2129/1.8=16 H GLN 59 - HA3 GLY 357 far 2 60 3 - 5.2-62.5 H GLU 54 - HA3 GLY 357 far 0 73 0 - 6.3-66.7 H GLU 53 - HA3 GLY 357 far 0 95 0 - 7.4-62.4 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.84: QG2 VAL 119 + HB2 PRO 58 OK 84 99 85 100 1.6-17.3 2140/1.8=77, 2156/3.0=59...(22) QG2 VAL 119 - HB2 PRO 358 far 15 99 15 - 1.9-32.4 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.9-11.0 QD2 LEU 87 - HB2 PRO 58 far 0 71 0 - 9.7-17.5 Violated in 3 structures by 1.69 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HB2 PRO 58 OK 85 100 85 100 1.7-19.5 2138/1.8=87, 2.1/8259=69...(20) QB ALA 116 - HB2 PRO 358 far 15 100 15 - 1.5-31.3 Violated in 5 structures by 2.20 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 2.0-14.9 2.1/2131=86, 2139/1.8=80...(24) QG1 VAL 119 - HB2 PRO 358 far 15 100 15 - 2.7-31.8 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 7.1-17.8 Violated in 3 structures by 1.34 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLU 113 - HB2 PRO 58 poor 16 87 33 58 5.1-24.8 3842/2132=49...(3) HD2 PRO 97 - HB2 PRO 58 far 10 100 10 - 4.0-12.3 HA GLU 113 - HB2 PRO 358 far 7 87 8 - 5.3-53.5 HA GLU 54 - HB2 PRO 358 far 5 92 5 - 5.5-63.4 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 6.6-9.2 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 7.0-15.3 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 7.1-15.5 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 8.1-23.0 HD3 PRO 58 - HB2 PRO 358 far 0 100 0 - 8.2-61.6 HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 8.3-63.7 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 9.2-55.6 HD3 PRO 112 - HB2 PRO 358 far 0 97 0 - 9.2-49.5 QA GLY 128 - HB2 PRO 58 far 0 78 0 - 9.5-25.6 HA ARG 66 - HB2 PRO 58 far 0 90 0 - 9.5-13.5 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 7 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 0 100 0 - 6.6-8.3 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.1-25.3 HD2 PRO 58 - HB2 PRO 358 far 0 97 0 - 7.5-61.2 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 7.6-56.0 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.5-10.8 HA GLU 85 - HB2 PRO 58 far 0 63 0 - 8.7-21.5 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 8 assignments used, quality = 0.85: HA ALA 116 + HB2 PRO 58 OK 85 100 85 100 1.5-21.6 8252/1.8=89, 2.1/2132=76...(22) HA ALA 116 - HB2 PRO 358 far 15 100 15 - 1.7-57.7 HA LEU 89 - HB2 PRO 58 far 5 97 5 - 5.5-16.9 HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.1-21.2 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 6.6-55.3 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 6.9-14.9 QA GLY 106 - HB2 PRO 358 far 0 65 0 - 9.4-39.6 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 9.4-58.6 Violated in 5 structures by 2.40 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 103 - HB2 PRO 358 far 0 78 0 - 8.0-59.7 HD2 PRO 112 - HB2 PRO 58 far 0 65 0 - 8.5-24.5 HA GLU 99 - HB2 PRO 358 far 0 98 0 - 9.0-65.4 HD2 PRO 112 - HB2 PRO 358 far 0 65 0 - 9.3-48.9 HA ARG 103 - HB2 PRO 58 far 0 78 0 - 9.7-17.1 Violated in 20 structures by 5.00 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 116 + HB3 PRO 58 OK 84 99 85 100 1.8-18.4 2.1/8252=66, 2132/1.8=59...(21) QB ALA 116 - HB3 PRO 358 far 15 99 15 - 3.0-31.5 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.7-8.9 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 9.8-32.2 Violated in 11 structures by 2.36 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.83: QG1 VAL 119 + HB3 PRO 58 OK 83 98 85 100 2.1-13.8 2.1/2140=81, 2133/1.8=67...(24) QG1 VAL 119 - HB3 PRO 358 far 15 98 15 - 2.8-33.2 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 7.8-17.9 Violated in 4 structures by 1.37 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 1.6-16.2 2131/1.8=74, 2.1/2139=64...(23) QG2 VAL 119 - HB3 PRO 358 far 15 99 15 - 1.8-33.5 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.2-11.1 Violated in 3 structures by 1.69 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 14 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 55 100 65 85 4.1-13.8 3423/2173=30...(12) HA GLU 54 - HB3 PRO 358 far 5 92 5 - 5.6-65.0 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.9-24.4 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 6.2-53.7 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 6.5-8.6 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 7.0-15.6 HD3 PRO 58 - HB3 PRO 358 far 0 100 0 - 7.0-61.9 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 7.9-15.8 HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 8.2-65.3 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 8.6-57.3 HD3 PRO 112 - HB3 PRO 358 far 0 97 0 - 8.7-51.2 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 8.7-22.7 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 9.7-13.2 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 7 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.1-8.1 HD2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.2-62.0 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 7.8-25.0 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 8.5-56.2 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 9.0-11.8 HA GLU 85 - HB3 PRO 58 far 0 76 0 - 9.7-21.6 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 14 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 QB GLN 59 + HD2 PRO 58 OK 34 63 55 98 4.0-6.1 3.2/832=64, ~834=38...(9) HG3 PRO 97 - HD2 PRO 58 far 9 87 10 - 5.0-10.5 HB3 PRO 58 - HD2 PRO 358 far 0 99 0 - 6.2-62.0 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 7.3-66.6 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 7.3-55.6 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 7.5-24.7 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 7.6-25.6 HG3 PRO 98 - HD2 PRO 58 far 0 83 0 - 7.8-16.8 QB GLN 59 - HD2 PRO 358 far 0 63 0 - 7.9-45.1 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 8.2-14.8 QG PRO 126 - HD2 PRO 58 far 0 93 0 - 8.4-26.3 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 8.8-15.0 QB GLN 105 - HD2 PRO 58 far 0 95 0 - 9.8-17.6 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 6 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 10 99 10 - 4.4-9.6 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 7.1-14.1 HB2 PRO 58 - HD2 PRO 358 far 0 100 0 - 7.5-61.2 QG GLN 105 - HD2 PRO 58 far 0 100 0 - 9.4-16.8 HB2 PRO 98 - HD2 PRO 58 far 0 100 0 - 9.7-17.5 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 2.7-17.5 2156/1.8=86, 1760=80...(15) QG2 VAL 119 - HD2 PRO 358 far 17 99 18 - 3.5-34.8 HG LEU 65 - HD2 PRO 58 far 0 100 0 - 8.3-13.4 Violated in 5 structures by 1.78 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 11 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 far 9 92 10 - 3.9-6.2 HD3 PRO 58 - HD2 PRO 358 far 5 100 5 - 4.4-64.4 HA GLU 54 - HD2 PRO 358 far 5 92 5 - 3.6-66.2 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.8-10.6 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 6.2-14.8 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 7.0-66.7 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 7.6-56.2 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.4-28.1 QA GLY 128 - HD2 PRO 58 far 0 78 0 - 9.3-25.4 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.4-14.7 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 9 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 2.3-3.6 3.7=97, 831/832=20...(4) HA2 GLY 57 - HD2 PRO 358 far 5 90 5 - 3.3-64.4 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 5.9-9.0 HA THR 56 - HD2 PRO 58 far 0 60 0 - 6.1-7.4 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 6.2-63.8 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.5-24.2 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 6.9-8.9 HA THR 56 - HD2 PRO 358 far 0 60 0 - 7.3-63.2 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 7.9-65.1 Violated in 1 structures by 0.01 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.2-3.6 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 5 99 5 - 3.0-64.0 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 - HD2 PRO 358 far 0 100 0 - 6.6-61.0 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 58 - HD3 PRO 358 far 2 100 3 - 4.4-64.4 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 4.7-8.3 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 8.1-60.0 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 9.9-27.2 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.1-3.7 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 5 99 5 - 2.8-64.4 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 - HD3 PRO 358 far 0 100 0 - 6.9-60.9 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 12 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 53 76 73 95 4.0-6.1 3.2/834=44, ~832=29...(12) HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 5.6-11.2 HB3 PRO 58 - HD3 PRO 358 far 0 96 0 - 7.0-61.9 HG3 PRO 98 - HD3 PRO 58 far 0 92 0 - 7.7-17.3 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 7.9-26.1 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 8.0-54.4 QG PRO 126 - HD3 PRO 58 far 0 85 0 - 8.0-27.7 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 8.1-24.5 QB GLN 59 - HD3 PRO 358 far 0 76 0 - 8.2-45.6 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 8.6-65.4 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 9.1-14.8 Violated in 10 structures by 0.08 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 - HD3 PRO 58 far 15 99 15 - 3.7-21.8 QG GLU 54 - HD3 PRO 358 far 5 100 5 - 4.2-49.2 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.0-8.3 HB VAL 119 - HD3 PRO 358 far 0 99 0 - 5.8-62.2 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 5.8-11.3 HG2 PRO 58 - HD3 PRO 358 far 0 100 0 - 6.6-64.1 HB2 LEU 89 - HD3 PRO 58 far 0 100 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 12 99 13 - 3.7-9.5 HB2 PRO 58 - HD3 PRO 358 far 0 100 0 - 8.2-61.6 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 8.8-14.4 HB2 PRO 98 - HD3 PRO 58 far 0 100 0 - 9.6-16.3 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 9.7-62.6 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.84: QG2 VAL 119 + HD3 PRO 58 OK 84 99 85 100 3.3-18.7 2145/1.8=67, 2140/3.0=63...(20) QG2 VAL 119 - HD3 PRO 358 far 15 99 15 - 3.8-35.1 HG LEU 65 - HD3 PRO 58 far 0 100 0 - 8.6-13.0 Violated in 9 structures by 1.99 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 21 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-2.7 2.3=100 HA GLU 54 - HG2 PRO 358 far 5 92 5 - 3.2-65.4 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 4.9-13.1 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 4.9-8.1 HD3 PRO 58 - HG2 PRO 358 far 0 100 0 - 6.6-64.1 HD2 PRO 40 - HG2 PRO 340 far 0 58 0 - 6.8-34.8 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 7.5-25.7 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 7.6-65.7 HA LYS 80 - HG2 PRO 40 far 0 66 0 - 7.8-22.4 HA GLU 81 - HG2 PRO 340 far 0 87 0 - 7.8-42.0 HD3 PRO 98 - HG2 PRO 58 far 0 85 0 - 7.8-16.9 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 7.9-55.9 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 8.3-24.6 HD3 PRO 98 - HG2 PRO 340 far 0 83 0 - 8.3-54.6 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 8.7-17.6 HA GLU 81 - HG2 PRO 40 far 0 87 0 - 9.0-25.6 HA ARG 48 - HG2 PRO 40 far 0 85 0 - 9.0-18.2 HD2 PRO 126 - HG2 PRO 58 far 0 99 0 - 9.4-27.9 QA GLY 128 - HG2 PRO 358 far 0 78 0 - 9.7-45.6 HA LYS 80 - HG2 PRO 340 far 0 66 0 - 9.9-38.1 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 5.5-63.6 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 6.3-9.2 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.9-26.6 HA LEU 68 - HG2 PRO 340 far 0 58 0 - 9.0-38.6 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 9.2-58.4 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 9.3-60.3 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 9.4-17.5 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 - 8.1-60.1 HA GLU 125 - HG2 PRO 58 far 0 95 0 - 8.9-26.3 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 2.0-4.4 230/3.0=85, 2.2/2161=84...(14) QE TYR 52 - HD3 PRO 358 far 5 96 5 - 3.4-44.9 Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.88: QD TYR 52 + HD3 PRO 58 OK 88 90 98 100 2.9-6.2 2.2/2160=65, 42/3.6=65...(16) QD TYR 52 - HD3 PRO 358 far 5 90 5 - 5.5-44.0 Violated in 14 structures by 0.78 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.79: HE22 GLN 59 + HD3 PRO 58 OK 70 81 88 100 1.6-8.2 ~846=63, 1.7/843=61...(11) QD PHE 92 + HD3 PRO 58 OK 31 89 35 99 5.0-14.5 ~2170=48, ~2175=47...(14) QD PHE 92 - HD3 PRO 358 far 0 89 0 - 7.1-41.2 H LEU 96 - HD3 PRO 58 far 0 100 0 - 7.8-12.1 H LEU 96 - HD3 PRO 358 far 0 100 0 - 8.3-63.7 HE22 GLN 59 - HD3 PRO 358 far 0 81 0 - 9.3-63.0 Violated in 6 structures by 0.16 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 10 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 3.3-4.8 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 94 99 95 100 2.6-6.6 846/1.8=77, 843=65...(14) H GLY 57 - HD3 PRO 358 far 5 97 5 - 3.2-64.7 H ALA 95 - HD3 PRO 58 far 0 96 0 - 7.5-13.1 H LEU 122 - HD3 PRO 58 far 0 85 0 - 8.1-22.5 HE21 GLN 59 - HD3 PRO 358 far 0 99 0 - 8.6-62.8 H LEU 122 - HD3 PRO 358 far 0 85 0 - 8.9-66.3 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.9-12.8 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 9.5-14.6 H ALA 95 - HD3 PRO 358 far 0 96 0 - 9.6-62.3 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...(16) H ALA 116 - HD3 PRO 58 far 0 100 0 - 7.3-23.5 H GLN 59 - HD3 PRO 358 far 0 89 0 - 7.3-63.0 H ALA 116 - HD3 PRO 358 far 0 100 0 - 7.9-59.2 H GLN 101 - HD3 PRO 58 far 0 97 0 - 9.1-11.7 H GLY 127 - HD3 PRO 58 far 0 89 0 - 9.4-29.0 H GLN 101 - HD3 PRO 358 far 0 97 0 - 9.7-63.8 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 11 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 99 1.6-5.2 ~843=65, 866/2.3=59...(9) HZ PHE 92 + HG3 PRO 58 OK 82 87 95 100 3.7-18.1 170/2.3=84, 168/2.3=84...(9) QD PHE 92 + HG3 PRO 58 OK 32 99 33 99 5.4-15.4 ~2170=54, ~2175=51...(10) HZ PHE 92 - HG3 PRO 358 far 4 87 5 - 4.3-58.6 HE22 GLN 107 - HG2 PRO 398 far 3 63 5 - 5.8-62.7 QD PHE 92 - HG3 PRO 358 far 0 99 0 - 6.9-40.1 H LEU 96 - HG2 PRO 98 far 0 41 0 - 7.3-10.0 H LEU 96 - HG3 PRO 358 far 0 71 0 - 8.1-62.4 H LEU 96 - HG3 PRO 58 far 0 71 0 - 9.1-11.9 QD PHE 92 - HG2 PRO 398 far 0 65 0 - 9.5-49.5 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 9.6-20.1 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 100 100 100 100 1.7-4.0 836/1.8=95, 832/2.3=81...(7) H ALA 116 + HG3 PRO 58 OK 29 97 30 99 5.1-23.4 ~8252=41, ~2138=40...(16) H ALA 116 - HG3 PRO 358 far 5 97 5 - 5.6-58.1 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.0-7.5 H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.2-24.7 H GLN 101 - HG2 PRO 398 far 0 68 0 - 7.2-72.8 H GLN 101 - HG3 PRO 58 far 0 100 0 - 8.8-12.8 H GLY 127 - HG3 PRO 58 far 0 100 0 - 9.0-28.6 H GLY 127 - HG2 PRO 398 far 0 67 0 - 9.2-73.7 H GLN 59 - HG3 PRO 358 far 0 100 0 - 9.2-61.9 H LEU 89 - HG3 PRO 58 far 0 95 0 - 9.9-21.6 H GLN 101 - HG3 PRO 358 far 0 100 0 - 9.9-62.5 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 6 assignments used, quality = 0.00: H GLU 54 - HG3 PRO 358 far 5 99 5 - 5.3-64.1 H GLU 54 - HG2 PRO 98 far 3 67 5 - 1.9-15.9 H GLU 53 - HG3 PRO 58 far 2 89 3 - 6.1-9.6 H GLU 53 - HG2 PRO 98 far 1 55 3 - 5.9-16.4 H GLU 54 - HG3 PRO 58 far 0 99 0 - 6.9-10.8 H GLU 53 - HG3 PRO 358 far 0 89 0 - 8.6-59.8 Violated in 19 structures by 3.20 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 2.3-5.3 46/2.3=97, 230=92...(18) QE TYR 52 - HB2 PRO 358 far 2 97 3 - 6.7-43.3 Violated in 1 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 6 assignments used, quality = 1.00: HE22 GLN 59 + HB2 PRO 58 OK 95 98 98 99 2.1-5.7 856/2132=52, ~843=41...(15) HZ PHE 92 + HB2 PRO 58 OK 90 95 95 100 1.6-15.2 168=94, 170/1.8=86...(18) QD PHE 92 + HB2 PRO 58 OK 85 95 90 100 4.3-13.1 3.8/168=61, 2.2/156=59...(16) HZ PHE 92 - HB2 PRO 358 far 5 95 5 - 2.1-57.6 QD PHE 92 - HB2 PRO 358 far 5 95 5 - 5.0-39.7 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 7.5-19.2 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.92: QE PHE 92 + HB2 PRO 58 OK 92 97 95 100 2.0-13.4 2.2/168=96, 110/2.3=79...(26) QE PHE 92 - HB2 PRO 358 far 5 97 5 - 2.9-40.2 Violated in 1 structures by 0.43 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.85: H VAL 119 + HB2 PRO 58 OK 85 100 85 100 4.1-19.6 1312/2133=78...(10) H VAL 119 - HB2 PRO 358 far 15 100 15 - 4.6-58.8 H GLN 91 - HB2 PRO 58 far 0 85 0 - 9.4-15.2 Violated in 7 structures by 2.03 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.6-3.9 4.3=100 H ALA 116 + HB2 PRO 58 OK 72 93 78 100 3.6-21.4 3.0/2132=78, 2.9/8259=77...(19) H ALA 116 - HB2 PRO 358 far 12 93 13 - 3.9-55.9 H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.7-11.3 H LEU 89 - HB2 PRO 58 far 0 90 0 - 7.8-18.7 H GLN 101 - HB2 PRO 358 far 0 100 0 - 7.9-62.0 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.3-4.6 230/1.8=92, 46/2.3=92...(22) QE TYR 52 - HB3 PRO 358 far 5 92 5 - 6.2-44.7 Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 8 assignments used, quality = 1.00: QD PHE 92 + HB3 PRO 58 OK 89 99 90 100 4.1-12.7 3.8/170=55, 2.2/2175=52...(24) HE22 GLN 59 + HB3 PRO 58 OK 84 100 85 99 2.4-7.4 856/2138=58, 1.7/848=47...(16) HZ PHE 92 + HB3 PRO 58 OK 83 87 95 100 1.9-15.4 170=80, 168/1.8=78...(22) QD PHE 92 - HB3 PRO 358 far 5 99 5 - 5.1-41.2 HZ PHE 92 - HB3 PRO 358 far 4 87 5 - 2.0-59.2 H LEU 96 - HB3 PRO 58 far 0 71 0 - 6.3-10.4 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 8.2-17.5 H LEU 96 - HB3 PRO 358 far 0 71 0 - 9.5-63.6 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 92 + HB3 PRO 58 OK 94 99 95 100 1.8-13.0 2.2/170=90, 110/2.3=85...(26) QE PHE 92 - HB3 PRO 358 far 5 99 5 - 2.9-41.6 Violated in 1 structures by 0.47 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 7 assignments used, quality = 0.97: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.8-4.4 4.3=98, 836/2.3=84...(17) H ALA 116 + HB3 PRO 58 OK 25 100 25 100 4.5-21.1 981/2138=74, 2.9/8252=73...(19) H ALA 116 - HB3 PRO 358 far 5 100 5 - 4.6-56.2 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.3-10.1 H GLN 101 - HB3 PRO 358 far 0 100 0 - 7.7-63.6 H LEU 89 - HB3 PRO 58 far 0 99 0 - 8.6-18.8 H GLN 59 - HB3 PRO 358 far 0 96 0 - 9.8-60.0 Violated in 1 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 8 assignments used, quality = 0.00: H GLU 54 - HG2 PRO 358 far 5 96 5 - 5.2-65.7 H ALA 55 - HG2 PRO 358 far 2 64 3 - 5.2-64.7 H GLU 53 - HG2 PRO 58 far 0 79 0 - 6.3-9.6 H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.3-9.5 H ALA 55 - HG2 PRO 58 far 0 64 0 - 6.7-10.6 H GLU 54 - HG2 PRO 58 far 0 96 0 - 7.1-10.4 H GLU 53 - HG2 PRO 358 far 0 79 0 - 8.5-61.4 H ARG 44 - HG2 PRO 340 far 0 100 0 - 9.1-37.5 Violated in 20 structures by 2.07 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 8 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.9-4.4 832/2.3=80, 834/2.3=75...(11) H ALA 116 - HG2 PRO 58 far 2 97 3 - 5.5-22.3 H ALA 116 - HG2 PRO 358 far 0 97 0 - 6.3-58.3 H GLN 101 - HG2 PRO 58 far 0 99 0 - 7.8-11.9 H GLN 101 - HG2 PRO 358 far 0 99 0 - 8.6-64.1 H GLN 101 - HG2 PRO 340 far 0 100 0 - 8.8-48.8 H GLY 127 - HG2 PRO 58 far 0 98 0 - 9.1-26.9 H GLN 59 - HG2 PRO 358 far 0 98 0 - 9.1-62.2 Violated in 1 structures by 0.01 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 3.3-4.6 230/2.3=96, 46/3.8=86...(15) QE TYR 52 - HG2 PRO 358 far 5 96 5 - 4.7-45.1 Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 1.5-4.1 2160/1.8=87, 230/3.0=86...(12) QE TYR 52 - HD2 PRO 358 far 5 92 5 - 3.9-45.9 Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.6-3.9 832=78, 836/2.3=74...(12) H GLN 59 - HD2 PRO 358 far 0 78 0 - 7.0-62.5 H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.3-24.6 H ALA 116 - HD2 PRO 358 far 0 99 0 - 7.5-58.7 H GLN 101 - HD2 PRO 58 far 0 92 0 - 8.0-12.2 H GLY 127 - HD2 PRO 58 far 0 78 0 - 9.4-27.6 H GLN 101 - HD2 PRO 358 far 0 92 0 - 10.0-65.0 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 4.3-4.5 721/2.9=83, 3.4/2085=50...(9) HA ALA 55 + HA GLU 54 OK 62 63 100 98 4.6-4.9 2117=56, 3.6/813=53...(10) HA THR 56 - HA GLU 54 far 5 100 5 - 6.0-6.9 HA ALA 117 - HA GLU 354 far 0 97 0 - 7.3-64.5 HA GLU 53 - HA GLU 354 far 0 87 0 - 8.2-68.2 HA THR 56 - HA GLU 354 far 0 100 0 - 8.2-63.8 HA GLU 60 - HA GLU 354 far 0 63 0 - 8.4-61.3 HA ALA 55 - HA GLU 354 far 0 63 0 - 9.1-68.2 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 1.8-3.2 2190/101=51, 2.2/2184=48...(14) QE TYR 52 - HA GLU 354 far 0 100 0 - 6.0-48.6 Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 3.8-4.6 2.2/2183=90, 2191/101=58...(16) QD TYR 52 - HA GLU 354 far 0 100 0 - 6.3-47.8 Violated in 0 structures by 0.00 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 2.8-4.7 825/3.4=65, 826/4.6=62...(14) HE21 GLN 59 - HA GLU 354 far 5 100 5 - 4.8-63.2 H ALA 95 - HA GLU 354 far 2 100 3 - 6.4-66.8 H GLY 57 - HA GLU 354 far 0 100 0 - 6.5-66.1 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 6.7-11.3 H ALA 95 - HA GLU 54 far 0 100 0 - 8.1-12.4 HE21 GLN 101 - HA GLU 354 far 0 100 0 - 8.6-69.1 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 9.6-14.9 H LEU 122 - HA GLU 354 far 0 63 0 - 9.8-67.4 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 3 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.9-5.1 813=99, 154/3.6=75...(9) H HIS 51 - HA GLU 354 far 0 90 0 - 7.3-63.4 H THR 56 - HA GLU 354 far 0 99 0 - 8.9-66.2 Violated in 1 structures by 0.01 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 3 out of 5 assignments used, quality = 1.00: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 H GLU 53 + HA GLU 54 OK 45 83 60 91 4.5-5.7 4.8/2184=30, 4.5/2085=29...(10) H GLU 53 - HA GLU 354 far 0 83 0 - 8.7-65.3 H GLU 54 - HA GLU 354 far 0 98 0 - 9.2-69.6 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 19 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.1-3.3 101=100, 2.9/1344=39...(7) HA2 GLY 110 + HG3 GLU 114 OK 58 94 78 80 1.9-5.5 3.5/3863=27, 2.9/1253=23...(10) HD3 PRO 98 - QG GLU 54 far 5 100 5 - 3.2-13.9 HD3 PRO 58 - QG GLU 354 far 5 90 5 - 4.2-49.2 HD2 PRO 97 - QG GLU 54 far 0 95 0 - 4.9-11.0 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.0-8.3 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.4-9.3 QA GLY 128 - QG GLU 354 far 0 99 0 - 5.7-31.5 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 5.9-25.2 HA ARG 48 - QG GLU 354 far 0 100 0 - 7.0-45.2 HA2 GLY 110 - HG3 GLU 414 far 0 94 0 - 7.0-56.2 HD3 PRO 112 - HG3 GLU 414 far 0 69 0 - 7.6-49.2 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 7.7-26.1 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 7.7-53.2 HD2 PRO 126 - QG GLU 354 far 0 98 0 - 9.1-53.0 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 9.3-56.8 HA GLU 81 - HG3 GLU 414 far 0 99 0 - 9.3-46.1 HA GLU 54 - QG GLU 354 far 0 100 0 - 9.3-52.8 QA GLY 128 - QG GLU 54 far 0 99 0 - 9.5-25.3 Violated in 2 structures by 0.01 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 17 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 far 15 98 15 - 2.5-7.8 HB2 GLU 113 - HG3 GLU 414 far 2 98 3 - 3.7-53.0 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 4.8-12.3 QB GLU 99 - QG GLU 54 far 0 76 0 - 5.3-14.0 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 5.8-21.9 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 7.3-28.2 QB GLU 99 - QG GLU 354 far 0 76 0 - 7.4-38.5 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 7.8-10.8 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 8.1-47.0 HB2 ARG 103 - HG3 GLU 114 far 0 64 0 - 8.2-16.0 HB2 GLU 81 - HG3 GLU 414 far 0 97 0 - 8.4-48.1 HG LEU 93 - QG GLU 354 far 0 68 0 - 9.5-47.8 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 9.5-55.4 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 9.5-49.1 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 9.6-17.5 QB GLU 54 - QG GLU 354 far 0 100 0 - 9.7-37.7 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 = 0.95: QE TYR 52 + QG GLU 54 OK 95 100 98 97 3.9-5.3 2183/101=59, 2.2/2191=59...(8) QE TYR 52 - QG GLU 354 far 0 100 0 - 6.6-34.2 Violated in 19 structures by 0.56 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.38: QD TYR 52 + QG GLU 54 OK 38 90 43 99 4.5-6.3 2.2/2190=82, 2184/101=50...(8) QD TYR 52 - QG GLU 354 far 0 90 0 - 6.8-33.5 Violated in 20 structures by 1.33 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 93 96 100 97 1.9-4.0 1344=82, 2.9/101=66...(6) H ALA 55 + QG GLU 54 OK 69 71 100 97 2.3-4.1 809=65, 3.6/101=56...(7) H GLU 53 - QG GLU 54 far 0 76 0 - 5.6-7.3 H GLU 53 - QG GLU 354 far 0 76 0 - 8.8-49.4 H GLU 54 - QG GLU 354 far 0 96 0 - 9.9-53.2 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 = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 3.4-5.0 2190/2.1=92, 2183/2.5=92...(10) QE TYR 52 - QB GLU 354 far 5 99 5 - 6.0-33.9 Violated in 1 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.1-2.7 3.4=100 H ALA 55 + QB GLU 54 OK 69 71 100 97 2.5-3.6 4.0=84, 809/2.1=50...(6) H GLU 53 - QB GLU 54 far 0 76 0 - 5.3-6.4 H GLU 53 - QB GLU 354 far 0 76 0 - 6.8-49.0 H GLU 54 - QB GLU 354 far 0 96 0 - 8.2-52.9 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 4 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 2.9-5.3 2.1/2196=88...(23) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.2-8.5 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 9.4-13.1 QD1 LEU 73 - HA GLN 59 far 0 98 0 - 9.4-15.5 Violated in 7 structures by 0.07 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.5-3.9 8308/3.0=61, 2.1/2195=56...(24) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.51: QB ALA 116 + HA GLN 59 OK 51 60 85 99 1.7-22.4 2205/2203=49...(15) QB ALA 116 - HA GLN 359 far 9 60 15 - 1.7-30.8 QG2 THR 56 - HA GLN 59 far 0 99 0 - 5.8-8.3 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.4-19.2 QG2 THR 56 - HA GLN 359 far 0 99 0 - 8.6-31.4 Violated in 3 structures by 2.62 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.98: HB2 LEU 62 + HA GLN 59 OK 96 99 98 100 2.0-4.5 883/877=57, 3.2/2196=52...(18) HB2 LEU 45 + HA ARG 46 OK 43 57 78 96 4.1-5.6 665/3.0=54, ~667=38...(10) QB ARG 48 - HA ARG 46 lone 4 37 75 15 4.2-5.8 665/3.0=11, 685/2215=4 HG LEU 89 - HA GLN 59 far 0 63 0 - 5.9-22.0 QD LYS 80 - HA ARG 346 far 0 44 0 - 6.1-27.6 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 8.4-52.5 QE MET 83 - HA ARG 346 far 0 49 0 - 8.6-17.8 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 8.7-24.5 QB LEU 84 - HA GLN 59 far 0 100 0 - 8.7-22.0 HG3 ARG 103 - HA GLN 359 far 0 90 0 - 9.6-59.5 Violated in 3 structures by 0.02 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 7 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.7-4.0 4.4=100 HB2 PHE 47 - HA ARG 46 poor 17 36 48 - 5.6-6.5 HB2 PHE 50 - HA ARG 46 far 1 53 3 - 6.1-9.5 QD ARG 103 - HA GLN 359 far 0 100 0 - 6.2-41.8 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 8.7-15.6 HD2 ARG 108 - HA ARG 46 far 0 39 0 - 8.8-28.1 QD ARG 103 - HA GLN 59 far 0 100 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 113 - QB GLN 59 far 14 83 18 - 3.9-28.0 HG2 GLU 113 - QB GLN 359 far 4 83 5 - 4.1-36.8 QG GLN 107 - QB GLN 59 far 0 99 0 - 9.0-19.5 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 11 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 14 92 15 - 4.0-7.7 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 6.2-26.4 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.8-26.5 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 7.0-38.5 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 7.2-51.6 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 8.1-14.4 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 8.6-23.7 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 8.7-58.5 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 9.5-25.0 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 9.7-54.5 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 10 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 - 4.0-7.6 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 6.7-28.0 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 6.8-27.2 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 7.3-39.8 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 8.6-51.9 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 8.8-14.8 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 9.0-24.3 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 9.2-26.7 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 9.6-16.2 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 9 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 99 100 100 99 2.4-4.2 2204/1.8=67, 1316=63...(11) QA GLY 127 - HG3 GLN 59 far 0 99 0 - 6.0-28.9 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 6.7-27.5 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 6.9-26.3 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 7.7-25.7 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 8.1-57.3 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 8.3-48.2 HA PRO 112 - HG3 GLN 359 far 0 85 0 - 8.9-52.6 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 9.8-22.9 Violated in 12 structures by 0.28 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 12 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.1-4.0 129=87, 2203/1.8=76...(11) QA GLY 127 - HG2 GLN 59 far 0 100 0 - 5.3-30.1 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 5.4-24.6 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 7.0-55.9 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 7.3-25.8 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 7.5-51.5 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 7.8-26.2 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 7.9-46.9 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 8.3-21.4 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 8.8-29.2 QA GLY 106 - HG2 GLN 359 far 0 93 0 - 9.5-38.7 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 9.5-50.4 Violated in 6 structures by 0.07 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.72: QB ALA 116 + HG3 GLN 59 OK 72 85 85 100 1.5-23.5 2206/1.8=74, 1622=60...(9) QB ALA 116 - HG3 GLN 359 far 13 85 15 - 3.2-33.0 QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 5.8-9.5 QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 6.3-33.7 Violated in 4 structures by 2.85 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.72: QB ALA 116 + HG2 GLN 59 OK 72 85 85 100 1.6-24.3 2205/1.8=78, 850/3.5=57...(9) QB ALA 116 - HG2 GLN 359 far 13 85 15 - 1.7-31.8 QG2 THR 56 - HG2 GLN 59 far 4 89 5 - 5.0-9.3 QG2 THR 56 - HG2 GLN 359 far 0 89 0 - 6.5-32.5 Violated in 4 structures by 2.78 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.66: QD1 LEU 62 + HG3 GLN 59 OK 66 68 98 99 2.6-5.8 2208/1.8=75, 852/3.5=53...(9) Violated in 14 structures by 0.44 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.61: QD1 LEU 62 + HG2 GLN 59 OK 61 68 90 100 2.7-6.6 2207/1.8=83, 852/3.5=57...(11) Violated in 4 structures by 0.24 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 116 + HA GLN 59 OK 62 96 68 96 3.9-24.7 3.0/2197=53, 978/2196=35...(18) H ALA 116 - HA GLN 359 far 10 96 10 - 3.8-55.3 H LEU 89 - HA GLN 59 far 0 93 0 - 8.1-21.2 H LEU 68 - HA ARG 46 far 0 43 0 - 8.2-10.9 H LEU 68 - HA GLN 59 far 0 85 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.5=100 H GLY 39 - HA ARG 46 far 1 56 3 - 3.8-14.9 H CYS 69 - HA ARG 46 far 0 47 0 - 8.5-11.4 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 6 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-2.9 3.2=100 H ALA 116 - QB GLN 59 poor 20 99 20 - 4.3-24.0 H ALA 116 - QB GLN 359 far 2 99 3 - 4.8-40.6 H GLY 127 - QB GLN 59 far 0 97 0 - 9.0-29.8 H LEU 89 - QB GLN 59 far 0 99 0 - 9.4-21.0 H GLN 59 - QB GLN 359 far 0 97 0 - 9.9-43.9 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.95: H GLU 60 + QB GLN 59 OK 95 100 100 95 1.8-3.1 4.0=65, 2220/2.5=35...(9) H GLU 60 - QB GLN 359 far 0 100 0 - 9.7-43.9 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 2 out of 5 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 3.9-5.0 174/2212=85, 162/3.2=67...(9) H ALA 117 + QB GLN 59 OK 29 83 45 78 4.5-24.9 1659/8137=70...(3) H ALA 117 - QB GLN 359 far 8 83 10 - 4.9-42.6 H ALA 61 - QB GLN 359 far 0 98 0 - 9.5-41.9 H ARG 123 - QB GLN 359 far 0 73 0 - 10.0-48.9 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.4-5.1 877/2.5=94, 175/2212=73...(11) H GLN 64 - QB GLN 59 far 0 100 0 - 6.6-7.5 Violated in 1 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 2 out of 5 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.1-4.8 877=97, 175/3.5=52...(15) H LEU 45 + HA ARG 46 OK 52 55 100 94 4.9-5.4 126/3.0=69, 684/2.5=64...(4) H GLN 64 - HA GLN 59 far 0 97 0 - 6.0-7.8 H LEU 93 - HA GLN 359 far 0 92 0 - 9.1-54.2 H LEU 93 - HA GLN 59 far 0 92 0 - 9.3-17.2 Violated in 2 structures by 0.03 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.92: H ALA 63 + HA GLN 59 OK 90 90 100 99 3.3-5.3 176/877=69, 389/4.9=48...(9) H ALA 117 + HA GLN 59 OK 25 90 33 85 4.9-25.9 3.7/2197=63...(4) H ALA 117 - HA GLN 359 far 9 90 10 - 5.1-57.6 H THR 56 - HA GLN 59 far 0 63 0 - 7.2-10.1 H THR 56 - HA GLN 359 far 0 63 0 - 7.9-59.7 H HIS 51 - HA ARG 46 far 0 43 0 - 8.0-12.2 Violated in 4 structures by 0.11 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 HZ PHE 92 - HG3 GLN 59 far 12 95 13 - 5.4-21.9 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.1-18.9 HZ PHE 92 - HG3 GLN 359 far 0 95 0 - 7.4-58.3 QD PHE 92 - HG3 GLN 359 far 0 95 0 - 9.0-38.1 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 H GLY 57 - HG3 GLN 59 far 2 92 3 - 5.2-10.1 H GLY 57 - HG3 GLN 359 far 0 92 0 - 5.5-63.4 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 7.7-11.9 H LEU 122 - HG3 GLN 59 far 0 93 0 - 8.8-25.8 H LEU 122 - HG3 GLN 359 far 0 93 0 - 9.0-64.8 Violated in 7 structures by 0.03 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.6-4.3 835/1.8=64, 3.0/2203=62...(11) H ALA 116 - HG3 GLN 59 far 7 99 8 - 4.1-27.0 H ALA 116 - HG3 GLN 359 far 0 99 0 - 6.0-57.9 H GLY 127 - HG3 GLN 59 far 0 78 0 - 8.8-31.3 Violated in 8 structures by 0.15 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.80: H GLU 60 + HG3 GLN 59 OK 80 87 100 93 1.8-4.9 3.5/2203=64, 2212/2.5=58...(4) Violated in 12 structures by 0.26 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 HZ PHE 92 - HG2 GLN 59 far 7 95 8 - 5.9-20.3 HZ PHE 92 - HG2 GLN 359 far 0 95 0 - 6.1-56.9 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 6.6-17.5 QD PHE 92 - HG2 GLN 359 far 0 95 0 - 7.9-38.5 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 9.2-24.2 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 6 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 H GLY 57 - HG2 GLN 359 far 2 92 3 - 4.6-62.0 H GLY 57 - HG2 GLN 59 far 0 92 0 - 5.7-9.8 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 7.4-11.4 H LEU 122 - HG2 GLN 359 far 0 93 0 - 8.8-63.4 H LEU 122 - HG2 GLN 59 far 0 93 0 - 9.3-27.0 Violated in 2 structures by 0.01 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.72: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.3-4.1 2219/1.8=75, 3.0/2204=62...(12) H ALA 116 + HG2 GLN 59 OK 25 96 28 94 4.1-26.8 3.0/2206=52, ~1622=37...(10) H ALA 116 - HG2 GLN 359 far 7 96 8 - 4.6-56.5 H GLY 127 - HG2 GLN 59 far 0 63 0 - 8.2-32.7 H LEU 89 - HG2 GLN 59 far 0 97 0 - 10.0-23.1 Violated in 2 structures by 0.02 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.67: H GLU 60 + HG2 GLN 59 OK 67 73 100 91 1.6-4.9 3.5/2204=66, 4.6/835=45...(4) H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.6-11.9 Violated in 11 structures by 0.16 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.83: QB ALA 63 + HA GLU 60 OK 83 97 100 85 2.1-3.5 3.0/389=47, 2234/3.0=35...(7) QB ALA 63 - HA GLU 67 far 0 86 0 - 5.2-7.6 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.2-15.6 Violated in 4 structures by 0.03 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.8-4.1 135/1.8=68, 1324=58...(16) HA THR 56 + HG3 GLU 60 OK 79 81 100 98 1.9-4.0 3.2/2229=44, 3.0/2105=36...(17) HA2 GLY 57 - HG3 GLU 60 poor 17 73 23 - 2.8-7.2 HA THR 56 - HG3 GLU 360 far 0 81 0 - 5.6-60.8 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 6.5-62.1 HA GLU 53 - QG GLU 99 far 0 90 0 - 7.2-16.6 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 7.9-9.2 HA3 GLY 39 - QG GLU 399 far 0 67 0 - 8.0-33.7 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 8.1-16.6 HA GLU 53 - QG GLU 399 far 0 90 0 - 8.5-51.7 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 9.1-58.8 HA ALA 117 - QG GLU 99 far 0 86 0 - 9.1-16.7 Violated in 1 structures by 0.01 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.2-3.9 135=91, 3.0/138=63...(15) HA THR 56 + HG2 GLU 60 OK 57 65 90 97 2.0-5.0 3.2/2231=42, 3.0/2104=39...(17) HA2 GLY 57 - HG2 GLU 60 far 13 87 15 - 2.7-8.1 HA THR 56 - HG2 GLU 360 far 0 65 0 - 6.4-61.5 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 8.0-62.6 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 8.4-10.8 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 9.6-30.0 Violated in 0 structures by 0.00 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 3 out of 12 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 63 65 100 97 2.1-4.4 3.2/2233=39, 3.0/2102=37...(18) HA2 GLY 57 + HB3 GLU 60 OK 22 87 58 45 3.1-8.0 2.9/822=17, ~824=14...(4) HA THR 56 - HB3 GLU 360 far 2 65 3 - 4.4-61.3 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 5.4-62.6 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 6.1-45.4 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 7.4-20.1 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 7.8-10.2 HA GLU 60 - HB3 GLU 360 far 0 100 0 - 8.9-59.2 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 9.3-59.4 HA3 GLY 39 - HB2 GLU 381 far 0 86 0 - 9.8-42.1 HA3 GLY 39 - HB2 GLU 81 far 0 86 0 - 9.9-29.3 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 3 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.8-3.8 1765=79, 2231/1.8=73...(20) QG2 THR 56 - HG3 GLU 360 far 0 97 0 - 6.6-32.1 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.9-9.6 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 6 assignments used, quality = 0.75: HG12 ILE 100 + QG GLU 99 OK 75 90 88 96 1.9-6.2 237/243=48, ~2725=37...(12) HG12 ILE 100 - QG GLU 399 poor 18 90 20 - 3.7-50.7 HB3 LEU 122 - QG GLU 99 poor 15 83 48 38 1.8-10.1 4.5/2240=33, 1327/2238=6 HB3 LEU 122 - QG GLU 399 far 4 83 5 - 5.0-52.7 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.2-11.7 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 9.8-19.2 Violated in 11 structures by 0.45 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.1-4.7 1765/1.8=77, 2.1/2104=62...(17) QG2 THR 56 - HG2 GLU 360 far 0 97 0 - 6.7-32.7 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.5-9.4 Violated in 5 structures by 0.12 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: QG ARG 66 - HG2 GLU 60 far 0 97 0 - 7.0-10.9 HG12 ILE 100 - HG2 GLU 60 far 0 100 0 - 9.0-19.7 Violated in 20 structures by 4.62 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.9-3.9 2236/1.8=74, 1767=66...(20) ?HB3 LEU 73 - HB2 GLU 81 far 4 83 5 - 4.2-13.4 QG2 THR 56 - HB3 GLU 360 far 0 97 0 - 5.5-32.5 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.0-8.9 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 8.8-20.9 HB3 LEU 62 - HB2 GLU 381 far 0 75 0 - 9.1-52.6 Violated in 2 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 10 assignments used, quality = 0.22: QB ALA 63 + HB3 GLU 60 OK 22 68 38 85 3.8-5.8 2225/3.0=49, 863/862=34...(6) QG ARG 74 - HB2 GLU 81 far 5 92 5 - 4.1-13.7 QG ARG 66 - HB2 GLU 381 far 4 85 5 - 4.8-33.5 ?HB3 LEU 73 - HB2 GLU 81 far 2 47 5 - 4.2-13.4 QG ARG 66 - HB2 GLU 81 far 0 85 0 - 5.2-17.2 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 7.5-20.7 QB ALA 63 - HB2 GLU 381 far 0 63 0 - 7.6-25.3 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.1-11.9 QG ARG 74 - HB2 GLU 381 far 0 92 0 - 8.4-27.5 HG12 ILE 100 - HB3 GLU 60 far 0 100 0 - 9.6-19.0 Violated in 20 structures by 1.49 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 3 out of 9 assignments used, quality = 0.90: QG ARG 66 + QB GLU 67 OK 72 86 93 91 2.6-5.6 4.8/951=37, ~952=28...(12) QB ALA 63 + QB GLU 67 OK 40 64 90 70 3.2-6.1 2456/2.5=17, 953/951=16...(10) QB ALA 63 + HB2 GLU 60 OK 38 68 60 94 4.1-5.4 2234/1.8=73, 2225/3.0=49...(7) QB ALA 63 - HB3 GLN 64 poor 20 31 70 90 4.3-5.3 2326/3.0=44, 911/910=41...(8) QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.4-8.9 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.3-15.5 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.2-11.7 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 9.8-19.4 Violated in 4 structures by 0.02 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.95: QG2 THR 56 + HB2 GLU 60 OK 95 97 98 100 1.8-5.0 2233/1.8=75, 2231/138=61...(21) HB3 LEU 62 - QB GLU 67 far 8 76 10 - 4.4-8.7 QG2 THR 56 - HB3 GLN 64 far 3 52 5 - 5.2-7.4 QG2 THR 56 - HB2 GLU 360 far 2 97 3 - 4.9-32.5 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.1-8.9 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 7.4-19.6 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 8.0-9.2 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.1-10.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.2-17.9 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.8-27.1 Violated in 11 structures by 0.32 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.87: HE22 GLN 64 + HG3 GLU 60 OK 87 100 88 100 3.2-7.6 1.7/914=91, 923=81...(11) HZ PHE 92 - QG GLU 99 far 0 60 0 - 6.9-13.5 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 7.6-20.6 HZ PHE 92 - QG GLU 399 far 0 60 0 - 8.8-47.5 HZ PHE 92 - HG3 GLU 360 far 0 73 0 - 9.8-56.9 Violated in 6 structures by 0.62 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.85: HE21 GLN 64 + HG3 GLU 60 OK 85 100 85 100 2.2-6.6 914=93, 2242/1.8=80...(11) H LEU 122 - QG GLU 99 poor 14 86 25 66 4.0-12.2 593/2240=60...(3) H LEU 122 - QG GLU 399 far 0 86 0 - 6.3-50.9 Violated in 5 structures by 0.57 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 1.9-4.6 2245/1.8=77, 862/3.0=76...(16) H GLU 60 - HG3 GLU 360 far 0 100 0 - 8.0-60.1 H GLN 105 - QG GLU 99 far 0 89 0 - 8.2-10.2 H GLN 105 - QG GLU 399 far 0 89 0 - 8.9-47.1 H GLY 39 - QG GLU 399 far 0 90 0 - 9.6-32.7 Violated in 13 structures by 0.20 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: H ARG 123 - QG GLU 99 lone 6 75 48 16 3.0-11.3 593/2238=8, 4.5/2230=8 H ARG 123 - QG GLU 399 far 4 75 5 - 4.7-53.2 H LEU 118 - QG GLU 99 far 0 83 0 - 7.5-15.0 Violated in 18 structures by 1.72 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 4 assignments used, quality = 0.96: H LEU 62 + HG3 GLU 60 OK 85 87 100 98 4.6-6.3 171/2239=64, 2244/1.8=56...(9) H ALA 102 + QG GLU 99 OK 59 69 100 86 5.4-6.5 2033/3.5=70, 458/243=36...(5) H GLN 64 + HG3 GLU 60 OK 30 65 60 77 4.6-8.5 388/2237=41, 6.8/914=35...(6) H ALA 102 - QG GLU 399 far 3 69 5 - 5.2-51.6 Violated in 6 structures by 0.05 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.85: HE21 GLN 64 + HG2 GLU 60 OK 85 100 85 100 1.8-7.5 914/1.8=86, ~923=57...(11) Violated in 6 structures by 0.60 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.87: H LEU 62 + HG2 GLU 60 OK 82 87 98 97 4.6-6.5 171/2245=67, 874/2104=61...(8) H GLN 64 + HG2 GLU 60 OK 31 65 80 59 3.4-7.5 6.8/2242=38, 2247/135=17...(4) Violated in 4 structures by 0.12 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 1.6-4.5 2250/138=75, 2239/1.8=72...(15) H GLU 60 - HG2 GLU 360 far 0 97 0 - 9.5-60.7 Violated in 15 structures by 0.29 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-2.9 2.9=100 H CYS 69 + HA GLU 67 OK 67 89 93 81 3.7-5.2 959/3.6=48, 987/2.5=31...(4) 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 5 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 98 99 100 100 3.9-4.6 177/3.5=70, 176/389=68...(11) H GLN 64 + HA GLU 60 OK 95 100 100 95 3.9-5.4 911/2225=76, 180/389=68...(6) H GLN 64 - HA GLU 67 far 0 91 0 - 6.1-8.1 H LEU 62 - HA GLU 67 far 0 88 0 - 8.0-11.0 HE1 HIS 51 - HA GLU 360 far 0 57 0 - 9.0-58.7 Violated in 2 structures by 0.01 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.4-3.6 3.5=100 H ALA 117 - HA GLU 60 far 0 97 0 - 9.5-28.9 H ALA 117 - HA GLU 360 far 0 97 0 - 9.6-58.4 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 7 assignments used, quality = 0.70: H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.5-4.2 2252/1.8=80, 4.5=59...(11) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.2-7.9 H GLU 114 - QB GLU 67 far 0 87 0 - 6.5-26.8 H ALA 61 - QB GLU 67 far 0 66 0 - 7.7-11.4 H ALA 61 - HB2 GLU 360 far 0 71 0 - 8.9-58.1 H GLU 114 - QB GLU 367 far 0 87 0 - 9.7-35.0 H GLU 114 - HB2 GLU 360 far 0 92 0 - 9.8-54.4 Violated in 14 structures by 0.19 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 7 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.1-3.3 862/1.8=64, 4.0=50...(17) H CYS 69 - QB GLU 67 far 0 96 0 - 4.7-5.8 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.4-9.3 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.3-9.9 H GLU 60 - QB GLU 67 far 0 84 0 - 8.5-12.5 H GLU 60 - HB2 GLU 360 far 0 89 0 - 8.5-60.3 H GLY 39 - QB GLU 67 far 0 84 0 - 9.5-21.8 Violated in 1 structures by 0.00 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=76...(18) H GLN 105 - HB2 GLU 81 far 5 92 5 - 4.7-24.5 H GLU 60 - HB3 GLU 360 far 0 97 0 - 7.7-60.6 H CYS 69 - HB2 GLU 381 far 0 97 0 - 9.1-47.9 Violated in 3 structures by 0.01 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.70: H ALA 61 + HB3 GLU 60 OK 70 71 100 98 2.6-4.1 2249/1.8=67, 172/862=51...(10) H GLU 114 - HB2 GLU 81 far 0 86 0 - 5.9-26.3 H ALA 61 - HB3 GLU 360 far 0 71 0 - 8.3-58.4 Violated in 5 structures by 0.09 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.21: H GLN 71 + QB GLU 67 OK 21 91 30 75 5.4-7.0 2481/2.5=65, 278/2463=11...(4) H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.0-11.1 H ARG 74 - QB GLU 67 far 0 53 0 - 8.5-13.5 H TYR 52 - HB2 GLU 60 far 0 73 0 - 8.8-11.6 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.5-12.6 Violated in 20 structures by 1.72 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 90 100 100 90 3.4-4.1 909/2330=45, 4.6/207=27...(10) H LEU 93 - HA ARG 108 far 0 73 0 - 6.5-13.7 HE1 HIS 51 - HA ALA 361 far 0 57 0 - 7.2-60.8 H LEU 93 - HA GLN 107 far 0 95 0 - 7.5-14.7 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 8.1-9.5 H LEU 93 - HA ALA 61 far 0 99 0 - 8.6-15.1 H LEU 93 - HA ALA 361 far 0 99 0 - 10.0-55.6 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 6 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 99 5.0-5.4 172/3.0=85, 1671/2.1=84...(5) H GLN 105 - HA ARG 108 far 0 69 0 - 6.2-10.6 H GLN 105 - HA GLN 107 far 0 91 0 - 6.5-7.4 H CYS 69 - HA ALA 61 far 0 100 0 - 8.6-11.6 H CYS 69 - HA ARG 408 far 0 75 0 - 9.2-44.3 H CYS 69 - HA GLN 407 far 0 96 0 - 9.8-43.0 Violated in 20 structures by 0.78 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 50 + HA ALA 61 OK 95 96 100 100 2.0-3.4 266/2.1=83, 71=80...(7) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 7 assignments used, quality = 0.00: QE PHE 47 - HA ARG 108 far 1 36 3 - 4.9-14.8 QE PHE 47 - HA ALA 61 far 0 57 0 - 6.4-9.3 HH2 TRP 72 - HA ARG 108 far 0 75 0 - 6.8-17.5 H GLU 67 - HA ALA 61 far 0 97 0 - 7.1-9.1 H GLU 67 - HA GLN 407 far 0 91 0 - 8.9-44.3 QE PHE 47 - HA GLN 107 far 0 52 0 - 9.1-18.3 QE PHE 47 - HA ARG 408 far 0 36 0 - 9.1-28.0 Violated in 20 structures by 3.32 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.93: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.6-3.5 2361=74, 2.1/2374=61...(34) QD2 LEU 93 + QD2 LEU 62 OK 25 63 73 55 3.4-9.2 4.8/1173=23, 149/147=22...(5) QD2 LEU 93 - QD2 LEU 362 far 2 63 3 - 4.1-07.4 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 7.0-12.6 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 = 0.95: QG1 VAL 88 + QD2 LEU 62 OK 95 100 95 100 1.4-12.4 8196=78, 8282/2361=33...(33) QG2 ILE 100 - QD2 LEU 62 poor 17 98 40 44 3.5-10.4 1610/3950=21...(6) QD1 LEU 93 - QD2 LEU 62 far 12 68 18 - 3.5-10.3 HB3 LEU 96 - QD2 LEU 62 far 7 97 8 - 4.5-10.1 QG1 VAL 88 - QD2 LEU 362 far 5 100 5 - 3.4-04.7 QD1 LEU 93 - QD2 LEU 362 far 3 68 5 - 3.0-07.7 QD2 LEU 118 - QD2 LEU 362 far 2 99 3 - 4.7-05.7 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 4.8-08.6 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 5.0-12.4 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 5.0-14.5 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 5.4-05.1 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 6.0-11.8 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 6.2-10.9 QG1 VAL 77 - QD2 LEU 62 far 0 99 0 - 7.1-17.3 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.2-11.1 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 7.5-03.0 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 8.0-31.8 QG2 VAL 77 - QD2 LEU 62 far 0 76 0 - 8.7-15.3 Violated in 5 structures by 0.55 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 6 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 73 97 80 95 2.3-13.2 1678=31, 1688/166=28...(19) QB ALA 115 - QD2 LEU 362 far 14 97 15 - 2.9-04.4 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 5.7-30.9 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 5.8-11.4 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-3.1 3.2=100 HG3 GLN 91 - QD2 LEU 62 far 5 95 5 - 4.2-9.9 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.0-7.9 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 5.3-26.3 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 9.5-06.7 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 13 assignments used, quality = 0.99: QB ALA 61 + QD2 LEU 62 OK 97 100 98 100 2.4-4.5 8145/8215=51, 882/888=48...(21) HB3 PRO 112 + QD2 LEU 62 OK 73 95 78 100 1.6-15.9 1.8/8210=71, 3791/2.1=47...(34) HG LEU 96 - QD2 LEU 62 poor 16 81 20 - 4.1-11.9 HB3 PRO 112 - QD2 LEU 362 far 14 95 15 - 2.2-24.6 HB3 GLU 113 - QD2 LEU 62 far 8 76 10 - 4.0-21.5 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 5.5-18.7 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 5.7-23.7 HB3 ARG 103 - QD2 LEU 362 far 0 81 0 - 6.3-29.7 HB3 ARG 103 - QD2 LEU 62 far 0 81 0 - 6.5-15.2 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 6.7-31.8 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 6.9-24.1 HB2 ARG 74 - QD2 LEU 62 far 0 68 0 - 9.1-17.4 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 9.8-19.1 Violated in 2 structures by 0.05 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 3 out of 19 assignments used, quality = 0.94: HB2 PRO 112 + QD2 LEU 62 OK 85 100 85 100 1.3-17.0 3752=73, 3792/2.1=57...(35) HB3 PRO 58 + QD2 LEU 62 OK 52 71 85 86 3.2-5.5 8257/1618=38...(9) QB GLN 59 + QD2 LEU 62 OK 24 97 25 100 3.9-6.2 2.5/2195=40...(24) HB2 PRO 112 - QD2 LEU 362 far 15 100 15 - 1.4-24.4 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.2-13.0 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 5.5-16.5 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 5.6-18.3 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 5.7-8.6 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 5.8-13.2 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 5.9-10.8 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 6.1-24.3 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 6.3-8.5 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 6.7-15.8 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 6.9-14.5 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 7.0-10.8 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 7.2-28.9 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 8.0-16.1 QB PRO 75 - QD2 LEU 362 far 0 97 0 - 9.0-09.2 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 9.1-14.1 Violated in 2 structures by 0.12 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 2 out of 7 assignments used, quality = 0.73: HG2 GLU 113 + QD2 LEU 62 OK 51 60 85 99 3.1-20.7 1.8/3834=69, ~3835=58...(13) HG2 GLN 59 + QD2 LEU 62 OK 44 99 45 100 4.1-7.8 2208/2.1=71...(10) HG3 GLN 64 - QD2 LEU 62 poor 19 96 30 65 4.7-8.2 2352/2315=48...(3) HB3 CYS 69 - QD2 LEU 62 far 9 93 10 - 5.2-9.4 HG2 GLU 113 - QD2 LEU 362 far 9 60 15 - 4.4-23.3 QB GLU 90 - QD2 LEU 62 far 4 76 5 - 5.6-9.5 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 7.3-14.0 Violated in 11 structures by 0.47 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 3 out of 5 assignments used, quality = 0.93: HB2 PHE 92 + QD2 LEU 62 OK 70 73 95 100 2.2-12.2 2.7/147=65, 154/166=48...(19) HB3 PHE 92 + QD2 LEU 62 OK 62 65 95 100 1.9-12.3 2.7/147=65, 1.8/3238=48...(20) HD2 ARG 66 + QD2 LEU 62 OK 43 97 53 85 1.7-7.5 ~8302=32, 1.8/8212=26...(15) HB2 PHE 92 - QD2 LEU 362 far 4 73 5 - 2.8-27.3 HB3 PHE 92 - QD2 LEU 362 far 3 65 5 - 2.5-26.8 Violated in 1 structures by 0.10 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 6.4-10.2 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 2 out of 17 assignments used, quality = 0.96: QG1 VAL 88 + QD1 LEU 62 OK 95 100 95 100 3.4-13.3 2262/2.1=71...(20) QG2 ILE 100 + QD1 LEU 62 OK 28 100 55 51 3.5-10.6 851/852=24, 2262/2.1=13...(9) QD2 LEU 118 - QD1 LEU 62 poor 13 97 25 52 4.9-12.2 1286/8310=20...(6) QD1 LEU 118 - QD1 LEU 62 poor 8 63 35 35 4.5-14.3 1286/8310=17...(5) QD2 LEU 118 - QD1 LEU 362 far 7 97 8 - 4.8-06.0 QG2 ILE 100 - QD1 LEU 362 far 5 100 5 - 4.4-08.7 QG1 VAL 88 - QD1 LEU 362 far 5 100 5 - 5.2-04.8 QD1 LEU 118 - QD1 LEU 362 far 5 63 8 - 4.3-06.4 QD1 ILE 100 - QD1 LEU 362 far 2 73 3 - 5.2-11.2 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 5.7-11.9 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 5.9-11.3 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 6.9-03.1 QG1 VAL 77 - QD1 LEU 62 far 0 100 0 - 7.1-17.2 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.1-12.3 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 8.2-32.0 QG2 VAL 77 - QD1 LEU 62 far 0 87 0 - 9.0-15.2 Violated in 12 structures by 0.54 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.1-2.7 3.2=100 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.7-8.2 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 6.0-26.5 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.8-11.4 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 9.0-07.6 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD1 LEU 62 OK 79 97 85 97 2.4-14.0 1678/2.1=40, 3.1/8310=36...(20) QB ALA 115 - QD1 LEU 362 far 12 97 13 - 2.9-04.7 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 6.6-11.3 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 6.7-31.1 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 19 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.4 3.2=100 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.3-17.3 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 5.3-24.3 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 5.4-15.7 HG3 ARG 103 - QD1 LEU 362 far 0 81 0 - 6.5-31.8 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 7.6-12.7 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 8.0-24.9 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 8.3-11.2 QE MET 83 - QD1 LEU 62 far 0 98 0 - 8.4-13.5 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 8.5-13.5 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 8.5-18.6 HB2 ARG 108 - QD1 LEU 62 far 0 100 0 - 9.2-18.5 QE MET 83 - QD1 LEU 362 far 0 98 0 - 9.3-01.0 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 9.5-11.6 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 9.6-19.2 HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 9.7-36.5 HB2 LEU 86 - QD1 LEU 62 far 0 100 0 - 9.9-14.0 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.9-13.1 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 13 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 97 100 100 97 2.2-4.9 882/889=50, 1595/2.1=49...(11) HB3 PRO 112 + QD1 LEU 62 OK 76 95 80 100 3.2-17.0 3791=60, 1.8/3792=54...(30) HB3 GLU 113 + QD1 LEU 62 OK 48 76 65 98 3.6-22.5 3.0/3837=50, 3.0/3835=36...(17) HB3 PRO 112 - QD1 LEU 362 far 14 95 15 - 2.7-25.0 HB3 GLU 113 - QD1 LEU 362 far 9 76 13 - 4.0-25.0 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 5.5-13.6 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.8-19.2 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 6.0-25.4 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 6.4-14.6 HB3 ARG 103 - QD1 LEU 362 far 0 81 0 - 6.9-30.0 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 7.5-31.9 HB2 ARG 124 - QD1 LEU 62 far 0 100 0 - 9.8-21.5 QB ARG 46 - QD1 LEU 62 far 0 60 0 - 10.0-14.3 Violated in 9 structures by 0.17 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 21 assignments used, quality = 0.99: QB GLN 59 + QD1 LEU 62 OK 87 97 90 100 3.0-5.2 2.5/2196=54, 3.2/8308=48...(24) HB2 PRO 112 + QD1 LEU 62 OK 82 100 83 100 1.6-17.9 8210/2.1=71, 3792=63...(33) HB3 PRO 58 + QD1 LEU 62 OK 57 71 93 86 2.6-5.4 8257/1619=43...(9) HB2 PRO 112 - QD1 LEU 362 far 15 100 15 - 2.0-24.7 QB GLU 114 - QD1 LEU 62 far 12 93 13 - 4.7-19.3 QB GLU 114 - QD1 LEU 362 far 5 93 5 - 5.1-12.3 QB GLU 67 - QD1 LEU 62 far 2 78 3 - 5.1-9.3 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 5.5-25.1 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 5.5-15.3 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.5-7.8 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 5.8-29.2 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 5.8-13.8 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.9-17.7 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 6.4-13.4 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 6.8-12.1 QB PRO 75 - QD1 LEU 62 far 0 97 0 - 7.2-16.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.8-14.4 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.6-14.4 QB PRO 75 - QD1 LEU 362 far 0 97 0 - 9.1-09.5 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.7-33.9 HG3 PRO 98 - QD1 LEU 62 far 0 100 0 - 9.8-16.5 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 7 assignments used, quality = 0.94: HG2 GLN 59 + QD1 LEU 62 OK 78 87 90 100 2.7-6.6 835/8308=53, 4.2/2196=52...(11) HG2 GLU 113 + QD1 LEU 62 OK 72 85 85 100 2.3-21.6 1.8/3835=65, 3832=57...(14) HG2 GLU 113 - QD1 LEU 362 far 13 85 15 - 3.4-23.5 HG3 GLN 64 - QD1 LEU 62 far 2 100 3 - 4.7-8.7 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 6.9-10.7 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 6.9-11.1 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 9.0-14.1 Violated in 3 structures by 0.12 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.94: HB2 PHE 92 + QD1 LEU 62 OK 81 85 95 100 4.6-12.9 3238/2.1=69, 4.5/8307=65...(15) HD2 ARG 66 + QD1 LEU 62 OK 70 99 73 97 3.0-7.7 3.3/8302=87, ~8212=27...(10) HB2 PHE 92 - QD1 LEU 362 far 4 85 5 - 4.3-27.4 HD2 ARG 78 - QD1 LEU 62 far 0 83 0 - 9.6-19.9 Violated in 5 structures by 0.13 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 3 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 - 6.5-12.5 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.9-5.0 2361/2.1=90, 887/884=66...(19) QD2 LEU 89 - HG LEU 62 poor 18 65 28 - 3.5-15.9 QD1 LEU 87 - HG LEU 62 far 7 71 10 - 5.1-14.0 QD2 LEU 89 - HG LEU 362 far 3 65 5 - 5.2-32.0 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 7.0-18.1 HG LEU 73 - HG LEU 62 far 0 65 0 - 9.2-15.7 Violated in 1 structures by 0.01 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 2.3-2.9 3.0=100 HG LEU 89 - HG LEU 62 far 2 60 3 - 4.3-19.1 QB LEU 84 - HG LEU 62 far 0 100 0 - 5.8-19.2 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 6.5-21.8 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 7.3-50.4 HG3 ARG 103 - HG LEU 362 far 0 89 0 - 7.6-59.0 QE MET 83 - HG LEU 62 far 0 95 0 - 8.6-15.8 HG LEU 89 - HG LEU 362 far 0 60 0 - 8.7-57.3 HG2 ARG 70 - HG LEU 62 far 0 90 0 - 9.7-15.9 HG3 ARG 103 - HG LEU 62 far 0 89 0 - 9.9-16.7 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 8 assignments used, quality = 1.00: QB ALA 61 + HG LEU 62 OK 99 99 100 100 3.0-5.4 882/884=81, 1596/2.1=73...(12) HB3 PRO 112 + HG LEU 62 OK 63 78 80 100 2.4-20.8 ~8210=67, 3791/2.1=63...(31) QB ARG 66 + HG LEU 62 OK 40 71 58 97 2.4-7.9 8302/2.1=55...(17) HB3 PRO 112 - HG LEU 362 far 12 78 15 - 4.7-50.8 HG LEU 96 - HG LEU 62 far 7 96 8 - 5.6-15.3 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 7.1-23.7 HG LEU 96 - HG LEU 362 far 0 96 0 - 8.7-59.2 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 8.8-51.4 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.7-17.2 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 9.4-55.3 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 3 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.1 3.2=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 6.3-10.5 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 13 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 62 far 5 100 5 - 4.5-18.4 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 4.7-19.5 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 7.0-48.3 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 7.2-22.5 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 8.0-13.9 QE MET 83 - HB3 LEU 62 far 0 76 0 - 8.2-14.3 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 8.3-54.3 HB2 LEU 86 - HB3 LEU 362 far 0 93 0 - 9.0-47.8 HG3 ARG 103 - HB3 LEU 362 far 0 99 0 - 9.2-56.0 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 9.6-32.0 QE MET 83 - HB3 LEU 362 far 0 76 0 - 9.8-19.5 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 5 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 86 - HB2 LEU 45 far 0 75 0 - 7.3-17.9 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 7.7-18.6 HB3 LEU 86 - HB2 LEU 345 far 0 75 0 - 9.0-47.7 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 7.4-16.9 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 7.4-16.1 HB3 LEU 86 - HA LEU 345 far 0 56 0 - 7.5-49.7 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 9.5-53.6 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 15 assignments used, quality = 0.95: QG1 VAL 88 + HG LEU 62 OK 95 100 95 100 2.9-16.7 2262/2.1=83, 8197/3.0=66...(17) QG2 ILE 100 - HG LEU 62 poor 20 98 40 51 4.4-13.5 2270/2.1=18...(7) HB3 LEU 96 - HG LEU 62 far 12 97 13 - 5.8-13.5 QG1 VAL 88 - HG LEU 362 far 5 100 5 - 5.9-26.5 QD1 LEU 93 - HG LEU 362 far 3 68 5 - 5.0-30.2 QD1 LEU 93 - HG LEU 62 far 3 68 5 - 6.0-13.2 QG2 ILE 100 - HG LEU 362 far 2 98 3 - 5.8-31.2 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 6.2-18.7 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 6.4-16.2 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 6.7-27.8 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 6.9-34.1 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 6.9-28.1 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 7.1-14.8 QG1 VAL 77 - HG LEU 62 far 0 99 0 - 9.2-21.1 Violated in 8 structures by 0.73 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 3 out of 16 assignments used, quality = 0.99: HA GLN 59 + QD2 LEU 62 OK 88 96 93 100 2.9-5.3 2196/2.1=54, 877/888=44...(23) HA PRO 112 + QD2 LEU 62 OK 76 96 80 100 1.6-16.1 2.3/8210=66, 3745/2.1=44...(27) HA PHE 92 + QD2 LEU 62 OK 62 71 90 98 3.0-10.5 3.7/147=42, 2.9/2317=38...(13) HA PRO 112 - QD2 LEU 362 far 14 96 15 - 2.1-24.2 HB3 SER 111 - QD2 LEU 62 far 12 68 18 - 3.7-19.6 HA PHE 92 - QD2 LEU 362 far 4 71 5 - 4.3-28.6 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 5.3-20.8 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 6.1-8.9 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 6.7-14.8 QA GLY 106 - QD2 LEU 362 far 0 90 0 - 6.9-13.8 HA GLN 82 - QD2 LEU 362 far 0 92 0 - 7.0-25.7 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 7.2-28.3 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 7.6-16.4 QA GLY 106 - QD2 LEU 62 far 0 90 0 - 8.1-15.0 QA GLY 121 - QD2 LEU 62 far 0 98 0 - 8.3-18.2 QA GLY 121 - QD2 LEU 362 far 0 98 0 - 9.7-17.9 Violated in 2 structures by 0.06 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 17 assignments used, quality = 0.99: HA GLN 59 + QD1 LEU 62 OK 96 96 100 100 1.5-3.9 2196=66, 3.0/8308=48...(24) HA PRO 112 + QD1 LEU 62 OK 81 96 85 100 1.5-17.3 2.3/3791=48, 2.3/3792=46...(24) HA PRO 112 - QD1 LEU 362 far 14 96 15 - 2.3-24.6 HB3 SER 111 - QD1 LEU 62 far 5 68 8 - 4.8-20.9 HA PHE 92 - QD1 LEU 362 far 2 71 3 - 4.8-28.7 HA PHE 92 - QD1 LEU 62 far 0 71 0 - 5.5-11.3 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 5.6-22.8 QA GLY 106 - QD1 LEU 362 far 0 90 0 - 6.5-14.1 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 7.0-17.8 HA GLN 82 - QD1 LEU 362 far 0 92 0 - 7.1-25.9 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 7.3-15.2 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 7.8-17.6 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 8.0-22.8 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 8.0-19.3 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 8.3-28.4 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.4-10.4 QA GLY 106 - QD1 LEU 62 far 0 90 0 - 8.4-15.2 Violated in 1 structures by 0.02 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 3 out of 12 assignments used, quality = 0.99: HA GLN 59 + HG LEU 62 OK 93 96 98 100 1.8-4.7 2196/2.1=80, 877/884=76...(21) HA PRO 112 + HG LEU 62 OK 69 96 73 100 2.0-21.0 3745/2.1=71, 3746/2.1=61...(25) HA PHE 92 + HG LEU 62 OK 31 71 45 99 4.9-14.3 3228/2.1=44, ~2317=40...(14) HA PRO 112 - HG LEU 362 far 14 96 15 - 4.4-50.3 HB3 SER 111 - HG LEU 62 far 9 68 13 - 5.1-25.2 HA PHE 92 - HG LEU 362 far 0 71 0 - 6.7-55.3 HB3 SER 111 - HG LEU 362 far 0 68 0 - 7.1-47.3 HA GLN 105 - HG LEU 62 far 0 99 0 - 8.2-18.8 HA GLN 82 - HG LEU 62 far 0 92 0 - 8.7-21.3 QA GLY 106 - HG LEU 362 far 0 90 0 - 8.7-37.6 HA GLN 91 - HG LEU 62 far 0 100 0 - 9.1-12.4 HA GLN 82 - HG LEU 362 far 0 92 0 - 9.5-52.1 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 8 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.4-3.6 3.6=100 H GLU 90 - HA LEU 62 far 0 100 0 - 7.5-14.3 H HIS 51 - HA LEU 62 far 0 87 0 - 7.5-9.7 H GLU 90 - HA LEU 45 far 0 82 0 - 7.8-14.3 H ALA 117 - HA LEU 62 far 0 89 0 - 8.8-23.8 H ALA 117 - HA LEU 362 far 0 89 0 - 9.1-52.8 H THR 56 - HA LEU 62 far 0 65 0 - 9.1-10.7 H GLU 90 - HA LEU 362 far 0 100 0 - 9.7-53.1 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 3 assignments used, quality = 0.93: H LEU 65 + HA LEU 62 OK 84 85 100 99 2.9-3.7 2315/147=45, 203=44...(13) H ARG 66 + HA LEU 62 OK 58 63 100 93 2.1-3.9 4.6/203=24, 211=23...(19) HE ARG 44 - HA LEU 45 far 12 71 18 - 2.0-8.7 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 5 assignments used, quality = 0.99: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 84 97 100 87 3.5-4.6 180/3.6=49, 911/5.0=31...(14) H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.9 3.0=100 H LEU 93 - HA LEU 62 far 0 100 0 - 5.6-14.5 H LEU 93 - HA LEU 362 far 0 100 0 - 7.3-53.9 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 8 assignments used, quality = 0.94: H ALA 116 + HB2 LEU 62 OK 83 97 85 100 4.4-24.2 2297/1.8=94, 978/3.2=77...(17) H GLN 59 + HB2 LEU 62 OK 66 68 98 100 4.1-6.5 838=68, 3.0/2198=60...(17) H ALA 116 - HB2 LEU 362 far 15 97 15 - 4.3-52.8 H LEU 89 - HB2 LEU 62 far 2 99 3 - 6.6-19.6 H LEU 68 - HB2 LEU 62 far 0 100 0 - 7.3-9.9 H SER 79 - HB2 LEU 345 far 0 70 0 - 8.6-42.6 H GLN 101 - HB2 LEU 62 far 0 85 0 - 8.6-15.3 H LEU 89 - HB2 LEU 362 far 0 99 0 - 9.0-51.6 Violated in 4 structures by 0.07 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 8 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 3.0-4.0 4.6=80, 899/1.8=76...(10) H ALA 117 - HB3 LEU 62 far 0 97 0 - 7.0-25.2 H ALA 117 - HB3 LEU 362 far 0 97 0 - 7.0-53.5 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.6-12.7 H GLU 90 - HB3 LEU 62 far 0 100 0 - 7.6-15.5 H GLY 94 - HB3 LEU 362 far 0 68 0 - 9.6-54.6 H GLU 90 - HB3 LEU 362 far 0 100 0 - 9.7-51.8 H HIS 51 - HB3 LEU 62 far 0 73 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 1 out of 7 assignments used, quality = 0.83: H ALA 116 + HB3 LEU 62 OK 83 97 85 100 4.4-23.4 978/3.2=61, 3.0/8139=59...(17) H ALA 116 - HB3 LEU 362 far 15 97 15 - 4.3-51.2 H LEU 89 - HB3 LEU 62 far 10 99 10 - 5.3-18.4 H GLN 59 - HB3 LEU 62 far 2 68 3 - 5.7-7.2 H LEU 68 - HB3 LEU 62 far 0 100 0 - 6.5-9.2 H LEU 89 - HB3 LEU 362 far 0 99 0 - 7.3-50.9 H GLN 101 - HB3 LEU 62 far 0 85 0 - 9.0-14.9 Violated in 18 structures by 3.01 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 93 97 95 100 2.2-14.5 147/2.1=96, ~166=72...(26) HE22 GLN 59 + HG LEU 62 OK 72 93 78 99 3.8-7.9 857/2.1=80, ~852=64...(10) QD PHE 92 - HG LEU 362 far 5 97 5 - 3.7-37.8 HE22 GLN 107 - HG LEU 62 far 3 63 5 - 4.9-18.4 H LEU 96 - HG LEU 62 far 0 99 0 - 8.2-12.3 Violated in 1 structures by 0.01 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 1 out of 7 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 2.7-5.1 2311/2.1=86, 176/884=79...(11) H ALA 117 - HG LEU 62 far 7 97 8 - 5.7-23.6 H ALA 117 - HG LEU 362 far 2 97 3 - 5.6-55.0 H GLU 90 - HG LEU 62 far 0 100 0 - 7.1-15.4 H GLY 94 - HG LEU 62 far 0 68 0 - 8.6-12.2 H HIS 51 - HG LEU 62 far 0 73 0 - 9.0-11.6 H GLY 94 - HG LEU 362 far 0 68 0 - 9.1-57.6 Violated in 4 structures by 0.04 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 1.5-4.2 884=85, 888/2.1=59...(21) H GLN 64 - HG LEU 62 far 2 97 3 - 5.1-6.5 H LEU 93 - HG LEU 62 far 0 100 0 - 6.6-14.5 H LEU 93 - HG LEU 362 far 0 100 0 - 6.7-55.6 Violated in 4 structures by 0.08 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 10 assignments used, quality = 1.00: HE22 GLN 59 + QD1 LEU 62 OK 100 100 100 100 2.4-4.8 857=80, 856/8301=71...(16) QD PHE 92 + QD1 LEU 62 OK 95 100 95 100 3.0-11.3 147/2.1=88, 2.2/8307=81...(25) HZ PHE 92 + QD1 LEU 62 OK 70 73 95 100 2.3-14.0 2.2/8307=81, ~166=55...(14) QD PHE 92 - QD1 LEU 362 far 5 100 5 - 2.3-14.2 HE22 GLN 107 - QD1 LEU 62 far 5 90 5 - 4.0-15.2 HZ PHE 92 - QD1 LEU 362 far 4 73 5 - 3.2-29.0 H LEU 96 - QD1 LEU 62 far 0 85 0 - 6.7-10.8 HE22 GLN 107 - QD1 LEU 362 far 0 90 0 - 8.8-25.9 H LEU 96 - QD1 LEU 362 far 0 85 0 - 9.0-32.5 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.1-12.0 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 4 assignments used, quality = 0.79: QE PHE 92 + QD1 LEU 62 OK 79 83 95 100 2.0-11.9 166/2.1=78, 1657/1619=77...(24) QE PHE 92 - QD1 LEU 362 far 4 83 5 - 2.0-14.8 QD PHE 50 - QD1 LEU 62 far 2 100 3 - 5.2-8.4 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 9.4-13.1 Violated in 1 structures by 0.45 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 7 assignments used, quality = 0.95: H ALA 117 + QD1 LEU 62 OK 84 100 85 100 3.9-18.9 1294/1619=86, 1299=73...(11) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 1.7-4.8 2311/2.1=78, 2299/2.1=66...(14) H ALA 117 - QD1 LEU 362 far 12 100 13 - 4.1-28.7 H GLU 90 - QD1 LEU 62 far 5 99 5 - 5.7-12.2 H GLY 94 - QD1 LEU 362 far 0 83 0 - 7.4-30.6 H GLY 94 - QD1 LEU 62 far 0 83 0 - 7.6-9.8 H GLU 90 - QD1 LEU 362 far 0 99 0 - 8.7-28.2 Violated in 2 structures by 0.01 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 5 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...(25) H GLN 64 - QD1 LEU 62 far 7 100 8 - 3.9-6.8 H LEU 93 - QD1 LEU 362 far 2 100 3 - 5.7-28.9 H LEU 93 - QD1 LEU 62 far 0 100 0 - 6.0-11.6 HE1 HIS 51 - QD1 LEU 62 far 0 71 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 9 assignments used, quality = 0.95: H ALA 116 + QD1 LEU 62 OK 83 97 85 100 1.6-18.0 3.0/1619=80, 978=80...(31) H GLN 59 + QD1 LEU 62 OK 68 68 100 100 2.5-4.6 3.0/2196=65, 840/1619=41...(24) H ALA 116 - QD1 LEU 362 far 15 97 15 - 1.9-26.7 H LEU 89 - QD1 LEU 62 far 5 99 5 - 3.8-14.5 H GLN 101 - QD1 LEU 62 far 0 85 0 - 7.3-11.4 H LEU 89 - QD1 LEU 362 far 0 99 0 - 7.3-27.4 H LEU 68 - QD1 LEU 62 far 0 100 0 - 7.4-9.9 H GLN 101 - QD1 LEU 362 far 0 85 0 - 9.1-32.5 H GLY 127 - QD1 LEU 62 far 0 68 0 - 9.5-24.2 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.94: H LEU 65 + QD1 LEU 62 OK 83 85 100 98 4.7-6.7 2315/2.1=91, 202/905=51...(4) H ARG 66 + QD1 LEU 62 OK 62 63 100 99 4.5-6.5 3.4/8302=91, 948/2.1=39...(13) Violated in 10 structures by 0.06 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 2.6-20.1 1274=87, 3.0/3837=80...(23) H GLU 113 - QD1 LEU 362 far 13 87 15 - 2.9-23.3 H VAL 88 - QD1 LEU 62 far 5 95 5 - 5.8-14.9 H GLY 110 - QD1 LEU 62 far 0 63 0 - 7.3-21.1 H GLY 110 - QD1 LEU 362 far 0 63 0 - 7.5-25.2 H VAL 88 - QD1 LEU 362 far 0 95 0 - 9.3-25.6 Violated in 3 structures by 2.12 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 10 assignments used, quality = 0.98: QD PHE 92 + QD2 LEU 62 OK 95 100 95 100 1.8-10.9 147=100, 2.2/166=66...(34) HZ PHE 92 + QD2 LEU 62 OK 69 73 95 100 2.4-14.0 2.2/166=66, 3.8/147=47...(20) HE22 GLN 59 - QD2 LEU 62 far 15 100 15 - 4.4-7.0 QD PHE 92 - QD2 LEU 362 far 5 100 5 - 1.5-14.0 HE22 GLN 107 - QD2 LEU 62 far 5 90 5 - 4.4-13.5 HZ PHE 92 - QD2 LEU 362 far 4 73 5 - 3.9-28.6 H LEU 96 - QD2 LEU 62 far 0 85 0 - 6.4-9.1 H PHE 50 - QD2 LEU 62 far 0 81 0 - 7.8-10.3 H LEU 96 - QD2 LEU 362 far 0 85 0 - 8.2-32.4 HE22 GLN 107 - QD2 LEU 362 far 0 90 0 - 9.0-24.3 Violated in 2 structures by 0.37 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.92: QE PHE 92 + QD2 LEU 62 OK 89 93 95 100 1.8-11.8 166=93, 2.2/147=82...(32) QD PHE 50 + QD2 LEU 62 OK 31 97 33 97 5.2-7.2 281/2374=63, 284/2361=59...(6) QE PHE 92 - QD2 LEU 362 far 5 93 5 - 2.2-14.4 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 7.5-11.8 Violated in 2 structures by 0.08 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 8 assignments used, quality = 0.99: QE PHE 47 + QD2 LEU 62 OK 97 100 98 100 4.6-6.6 2405/2374=82...(15) H GLU 67 + QD2 LEU 62 OK 54 78 73 95 4.7-8.0 4.6/948=38, 957/2361=36...(13) H ARG 103 - QD2 LEU 62 far 0 98 0 - 7.1-12.7 H ILE 100 - QD2 LEU 62 far 0 100 0 - 7.8-11.8 H ARG 103 - QD2 LEU 362 far 0 98 0 - 7.9-31.1 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 9.1-13.3 H ILE 100 - QD2 LEU 362 far 0 100 0 - 9.4-33.7 H TRP 72 - QD2 LEU 62 far 0 83 0 - 9.4-13.7 Violated in 9 structures by 0.17 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 1 out of 8 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 2.0-4.8 904=76, 3.6/147=62...(18) H ALA 117 - QD2 LEU 62 far 14 97 15 - 4.1-19.0 H GLU 90 - QD2 LEU 62 far 5 100 5 - 4.2-11.3 H ALA 117 - QD2 LEU 362 far 5 97 5 - 5.8-27.1 H GLY 94 - QD2 LEU 362 far 0 68 0 - 5.9-30.5 H GLY 94 - QD2 LEU 62 far 0 68 0 - 5.9-8.6 H GLU 90 - QD2 LEU 362 far 0 100 0 - 6.6-28.1 H HIS 51 - QD2 LEU 62 far 0 73 0 - 7.0-9.6 Violated in 14 structures by 0.20 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 3 out of 6 assignments used, quality = 0.90: H ALA 115 + QD2 LEU 62 OK 68 81 85 100 3.4-17.9 3.1/1678=79, 1288/2.1=68...(12) H VAL 119 + QD2 LEU 62 OK 43 76 60 95 4.9-16.3 4.1/3950=70...(7) H GLN 91 + QD2 LEU 62 OK 42 99 43 100 4.3-10.3 413/2317=70...(10) H ALA 115 - QD2 LEU 362 far 12 81 15 - 4.1-23.7 H VAL 119 - QD2 LEU 362 far 11 76 15 - 6.0-28.9 H GLN 91 - QD2 LEU 362 far 5 99 5 - 6.3-27.8 Violated in 2 structures by 0.32 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 3 out of 6 assignments used, quality = 0.96: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 1.7-3.9 888=85, 884/2.1=70...(33) H LEU 93 + QD2 LEU 62 OK 53 100 55 96 4.4-11.1 1173=42, 419/2317=36...(15) H GLN 64 + QD2 LEU 62 OK 38 97 43 91 3.7-6.0 180/904=42, 4.6/2315=30...(15) H LEU 93 - QD2 LEU 362 far 5 100 5 - 4.1-28.8 HE1 HIS 51 - QD2 LEU 362 far 0 85 0 - 9.3-33.3 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 3 out of 8 assignments used, quality = 0.95: H ALA 116 + QD2 LEU 62 OK 83 97 85 100 1.8-17.5 3.0/8208=78, 978/2.1=69...(27) H GLN 59 + QD2 LEU 62 OK 56 68 83 100 3.9-6.0 3.0/2195=56, ~2196=42...(22) H LEU 89 + QD2 LEU 62 OK 36 99 38 97 2.7-13.6 3.0/3177=57, 4.2/2262=53...(11) H ALA 116 - QD2 LEU 362 far 15 97 15 - 3.4-25.4 H LEU 89 - QD2 LEU 362 far 5 99 5 - 5.2-27.3 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.5-9.0 H GLN 101 - QD2 LEU 62 far 0 85 0 - 6.9-10.6 H GLN 101 - QD2 LEU 362 far 0 85 0 - 9.0-32.3 Violated in 1 structures by 0.07 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.92: H LEU 65 + QD2 LEU 62 OK 92 95 98 100 4.2-5.5 938=70, 2400/2361=64...(14) HE ARG 44 - QD2 LEU 62 far 0 98 0 - 8.5-16.2 HE ARG 44 - QD2 LEU 362 far 0 98 0 - 9.6-23.3 Violated in 13 structures by 0.24 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.89: H GLU 113 + QD2 LEU 62 OK 81 96 85 100 2.7-19.0 1274/2.1=73, 1275=73...(25) H VAL 88 + QD2 LEU 62 OK 43 85 53 96 4.4-13.5 4.1/2262=62, 4.1/3148=33...(14) H GLU 113 - QD2 LEU 362 far 14 96 15 - 3.6-22.3 H VAL 88 - QD2 LEU 362 far 0 85 0 - 7.3-25.4 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.4-19.8 H GLY 110 - QD2 LEU 362 far 0 78 0 - 8.5-23.2 Violated in 3 structures by 0.55 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.91: H PHE 92 + QD2 LEU 62 OK 91 98 93 100 3.3-10.9 1172=82, 2401/2361=61...(20) H PHE 92 - QD2 LEU 362 far 5 98 5 - 4.5-27.2 Violated in 13 structures by 0.51 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 2.9=100 H ALA 117 - HA ALA 63 far 0 65 0 - 8.7-28.4 H ALA 117 - HA ALA 363 far 0 65 0 - 9.7-53.2 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.92: H ARG 66 + HA ALA 63 OK 92 98 98 96 3.6-5.7 213=66, 208/3.6=32...(9) Violated in 13 structures by 0.23 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 2 out of 3 assignments used, quality = 0.96: H LEU 62 + HA ALA 63 OK 80 95 93 92 4.9-5.5 176/2.9=69, 876=63...(6) H GLN 64 + HA ALA 63 OK 78 78 100 100 3.4-3.6 3.6=100 H LEU 93 - HA ALA 63 far 0 65 0 - 9.5-19.3 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 3.5-4.9 2326=66, 907/911=50...(12) HB3 ASP 120 - QB ALA 117 far 0 36 0 - 5.6-6.5 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 9.1-36.5 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 9.4-25.7 Violated in 16 structures by 0.53 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 16 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 HA ARG 44 - QB GLN 71 far 4 87 5 - 4.7-10.1 QB PRO 40 - QB GLN 371 far 4 83 5 - 3.8-12.5 QB PRO 40 - QB GLN 71 lone 3 83 38 10 3.1-9.5 1629/1628=8, 1535=1 HG2 GLN 71 - QB GLU 67 far 3 53 5 - 4.6-7.8 HG2 GLN 64 - HB2 GLU 60 far 1 56 3 - 4.3-6.9 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.6-7.9 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 8.2-31.3 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.3-12.4 HA ARG 44 - QB GLU 67 far 0 64 0 - 8.4-11.4 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.0-15.9 HG2 GLN 71 - QB GLN 371 far 0 74 0 - 9.1-31.9 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.6-14.0 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 9.7-63.3 HA ARG 44 - QB GLN 371 far 0 87 0 - 9.7-24.2 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 2 87 3 - 4.1-8.5 QB GLU 67 - HB2 GLN 64 far 2 76 3 - 4.3-6.8 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 5.6-8.0 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.3-9.1 QG GLU 53 - HB2 GLN 364 far 0 99 0 - 9.6-38.2 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.7-12.9 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 5 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-2.9 3.0=100 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 7.1-30.0 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 7.3-46.5 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.5-13.6 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.1-12.9 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 1 assignment used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 3.5-4.9 2321=78, 911/907=69...(11) QG ARG 66 - HG2 GLN 64 far 5 65 8 - 5.2-9.6 HB2 LEU 96 - HG2 GLN 64 far 0 83 0 - 9.2-17.1 Violated in 16 structures by 0.36 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - HG2 GLN 64 far 0 89 0 - 9.7-17.8 Violated in 20 structures by 7.32 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 - 8.0-16.9 Violated in 20 structures by 5.95 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 2 out of 4 assignments used, quality = 1.00: HB THR 56 + HG2 GLN 64 OK 97 99 100 98 4.1-5.2 184/3.4=54, ~1772=43...(8) HA ALA 61 + HG2 GLN 64 OK 86 87 100 99 1.8-3.3 2330/3.0=70, 2349/1.8=62...(9) HA ALA 55 - HG2 GLN 364 far 0 85 0 - 8.5-59.3 HB2 SER 111 - HG2 GLN 64 far 0 97 0 - 9.8-27.8 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.92: HA ALA 61 + HB2 GLN 64 OK 92 95 100 98 3.2-5.2 2332/1.8=53, 3663/264=48...(8) HB THR 56 - HB2 GLN 64 far 0 95 0 - 5.9-7.4 Violated in 7 structures by 0.13 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 21 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLN 64 + QB GLU 67 OK 46 68 90 76 2.3-4.9 2453/2.5=33, 1340=28...(7) HA ALA 63 - QB GLU 67 poor 17 49 70 50 1.8-6.0 214/3.3=17, 2454/2.5=9...(9) HD2 PRO 112 - QB GLU 67 far 2 61 3 - 4.5-24.7 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.0-8.5 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 6.1-9.1 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.2-6.5 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.3-10.1 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 7.0-31.8 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 7.0-9.5 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.1-8.5 HD2 PRO 112 - QB GLN 71 far 0 83 0 - 7.4-23.4 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.5-9.3 HA ARG 74 - QB GLU 67 far 0 62 0 - 7.7-15.1 HD2 PRO 112 - HB3 GLN 64 far 0 96 0 - 8.8-27.7 HA GLN 64 - QB GLN 71 far 0 91 0 - 9.0-12.1 HA PHE 50 - QB GLU 67 far 0 49 0 - 9.3-11.7 HA ALA 63 - QB GLN 71 far 0 70 0 - 9.5-12.6 HD2 PRO 112 - QB GLN 371 far 0 83 0 - 9.5-31.6 HA TYR 52 - QB GLU 67 far 0 49 0 - 9.6-12.5 HD2 PRO 112 - HB3 GLN 364 far 0 96 0 - 9.8-43.6 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 2 out of 21 assignments used, quality = 0.87: HA ALA 61 + HB3 GLN 64 OK 75 95 85 94 3.7-5.8 2330/1.8=65...(7) HB THR 56 + HB2 GLU 60 OK 45 49 93 100 1.8-5.5 2102/1.8=65, 2104/3.0=48...(21) HA ALA 61 - HB2 GLU 60 poor 16 49 33 - 3.9-5.6 HA ALA 55 - HB2 GLU 360 far 2 34 5 - 3.1-64.5 HB2 SER 111 - QB GLU 67 far 2 66 3 - 5.3-24.9 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 6.1-8.6 HB THR 56 - HB3 GLN 64 far 0 95 0 - 6.4-7.6 HB THR 56 - HB2 GLU 360 far 0 49 0 - 6.8-58.5 HA ALA 61 - QB GLU 67 far 0 60 0 - 6.8-9.8 HB2 SER 111 - QB GLN 71 far 0 89 0 - 7.0-23.7 HA GLN 107 - QB GLU 367 far 0 43 0 - 7.1-30.9 HB2 SER 111 - QB GLU 367 far 0 66 0 - 7.4-34.0 HA3 GLY 110 - QB GLN 71 far 0 63 0 - 8.0-23.4 HA3 GLY 110 - QB GLU 67 far 0 44 0 - 8.7-26.4 HB THR 56 - QB GLU 67 far 0 60 0 - 9.2-12.2 HA ARG 108 - QB GLU 367 far 0 61 0 - 9.3-32.1 HA ARG 108 - QB GLN 371 far 0 83 0 - 9.5-32.6 HB2 SER 111 - HB3 GLN 64 far 0 99 0 - 9.7-27.8 HA GLN 107 - QB GLN 371 far 0 61 0 - 9.7-31.4 HA ALA 61 - HB2 GLU 360 far 0 49 0 - 9.8-56.0 HB2 SER 111 - QB GLN 371 far 0 89 0 - 10.0-34.3 Violated in 13 structures by 0.28 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 5.9-30.9 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 6.1-47.7 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 8.3-11.3 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.4-2.9 3.0=77, 1.8/2335=65...(15) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 6.8-9.2 Violated in 9 structures by 0.03 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 6 assignments used, quality = 0.99: HB3 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.3-3.0 3.0=77, 1.8/2334=64...(16) HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.5-7.1 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 4.8-7.6 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.9-7.6 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.1-10.6 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 8.0-37.8 Violated in 16 structures by 0.15 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.4-3.9 3.4=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 6.8-9.7 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 8.9-20.8 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.2 3.4=100 H PHE 47 - HG2 GLN 64 far 0 99 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 0 89 0 - 7.4-9.0 Violated in 20 structures by 3.47 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 2 out of 5 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.7-3.4 907=100, 908/1.8=58...(17) H LEU 62 + HG2 GLN 64 OK 40 95 53 81 4.0-6.1 176/895=29, 879=25...(8) HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 8.7-10.8 HE1 HIS 51 - HG2 GLN 364 far 0 71 0 - 8.9-58.9 H LEU 93 - HG2 GLN 64 far 0 100 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 2.8-4.6 939=90, 2352/1.8=84...(10) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 9 assignments used, quality = 0.89: H TRP 72 + QB GLN 71 OK 89 91 100 98 2.0-4.0 4.0=70, 225/275=55...(7) QE PHE 47 - QB GLN 71 far 2 65 3 - 4.0-9.3 QE PHE 47 - QB GLU 67 far 0 46 0 - 5.8-7.9 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.1-8.4 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.4-10.3 HZ2 TRP 72 - QB GLN 371 far 0 74 0 - 6.6-24.7 H TRP 72 - QB GLU 67 far 0 68 0 - 7.6-9.7 H TRP 72 - QB GLN 371 far 0 91 0 - 7.9-31.4 QE PHE 47 - QB GLN 371 far 0 65 0 - 9.6-11.6 Violated in 10 structures by 0.13 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HB2 GLN 64 far 2 78 3 - 5.4-7.5 Violated in 20 structures by 2.14 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.7-3.5 909=100, 910/1.8=69...(14) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.4-7.0 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.3-16.7 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.0-4.1 931=97, 2348/1.8=71...(6) Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-2.9 2.9=100 H LEU 62 - HA TYR 52 far 0 62 0 - 5.2-6.5 H LEU 93 - HA TYR 52 far 0 71 0 - 5.5-11.7 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.5-8.5 H LEU 62 - HA GLN 64 far 0 95 0 - 6.7-7.2 H GLN 64 - HA TYR 52 far 0 70 0 - 6.7-8.9 H LEU 93 - HA TYR 352 far 0 71 0 - 8.3-58.9 HE1 HIS 51 - HA TYR 352 far 0 43 0 - 8.4-64.3 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 2 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 6.4-8.4 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 11 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.9-3.6 909/1.8=83, 910=83...(16) H GLN 64 + QB GLU 67 OK 30 67 63 71 3.6-6.5 ~2453=23, 2.9/1340=19...(10) H LEU 62 - HB2 GLU 60 poor 10 49 20 - 4.6-6.1 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.4-7.3 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.8-7.5 H LEU 62 - QB GLU 67 far 0 60 0 - 6.0-9.7 H LEU 45 - QB GLN 71 far 0 65 0 - 6.3-11.9 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 6.3-60.4 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 9.4-12.9 H LEU 45 - QB GLU 67 far 0 46 0 - 9.7-13.7 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 9.8-12.6 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 7 assignments used, quality = 0.99: H LEU 65 + HB3 GLN 64 OK 99 100 100 99 2.3-4.3 931/1.8=72, 932=68...(8) H LEU 65 + QB GLU 67 OK 24 67 58 61 3.7-6.0 2478/2.5=28, 932=20...(7) HE ARG 44 - QB GLN 71 far 9 91 10 - 2.0-13.1 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.3-9.4 HE ARG 44 - QB GLN 371 far 0 91 0 - 8.0-21.1 HE ARG 44 - QB GLU 67 far 0 68 0 - 8.7-15.5 H LEU 65 - QB GLN 71 far 0 90 0 - 9.6-11.6 Violated in 16 structures by 0.17 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.93: HA ALA 61 + HG3 GLN 64 OK 88 95 100 93 2.0-3.9 2330/2334=55...(8) HB THR 56 + HG3 GLN 64 OK 43 95 50 92 4.1-6.0 184/3.4=34, 2329/1.8=29...(8) HA ALA 55 - HG3 GLN 364 far 0 73 0 - 8.8-59.3 Violated in 2 structures by 0.01 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 2 out of 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.4-3.7 908=83, 907/1.8=77...(16) H LEU 62 + HG3 GLN 64 OK 55 99 73 76 3.9-6.4 879/1.8=30, 3.6/2349=30...(8) Violated in 1 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 2.7-4.8 931/2334=75, 939/1.8=72...(9) Violated in 4 structures by 0.06 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.4-3.9 3.4=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 7.6-10.3 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 8.6-21.5 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG3 GLN 64 far 0 63 0 - 6.9-9.2 Violated in 20 structures by 3.80 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 99 99 100 100 3.6-5.5 3.0/943=71, 3.5/954=47...(29) HA LEU 62 + HB3 LEU 65 OK 93 97 98 98 2.1-5.7 2369/3.2=47, 2356/1.8=35...(19) HD3 PRO 112 + HB3 LEU 65 OK 32 93 35 98 3.8-20.2 2.3/3787=68, 2.3/3779=41...(18) HD3 PRO 112 - HB3 LEU 365 far 2 93 3 - 4.7-44.2 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 6.0-46.4 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 6.1-24.5 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.5-16.3 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 8.0-13.9 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 9.0-12.0 HD2 PRO 97 - HB3 LEU 65 far 0 68 0 - 9.5-16.7 HD3 PRO 58 - HB3 LEU 65 far 0 76 0 - 9.6-13.9 HA VAL 104 - HB3 LEU 65 far 0 100 0 - 9.8-15.0 Violated in 5 structures by 0.06 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 3 out of 10 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 97 100 100 97 1.9-5.3 2369/3.2=42, 203/930=33...(17) HA ARG 66 + HB2 LEU 65 OK 88 89 100 99 3.6-5.6 ~943=46, ~954=32...(28) HD3 PRO 112 + HB2 LEU 65 OK 23 76 33 93 3.8-20.5 ~3787=47, ~3779=31...(15) HD3 PRO 112 - HB2 LEU 365 far 4 76 5 - 4.6-44.5 HA LEU 84 - HB2 LEU 65 far 2 83 3 - 5.8-14.6 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 5.8-25.0 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 6.1-46.6 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 8.4-11.3 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 8.6-12.3 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 9.0-12.4 Violated in 5 structures by 0.06 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.2 3.2=100 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 5.7-28.5 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.7-11.0 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.8-10.0 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 7.2-30.8 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 8.0-12.0 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 8.2-24.7 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 17 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.2 3.2=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.4-10.6 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 5.6-21.9 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 6.0-10.3 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 6.2-9.9 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 6.3-30.0 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 7.0-22.4 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.7-9.8 HB2 ARG 74 - QD1 LEU 65 far 0 73 0 - 7.7-15.2 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 7.9-11.0 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 8.4-15.7 HB VAL 104 - QD1 LEU 365 far 0 83 0 - 8.5-26.9 HG LEU 118 - QD1 LEU 365 far 0 97 0 - 8.5-26.4 HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 8.8-27.9 HB3 ARG 103 - QD1 LEU 365 far 0 60 0 - 8.8-29.4 HB2 GLU 53 - QD1 LEU 365 far 0 63 0 - 8.9-32.0 HB3 ARG 103 - QD1 LEU 65 far 0 60 0 - 9.7-14.5 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 11 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.7-3.6 2.6/281=75, 2014=70...(15) HB2 PHE 47 + QD2 LEU 65 OK 63 89 73 98 3.1-7.0 2.7/2404=66, 3.0/2379=46...(10) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 5.9-10.3 HD2 ARG 108 - QD2 LEU 65 far 0 92 0 - 6.7-17.1 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 7.4-12.4 QD ARG 103 - QD2 LEU 365 far 0 96 0 - 8.3-15.7 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.6-12.3 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 8.7-13.4 QD ARG 103 - QD2 LEU 65 far 0 96 0 - 9.6-15.2 HA LEU 73 - QD2 LEU 365 far 0 81 0 - 9.8-19.6 HD2 ARG 108 - QD2 LEU 365 far 0 92 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 7 assignments used, quality = 0.88: HB3 PHE 92 + QD2 LEU 65 OK 72 76 95 100 1.8-11.1 2.7/2402=66, 3.0/3229=58...(19) HB2 PHE 92 + QD2 LEU 65 OK 56 63 90 100 1.8-10.3 2.7/2402=66, 3.0/3229=58...(17) HD2 ARG 66 - QD2 LEU 65 far 11 92 13 - 4.5-8.2 HB2 CYS 49 - QD2 LEU 65 far 5 99 5 - 4.8-8.0 HB3 PHE 92 - QD2 LEU 365 far 4 76 5 - 2.7-26.4 HB2 PHE 92 - QD2 LEU 365 far 3 63 5 - 3.6-27.0 HD2 ARG 78 - QD2 LEU 365 far 0 97 0 - 6.8-17.6 Violated in 3 structures by 0.31 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-3.5 2261=70, 2374/2.1=68...(36) QD1 LEU 73 - QD1 LEU 65 far 14 95 15 - 4.5-8.4 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 6.8-11.8 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 7 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 65 far 2 90 3 - 4.4-9.9 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 4.8-7.2 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 6.2-07.3 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.3-14.1 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 6.9-02.1 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 9 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 poor 18 92 20 - 2.5-11.9 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.8-13.2 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 6.7-14.4 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 6.8-31.7 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 7.3-24.5 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 8.7-22.2 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.0-13.3 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 13 assignments used, quality = 0.90: QG1 VAL 88 + HB3 LEU 65 OK 90 96 95 100 1.6-15.1 2365/1.8=74, 8282/3.2=62...(18) QG1 VAL 88 - HB3 LEU 365 far 5 96 5 - 3.5-24.0 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 6.4-11.4 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 6.8-15.0 QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 7.1-27.9 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 7.2-22.6 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 7.2-11.2 QG2 ILE 100 - HB3 LEU 65 far 0 85 0 - 7.3-13.5 QG2 ILE 100 - HB3 LEU 365 far 0 85 0 - 8.9-28.4 QD1 LEU 118 - HB3 LEU 65 far 0 95 0 - 9.2-17.0 QD2 LEU 118 - HB3 LEU 365 far 0 100 0 - 9.9-24.9 QD1 LEU 118 - HB3 LEU 365 far 0 95 0 - 10.0-23.9 Violated in 5 structures by 0.71 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 11 assignments used, quality = 0.81: QG1 VAL 88 + HB2 LEU 65 OK 81 87 95 98 1.7-14.2 2364/1.8=75, 8282/3.2=60...(14) QG1 VAL 88 - HB2 LEU 365 far 4 87 5 - 2.8-24.2 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 6.4-12.3 QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 6.9-28.0 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 7.4-15.1 QG2 ILE 100 - HB2 LEU 65 far 0 71 0 - 8.1-14.4 QG2 ILE 100 - HB2 LEU 365 far 0 71 0 - 9.1-28.6 QD2 LEU 118 - HB2 LEU 365 far 0 97 0 - 9.5-25.0 QD1 LEU 118 - HB2 LEU 65 far 0 99 0 - 9.6-17.0 QG1 VAL 77 - HB2 LEU 65 far 0 78 0 - 9.9-19.1 Violated in 3 structures by 0.60 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB2 LEU 65 OK 97 100 98 100 3.5-5.4 2374/3.2=83, 8281/3.2=79...(17) QD1 LEU 73 + HB2 LEU 65 OK 28 100 48 59 4.7-8.2 2367/1.8=21, 3115/173=14...(8) HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 7.1-12.6 Violated in 4 structures by 0.02 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 62 + HB3 LEU 65 OK 96 98 98 100 2.9-6.4 8281/3.2=80, 2374/3.2=78...(20) QD1 LEU 73 + HB3 LEU 65 OK 36 100 45 80 4.6-9.1 3749/3787=23...(10) HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 7.1-13.5 Violated in 7 structures by 0.13 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 4 out of 18 assignments used, quality = 1.00: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.4-2.8 2369/2.1=47, 4.0/2361=47...(30) HA ARG 66 + QD1 LEU 65 OK 65 97 68 100 2.8-5.8 3.0/946=41, 2431=41...(33) HD3 PRO 112 + QD1 LEU 65 OK 32 89 38 97 3.7-17.2 2.3/3776=45, 3.0/3793=43...(20) HA GLU 113 + QD1 LEU 65 OK 21 98 28 78 4.0-20.3 3.0/1273=25...(15) HD3 PRO 112 - QD1 LEU 365 far 9 89 10 - 3.6-21.3 HA GLU 113 - QD1 LEU 365 far 2 98 3 - 5.3-23.1 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.0-12.1 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 6.3-9.4 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 6.4-9.1 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 7.3-32.3 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 7.3-12.0 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 7.6-11.9 HA VAL 104 - QD1 LEU 65 far 0 99 0 - 7.8-11.6 HA VAL 104 - QD1 LEU 365 far 0 99 0 - 8.1-26.3 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 8.3-20.6 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 9.1-23.2 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 9.2-33.1 HA2 GLY 110 - QD1 LEU 365 far 0 57 0 - 9.5-22.4 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 14 assignments used, quality = 0.95: HA LEU 62 + QD2 LEU 65 OK 93 95 100 98 2.1-5.2 4.0/2374=52, 2368/2.1=35...(19) HA ARG 66 + QD2 LEU 65 OK 35 99 35 99 4.1-5.9 3.0/947=51, 2431/2.1=34...(24) HD3 PRO 112 - QD2 LEU 65 far 7 96 8 - 5.4-17.2 HA3 GLY 94 - QD2 LEU 65 far 2 99 3 - 5.3-8.9 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 6.0-21.3 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 6.3-20.5 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 7.5-23.0 HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 7.6-32.3 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 8.0-12.1 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.3-11.0 HA2 GLY 110 - QD2 LEU 65 far 0 71 0 - 8.6-20.0 HA VAL 104 - QD2 LEU 65 far 0 100 0 - 9.2-13.1 HA LYS 80 - QD2 LEU 365 far 0 100 0 - 9.7-23.5 HA VAL 104 - QD2 LEU 365 far 0 100 0 - 9.7-26.2 Violated in 11 structures by 0.13 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 6 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.5-4.6 2.6/281=73, 2011=70...(13) HB2 CYS 69 - QD2 LEU 65 poor 19 96 35 58 4.2-7.4 2547/303=30, 312/2405=25...(6) HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 6.4-11.4 HG2 MET 83 - QD2 LEU 65 far 0 87 0 - 8.8-14.0 HD3 ARG 44 - QD2 LEU 365 far 0 100 0 - 8.9-23.2 HG2 MET 83 - QD2 LEU 365 far 0 87 0 - 9.2-20.4 Violated in 3 structures by 0.06 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.0-3.2 3.2=100 HB3 LEU 62 - QD2 LEU 65 far 2 95 3 - 4.1-7.1 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.6-9.9 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 7.4-28.3 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 7.7-11.4 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 7.9-24.8 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD2 LEU 65 far 14 81 18 - 4.0-6.7 QD2 LEU 87 - QD2 LEU 65 far 5 97 5 - 4.0-10.0 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 6.8-01.9 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 7.0-14.5 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.4-07.1 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 10 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 poor 10 97 23 45 1.8-8.3 318/2405=8, 304/2404=8...(11) QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.6-03.1 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.5-9.8 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 6.0-09.1 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.2-11.9 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.3-10.3 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 8.2-01.2 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 9.6-03.7 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.82: QD2 LEU 62 + QD2 LEU 65 OK 82 100 83 100 3.1-5.6 2361/2.1=69, 2375/2.1=49...(22) QD1 LEU 73 - QD2 LEU 65 far 7 99 8 - 4.4-8.2 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 5.5-10.5 Violated in 16 structures by 0.66 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + HG LEU 65 OK 93 98 95 100 2.9-5.9 8281/2.1=82, 2374/2.1=81...(15) QD1 LEU 73 - HG LEU 65 far 5 100 5 - 4.5-10.7 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 7.3-14.0 Violated in 11 structures by 0.30 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.4-13.0 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.1-12.8 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 8.4-54.9 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.0-14.4 HB3 LEU 86 - HG LEU 365 far 0 99 0 - 9.7-50.6 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 7 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QB ARG 70 - HG LEU 65 far 3 65 5 - 5.9-10.2 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 6.5-13.8 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.4-10.7 HB2 GLU 53 - HG LEU 65 far 0 78 0 - 7.7-13.6 HB VAL 104 - HG LEU 65 far 0 93 0 - 8.8-13.9 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 10.0-56.7 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 = 0.95: QD1 LEU 68 + HA LEU 65 OK 95 97 100 98 1.6-3.5 2485=95, 2.1/166=31...(7) Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.81: HA PHE 47 + QD2 LEU 65 OK 81 100 88 92 3.5-6.4 3.7/2404=69, 5.6/2405=42...(6) HA3 GLY 57 - QD2 LEU 65 far 5 99 5 - 5.5-10.6 HA SER 79 - QD2 LEU 365 far 0 90 0 - 9.4-22.2 Violated in 10 structures by 0.48 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 3 out of 9 assignments used, quality = 1.00: HA ARG 66 + HG LEU 65 OK 99 99 100 100 2.8-6.6 ~947=54, ~943=50...(21) HA LEU 62 + HG LEU 65 OK 94 95 100 100 1.7-5.6 2369/2.1=70, 4.0/2375=68...(15) HD3 PRO 112 + HG LEU 65 OK 26 96 28 99 5.6-20.2 ~3787=54, ~3793=46...(12) HA GLU 113 - HG LEU 65 far 7 100 8 - 6.0-24.2 HD3 PRO 112 - HG LEU 365 far 2 96 3 - 5.4-46.4 HA GLU 113 - HG LEU 365 far 0 100 0 - 7.5-48.6 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 8.1-12.1 HD3 PRO 58 - HG LEU 65 far 0 81 0 - 8.6-13.0 HD2 PRO 97 - HG LEU 65 far 0 73 0 - 9.1-15.8 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 7 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.6-4.5 315=97, 2.2/302=84...(25) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 4.3-5.8 954=87, 210/943=70...(17) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 6.7-13.8 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 8.5-14.6 HH2 TRP 72 - HB3 LEU 365 far 0 73 0 - 8.8-45.9 H TRP 72 - HB3 LEU 65 far 0 63 0 - 8.9-11.1 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 9.5-45.1 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.2-3.6 933=95, 930/1.8=82...(19) HE ARG 44 - HB3 LEU 65 far 0 98 0 - 7.4-15.6 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 99 99 100 100 4.1-6.0 954/1.8=82, 210/4.7=68...(17) QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.6-4.1 315/1.8=93, 317/3.0=83...(26) HH2 TRP 72 - HB2 LEU 65 far 9 89 10 - 5.6-12.4 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 7.1-46.3 HZ2 TRP 72 - HB2 LEU 365 far 0 90 0 - 7.8-45.5 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.2-3.6 930=94, 933/1.8=75...(17) HE ARG 44 - HB2 LEU 65 far 0 98 0 - 7.6-14.8 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 92 - HA LEU 65 far 6 81 8 - 6.2-14.8 QD PHE 92 - HA LEU 365 far 0 81 0 - 7.3-33.7 Violated in 20 structures by 2.34 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.5-4.1 102=74, 2404/793=71...(14) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 1.8-4.1 2.2/2386=75, 315/3.0=75...(14) H GLU 67 + HA LEU 65 OK 81 83 100 98 3.3-5.0 210/3.6=63, 954/3.0=49...(17) HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 8.6-43.7 H TRP 72 - HA LEU 65 far 0 78 0 - 8.6-10.9 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.9 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 - 7.9-14.2 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 3 out of 5 assignments used, quality = 0.99: H GLN 64 + HB2 LEU 65 OK 97 99 100 98 4.5-6.0 4.6/930=75, 2390/1.8=45...(9) H LEU 62 + HB2 LEU 65 OK 47 90 53 100 4.5-7.8 887/3.2=71, 886/2365=59...(16) H LEU 93 + HB2 LEU 65 OK 27 100 30 89 5.6-13.4 1173/2366=41...(8) H LEU 93 - HB2 LEU 365 far 0 100 0 - 7.6-53.0 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.1-13.7 Violated in 7 structures by 0.05 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 3 out of 6 assignments used, quality = 0.99: H GLN 64 + HB3 LEU 65 OK 97 99 100 98 4.2-6.2 4.6/933=72, 2389/1.8=46...(8) H LEU 62 + HB3 LEU 65 OK 54 90 60 100 4.3-8.2 887/3.2=71, 886/2364=60...(14) H LEU 93 + HB3 LEU 65 OK 26 100 28 96 5.8-13.1 441/315=63, 421/1168=51...(8) H LEU 93 - HB3 LEU 365 far 0 100 0 - 7.7-53.0 H LEU 45 - HB3 LEU 65 far 0 71 0 - 8.5-14.2 HE1 HIS 51 - HB3 LEU 65 far 0 78 0 - 9.8-13.6 Violated in 9 structures by 0.10 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.8-4.8 2405/2.1=98, 315/3.0=88...(17) H GLU 67 + HG LEU 65 OK 63 83 78 99 4.5-7.4 954/3.0=61, 957/2.1=48...(15) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 7.7-13.8 HZ2 TRP 72 - HG LEU 365 far 0 100 0 - 8.4-47.4 H TRP 72 - HG LEU 65 far 0 78 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 3 out of 6 assignments used, quality = 1.00: H GLN 64 + HG LEU 65 OK 99 99 100 99 2.9-6.7 4.6/935=76, 80/283=74...(10) H LEU 62 + HG LEU 65 OK 81 90 90 100 4.1-7.4 887/2.1=83, 888/2375=67...(14) H LEU 93 + HG LEU 65 OK 35 100 38 92 4.6-12.6 1173/2375=60, 441/317=54...(6) H LEU 93 - HG LEU 365 far 0 100 0 - 7.4-55.2 H LEU 45 - HG LEU 65 far 0 71 0 - 9.3-13.7 HE1 HIS 51 - HG LEU 65 far 0 78 0 - 9.4-13.4 Violated in 2 structures by 0.04 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 1.4-4.5 935=89, 2400/2.1=77...(19) HE ARG 44 - HG LEU 65 far 0 95 0 - 7.4-16.0 Violated in 2 structures by 0.02 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 14 assignments used, quality = 0.96: HA PHE 92 + QD1 LEU 65 OK 95 100 95 100 1.7-10.1 3230=95, 3.7/8289=43...(22) HA PRO 112 + QD1 LEU 65 OK 28 98 30 96 3.7-16.5 3744=63, 2.3/3793=37...(16) HA GLN 91 - QD1 LEU 65 far 8 85 10 - 4.0-7.5 HA PHE 92 - QD1 LEU 365 far 5 100 5 - 3.5-28.2 HA PRO 112 - QD1 LEU 365 far 5 98 5 - 3.7-23.5 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 5.0-19.7 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 5.4-28.3 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 6.3-19.8 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 7.6-13.9 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 8.7-14.9 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.9-11.1 HA ILE 100 - QD1 LEU 65 far 0 78 0 - 9.2-13.5 HA ILE 100 - QD1 LEU 365 far 0 78 0 - 9.6-31.0 HA GLN 71 - QD1 LEU 65 far 0 97 0 - 9.9-12.1 Violated in 4 structures by 0.37 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.87: QD PHE 92 + QD1 LEU 65 OK 87 92 95 100 2.2-10.5 2402/2.1=54, 3.7/3230=47...(21) QD PHE 92 - QD1 LEU 365 far 5 92 5 - 2.6-13.5 H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.7-9.2 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.2-10.1 H LEU 96 - QD1 LEU 365 far 0 100 0 - 8.6-31.9 Violated in 4 structures by 0.38 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.0-4.5 284=100, 281/2.1=79...(17) QE PHE 92 + QD1 LEU 65 OK 66 76 88 100 3.6-11.4 2.2/8289=78, 164=38...(17) QE PHE 92 - QD1 LEU 365 far 4 76 5 - 4.1-13.8 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.2-9.2 Violated in 4 structures by 0.06 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 2.1-4.2 2405/2.1=78, 317/2.1=77...(29) H GLU 67 + QD1 LEU 65 OK 57 83 70 98 3.5-6.1 954/3.2=36, 210/946=33...(18) HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 7.8-13.0 H TRP 72 - QD1 LEU 65 far 0 78 0 - 8.4-11.0 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 8.9-22.0 H ARG 103 - QD1 LEU 65 far 0 97 0 - 9.8-12.9 H ARG 103 - QD1 LEU 365 far 0 97 0 - 10.0-30.5 Violated in 1 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + QD1 LEU 65 OK 96 98 98 100 3.6-5.6 2404/2.1=83, 304=60...(21) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 6.7-14.4 HE21 GLN 105 - QD1 LEU 365 far 0 100 0 - 9.0-29.4 Violated in 17 structures by 0.53 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 7 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 92 99 95 97 2.4-5.9 80/284=49, 4.6/936=48...(11) H LEU 62 + QD1 LEU 65 OK 88 90 98 100 3.2-4.7 887=71, 882/1598=62...(24) H LEU 93 + QD1 LEU 65 OK 85 100 85 100 3.9-9.9 3.6/3230=68, 421/1170=55...(16) H LEU 93 - QD1 LEU 365 far 5 100 5 - 4.4-28.6 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 7.5-10.3 H LEU 45 - QD1 LEU 65 far 0 71 0 - 8.4-11.9 HE1 HIS 51 - QD1 LEU 365 far 0 78 0 - 9.6-32.7 Violated in 1 structures by 0.01 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.5-4.2 936=88, 935/2.1=71...(17) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 7.8-13.9 HE ARG 44 - QD1 LEU 365 far 0 95 0 - 9.5-23.4 Violated in 1 structures by 0.01 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.94: H PHE 92 + QD1 LEU 65 OK 94 99 95 100 1.8-9.7 1170=89, 2.9/3230=74...(20) H PHE 92 - QD1 LEU 365 far 5 99 5 - 2.8-27.0 Violated in 1 structures by 0.28 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.85: QD PHE 92 + QD2 LEU 65 OK 85 92 93 100 2.7-9.8 2395/2.1=84, 147/2374=52...(19) QD PHE 92 - QD2 LEU 365 far 5 92 5 - 4.3-13.5 H LEU 96 - QD2 LEU 65 far 0 100 0 - 5.8-9.1 H LEU 96 - QD2 LEU 365 far 0 100 0 - 8.9-31.8 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 9.0-12.5 Violated in 12 structures by 0.69 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.6-2.6 281=100, 283/2.1=77...(17) QE PHE 92 - QD2 LEU 65 far 13 76 18 - 4.4-11.0 HD2 HIS 51 - QD2 LEU 65 far 2 97 3 - 5.3-7.9 QE PHE 92 - QD2 LEU 365 far 0 76 0 - 6.0-13.7 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.8-4.4 303=86, 2.2/2405=65...(22) HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 6.4-15.7 HE21 GLN 105 - QD2 LEU 365 far 0 100 0 - 9.4-29.3 Violated in 4 structures by 0.11 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.7-3.9 319=87, 2.2/2404=70...(28) H GLU 67 - QD2 LEU 65 far 10 83 13 - 4.8-6.6 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 6.6-22.1 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 6.7-12.4 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.6-11.3 Violated in 4 structures by 0.05 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 3 out of 7 assignments used, quality = 1.00: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 3.1-5.5 4.7/281=76, 76/272=71...(7) H GLU 90 + QD2 LEU 65 OK 84 99 88 96 4.6-8.3 402/2405=72, 403/1153=70 H ALA 63 + QD2 LEU 65 OK 80 95 85 100 4.6-7.0 906/2.1=82, 2311/2374=73...(6) H GLU 90 - QD2 LEU 365 far 2 99 3 - 6.6-27.6 H THR 56 - QD2 LEU 65 far 0 71 0 - 7.9-10.4 H THR 56 - QD2 LEU 365 far 0 71 0 - 9.7-30.3 H ALA 117 - QD2 LEU 65 far 0 85 0 - 9.9-18.5 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 6 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 99 100 100 99 3.0-6.0 4.6/937=65, 80/281=63...(11) H LEU 62 + QD2 LEU 65 OK 96 98 98 100 3.6-6.3 887/2.1=86, 888/2374=77...(19) H LEU 93 + QD2 LEU 65 OK 87 100 88 100 4.1-8.9 3.6/3229=72, 421/1171=70...(12) H LEU 93 - QD2 LEU 365 far 5 100 5 - 5.3-28.5 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 7.0-9.7 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.8-4.2 937=88, 2400/2.1=74...(17) HE ARG 44 - QD2 LEU 65 far 2 95 3 - 5.4-12.4 Violated in 1 structures by 0.01 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.94: H PHE 92 + QD2 LEU 65 OK 94 99 95 100 1.8-9.1 1171=99, 2401/2.1=95...(20) H PHE 92 - QD2 LEU 365 far 5 99 5 - 3.2-27.0 Violated in 1 structures by 0.19 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 5.8-32.2 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 6.4-17.8 HG LEU 96 - QG ARG 66 far 0 90 0 - 6.8-18.0 HB3 PRO 109 - QG ARG 66 far 0 63 0 - 6.9-24.5 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 7.2-15.9 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 8.6-30.3 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 9.6-31.0 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 5 assignments used, quality = 0.75: QG2 VAL 88 + QG ARG 66 OK 75 100 75 100 1.9-16.1 3144=98, 2425/2.1=82...(19) QG2 VAL 88 - QG ARG 366 far 5 100 5 - 4.2-08.4 ?HB3 LEU 73 - QG ARG 66 far 5 99 5 - 3.8-9.6 QG1 VAL 119 - QG ARG 66 far 2 78 3 - 5.7-17.8 QG1 VAL 119 - QG ARG 366 far 0 78 0 - 9.6-11.6 Violated in 14 structures by 1.47 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 15 assignments used, quality = 0.95: QG1 VAL 88 + QG ARG 66 OK 95 100 95 100 1.6-16.7 3147/2.1=98, 2.1/3144=93...(22) ?HB3 LEU 73 - QG ARG 66 far 12 100 13 - 3.8-9.6 QG1 VAL 88 - QG ARG 366 far 5 100 5 - 4.4-08.6 QG2 ILE 100 - QG ARG 66 far 5 100 5 - 5.3-16.9 QD2 LEU 118 - QG ARG 366 far 5 97 5 - 5.7-10.6 HB3 LEU 96 - QG ARG 66 far 2 92 3 - 6.0-16.6 QD1 LEU 118 - QG ARG 66 far 0 65 0 - 6.9-19.6 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 6.9-12.1 QD2 LEU 118 - QG ARG 66 far 0 97 0 - 6.9-17.4 QD1 LEU 118 - QG ARG 366 far 0 65 0 - 7.3-11.8 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 8.1-14.2 QD2 LEU 86 - QG ARG 366 far 0 92 0 - 8.4-07.2 QD1 ILE 100 - QG ARG 66 far 0 71 0 - 8.5-18.7 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 8.8-13.2 QG2 ILE 100 - QG ARG 366 far 0 100 0 - 9.6-12.6 Violated in 10 structures by 0.85 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + QG ARG 66 OK 100 100 100 100 1.8-5.8 8282/2412=71, 8283=67...(20) QD1 LEU 87 + QG ARG 66 OK 47 96 63 79 3.4-11.6 2431/3.4=29, ~8226=29...(9) ?HB3 LEU 73 - QG ARG 66 poor 19 96 20 - 3.8-9.6 QD1 LEU 84 - QG ARG 66 poor 17 96 53 34 3.6-14.7 2431/3.4=16, 2427/2.1=12 QD2 LEU 89 - QG ARG 66 far 7 93 8 - 5.9-16.6 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 7.0-13.7 QD1 LEU 87 - QG ARG 366 far 0 96 0 - 7.2-07.3 QD1 LEU 84 - QG ARG 366 far 0 96 0 - 7.6-05.3 QD2 LEU 45 - QG ARG 66 far 0 78 0 - 9.1-14.3 Violated in 2 structures by 0.01 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 92 - QG ARG 66 poor 10 97 23 47 2.7-18.7 3233/8283=23, 3235=13...(5) HB3 PHE 47 - QG ARG 66 far 0 99 0 - 7.1-10.3 HD2 ARG 78 - QG ARG 366 far 0 78 0 - 8.7-23.1 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 9.3-31.6 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PHE 92 - QG ARG 66 far 17 97 18 - 3.4-18.2 HA CYS 69 - QG ARG 66 far 2 73 3 - 5.6-8.0 HD2 ARG 78 - QG ARG 366 far 0 60 0 - 8.7-23.1 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 9.1-32.6 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 9.5-18.3 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 4 out of 15 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-3.4 3.4=100 HA LEU 62 + QG ARG 66 OK 55 78 90 78 1.6-6.3 211/942=26, 185/2.1=20...(13) HD3 PRO 112 + QG ARG 66 OK 48 100 63 77 2.8-22.9 8234/3144=31, 185/2.1=19...(13) HA GLU 113 + QG ARG 66 OK 41 100 68 61 1.8-26.6 3845/2412=15, 185/2.1=14...(13) HD3 PRO 112 - QG ARG 366 far 12 100 13 - 3.8-26.2 HA2 GLY 110 - QG ARG 66 far 7 90 8 - 5.2-27.2 HA GLU 113 - QG ARG 366 far 2 100 3 - 5.7-31.1 HA2 GLY 110 - QG ARG 366 far 0 90 0 - 6.2-32.2 HA VAL 104 - QG ARG 66 far 0 99 0 - 7.1-18.1 HA LYS 80 - QG ARG 66 far 0 95 0 - 8.0-16.3 HD2 PRO 97 - QG ARG 66 far 0 92 0 - 8.2-18.0 HA LYS 80 - QG ARG 366 far 0 95 0 - 8.5-28.6 HD3 PRO 58 - QG ARG 66 far 0 96 0 - 8.7-14.3 HA VAL 104 - QG ARG 366 far 0 99 0 - 9.1-31.8 HA3 GLY 94 - QG ARG 66 far 0 92 0 - 9.9-15.3 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 8 assignments used, quality = 0.98: HA ALA 63 + QG ARG 66 OK 97 100 100 97 1.8-6.3 2319/942=70, 2421/2.5=63...(8) HA GLN 64 + QG ARG 66 OK 45 76 83 72 3.8-7.7 214/4.8=30, 213/942=20...(7) HA GLU 114 - QG ARG 66 poor 19 97 20 - 5.8-27.6 HA GLU 114 - QG ARG 366 far 2 97 3 - 5.0-33.5 HA TYR 52 - QG ARG 66 far 0 100 0 - 6.8-11.7 HA GLU 85 - QG ARG 66 far 0 73 0 - 7.1-17.2 HA GLU 85 - QG ARG 366 far 0 73 0 - 8.2-32.5 HD2 PRO 58 - QG ARG 66 far 0 99 0 - 8.6-14.4 Violated in 2 structures by 0.05 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 14 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-3.3 3.3=100 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 5.7-16.1 HG2 GLN 91 - HD2 ARG 378 far 0 52 0 - 6.1-41.5 HB2 LYS 80 - HD2 ARG 378 far 0 60 0 - 6.2-42.1 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 6.9-18.7 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 7.0-11.1 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 7.2-50.0 HG LEU 96 - HD3 ARG 66 far 0 90 0 - 7.6-22.1 HB3 PRO 109 - HD2 ARG 78 far 0 37 0 - 7.8-29.3 QB ARG 66 - HD2 ARG 378 far 0 70 0 - 7.9-24.9 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 8.0-27.7 HG2 GLN 91 - HD3 ARG 366 far 0 83 0 - 9.5-44.8 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 9.6-44.3 QB ARG 66 - HD2 ARG 78 far 0 70 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 16 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 3 68 5 - 4.5-14.1 QG ARG 74 - HD3 ARG 66 far 2 99 3 - 5.1-15.2 ?HB3 LEU 73 - HD3 ARG 66 far 1 49 3 - 4.2-11.7 QG ARG 48 - HD2 ARG 378 far 1 43 3 - 3.9-28.5 HG2 LYS 80 - HD2 ARG 378 far 0 35 0 - 5.2-41.7 QB ALA 95 - HD2 ARG 378 far 0 53 0 - 5.9-23.6 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 6.7-12.2 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 6.7-13.9 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 7.3-15.4 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 7.4-21.8 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 8.6-19.9 QG ARG 66 - HD2 ARG 378 far 0 71 0 - 8.7-23.1 HG12 ILE 100 - HD3 ARG 66 far 0 90 0 - 8.7-22.9 QG ARG 48 - HD3 ARG 66 far 0 71 0 - 9.2-15.8 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 13 assignments used, quality = 0.82: HA ALA 63 + HD3 ARG 66 OK 82 100 88 93 1.8-7.5 2422/1.8=63...(7) HA GLN 64 - HD3 ARG 66 poor 16 87 30 60 4.6-8.4 2418/2.5=22, 214/2434=21...(6) HA GLU 114 - HD3 ARG 66 far 7 92 8 - 6.0-31.0 HA ARG 74 - HD2 ARG 78 far 3 34 8 - 5.6-14.4 HA GLU 114 - HD3 ARG 366 far 2 92 3 - 5.7-51.5 HA TYR 52 - HD3 ARG 66 far 0 100 0 - 6.5-13.1 HA GLU 85 - HD2 ARG 378 far 0 35 0 - 6.6-43.2 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 7.0-15.4 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 7.0-17.8 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 7.1-17.1 HA GLU 85 - HD3 ARG 366 far 0 60 0 - 8.6-46.6 HA GLU 114 - HD2 ARG 78 far 0 60 0 - 8.7-30.4 HD2 PRO 58 - HD3 ARG 66 far 0 97 0 - 9.8-15.3 Violated in 4 structures by 0.28 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 2 out of 13 assignments used, quality = 0.78: HA ALA 63 + HD2 ARG 66 OK 72 100 78 93 1.6-7.3 2421/1.8=66, 2418/2.5=45...(7) HA GLN 64 + HD2 ARG 66 OK 20 87 40 59 4.3-8.9 214/949=27, 2418/2.5=21...(6) HA TYR 52 - HD2 ARG 66 far 2 100 3 - 5.6-14.0 HA ARG 74 - HD2 ARG 78 far 2 32 8 - 5.6-14.4 HA GLU 114 - HD2 ARG 66 far 2 92 3 - 6.3-31.9 HA GLU 85 - HD2 ARG 378 far 0 34 0 - 6.6-43.2 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 6.8-15.5 HA GLU 114 - HD2 ARG 366 far 0 92 0 - 6.9-52.2 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 7.0-17.6 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 7.0-17.8 HA GLU 85 - HD2 ARG 366 far 0 60 0 - 8.5-47.2 HD2 PRO 58 - HD2 ARG 66 far 0 97 0 - 8.5-14.5 HA GLU 114 - HD2 ARG 78 far 0 57 0 - 8.7-30.4 Violated in 4 structures by 0.34 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 14 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-3.1 3.3=100 HG2 GLN 91 - HD2 ARG 378 far 0 50 0 - 6.1-41.5 HB2 LYS 80 - HD2 ARG 378 far 0 57 0 - 6.2-42.1 HB3 PRO 109 - HD2 ARG 366 far 0 63 0 - 6.4-50.7 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 6.9-15.4 HG LEU 96 - HD2 ARG 66 far 0 90 0 - 7.0-22.8 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 7.0-11.1 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 7.2-28.4 HB3 PRO 109 - HD2 ARG 78 far 0 36 0 - 7.8-29.3 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 7.9-44.9 QB ARG 66 - HD2 ARG 378 far 0 68 0 - 7.9-24.9 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 8.5-18.7 HG2 GLN 91 - HD2 ARG 366 far 0 83 0 - 9.3-45.4 QB ARG 66 - HD2 ARG 78 far 0 68 0 - 9.8-19.7 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 16 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 3 66 5 - 4.5-14.1 QG ARG 74 - HD2 ARG 66 far 2 99 3 - 4.7-15.3 QG ARG 48 - HD2 ARG 378 far 1 41 3 - 3.9-28.5 HG2 LYS 80 - HD2 ARG 378 far 0 34 0 - 5.2-41.7 QB ALA 95 - HD2 ARG 378 far 0 51 0 - 5.9-23.6 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 6.7-12.2 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 6.9-14.5 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 7.4-21.8 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.7-15.6 QG ARG 66 - HD2 ARG 378 far 0 68 0 - 8.7-23.1 HG12 ILE 100 - HD2 ARG 66 far 0 90 0 - 9.2-23.3 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 9.8-16.0 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 9.9-44.6 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 5 assignments used, quality = 0.90: QG2 VAL 88 + QB ARG 66 OK 90 100 90 100 1.9-15.2 2.1/3147=82, 3144/2.1=75...(22) QG2 VAL 88 - QB ARG 366 far 5 100 5 - 3.3-08.3 ?HB3 LEU 73 - QB ARG 66 far 2 99 3 - 5.2-8.1 QG1 VAL 119 - QB ARG 66 far 0 78 0 - 6.7-16.4 QG1 VAL 119 - QB ARG 366 far 0 78 0 - 9.0-11.3 Violated in 14 structures by 1.09 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 15 assignments used, quality = 0.95: QG1 VAL 88 + QB ARG 66 OK 95 100 95 100 2.2-15.4 3147=100, 2.1/2425=72...(28) QG1 VAL 88 - QB ARG 366 far 5 100 5 - 2.8-08.2 ?HB3 LEU 73 - QB ARG 66 far 5 100 5 - 5.2-8.1 QD2 LEU 118 - QB ARG 366 far 0 97 0 - 5.9-10.3 QG2 ILE 100 - QB ARG 66 far 0 100 0 - 6.5-15.7 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 6.9-12.9 QD1 LEU 118 - QB ARG 366 far 0 65 0 - 7.1-11.3 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 7.3-16.2 QD2 LEU 86 - QB ARG 366 far 0 92 0 - 7.5-06.5 QD1 LEU 118 - QB ARG 66 far 0 65 0 - 7.5-18.3 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.8-13.7 HB3 LEU 96 - QB ARG 66 far 0 92 0 - 7.8-17.4 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 7.9-10.9 QG2 VAL 77 - QB ARG 366 far 0 85 0 - 9.0-07.8 QD1 ILE 100 - QB ARG 66 far 0 71 0 - 9.7-17.1 Violated in 10 structures by 0.69 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 2.0-5.6 8282/3147=73...(21) QD1 LEU 87 + QB ARG 66 OK 44 96 58 80 1.9-10.5 2431/2.5=27...(10) QD1 LEU 84 + QB ARG 66 OK 21 96 63 36 1.9-14.0 2431/2.5=14, 1123/2448=9...(5) ?HB3 LEU 73 - QB ARG 66 poor 19 96 20 - 5.2-8.1 QD2 LEU 89 - QB ARG 66 far 5 93 5 - 5.8-15.3 QD1 LEU 84 - QB ARG 366 far 2 96 3 - 5.8-05.2 QD2 LEU 89 - QB ARG 366 far 2 93 3 - 5.5-13.1 QD1 LEU 87 - QB ARG 366 far 0 96 0 - 6.4-06.8 Violated in 1 structures by 0.01 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.3 3.3=100 HB3 PHE 92 - QB ARG 66 poor 19 97 20 - 4.2-17.2 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 6.9-10.3 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 7.4-31.1 HD2 ARG 78 - QB ARG 366 far 0 78 0 - 7.9-24.9 HD2 ARG 78 - QB ARG 66 far 0 78 0 - 9.8-19.7 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 9 assignments used, quality = 0.87: QG2 VAL 88 + HA ARG 66 OK 87 100 88 100 1.7-15.6 2425/2.5=52, 8234=47...(26) QG2 VAL 88 - HA ARG 366 far 5 100 5 - 2.5-21.6 ?HB3 LEU 73 - HA ARG 66 far 5 99 5 - 4.7-8.0 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 5.8-19.4 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.1-8.1 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 6.2-23.7 QG1 VAL 119 - HA ARG 66 far 0 78 0 - 8.6-17.6 QG1 VAL 119 - HA ARG 366 far 0 78 0 - 9.8-25.0 Violated in 14 structures by 1.13 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 26 assignments used, quality = 0.95: QG1 VAL 88 + HA ARG 66 OK 95 100 95 100 1.6-16.0 2.1/2429=86, 3147/2.5=83...(35) ?HB3 LEU 73 - HA ARG 66 poor 20 100 20 - 4.7-8.0 QG1 VAL 88 - HA GLU 113 poor 16 58 35 81 4.9-20.5 2270/8304=19...(14) QG1 VAL 88 - HA ARG 366 far 5 100 5 - 2.5-21.7 QG1 VAL 88 - HA GLU 413 far 1 58 3 - 5.4-23.6 QG1 VAL 77 - HA GLU 113 far 0 58 0 - 6.4-26.5 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 6.5-14.8 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 6.6-25.7 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.7-8.9 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.0-8.1 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 7.2-19.8 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 7.3-10.6 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 7.6-14.3 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 8.1-15.0 QD2 LEU 118 - HA ARG 366 far 0 97 0 - 8.3-22.8 QG2 VAL 77 - HA GLU 113 far 0 43 0 - 8.4-24.1 QG2 ILE 100 - HA ARG 66 far 0 100 0 - 8.5-16.8 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 8.8-26.8 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 9.0-15.0 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 9.1-19.6 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 9.1-16.3 QD1 LEU 118 - HA ARG 366 far 0 65 0 - 9.1-23.1 QD2 LEU 118 - HA ARG 66 far 0 97 0 - 9.3-17.0 QD1 LEU 118 - HA ARG 66 far 0 65 0 - 9.3-19.2 HB3 LEU 96 - HA ARG 66 far 0 92 0 - 9.3-18.9 Violated in 6 structures by 0.64 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 3 out of 18 assignments used, quality = 0.92: QD1 LEU 65 + HA ARG 66 OK 75 100 75 100 2.8-5.8 946/3.0=43, 8282/2430=42...(33) QD1 LEU 87 + HA ARG 66 OK 57 96 68 88 1.8-10.4 2.1/8226=36, 8273=23...(21) QD1 LEU 84 + HA ARG 66 OK 30 96 53 60 2.7-14.2 2997/8279=18...(11) ?HB3 LEU 73 - HA ARG 66 poor 19 96 20 - 4.7-8.0 QD1 LEU 65 - HA GLU 113 poor 19 58 33 - 4.0-20.3 QD1 LEU 65 - HA GLU 413 far 3 58 5 - 5.3-23.1 QD1 LEU 87 - HA ARG 366 far 2 96 3 - 5.4-20.1 QD2 LEU 89 - HA GLU 413 far 1 49 3 - 5.1-29.0 QD2 LEU 89 - HA GLU 113 far 1 49 3 - 5.2-18.1 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 6.0-15.5 QD1 LEU 84 - HA ARG 366 far 0 96 0 - 6.3-18.1 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 6.6-15.9 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 6.8-27.2 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 7.0-19.6 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 8.2-21.9 QD2 LEU 45 - HA ARG 66 far 0 78 0 - 9.2-14.4 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 9.7-20.3 Violated in 3 structures by 0.06 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 1.6-4.3 4.8=100 QE PHE 47 + QG ARG 66 OK 70 87 83 97 4.1-7.0 316/3144=66, 209/942=32...(12) HZ2 TRP 72 - QG ARG 66 far 2 78 3 - 6.4-13.9 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 7.7-14.2 H ILE 100 - QG ARG 66 far 0 71 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD3 ARG 66 far 0 89 0 - 7.4-12.1 Violated in 20 structures by 4.48 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 1.8-5.5 952/3.3=93, 949/1.8=93...(16) QE PHE 47 - HD3 ARG 66 poor 16 63 33 80 3.2-8.9 2432/2.5=32, 209/2439=29...(8) HH2 TRP 72 - HD2 ARG 78 far 4 71 5 - 5.1-18.9 QE PHE 47 - HD2 ARG 378 far 0 37 0 - 7.3-24.3 HH2 TRP 72 - HD3 ARG 66 far 0 100 0 - 8.3-16.9 Violated in 0 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD2 ARG 66 far 2 89 3 - 6.1-12.3 Violated in 20 structures by 4.47 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 2 out of 7 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 1.4-5.4 952/3.3=95, 949=89...(20) QE PHE 47 + HD2 ARG 66 OK 22 76 35 83 3.8-9.0 2432/2.5=33, 209/2441=28...(10) HH2 TRP 72 - HD2 ARG 78 far 3 66 5 - 5.1-18.9 HZ2 TRP 72 - HD2 ARG 78 far 2 37 5 - 5.7-18.8 QE PHE 47 - HD2 ARG 378 far 0 44 0 - 7.3-24.3 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 8.0-16.1 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 9.0-16.4 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 2.1-3.6 952=98, 210/941=67...(19) QE PHE 47 + QB ARG 66 OK 34 76 50 90 3.5-6.2 316/2425=35, 209/941=26...(13) HH2 TRP 72 - QB ARG 66 far 0 99 0 - 7.5-12.7 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 8.4-12.2 HH2 TRP 72 - QB ARG 366 far 0 99 0 - 9.4-27.3 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 10 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.6 3.5=100 QE PHE 47 + HA ARG 66 OK 74 76 100 98 1.9-5.3 316/2429=47, 2.2/103=38...(22) H GLU 67 - HA GLU 113 poor 13 57 23 - 4.2-28.6 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 6.4-12.3 QE PHE 47 - HA GLU 113 far 0 37 0 - 7.3-19.9 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 7.4-12.0 H GLU 67 - HA GLU 413 far 0 57 0 - 7.8-46.8 HH2 TRP 72 - HA ARG 366 far 0 99 0 - 8.4-43.1 QE PHE 47 - HA GLU 413 far 0 37 0 - 8.8-30.4 HZ2 TRP 72 - HA ARG 366 far 0 65 0 - 9.4-42.3 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 5 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.2-5.0 942/2.5=90, 941/3.3=89...(15) H GLU 81 - HD2 ARG 78 far 3 39 8 - 4.3-9.5 H GLU 81 - HD3 ARG 366 far 0 65 0 - 6.9-44.9 H GLU 81 - HD3 ARG 66 far 0 65 0 - 7.5-19.0 H GLU 81 - HD2 ARG 378 far 0 39 0 - 8.7-42.9 Violated in 4 structures by 0.03 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 3 assignments used, quality = 0.00: H VAL 88 - HD3 ARG 66 far 9 57 15 - 4.0-16.9 H VAL 88 - HD3 ARG 366 far 0 57 0 - 6.5-43.8 H VAL 88 - HD2 ARG 78 far 0 34 0 - 9.3-19.1 Violated in 20 structures by 3.65 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 2.8-4.9 942/2.5=92, 941/3.3=90...(16) H GLU 81 - HD2 ARG 366 far 4 78 5 - 5.3-45.5 H GLU 81 - HD2 ARG 78 far 3 46 8 - 4.3-9.5 H GLU 81 - HD2 ARG 66 far 0 78 0 - 7.8-18.8 H GLU 81 - HD2 ARG 378 far 0 46 0 - 8.7-42.9 Violated in 1 structures by 0.01 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.5-4.0 942=96, 941/2.1=95...(20) H GLU 81 - QG ARG 366 far 0 78 0 - 6.7-31.0 H GLU 81 - QG ARG 66 far 0 78 0 - 7.5-15.9 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.8 3.0=100 H ARG 66 - HA GLU 113 poor 11 53 20 - 4.5-27.5 H ARG 66 - HA GLU 413 far 0 53 0 - 6.1-46.2 H GLU 81 - HA ARG 366 far 0 78 0 - 7.2-46.6 H GLU 81 - HA ARG 66 far 0 78 0 - 8.3-15.4 H GLU 81 - HA GLU 113 far 0 38 0 - 9.4-24.5 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 11 assignments used, quality = 0.92: H LEU 68 + HA ARG 66 OK 85 99 100 86 3.5-4.6 217/3.5=61, 975=22...(13) H ALA 116 + HA GLU 113 OK 47 48 100 98 3.3-4.5 3.0/1623=49, 544/3.0=45...(16) H LEU 89 - HA ARG 66 far 2 95 3 - 5.4-17.0 H LEU 89 - HA ARG 366 far 0 95 0 - 6.2-48.1 H LEU 68 - HA GLU 113 far 0 55 0 - 6.9-27.1 H ALA 116 - HA ARG 66 far 0 92 0 - 7.6-23.6 H LEU 89 - HA GLU 413 far 0 50 0 - 7.8-50.3 H ALA 116 - HA GLU 413 far 0 48 0 - 8.2-51.0 H LEU 89 - HA GLU 113 far 0 50 0 - 8.2-21.3 H ALA 116 - HA ARG 366 far 0 92 0 - 8.3-46.5 H LEU 68 - HA GLU 413 far 0 55 0 - 9.9-46.0 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.0-2.9 3.4=100 H GLU 81 - QB ARG 366 far 2 78 3 - 4.8-30.5 H GLU 81 - QB ARG 66 far 0 78 0 - 6.4-15.1 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.32: H VAL 88 + QB ARG 66 OK 32 57 58 96 4.4-15.8 3167/3147=80...(7) H VAL 88 - QB ARG 366 far 0 57 0 - 6.6-29.7 Violated in 18 structures by 1.96 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.7-8.0 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.7-7.7 HB2 PRO 112 - HG3 GLU 67 far 0 73 0 - 8.1-27.7 HB2 PRO 112 - HG3 GLU 367 far 0 73 0 - 9.5-45.0 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.8-4.5 2457/1.8=65, 281/268=61...(10) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.6-9.6 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 6.9-18.0 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.86: HG2 GLN 71 + HG3 GLU 67 OK 86 99 88 99 4.2-7.0 2455/1.8=85, 3.5/270=69...(4) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.8-9.4 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.2-11.5 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.4-16.1 Violated in 15 structures by 0.73 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.81: HA GLN 64 + HG3 GLU 67 OK 81 100 93 87 3.4-6.3 2454/1.8=58, 2466/2.5=38...(7) HA ALA 63 - HG3 GLU 67 far 15 87 18 - 4.4-8.5 HD2 PRO 112 - HG3 GLU 67 far 0 93 0 - 7.0-29.0 HD2 PRO 112 - HG3 GLU 367 far 0 93 0 - 7.6-47.5 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.1-16.8 Violated in 18 structures by 0.66 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.97: HA GLN 64 + HG2 GLU 67 OK 96 100 100 96 1.9-4.6 2453/1.8=76, 3.6/2478=43...(8) HA ALA 63 + HG2 GLU 67 OK 34 76 58 79 3.8-7.0 214/950=29, 2.1/2456=26...(9) HD2 PRO 112 - HG2 GLU 367 far 0 98 0 - 6.5-46.4 HD2 PRO 112 - HG2 GLU 67 far 0 98 0 - 7.0-28.1 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.7-12.0 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 9.5-17.1 Violated in 2 structures by 0.03 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.36: HG2 GLN 71 + HG2 GLU 67 OK 36 99 38 96 5.1-8.0 2452/1.8=70, 3.5/2473=58...(5) HG2 GLN 64 - HG2 GLU 67 far 2 93 3 - 5.3-7.8 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 7.9-11.7 Violated in 20 structures by 2.02 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.81: QG ARG 66 + HG2 GLU 67 OK 66 89 85 88 2.8-7.0 4.8/950=54, 2459/1.8=47...(6) QB ALA 63 + HG2 GLU 67 OK 43 71 70 86 4.3-6.8 4.8/2454=35, 934/2478=29...(9) QG ARG 74 - HG2 GLU 67 far 0 96 0 - 9.4-17.2 Violated in 11 structures by 0.12 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.7-4.5 2451/1.8=78, 2.1/2458=68...(10) HG LEU 65 + HG2 GLU 67 OK 26 100 40 65 5.8-8.4 935/2478=51, 956/950=26 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 6.8-17.5 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 99 1.7-5.4 2.1/2457=68, ~2451=65...(7) Violated in 1 structures by 0.03 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 2 out of 4 assignments used, quality = 0.74: QG ARG 66 + HG3 GLU 67 OK 62 89 78 91 3.4-7.5 4.8/2468=58, 2456/1.8=53...(5) QB ALA 63 + HG3 GLU 67 OK 30 71 48 89 5.1-8.2 4.8/2453=54, 2456/1.8=35...(8) QG ARG 74 - HG3 GLU 67 far 0 96 0 - 8.6-17.1 Violated in 17 structures by 0.36 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 11 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 68 76 100 90 2.2-3.0 3.0=64, 1765/2465=19...(15) HG2 GLU 67 - HB3 GLN 64 far 5 68 8 - 3.3-6.0 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.6-10.3 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 6.7-59.5 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 7.1-9.0 HG2 GLU 114 - QB GLU 67 far 0 92 0 - 7.7-27.1 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.8-12.3 HG2 GLU 114 - QB GLU 367 far 0 92 0 - 9.4-36.1 HB2 PRO 58 - QB GLU 67 far 0 87 0 - 9.5-13.9 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 10.0-29.8 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 13 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.5 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 0 71 0 - 4.3-6.8 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.7-7.7 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.3-9.1 HG3 GLU 114 - QB GLU 67 far 0 96 0 - 6.5-28.1 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 7.1-9.4 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.2-11.0 HB2 PRO 38 - QB GLU 67 far 0 98 0 - 8.4-22.2 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 8.4-46.8 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 9.5-27.0 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 9.5-30.5 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 9.7-36.7 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 9 assignments used, quality = 0.93: QG ARG 66 + QB GLU 67 OK 74 89 93 90 2.6-5.6 4.8/951=37, ~952=28...(12) QB ALA 63 + QB GLU 67 OK 45 71 90 70 3.2-6.1 2456/2.5=17, 953/951=16...(10) QB ALA 63 + HB2 GLU 60 OK 37 66 60 94 4.1-5.4 2234/1.8=73, 2225/3.0=51...(7) QB ALA 63 + HB3 GLN 64 OK 26 41 70 90 4.3-5.3 2326/3.0=45, 911/4.0=42...(8) QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.4-8.9 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.3-15.5 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.2-11.7 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 9.8-19.4 Violated in 2 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 2 out of 13 assignments used, quality = 0.95: QD2 LEU 68 + QB GLU 67 OK 93 99 95 98 2.1-5.6 2534/4.0=49, 2451/2.5=47...(13) HG LEU 65 + HB3 GLN 64 OK 28 68 55 74 3.0-7.3 935/4.3=50, 283/276=28...(4) QD2 LEU 68 - HB3 GLN 64 poor 15 66 48 49 2.1-6.5 2.1/2464=25, ~2499=20, ~2497=15 HG LEU 65 - QB GLU 67 far 2 100 3 - 5.2-8.5 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 5.8-15.2 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.3-12.2 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 7.6-22.8 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 8.4-14.0 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 8.8-18.0 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 9.2-33.0 QG2 VAL 119 - QB GLU 67 far 0 99 0 - 9.5-20.8 QD2 LEU 87 - QB GLU 367 far 0 71 0 - 9.7-04.6 Violated in 7 structures by 0.19 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 68 + QB GLU 67 OK 98 100 100 99 3.1-5.6 971/4.0=57, 2.1/2463=54...(12) QD1 LEU 68 + HB3 GLN 64 OK 60 67 100 89 2.7-4.9 2513/4.0=38, 2499/3.0=35...(7) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.88: QG2 THR 56 + HB2 GLU 60 OK 88 90 98 100 1.8-5.0 2233/1.8=75, 2229/3.0=58...(21) HB3 LEU 62 - QB GLU 67 far 9 87 10 - 4.4-8.7 QG2 THR 56 - HB3 GLN 64 far 3 60 5 - 5.2-7.4 QG2 THR 56 - HB2 GLU 360 far 2 90 3 - 4.9-32.5 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.1-8.9 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 7.4-19.6 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 8.0-9.2 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.1-10.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.2-17.9 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.8-27.1 Violated in 11 structures by 0.32 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 3 out of 16 assignments used, quality = 0.93: HA GLN 64 + QB GLU 67 OK 70 100 93 75 2.3-4.9 2453/2.5=33, 2454/2.5=26...(7) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.9 3.0=100 HA ALA 63 + QB GLU 67 OK 30 76 70 56 1.8-6.0 214/951=19, 2.1/2462=13...(10) HD2 PRO 112 - QB GLU 67 far 2 98 3 - 4.5-24.7 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.0-8.5 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 6.1-9.1 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.2-6.5 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 7.0-31.8 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 7.0-9.5 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.1-8.5 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.5-9.3 HA ARG 74 - QB GLU 67 far 0 99 0 - 7.7-15.1 HD2 PRO 112 - HB3 GLN 64 far 0 64 0 - 8.8-27.7 HA PHE 50 - QB GLU 67 far 0 89 0 - 9.3-11.7 HA TYR 52 - QB GLU 67 far 0 76 0 - 9.6-12.5 HD2 PRO 112 - HB3 GLN 364 far 0 64 0 - 9.8-43.6 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.7-4.6 268=100, 1.7/270=96...(8) Violated in 2 structures by 0.03 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.2-4.4 951/2.5=89, 950/1.8=86...(12) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 5.8-9.4 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 9.3-16.1 Violated in 5 structures by 0.02 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: HE21 GLN 71 + HG3 GLU 67 OK 97 100 98 100 2.3-5.1 270=100, 1.7/268=84...(8) H ALA 43 - HG3 GLU 67 far 0 100 0 - 8.8-15.4 Violated in 3 structures by 0.10 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.75: HE22 GLN 71 + HG2 GLU 67 OK 75 100 75 100 4.3-6.2 268/1.8=88, 1.7/2473=87...(8) Violated in 18 structures by 1.07 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.2-3.8 950=99, 951/2.5=87...(12) QE PHE 47 - HG2 GLU 67 far 7 65 10 - 4.9-8.4 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 8.9-15.8 Violated in 1 structures by 0.01 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.65: HE21 GLN 71 + HG2 GLU 67 OK 65 100 65 100 3.5-6.6 270/1.8=82, 1.7/2471=66...(8) Violated in 17 structures by 1.03 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.7-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 5.7-8.1 H GLU 67 - HA GLU 60 far 0 88 0 - 8.1-10.2 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 9.6-15.6 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 1.9-5.1 973/2.5=98, 3.6/191=85...(6) Violated in 1 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 1.8-4.7 973/2.5=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 2 assignments used, quality = 0.68: H LEU 65 + HG2 GLU 67 OK 68 90 100 76 4.3-5.6 3.6/2454=56, 932/2.5=18...(5) HE ARG 44 - HG2 GLU 67 far 0 96 0 - 8.7-16.6 Violated in 3 structures by 0.14 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.5 951=100, 950/2.5=47...(14) H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.8-6.7 QE PHE 47 - QB GLU 67 far 0 92 0 - 5.8-7.9 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.1-8.4 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 9.2-15.2 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.8-12.3 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 3 assignments used, quality = 0.79: H GLN 71 + HA GLU 67 OK 79 89 90 99 3.9-6.0 220=76, 2253/2.5=69...(7) H ARG 74 - HA GLU 67 far 0 71 0 - 7.2-13.2 H TYR 52 - HA GLU 60 far 0 49 0 - 10.0-12.5 Violated in 13 structures by 0.50 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H GLN 71 - QB GLU 67 poor 18 78 30 75 5.4-7.0 2481/2.5=65, 6.9/279=10...(4) H ARG 74 - QB GLU 67 far 0 83 0 - 8.5-13.5 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.5-12.6 Violated in 20 structures by 1.66 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 2 out of 8 assignments used, quality = 0.69: HB2 PHE 47 + QD2 LEU 68 OK 52 68 78 98 2.5-6.4 1.8/2508=43, 3.0/2487=39...(15) QD ARG 46 + QD2 LEU 68 OK 35 99 45 78 2.4-7.8 2.9/2505=63...(5) HB2 PHE 50 - QD2 LEU 68 far 7 96 8 - 4.2-7.2 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.0-10.4 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.5-11.8 HA LEU 73 - QD2 LEU 368 far 0 96 0 - 9.6-18.4 HD2 ARG 108 - QD2 LEU 68 far 0 73 0 - 9.8-21.1 HD2 ARG 108 - QD2 LEU 368 far 0 73 0 - 9.9-23.4 Violated in 13 structures by 0.47 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.7-5.0 3.0/2486=61, 2.7/306=51...(14) HB2 PHE 50 + QD1 LEU 68 OK 96 100 98 99 3.0-5.2 2.6/279=79, 2013=63...(8) QD ARG 46 - QD1 LEU 68 poor 19 98 30 63 2.8-7.9 ~2505=42, 2483/2.1=26...(5) HD2 ARG 108 - QD1 LEU 68 far 0 99 0 - 8.5-19.7 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.0-12.0 HA LEU 73 - QD1 LEU 368 far 0 63 0 - 10.0-16.6 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.95: HA LEU 65 + QD1 LEU 68 OK 95 97 100 98 1.6-3.5 2378=94, 102/306=32...(7) QD PRO 38 - QD1 LEU 68 far 0 100 0 - 7.1-16.5 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.5-14.0 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.6-11.5 HA LEU 89 - QD1 LEU 368 far 0 99 0 - 9.7-25.8 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 2 assignments used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.7-4.0 1975=86, 2487/2.1=53...(10) HA3 GLY 57 - QD1 LEU 68 far 0 100 0 - 7.9-13.4 Violated in 1 structures by 0.01 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 1.9-5.1 1975/2.1=79, 3.0/2508=58...(11) HA3 GLY 57 - QD2 LEU 68 far 0 97 0 - 9.2-15.7 Violated in 7 structures by 0.18 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.89: HG2 GLN 71 + HA LEU 68 OK 89 99 100 90 1.8-4.2 271/2516=61, 2507/196=60...(4) HA ARG 44 - HA LEU 68 far 8 85 10 - 5.2-8.5 QB PRO 40 - HA LEU 68 far 0 78 0 - 6.8-13.6 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.9-11.2 QB PRO 40 - HA LEU 368 far 0 78 0 - 9.5-23.8 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.1-3.2 3.2=100 HG LEU 65 - HB3 LEU 68 far 2 99 3 - 5.1-8.6 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.1 3.2=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 4 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 MET 83 - HB3 LEU 368 far 0 78 0 - 9.2-38.8 HG3 GLU 41 - HB3 LEU 68 far 0 76 0 - 9.7-16.7 QG GLU 53 - HB3 LEU 68 far 0 85 0 - 9.8-13.8 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 - 5.8-15.7 HB2 GLU 113 - HB3 LEU 68 far 0 76 0 - 9.1-25.1 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.2-10.5 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.7-10.0 QG ARG 108 - HB2 LEU 68 far 0 97 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.8-8.1 QB ALA 63 - HA LEU 68 far 0 65 0 - 6.9-10.1 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 7.5-11.3 QG ARG 108 - HA LEU 368 far 0 99 0 - 8.7-31.6 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 2 out of 5 assignments used, quality = 0.92: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 1.8-6.0 3.0/2486=86, 2508/2.1=82...(14) HB2 CYS 49 + QD1 LEU 68 OK 29 60 80 60 4.3-7.8 4.5/2509=57, 675/2512=5 HB3 PHE 92 - QD1 LEU 68 far 5 100 5 - 6.3-15.5 HD3 ARG 66 - QD1 LEU 68 lone 2 93 23 9 4.6-8.8 2803/2464=8 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 7.3-22.8 Violated in 1 structures by 0.02 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 3 out of 4 assignments used, quality = 0.90: HG2 GLN 64 + QD1 LEU 68 OK 72 99 80 91 3.8-6.4 1.8/2499=51, 907/2513=50...(5) HG2 GLN 71 + QD1 LEU 68 OK 48 95 55 93 4.8-7.0 2507/2.1=69, 2488/195=61 HA ARG 44 + QD1 LEU 68 OK 32 93 55 62 4.6-8.9 1846/2512=39...(6) QB PRO 40 - QD1 LEU 68 far 0 89 0 - 7.9-13.1 Violated in 12 structures by 0.18 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 2 out of 6 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.3-4.2 2009=100, 2.6/279=96...(6) HB2 CYS 69 + QD1 LEU 68 OK 69 95 85 85 3.7-7.4 4.0/2515=65, 2547/306=41...(4) HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 6.5-11.5 HB3 ASP 37 - QD1 LEU 68 far 0 71 0 - 7.4-20.2 HG2 MET 83 - QD1 LEU 368 far 0 85 0 - 8.3-16.9 HG2 MET 83 - QD1 LEU 68 far 0 85 0 - 8.7-14.0 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 3 assignments used, quality = 0.80: HG3 GLN 64 + QD1 LEU 68 OK 69 90 88 87 4.2-6.5 3.4/929=48, 5.1/2513=39...(5) HB3 CYS 69 + QD1 LEU 68 OK 37 97 45 85 4.4-7.1 4.0/2515=64, 2542/306=37 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 7.0-10.2 Violated in 16 structures by 0.34 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 1.9-3.1 3.2=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 6.6-9.2 HG3 MET 83 - QD1 LEU 368 far 0 78 0 - 9.1-16.8 HG3 MET 83 - QD1 LEU 68 far 0 78 0 - 9.4-15.2 QG GLU 53 - QD1 LEU 368 far 0 85 0 - 10.0-12.7 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 6 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 68 far 0 76 0 - 6.6-21.9 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 6.8-14.9 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 8.6-21.1 QB GLU 54 - QD1 LEU 368 far 0 78 0 - 9.2-16.6 HG3 GLN 101 - QD1 LEU 68 far 0 95 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.1 3.2=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.7-6.8 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.7-10.3 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.6-9.7 QG ARG 108 - QD1 LEU 68 far 0 99 0 - 9.3-17.5 HB3 LYS 80 - QD1 LEU 368 far 0 73 0 - 9.4-21.7 QG ARG 108 - QD1 LEU 368 far 0 99 0 - 9.9-07.2 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.2 3.2=100 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.2-10.0 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 6.8-10.5 QG ARG 108 - QD2 LEU 368 far 0 97 0 - 8.7-08.9 HB3 LYS 80 - QD2 LEU 368 far 0 85 0 - 9.4-20.0 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 8 assignments used, quality = 0.45: QB ALA 43 + QD2 LEU 68 OK 45 87 55 94 3.2-8.6 1633=56, 2.1/1582=44...(11) QG ARG 66 - QD2 LEU 68 far 5 100 5 - 4.4-7.6 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.4-12.0 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.9-9.7 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 7.7-11.1 QG ARG 74 - QD2 LEU 368 far 0 100 0 - 8.1-09.3 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 8.2-14.5 Violated in 17 structures by 1.61 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 6 assignments used, quality = 0.35: QB ARG 46 + QD2 LEU 68 OK 35 71 70 71 1.7-5.8 1627/2504=27, 3.5/668=23...(8) HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 4.7-7.5 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.1-7.3 HB3 GLU 81 - QD2 LEU 368 far 0 97 0 - 7.5-22.3 HB2 ARG 74 - QD2 LEU 368 far 0 63 0 - 8.2-21.6 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.1-15.0 Violated in 17 structures by 1.21 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.2=100 HB3 GLN 64 - QD2 LEU 68 poor 17 68 25 - 2.1-6.5 QB GLN 71 - QD2 LEU 68 far 9 68 13 - 3.6-6.9 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 8.1-11.1 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 8.5-12.0 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.0-15.1 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 9.5-09.0 HG3 MET 83 - QD2 LEU 368 far 0 89 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.84: HG2 GLN 71 + QD2 LEU 68 OK 84 100 88 96 3.2-6.0 2488/196=53, 3.5/281=51...(7) HA ARG 44 - QD2 LEU 68 poor 12 60 20 - 4.7-8.2 HG2 GLN 64 - QD2 LEU 68 far 12 78 15 - 3.8-8.5 Violated in 14 structures by 0.51 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 1.9-5.0 3.0/2487=66, 2.7/2530=65...(17) HB2 CYS 49 - QD2 LEU 68 poor 17 85 20 - 4.2-9.6 HD3 ARG 66 - QD2 LEU 68 far 4 73 5 - 5.2-9.9 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.2-9.9 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 8.0-17.7 HB3 PHE 92 - QD2 LEU 368 far 0 97 0 - 9.5-20.7 Violated in 4 structures by 0.06 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.79: H PHE 50 + QD1 LEU 68 OK 79 83 98 98 4.3-5.7 778=69, 4.5/279=60...(6) QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.2-13.5 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 8.1-10.4 Violated in 19 structures by 0.60 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 50 + QD1 LEU 68 OK 95 100 95 100 2.2-5.2 279=100, 2.2/269=61...(7) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 7.5-10.0 Violated in 15 structures by 0.48 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.79: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.7-3.9 306=51, 3.7/2486=50...(17) QE PHE 50 + QD1 LEU 68 OK 39 83 48 99 3.3-6.5 2.2/279=84, 269=79...(6) HE21 GLN 105 - QD1 LEU 68 far 0 93 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.92: H PHE 47 + QD1 LEU 68 OK 92 99 95 99 3.2-6.3 3.0/2486=80, 131/306=47...(7) HE21 GLN 64 - QD1 LEU 68 far 17 99 18 - 4.3-8.2 Violated in 5 structures by 0.16 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.90: H GLN 64 + QD1 LEU 68 OK 90 97 100 92 4.5-5.8 80/279=50, 388/929=45...(6) H LEU 45 - QD1 LEU 68 far 7 99 8 - 6.1-9.9 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.1-8.3 H LEU 93 - QD1 LEU 68 far 0 92 0 - 7.6-12.9 Violated in 6 structures by 0.07 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.9-3.9 971=93, 2534/2.1=81...(13) H LEU 89 - QD1 LEU 68 far 0 85 0 - 7.6-14.4 H LEU 89 - QD1 LEU 368 far 0 85 0 - 9.3-23.6 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 2.8-4.8 2535/2.1=71, 959/971=59...(10) H GLY 39 - QD1 LEU 68 far 0 85 0 - 7.8-17.6 H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.1-11.5 Violated in 14 structures by 0.23 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.85: H GLN 71 + HA LEU 68 OK 85 100 100 85 3.7-4.9 271/2488=57, 220/4.9=43...(4) Violated in 11 structures by 0.12 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 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.4-3.6 3.6=100 H GLY 39 - HA LEU 68 far 0 99 0 - 7.3-19.4 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.6-3.9 301=99, 2523/1.8=82...(14) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 5 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 2.4-5.9 2.2/301=97, 2524/1.8=80...(11) H GLU 67 + HB2 LEU 68 OK 53 60 100 89 4.1-6.3 217/3.8=49, 2531/3.2=36...(6) H TRP 72 - HB2 LEU 68 far 7 95 8 - 6.0-8.4 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 7.1-13.5 HZ2 TRP 72 - HB2 LEU 368 far 0 99 0 - 7.3-42.0 Violated in 3 structures by 0.02 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.7 3.8=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.4-16.2 H LEU 89 - HB2 LEU 368 far 0 95 0 - 9.7-47.5 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.4-3.7 4.6=90, 2526/1.8=75...(9) H GLY 39 - HB2 LEU 68 far 0 99 0 - 8.7-20.3 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.7-4.0 301/1.8=96, 306/3.2=78...(12) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.90: QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 3.7-5.9 2.2/2523=84, ~301=77...(13) H TRP 72 - HB3 LEU 68 far 5 99 5 - 6.1-8.2 HZ2 TRP 72 - HB3 LEU 68 far 2 96 3 - 6.5-12.7 HZ2 TRP 72 - HB3 LEU 368 far 0 96 0 - 6.6-41.5 Violated in 7 structures by 0.13 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 2.2-3.6 3.8=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 1.8-4.3 4.6=95, 2522/1.8=79...(8) H GLY 39 - HB3 LEU 68 far 0 95 0 - 7.1-18.5 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 10 assignments used, quality = 0.95: H GLU 67 + HG LEU 68 OK 83 99 85 98 3.7-7.2 217/2528=83, 956/2.1=54...(8) QE PHE 47 + HG LEU 68 OK 73 83 88 100 4.3-7.0 ~306=75, ~2530=65...(13) HH2 TRP 72 - HG LEU 68 far 0 96 0 - 7.0-15.0 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 8.5-15.3 QE PHE 47 - QG PRO 38 far 0 85 0 - 9.0-15.0 H GLU 67 - QG PRO 38 far 0 100 0 - 9.1-20.5 HH2 TRP 72 - HG LEU 368 far 0 96 0 - 9.3-41.2 HH2 TRP 72 - QG PRO 38 far 0 97 0 - 9.4-16.7 HZ2 TRP 72 - HG LEU 368 far 0 74 0 - 9.5-40.7 HZ2 TRP 72 - QG PRO 38 far 0 76 0 - 9.8-16.9 Violated in 9 structures by 0.18 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 1.8-4.5 2534/2.1=75, 971/2.1=66...(13) H LEU 68 - QG PRO 38 far 0 85 0 - 7.4-18.6 Violated in 9 structures by 0.11 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 5 assignments used, quality = 0.98: H CYS 69 + HG LEU 68 OK 89 97 93 99 3.4-5.4 2515/2.1=66, 2535/2.1=66...(8) H GLY 39 + QG PRO 38 OK 85 85 100 100 1.9-2.9 640/2.0=67, 3.6/3=62...(13) H GLY 39 - QG PRO 338 far 0 85 0 - 6.5-14.7 H CYS 69 - QG PRO 38 far 0 98 0 - 8.2-17.8 H GLY 39 - HG LEU 68 far 0 83 0 - 9.0-18.8 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.4-4.8 306/2.1=90, 301/3.2=75...(17) Violated in 2 structures by 0.05 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 2 out of 5 assignments used, quality = 0.92: QE PHE 47 + QD2 LEU 68 OK 75 100 75 100 4.7-6.2 2.2/2530=71, ~306=57...(18) H GLU 67 + QD2 LEU 68 OK 68 76 93 97 3.2-6.2 4.6/2534=51, 3.3/2463=45...(12) H TRP 72 - QD2 LEU 68 far 0 85 0 - 6.1-8.6 HZ2 TRP 72 - QD2 LEU 368 far 0 100 0 - 7.2-16.6 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 8.2-13.0 Violated in 14 structures by 0.34 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.49: H ARG 46 + QD2 LEU 68 OK 49 89 55 100 3.6-8.4 3.5/2505=87, 668=84...(9) H LEU 87 - QD2 LEU 68 far 0 98 0 - 9.1-14.0 Violated in 18 structures by 1.53 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.79: H PHE 47 + QD2 LEU 68 OK 79 90 88 100 2.6-6.7 4.0/2505=78, 3.0/2487=74...(11) HE21 GLN 64 - QD2 LEU 68 far 9 87 10 - 4.9-10.1 H GLY 57 - QD2 LEU 68 far 0 87 0 - 9.8-15.3 Violated in 9 structures by 0.31 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 1.9-4.2 2.9/196=70, 2528/2.1=65...(18) H LEU 89 - QD2 LEU 68 far 0 73 0 - 9.6-16.2 Violated in 6 structures by 0.03 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.82: H CYS 69 + QD2 LEU 68 OK 82 83 100 99 3.7-5.0 2515/2.1=60, 3.6/196=58...(11) H LEU 65 - QD2 LEU 68 poor 19 83 23 - 3.7-6.6 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 6.2-12.2 Violated in 19 structures by 0.65 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.75: HB2 TRP 72 + HA CYS 69 OK 60 81 75 99 2.9-6.9 1.8/2553=71, 122/123=58...(9) HB2 PHE 47 + HA CYS 69 OK 37 65 68 84 2.4-7.5 ~200=35, ~2547=31...(6) HD2 ARG 108 - HA CYS 69 far 2 60 3 - 5.9-21.1 HB2 TRP 72 - HA CYS 369 far 0 81 0 - 7.5-40.9 HD2 ARG 108 - HA CYS 369 far 0 60 0 - 9.4-46.1 Violated in 11 structures by 0.29 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 - HA CYS 69 poor 19 63 33 95 1.7-8.0 3.9/2553=50, 5.1/123=44...(9) HD1 TRP 72 - HA CYS 369 far 0 63 0 - 8.1-39.0 Violated in 16 structures by 1.68 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 3 out of 6 assignments used, quality = 1.00: QE PHE 47 + HA CYS 69 OK 95 97 98 100 1.6-5.7 91/3.0=62, 311/3.0=44...(14) H TRP 72 + HA CYS 69 OK 94 95 100 100 3.1-4.4 247=94, 228/2553=48...(10) HZ2 TRP 72 + HA CYS 69 OK 42 99 43 98 4.3-9.0 188/3.0=69, 4.3/213=44...(13) HZ2 TRP 72 - HA CYS 369 far 7 99 8 - 5.6-40.2 H GLU 67 - HA CYS 69 far 0 60 0 - 6.5-7.3 H TRP 72 - HA CYS 369 far 0 95 0 - 9.8-42.7 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 5 assignments used, quality = 0.94: H ARG 70 + HA CYS 69 OK 78 78 100 100 3.3-3.6 3.6=100 H LEU 73 + HA CYS 69 OK 72 99 75 97 3.7-7.2 315/247=61, 4.0/2555=56...(7) H GLU 41 - HA CYS 69 far 0 81 0 - 7.0-14.5 H LEU 73 - HA CYS 369 far 0 99 0 - 8.1-42.6 H GLU 41 - HA CYS 369 far 0 81 0 - 8.8-36.6 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 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 GLY 39 - HA CYS 69 far 0 83 0 - 7.9-17.7 H LEU 65 - HA CYS 69 far 0 57 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 2 out of 14 assignments used, quality = 0.95: HA ARG 66 + HB3 CYS 69 OK 92 99 100 93 1.9-4.7 2546/1.8=53...(14) HD3 PRO 112 + HB3 CYS 69 OK 36 100 58 62 2.9-19.3 2546/1.8=20, 3757=19...(8) HD3 PRO 112 - HB3 CYS 369 far 10 100 10 - 4.2-41.0 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.3-9.8 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 6.4-10.0 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 6.4-14.4 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 6.7-46.7 HA GLU 113 - HB3 CYS 69 far 0 99 0 - 7.1-23.8 HA2 GLY 110 - HB3 CYS 69 far 0 95 0 - 7.2-24.6 HA2 GLY 110 - HB3 CYS 369 far 0 95 0 - 8.1-47.6 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 8.2-13.6 HA LYS 80 - HB3 CYS 369 far 0 90 0 - 9.3-42.4 HA GLU 113 - HB3 CYS 369 far 0 99 0 - 9.6-43.3 HA3 GLY 94 - HB3 CYS 69 far 0 87 0 - 10.0-15.8 Violated in 2 structures by 0.01 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.8-5.8 2547/1.8=81, 2.2/311=58...(14) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 9.9-26.7 Violated in 4 structures by 0.14 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 1.9-3.9 4.6=96, 2551/1.8=68...(10) H GLU 41 - HB3 CYS 69 far 0 99 0 - 8.3-16.7 H ALA 115 - HB3 CYS 69 far 0 97 0 - 8.5-21.8 H GLU 41 - HB3 CYS 369 far 0 99 0 - 9.4-38.2 H ALA 115 - HB3 CYS 369 far 0 97 0 - 9.5-43.8 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.6 4.0=93, 984/1.8=85...(9) H GLY 39 - HB3 CYS 69 far 0 97 0 - 9.8-20.0 Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 2 out of 12 assignments used, quality = 0.97: HA ARG 66 + HB2 CYS 69 OK 95 99 100 96 2.2-5.3 2541/1.8=62...(15) HD3 PRO 112 + HB2 CYS 69 OK 36 100 60 59 3.5-18.4 2541/1.8=24...(8) HD3 PRO 112 - HB2 CYS 369 far 5 100 5 - 4.5-41.5 HA ARG 48 - HB2 CYS 69 far 2 63 3 - 5.8-9.8 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 6.7-9.7 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 7.2-15.9 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 7.2-47.3 HA2 GLY 110 - HB2 CYS 69 far 0 95 0 - 7.5-24.0 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 8.2-14.1 HA GLU 113 - HB2 CYS 69 far 0 99 0 - 8.5-22.8 HA2 GLY 110 - HB2 CYS 369 far 0 95 0 - 8.6-47.0 HA3 GLY 94 - HB2 CYS 69 far 0 87 0 - 8.9-15.5 Violated in 1 structures by 0.02 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + HB2 CYS 69 OK 98 99 100 100 2.6-5.2 2542/1.8=76, 2.2/312=53...(15) HE21 GLN 105 - HB2 CYS 69 far 0 81 0 - 10.0-19.3 Violated in 2 structures by 0.02 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 4 out of 7 assignments used, quality = 0.98: QE PHE 47 + HB3 CYS 69 OK 88 89 100 99 1.7-4.8 2.2/2542=65, 311=54...(13) HH2 TRP 72 + HB3 CYS 69 OK 56 96 65 91 3.6-9.4 2.5/188=58, ~213=42...(7) HZ2 TRP 72 + HB3 CYS 69 OK 42 81 65 80 3.8-9.1 188=55, ~200=21...(7) H GLU 67 + HB3 CYS 69 OK 26 100 30 87 4.8-7.3 3.5/2541=43, 199/2545=32...(10) HH2 TRP 72 - HB3 CYS 369 far 7 96 8 - 4.2-42.3 HZ2 TRP 72 - HB3 CYS 369 far 0 81 0 - 6.2-41.9 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 9.4-27.6 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 7 assignments used, quality = 0.98: QE PHE 47 + HB2 CYS 69 OK 88 89 100 100 1.5-4.7 2.2/2547=69, 91/984=55...(16) HH2 TRP 72 + HB2 CYS 69 OK 59 96 65 95 2.9-10.1 ~188=61, ~213=43, 200=36...(10) HZ2 TRP 72 + HB2 CYS 69 OK 45 81 60 92 4.0-10.0 188/1.8=76, 2.5/200=30...(11) H GLU 67 + HB2 CYS 69 OK 28 100 33 87 4.4-7.4 3.5/2546=41, 199/984=34...(10) HH2 TRP 72 - HB2 CYS 369 far 2 96 3 - 3.1-42.8 HZ2 TRP 72 - HB2 CYS 369 far 2 81 3 - 4.9-42.5 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 9.7-28.1 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 6 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.3-4.2 4.6=86, 2544/1.8=72...(11) H LEU 73 - HB2 CYS 69 poor 19 63 40 74 4.0-7.1 4.0/8276=58, 2539/3.0=20...(4) H GLU 41 - HB2 CYS 69 far 0 100 0 - 8.2-16.3 H LEU 73 - HB2 CYS 369 far 0 63 0 - 8.3-40.8 H ALA 115 - HB2 CYS 69 far 0 89 0 - 9.1-21.1 H ALA 115 - HB2 CYS 369 far 0 89 0 - 9.6-43.1 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.6 984=96, 986/1.8=75...(9) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.92: HB3 TRP 72 + HA CYS 69 OK 92 97 95 100 2.3-7.9 2637=85, 228/247=69...(9) HB3 TRP 72 - HA CYS 369 far 0 97 0 - 7.5-41.0 HB2 ASP 37 - HA CYS 69 far 0 85 0 - 8.2-19.7 HD3 ARG 78 - HA CYS 69 far 0 100 0 - 8.4-20.4 Violated in 7 structures by 0.35 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 3 assignments used, quality = 0.92: QG2 VAL 88 + HA CYS 69 OK 77 100 78 100 3.4-13.7 8235/3.0=93, 2561/3.0=61...(11) ?HB3 LEU 73 + HA CYS 69 OK 65 99 93 71 3.4-7.4 992/3.6=37, 2557/3.0=36 QG2 VAL 88 - HA CYS 369 far 5 100 5 - 4.0-19.5 Violated in 4 structures by 0.06 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.57: ?HB3 LEU 73 + HA CYS 69 OK 57 100 58 100 3.4-7.4 8275/3.0=86, 8276/3.0=86...(8) QG1 VAL 88 - HA CYS 69 far 3 68 5 - 4.2-14.6 QG1 VAL 88 - HA CYS 369 far 0 68 0 - 5.8-19.3 QD1 LEU 93 - HA CYS 69 far 0 100 0 - 9.2-13.6 Violated in 17 structures by 1.37 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 8 assignments used, quality = 0.92: QD1 LEU 87 + HA CYS 69 OK 65 81 95 85 1.6-8.5 216/213=41, 209/123=37...(8) ?HB3 LEU 73 + HA CYS 69 OK 65 96 88 77 3.4-7.4 990/3.6=32, 2636/2638=21...(7) QD1 LEU 84 + HA CYS 69 OK 36 81 65 68 4.5-11.9 8321/3.6=29, 3002/3.0=17...(7) QD1 LEU 84 - HA CYS 369 far 4 81 5 - 5.2-16.3 QD1 LEU 65 - HA CYS 69 far 2 99 3 - 6.3-8.5 QD1 LEU 87 - HA CYS 369 far 2 81 3 - 2.9-17.7 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 8.8-14.5 QD2 LEU 89 - HA CYS 369 far 0 76 0 - 9.9-24.8 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 4 assignments used, quality = 0.95: QG2 VAL 88 + HB3 CYS 69 OK 89 100 90 99 1.6-12.8 8235/4.0=56, 2561/1.8=56...(12) ?HB3 LEU 73 + HB3 CYS 69 OK 51 99 83 63 2.5-7.5 2554/3.0=31, 2561/1.8=27 QG2 VAL 88 - HB3 CYS 369 far 5 100 5 - 1.7-21.0 QG1 VAL 119 - HB3 CYS 369 far 0 81 0 - 9.9-24.0 Violated in 1 structures by 0.03 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.85: ?HB3 LEU 73 + HB3 CYS 69 OK 85 100 85 100 2.5-7.5 8276/1.8=99, 2555/3.0=89...(5) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 7.3-12.2 QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 8.7-24.4 QD1 LEU 118 - HB3 CYS 369 far 0 100 0 - 9.1-21.2 QD2 LEU 118 - HB3 CYS 369 far 0 78 0 - 9.6-21.7 QD1 LEU 118 - HB3 CYS 69 far 0 100 0 - 9.8-17.8 Violated in 11 structures by 0.57 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 4 out of 9 assignments used, quality = 0.97: QD1 LEU 87 + HB3 CYS 69 OK 79 100 95 83 1.5-7.3 2563/1.8=28...(11) QD1 LEU 84 + HB3 CYS 69 OK 64 100 90 71 2.5-10.9 8321/2544=26...(7) ?HB3 LEU 73 + HB3 CYS 69 OK 47 95 85 58 2.5-7.5 990/2544=29, 2556/3.0=27 QD1 LEU 65 + HB3 CYS 69 OK 27 97 38 73 4.4-8.0 304/2542=25, 2397/311=23...(9) QD1 LEU 84 - HB3 CYS 369 far 10 100 10 - 4.7-17.3 QD1 LEU 87 - HB3 CYS 369 far 5 100 5 - 2.2-19.2 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 6.9-13.7 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 7.6-12.2 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 7.9-26.2 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 3 assignments used, quality = 0.92: QG2 VAL 88 + HB2 CYS 69 OK 88 100 90 98 1.9-12.4 8235/4.0=54, 2557/1.8=48...(11) ?HB3 LEU 73 + HB2 CYS 69 OK 36 99 55 66 3.9-6.4 2557/1.8=34, 2554/3.0=30 QG2 VAL 88 - HB2 CYS 369 far 5 100 5 - 2.7-21.4 Violated in 7 structures by 0.20 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.93: ?HB3 LEU 73 + HB3 CYS 69 OK 85 100 85 100 2.5-7.5 8276/1.8=99, 2555/3.0=89...(5) QG1 VAL 88 + HB3 CYS 69 OK 53 68 83 94 2.0-13.5 2.1/2557=48, ~2561=39...(12) QG1 VAL 88 - HB3 CYS 369 far 3 68 5 - 4.1-20.8 QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 7.3-12.2 QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 8.7-24.4 QD1 LEU 118 - HB3 CYS 369 far 0 100 0 - 9.1-21.2 QD2 LEU 118 - HB3 CYS 369 far 0 87 0 - 9.6-21.7 QD1 LEU 118 - HB3 CYS 69 far 0 100 0 - 9.8-17.8 Violated in 6 structures by 0.13 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 4 out of 9 assignments used, quality = 0.97: QD1 LEU 87 + HB2 CYS 69 OK 77 100 95 81 1.8-7.6 2560/1.8=29, 205/200=22...(12) QD1 LEU 84 + HB2 CYS 69 OK 61 100 80 76 3.0-11.1 8321/4.6=26, 3002=25...(8) ?HB3 LEU 73 + HB2 CYS 69 OK 44 95 78 59 3.9-6.4 990/4.6=29, 2556/3.0=27 QD1 LEU 65 + HB2 CYS 69 OK 36 97 50 75 4.4-7.7 2398/2547=35...(8) QD1 LEU 87 - HB2 CYS 369 far 10 100 10 - 1.9-19.7 QD1 LEU 84 - HB2 CYS 369 far 5 100 5 - 5.5-17.7 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 6.7-12.4 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 6.8-13.0 QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 8.5-26.7 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 7 assignments used, quality = 0.84: ?HB3 LEU 73 + HB2 CYS 69 OK 67 100 68 100 3.9-6.4 8275/1.8=99, 2555/3.0=90...(6) QG1 VAL 88 + HB2 CYS 69 OK 51 68 80 94 3.5-13.1 2.1/2561=55, ~2557=34...(12) QG1 VAL 88 - HB2 CYS 369 far 3 68 5 - 4.6-21.3 QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 7.1-12.3 QD1 LEU 118 - HB2 CYS 369 far 0 100 0 - 8.7-21.1 QD1 LEU 93 - HB2 CYS 369 far 0 100 0 - 9.1-24.8 QD2 LEU 118 - HB2 CYS 369 far 0 87 0 - 9.2-22.0 Violated in 13 structures by 0.26 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 1.7-4.1 5.1=100 HD3 PRO 109 - HD3 ARG 370 far 2 76 3 - 6.9-49.4 HD3 PRO 109 - HD3 ARG 70 far 0 76 0 - 7.4-24.8 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 70 poor 19 59 70 45 3.3-6.9 997/2605=16, 2083/3.3=12...(5) QG ARG 108 - HD3 ARG 370 far 5 100 5 - 2.7-34.4 QG ARG 108 - HD3 ARG 70 far 5 100 5 - 4.7-20.9 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.2-10.5 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.5-12.1 QB ALA 117 - HD3 ARG 370 far 0 99 0 - 8.8-28.6 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.4-16.4 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 8 assignments used, quality = 0.94: QD1 LEU 84 + HD3 ARG 70 OK 79 100 80 99 2.5-14.1 2572/3.0=76...(10) ?HB3 LEU 73 + HD3 ARG 70 OK 70 95 80 91 3.3-6.9 277/273=46, 2570/1.8=46...(6) QD1 LEU 87 - HD3 ARG 70 far 15 100 15 - 5.2-10.9 QD1 LEU 84 - HD3 ARG 370 far 5 100 5 - 4.5-21.3 QD1 LEU 87 - HD3 ARG 370 far 0 100 0 - 7.2-19.2 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 7.6-12.1 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 8.0-22.8 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 9.6-18.4 Violated in 3 structures by 0.15 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 17 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 83 - HD3 ARG 70 far 9 63 15 - 2.0-8.6 QD LYS 80 - HD3 ARG 70 far 5 100 5 - 4.0-14.8 QD LYS 80 - HD3 ARG 370 far 5 100 5 - 4.2-26.0 HB2 ARG 108 - HD3 ARG 370 far 4 87 5 - 3.3-51.5 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 5.3-15.2 QB LEU 84 - HD3 ARG 370 far 0 97 0 - 6.5-27.4 HG3 PRO 109 - HD3 ARG 70 far 0 100 0 - 7.2-25.4 HB2 ARG 108 - HD3 ARG 70 far 0 87 0 - 7.8-25.4 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 8.1-15.7 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 8.6-14.7 HG3 PRO 109 - HD3 ARG 370 far 0 100 0 - 8.8-50.0 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 8.9-40.6 HG LEU 89 - HD3 ARG 370 far 0 93 0 - 9.3-46.3 QE MET 83 - HD3 ARG 370 far 0 63 0 - 9.4-20.0 HB2 LEU 62 - HD3 ARG 70 far 0 99 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.1-3.3 3.3=100 QG PRO 75 - HD3 ARG 70 far 10 100 10 - 1.8-8.7 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 5.6-14.4 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 7.5-13.8 HB2 PRO 109 - HD3 ARG 370 far 0 99 0 - 7.6-52.2 HB2 PRO 109 - HD3 ARG 70 far 0 99 0 - 8.8-27.4 QG PRO 75 - HD3 ARG 370 far 0 100 0 - 9.3-31.5 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 9.4-25.6 HB VAL 104 - HD3 ARG 70 far 0 89 0 - 9.8-21.0 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 7 assignments used, quality = 0.92: QD1 LEU 84 + HD2 ARG 70 OK 76 100 78 98 1.9-15.1 2572/3.0=72, 2996/5.1=50...(11) ?HB3 LEU 73 + HD2 ARG 70 OK 69 95 80 90 3.2-6.9 2567/1.8=44, 2573/3.3=43...(8) QD1 LEU 87 - HD2 ARG 70 far 15 100 15 - 4.3-11.6 QD1 LEU 84 - HD2 ARG 370 far 5 100 5 - 4.1-20.7 QD2 LEU 89 - HD2 ARG 370 far 0 99 0 - 7.2-22.3 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 7.7-12.2 QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 7.9-18.6 Violated in 7 structures by 0.21 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 70 poor 15 58 55 48 3.2-6.9 997/2606=17, 2566/1.8=15...(5) QG ARG 108 - HD2 ARG 370 far 5 100 5 - 2.0-33.8 QG ARG 108 - HD2 ARG 70 far 2 100 3 - 4.3-21.6 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.4-10.7 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.4-12.0 QB ALA 117 - HD2 ARG 370 far 0 97 0 - 8.4-27.9 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 84 - HG3 ARG 70 poor 19 89 25 87 3.9-15.5 2996/4.1=51, 2573/2.5=30...(7) ?HB3 LEU 73 - HG3 ARG 70 far 14 82 18 - 4.2-7.7 QD1 LEU 84 - HG3 ARG 370 far 4 89 5 - 3.3-21.9 QD1 LEU 87 - HG3 ARG 70 far 4 89 5 - 4.6-12.3 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 7.5-11.3 QD2 LEU 89 - HG3 ARG 370 far 0 88 0 - 7.9-22.9 QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 8.0-19.9 Violated in 19 structures by 1.14 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 2 out of 10 assignments used, quality = 0.87: ?HB3 LEU 73 + QB ARG 70 OK 65 95 83 83 3.5-6.6 277/4.0=41, 2570/3.3=34...(5) QD1 LEU 84 + QB ARG 70 OK 64 100 65 98 1.8-13.4 2996/2.5=79, 2572/2.5=66...(9) QD1 LEU 87 - QB ARG 70 lone 7 100 40 17 2.7-10.2 990/3.4=14, 277/4.0=3 QD1 LEU 84 - QB ARG 370 far 5 100 5 - 3.9-07.1 QD1 LEU 65 - QB ARG 70 far 2 97 3 - 5.4-8.6 QD1 LEU 87 - QB ARG 370 far 0 100 0 - 6.0-05.2 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 6.0-10.3 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 7.0-10.8 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 8.8-15.9 QD1 LEU 65 - HB2 GLU 353 far 0 82 0 - 8.9-32.0 Violated in 10 structures by 0.19 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 84 - HG2 ARG 70 far 13 77 18 - 3.8-16.3 ?HB3 LEU 73 - HG2 ARG 70 far 5 70 8 - 4.9-8.2 QD1 LEU 84 - HG2 ARG 370 far 2 77 3 - 3.9-21.6 QD1 LEU 87 - HG2 ARG 70 far 2 77 3 - 4.3-12.9 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 7.6-11.6 QD1 LEU 87 - HG2 ARG 370 far 0 77 0 - 8.4-19.5 QD2 LEU 89 - HG2 ARG 370 far 0 76 0 - 8.7-22.2 Violated in 20 structures by 1.44 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 QG ARG 108 - HG2 ARG 370 far 4 77 5 - 4.0-34.3 HB3 LYS 80 - HG2 ARG 370 far 1 46 3 - 3.2-44.5 HB3 LYS 80 - HG2 ARG 70 far 1 46 3 - 4.0-19.4 QG ARG 108 - HG2 ARG 70 far 0 77 0 - 6.4-21.5 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 7.2-10.1 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 8.1-11.1 QB ALA 117 - HG2 ARG 370 far 0 78 0 - 9.3-28.8 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 10 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-3.4 3.3=100 QG PRO 75 - HD2 ARG 70 far 12 100 13 - 3.2-8.2 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 5.6-13.3 HB2 PRO 109 - HD2 ARG 370 far 0 99 0 - 6.3-51.4 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 8.0-25.1 HB2 PRO 109 - HD2 ARG 70 far 0 99 0 - 8.1-27.8 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.6-14.1 QG PRO 75 - HD2 ARG 370 far 0 100 0 - 9.6-31.0 HB VAL 104 - HD2 ARG 370 far 0 89 0 - 9.8-45.4 HB VAL 104 - HD2 ARG 70 far 0 89 0 - 9.8-22.3 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 17 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 70 poor 16 29 55 - 3.2-6.9 QE MET 83 - HD2 ARG 70 far 9 63 15 - 2.1-9.7 HB2 ARG 108 - HD2 ARG 370 far 4 87 5 - 1.8-50.8 QD LYS 80 - HD2 ARG 70 far 2 100 3 - 3.9-16.2 QD LYS 80 - HD2 ARG 370 far 2 100 3 - 4.6-25.7 QB LEU 84 - HD2 ARG 70 far 2 97 3 - 4.8-16.3 QB LEU 84 - HD2 ARG 370 far 0 97 0 - 5.4-26.7 HG3 PRO 109 - HD2 ARG 70 far 0 100 0 - 7.0-25.8 HG3 PRO 109 - HD2 ARG 370 far 0 100 0 - 7.2-49.3 HB2 ARG 108 - HD2 ARG 70 far 0 87 0 - 7.4-26.1 HG LEU 89 - HD2 ARG 370 far 0 93 0 - 8.7-45.7 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 8.9-16.4 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 9.1-15.7 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 9.6-40.3 HB2 LEU 62 - HD2 ARG 70 far 0 99 0 - 9.6-14.6 QE MET 83 - HD2 ARG 370 far 0 63 0 - 9.8-19.5 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 3 assignments used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.1-4.3 5.1=100 HD3 PRO 109 - HD2 ARG 370 far 4 76 5 - 5.3-48.6 HD3 PRO 109 - HD2 ARG 70 far 0 76 0 - 7.0-25.3 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 13 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 HB2 ARG 108 - HG3 ARG 370 far 4 73 5 - 1.7-51.9 QE MET 83 - HG3 ARG 70 far 3 51 5 - 4.0-9.5 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 4.6-26.6 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.2-16.4 QD LYS 80 - HG3 ARG 70 far 0 89 0 - 5.3-15.4 QB LEU 84 - HG3 ARG 370 far 0 85 0 - 5.3-28.1 QE MET 83 - HG3 ARG 370 far 0 51 0 - 8.1-20.4 HG3 PRO 109 - HG3 ARG 370 far 0 90 0 - 8.2-50.7 HG3 PRO 109 - HG3 ARG 70 far 0 90 0 - 8.6-25.9 HB2 LEU 62 - HG3 ARG 70 far 0 88 0 - 8.7-14.6 HB2 ARG 108 - HG3 ARG 70 far 0 73 0 - 9.6-25.8 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 1 out of 10 assignments used, quality = 0.87: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.5 2.5=100 QG PRO 75 - HG3 ARG 70 far 11 90 13 - 2.9-9.9 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 5.9-14.7 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 6.3-18.0 HB2 PRO 109 - HG3 ARG 370 far 0 89 0 - 7.8-52.9 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 8.2-43.9 HB2 PRO 109 - HG3 ARG 70 far 0 89 0 - 9.5-28.1 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 9.6-25.9 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.7-15.2 QG PRO 75 - HG3 ARG 370 far 0 90 0 - 9.9-31.9 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 19 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.4 2.5=94, 1193/2.5=25...(11) HB2 ARG 108 - QB ARG 370 far 4 87 5 - 1.8-33.3 ?HB3 LEU 73 - QB ARG 70 far 4 29 13 - 3.5-6.6 QE MET 83 - QB ARG 70 far 3 63 5 - 3.0-8.5 QB LEU 84 - QB ARG 70 far 2 97 3 - 3.9-14.0 QB LEU 84 - QB ARG 370 far 0 97 0 - 4.7-12.7 QD LYS 80 - QB ARG 370 far 0 100 0 - 5.6-11.1 QD LYS 80 - QB ARG 70 far 0 100 0 - 5.7-14.2 HG3 PRO 109 - QB ARG 70 far 0 100 0 - 7.0-22.4 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 7.0-11.2 HG3 PRO 109 - QB ARG 370 far 0 100 0 - 7.6-32.2 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 7.8-12.8 QE MET 83 - QB ARG 370 far 0 63 0 - 8.1-05.6 HB2 LEU 62 - HB2 GLU 53 far 0 85 0 - 8.3-13.2 HB2 ARG 108 - QB ARG 70 far 0 87 0 - 8.8-22.0 HG LEU 89 - QB ARG 370 far 0 93 0 - 8.9-32.0 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 8.9-25.7 HG LEU 89 - QB ARG 70 far 0 93 0 - 9.7-18.2 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.75: QG2 THR 56 + HB2 GLU 53 OK 75 77 98 100 2.5-5.6 2081/1.8=77, 2078/2.5=70...(13) ?HB3 LEU 73 - QB ARG 70 poor 18 88 85 24 3.5-6.6 1905/2.5=10, 998/995=6...(5) HB3 LEU 62 - QB ARG 70 far 0 89 0 - 5.8-10.2 QG2 THR 56 - HB2 GLU 353 far 0 77 0 - 8.0-34.1 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 8.9-15.2 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 9.1-27.6 HB3 LEU 62 - HB2 GLU 53 far 0 72 0 - 9.3-14.0 Violated in 18 structures by 0.79 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-3.3 3.3=100 HD3 PRO 75 - QB ARG 70 poor 19 97 20 - 3.9-9.9 QD ARG 74 - QB ARG 70 poor 8 65 33 39 3.5-11.7 ~2655=32, 5.2/995=10, ~2663=1 HD3 ARG 108 - QB ARG 370 far 2 76 3 - 5.0-33.5 HD3 ARG 108 - QB ARG 70 far 0 76 0 - 5.7-22.5 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 7.4-12.2 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 8 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.4 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 5.7-8.2 QD ARG 46 - QB ARG 70 far 0 73 0 - 7.6-12.0 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 8.5-12.5 HB2 PHE 50 - HB2 GLU 353 far 0 46 0 - 8.9-58.6 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 9.1-10.9 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.4-12.3 QD ARG 103 - HB2 GLU 53 far 0 77 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.74: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG2 ARG 70 poor 16 54 30 - 3.5-13.4 HD3 PRO 75 - HG2 ARG 70 far 8 76 10 - 4.5-11.4 HD3 ARG 108 - HG2 ARG 370 far 0 42 0 - 5.2-51.9 HD3 ARG 108 - HG2 ARG 70 far 0 42 0 - 6.8-26.4 HD2 ARG 44 - HG2 ARG 70 far 0 73 0 - 9.3-15.6 HD3 PRO 75 - HG2 ARG 370 far 0 76 0 - 10.0-47.5 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 7.1-9.5 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.86: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG3 ARG 70 poor 19 65 30 - 3.2-14.1 HD3 PRO 75 - HG3 ARG 70 far 11 89 13 - 3.6-11.7 HD3 ARG 108 - HG3 ARG 370 far 1 51 3 - 4.0-52.0 HD3 ARG 108 - HG3 ARG 70 far 0 51 0 - 6.7-27.3 HD2 ARG 44 - HG3 ARG 70 far 0 85 0 - 8.2-15.7 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 5.8-10.3 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.3-4.0 4.1=100 HD3 PRO 109 - HG3 ARG 370 far 0 73 0 - 6.0-50.2 HD3 PRO 109 - HG3 ARG 70 far 0 73 0 - 9.0-25.6 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 8 assignments used, quality = 0.94: HA GLN 71 + HD3 ARG 70 OK 86 89 98 99 2.8-5.9 2.9/273=72, ~274=53...(7) HD2 PRO 75 + HD3 ARG 70 OK 55 100 60 91 2.3-9.8 313/2605=59, 2592/1.8=31...(8) HB3 SER 111 - HD3 ARG 70 lone 6 100 55 10 2.5-27.0 2592/1.8=4, 2594/3.0=3 HB3 SER 111 - HD3 ARG 370 far 2 100 3 - 6.3-50.5 HA PRO 112 - HD3 ARG 70 far 0 90 0 - 6.8-24.2 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 8.4-15.5 HA PRO 112 - HD3 ARG 370 far 0 90 0 - 8.9-47.3 HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 9.1-42.1 Violated in 5 structures by 0.04 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.34: HA GLU 67 + HD3 ARG 70 OK 34 100 35 98 2.2-7.4 2593/1.8=85, 2596/3.0=58...(5) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 7.4-15.2 HA3 GLY 39 - HD3 ARG 370 far 0 100 0 - 8.8-42.1 Violated in 18 structures by 1.54 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 9 assignments used, quality = 0.85: HA GLN 71 + HD2 ARG 70 OK 73 81 93 98 2.1-6.3 2.9/274=54, ~273=47...(8) HD2 PRO 75 + HD2 ARG 70 OK 43 100 50 86 2.9-8.7 313/2606=49...(8) HB3 SER 111 - HD2 ARG 370 far 5 99 5 - 4.7-49.9 HB3 SER 111 - HD2 ARG 70 lone 5 99 50 8 2.7-27.5 2590/1.8=3, 2594/3.0=3 HA PRO 112 - HD2 ARG 70 far 0 83 0 - 6.5-24.4 HA PRO 112 - HD2 ARG 370 far 0 83 0 - 7.7-46.6 HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 8.3-41.3 HA GLN 105 - HD2 ARG 370 far 0 68 0 - 8.7-43.1 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 8.9-15.7 Violated in 6 structures by 0.15 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.26: HA GLU 67 + HD2 ARG 70 OK 26 100 28 94 3.7-7.8 2591/1.8=70, 2596/3.0=51...(5) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 7.5-14.0 HA3 GLY 39 - HD2 ARG 370 far 0 99 0 - 7.6-41.5 Violated in 18 structures by 1.84 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 8 assignments used, quality = 0.64: HA GLN 71 + HG3 ARG 70 OK 52 56 98 97 3.0-6.0 ~285=50, ~276=46...(7) HD2 PRO 75 + HG3 ARG 70 OK 25 89 30 94 3.1-10.1 3006/2572=62...(7) HB3 SER 111 - HG3 ARG 70 lone 3 84 53 6 3.2-28.2 2592/3.0=3, 2590/3.0=2 HB3 SER 111 - HG3 ARG 370 far 0 84 0 - 7.0-51.1 HA PRO 112 - HG3 ARG 70 far 0 58 0 - 7.4-25.0 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 9.2-17.3 HA PRO 112 - HG3 ARG 370 far 0 58 0 - 9.6-48.0 HB3 SER 79 - HG3 ARG 370 far 0 87 0 - 9.9-42.6 Violated in 11 structures by 0.23 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.87: HA GLU 67 + HG3 ARG 70 OK 87 89 100 98 2.7-6.0 2593/3.0=77, 2591/3.0=72...(4) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 8.0-15.8 Violated in 10 structures by 0.18 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-5.6 989/3.3=92, 2607/3.0=79...(15) H LEU 73 + HD3 ARG 70 OK 47 60 85 92 2.8-8.2 4.6/2605=51, 319/1188=32...(7) H GLU 41 - HD3 ARG 370 far 0 100 0 - 7.3-40.2 H ALA 115 - HD3 ARG 70 far 0 90 0 - 7.5-27.2 Violated in 2 structures by 0.04 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 - HD3 ARG 70 far 5 68 8 - 6.3-10.7 HE ARG 44 - HD3 ARG 70 far 4 89 5 - 6.0-15.5 H LEU 65 - HD3 ARG 70 far 0 81 0 - 7.8-12.8 Violated in 20 structures by 2.90 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 2 out of 5 assignments used, quality = 1.00: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.5-5.3 989/3.3=87, 2607/3.0=70...(16) H LEU 73 + HD2 ARG 70 OK 59 76 83 94 3.4-8.3 4.6/2606=44, 319/5.1=36...(11) H ALA 115 - HD2 ARG 70 far 0 78 0 - 6.9-27.5 H GLU 41 - HD2 ARG 370 far 0 99 0 - 7.1-39.5 H ALA 115 - HD2 ARG 370 far 0 78 0 - 8.9-49.7 Violated in 1 structures by 0.02 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: HE ARG 44 - HD2 ARG 70 far 4 89 5 - 5.5-15.7 H ARG 66 - HD2 ARG 70 far 2 68 3 - 6.5-10.6 H LEU 65 - HD2 ARG 70 far 0 81 0 - 9.1-12.6 Violated in 19 structures by 2.97 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 5 assignments used, quality = 0.00: H GLU 67 - HD2 ARG 70 far 10 100 10 - 5.8-9.2 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 8.0-10.9 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 8.9-13.1 HH2 TRP 72 - HD2 ARG 370 far 0 95 0 - 9.5-40.9 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 9.8-12.2 Violated in 20 structures by 2.39 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 5 assignments used, quality = 0.00: H GLU 67 - HD3 ARG 70 far 7 100 8 - 4.3-9.1 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 7.4-10.2 HH2 TRP 72 - HD3 ARG 70 far 0 95 0 - 8.9-13.2 HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 9.4-12.3 HH2 TRP 72 - HD3 ARG 370 far 0 95 0 - 9.9-41.5 Violated in 18 structures by 1.87 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.92: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.7-4.7 989/2.5=95, 2607/1.8=87...(13) H LEU 73 + HG3 ARG 70 OK 22 49 53 86 4.0-9.7 4.6/2604=45...(5) H ALA 115 - HG3 ARG 70 far 0 77 0 - 7.4-27.8 H GLU 41 - HG3 ARG 370 far 0 90 0 - 9.6-41.0 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 = 0.24: H ARG 74 + HG3 ARG 70 OK 24 87 28 99 2.9-11.3 2610/4.1=68, 2605/3.0=65...(8) Violated in 17 structures by 2.21 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.83: H ARG 74 + HD3 ARG 70 OK 83 99 85 99 3.6-9.3 2606/1.8=69, 2604/3.0=68...(8) Violated in 6 structures by 0.82 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.85: H ARG 74 + HD2 ARG 70 OK 85 100 85 100 3.7-9.6 2605/1.8=80, 2604/3.0=68...(14) Violated in 3 structures by 0.73 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 3.3-4.6 989/2.5=89, 2.9/1193=72...(11) H ALA 115 - HG2 ARG 70 far 0 70 0 - 7.7-28.4 H GLU 41 - HG2 ARG 370 far 0 77 0 - 8.1-40.4 Violated in 17 structures by 0.20 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 - HG2 ARG 70 poor 18 78 23 - 4.2-11.0 Violated in 19 structures by 2.32 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.5-2.7 2.9=100 H ALA 115 - HA ARG 70 far 0 96 0 - 8.1-25.2 H GLU 41 - HA ARG 370 far 0 100 0 - 8.4-37.5 H GLU 41 - HA ARG 70 far 0 100 0 - 10.0-18.0 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 2 assignments used, quality = 0.85: H ARG 74 + HA ARG 70 OK 85 100 85 100 1.7-8.1 314=100, 290/319=43...(13) H ARG 48 - HA ARG 70 far 0 71 0 - 9.9-13.5 Violated in 12 structures by 0.77 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 68 - HG2 GLN 71 poor 17 83 20 - 3.8-6.4 QB GLU 67 - HG2 GLN 71 far 2 81 3 - 4.6-7.8 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.3-12.4 QB GLN 71 - HG2 GLN 371 far 0 100 0 - 9.1-31.9 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 9.2-13.5 QG GLU 90 - HG2 GLN 71 far 0 100 0 - 9.3-15.2 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 8 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 2.3-3.0 3.0=100 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 7.6-31.5 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 8.0-47.4 HG2 GLU 113 - QB GLN 71 far 0 96 0 - 8.3-27.2 QB GLU 90 - QB GLN 71 far 0 87 0 - 8.6-13.3 HG3 GLN 71 - QB GLN 371 far 0 100 0 - 8.9-31.9 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.2-13.7 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 7 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 4 76 5 - 3.3-12.9 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 4.9-10.9 QB PRO 40 - HG3 GLN 371 far 0 76 0 - 5.7-25.5 HA ARG 44 - QG GLN 82 far 0 82 0 - 7.3-18.3 QB PRO 40 - QG GLN 82 far 0 75 0 - 8.2-20.4 HA ARG 44 - QG GLN 382 far 0 82 0 - 9.9-30.9 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 - HG2 GLN 71 far 2 63 3 - 5.7-13.5 ?HB3 LEU 73 - HG2 GLN 71 far 1 54 3 - 5.9-9.1 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 8.5-12.1 Violated in 20 structures by 2.08 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 9 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 far 0 63 0 - 5.9-14.1 QG ARG 74 - QG GLN 82 far 0 62 0 - 6.7-14.3 QB ALA 63 - QG GLN 382 far 0 98 0 - 7.6-08.9 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 8.5-13.2 QG ARG 74 - QG GLN 382 far 0 62 0 - 9.0-11.0 HB2 LEU 96 - QG GLN 382 far 0 93 0 - 9.2-39.5 QB ALA 63 - QG GLN 82 far 0 98 0 - 9.4-18.2 Violated in 20 structures by 2.19 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 17 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 10 80 13 - 2.5-11.1 QD2 LEU 118 - QG GLN 382 far 2 98 3 - 4.7-11.9 QD1 LEU 93 - QG GLN 382 far 2 96 3 - 5.0-14.4 QG1 VAL 77 - QG GLN 382 far 2 80 3 - 4.9-05.5 QD1 LEU 118 - QG GLN 382 far 0 98 0 - 5.6-11.2 QD2 LEU 118 - QG GLN 82 far 0 98 0 - 7.1-14.3 QG1 VAL 88 - HG3 GLN 71 far 0 89 0 - 7.1-19.8 QG1 VAL 88 - QG GLN 382 far 0 88 0 - 7.1-11.3 QD1 LEU 93 - QG GLN 82 far 0 96 0 - 7.5-13.5 QG1 VAL 77 - HG3 GLN 71 far 0 81 0 - 7.9-17.4 QD1 LEU 118 - QG GLN 82 far 0 98 0 - 8.0-15.0 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 8.3-11.5 QG1 VAL 88 - HG3 GLN 371 far 0 89 0 - 8.8-18.3 HB3 LEU 96 - QG GLN 382 far 0 100 0 - 9.8-40.3 QG2 ILE 100 - QG GLN 382 far 0 73 0 - 9.8-15.4 Violated in 20 structures by 2.22 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HG2 GLN 71 far 17 100 18 - 5.9-9.1 QG1 VAL 88 - HG2 GLN 71 far 2 78 3 - 6.3-18.7 QG1 VAL 88 - HG2 GLN 371 far 0 78 0 - 7.3-18.2 QG1 VAL 77 - HG2 GLN 71 far 0 68 0 - 8.6-16.5 Violated in 20 structures by 1.75 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 8 assignments used, quality = 0.00: HA PRO 75 - QG GLN 82 far 12 99 13 - 4.2-15.6 HA GLN 107 - QG GLN 382 far 5 91 5 - 1.8-31.1 HA ARG 108 - QG GLN 382 far 3 65 5 - 4.9-28.8 HA ARG 108 - QG GLN 82 far 0 65 0 - 6.0-19.2 HA GLN 107 - QG GLN 82 far 0 91 0 - 6.9-17.9 HA PRO 75 - QG GLN 382 far 0 99 0 - 8.1-27.8 HA GLN 107 - HG3 GLN 371 far 0 92 0 - 8.7-46.2 HA ARG 108 - HG3 GLN 371 far 0 65 0 - 9.4-47.4 Violated in 19 structures by 2.42 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 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 3.0-4.7 2341/2.5=88, 2626/1.8=83...(4) QE PHE 47 - HG2 GLN 71 far 9 90 10 - 4.4-8.3 HZ2 TRP 72 - HG2 GLN 371 far 0 96 0 - 7.8-39.0 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 8.5-12.0 H TRP 72 - HG2 GLN 371 far 0 99 0 - 9.9-46.4 Violated in 2 structures by 0.01 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.6 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.4-11.4 H ALA 42 - HG2 GLN 71 far 0 100 0 - 7.7-14.0 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.7-2.4 271=97, 272/1.8=73...(10) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.6-4.0 3.5=100 HE22 GLN 101 - QG GLN 382 far 0 95 0 - 6.5-41.9 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 8 assignments used, quality = 0.98: H TRP 72 + HG3 GLN 71 OK 98 99 100 99 3.2-5.2 2341/2.5=84, 2622/1.8=73...(4) QE PHE 47 - HG3 GLN 71 far 5 90 5 - 4.3-9.6 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 6.1-13.5 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 7.7-12.0 HZ2 TRP 72 - HG3 GLN 371 far 0 96 0 - 8.3-39.0 QE PHE 47 - QG GLN 82 far 0 90 0 - 8.4-12.8 H ARG 103 - QG GLN 382 far 0 100 0 - 8.8-39.0 H TRP 72 - HG3 GLN 371 far 0 99 0 - 10.0-46.4 Violated in 13 structures by 0.12 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 11 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.6-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 58 65 100 90 1.7-3.7 4.3=64, 2.9/305=36...(7) H GLU 85 - QG GLN 82 far 10 100 10 - 3.4-7.0 H ALA 43 - HG3 GLN 71 far 4 87 5 - 5.0-12.4 H GLN 82 - QG GLN 382 far 3 65 5 - 4.5-32.1 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.9-15.0 H GLU 85 - QG GLN 382 far 0 100 0 - 7.0-33.2 H ALA 42 - QG GLN 82 far 0 100 0 - 8.2-21.5 H ALA 43 - QG GLN 82 far 0 86 0 - 8.9-20.0 H VAL 119 - QG GLN 382 far 0 65 0 - 9.7-36.9 H ALA 42 - HG3 GLN 371 far 0 100 0 - 9.8-37.3 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 4 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.0-3.5 272=87, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.2-12.2 H ARG 74 - QG GLN 82 far 0 65 0 - 7.2-13.0 H ARG 74 - QG GLN 382 far 0 65 0 - 9.3-26.9 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 2.3-2.9 3.4=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.0-11.1 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 10 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.0-3.6 3.6=100 QE PHE 47 - HA GLN 71 far 0 97 0 - 6.4-10.3 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 6.7-13.4 H GLU 67 - HA GLN 382 far 0 29 0 - 7.4-44.8 H GLU 67 - HA GLN 71 far 0 60 0 - 7.6-9.7 QE PHE 47 - HA GLN 382 far 0 55 0 - 8.4-32.6 QE PHE 47 - HA GLN 82 far 0 55 0 - 8.7-12.8 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 9.4-11.1 HZ2 TRP 72 - HA GLN 371 far 0 99 0 - 9.5-40.9 H TRP 72 - HA GLN 82 far 0 52 0 - 9.5-13.9 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 9 assignments used, quality = 0.82: H TRP 72 + QB GLN 71 OK 82 85 100 97 2.0-4.0 4.0=70, 193/275=51...(7) QE PHE 47 - QB GLN 71 far 2 100 3 - 4.0-9.3 H GLU 67 - HB3 GLN 64 far 2 63 3 - 4.8-6.7 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.1-8.4 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.4-10.3 HZ2 TRP 72 - QB GLN 371 far 0 100 0 - 6.6-24.7 H GLU 67 - QB GLN 71 far 0 76 0 - 6.6-8.9 H TRP 72 - QB GLN 371 far 0 85 0 - 7.9-31.4 QE PHE 47 - QB GLN 371 far 0 100 0 - 9.6-11.6 Violated in 10 structures by 0.13 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 11 assignments used, quality = 0.93: QB ALA 43 + HB3 TRP 72 OK 93 100 95 99 2.6-8.2 223/3.9=62, 2635/1.8=61...(10) ?HB3 LEU 73 - HB3 TRP 72 poor 17 46 38 - 4.7-6.9 QB ALA 43 - HB3 TRP 372 far 10 100 10 - 4.0-15.5 QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.9-9.7 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 7.4-13.9 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.7-15.9 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 7.9-13.0 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 8.2-17.3 QG ARG 48 - HB3 TRP 372 far 0 100 0 - 9.3-28.9 HG LEU 45 - HB3 TRP 372 far 0 100 0 - 9.8-39.1 Violated in 3 structures by 0.28 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 9 assignments used, quality = 0.94: ?HB3 LEU 73 + HB3 TRP 72 OK 80 98 95 86 4.7-6.9 2636/1.8=57, 754/750=51...(5) HG LEU 73 + HB3 TRP 72 OK 67 100 70 96 3.3-7.7 1936/750=76, 1934/124=37...(7) QD1 LEU 45 - HB3 TRP 72 far 3 57 5 - 5.9-13.6 QD2 LEU 93 - HB3 TRP 372 far 2 99 3 - 6.7-21.1 QD1 LEU 45 - HB3 TRP 372 far 0 57 0 - 7.3-15.3 QD1 LEU 89 - HB3 TRP 372 far 0 68 0 - 8.1-21.9 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 8.5-40.3 QD1 LEU 89 - HB3 TRP 72 far 0 68 0 - 9.2-15.6 Violated in 8 structures by 0.16 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 11 assignments used, quality = 0.88: QB ALA 43 + HB2 TRP 72 OK 88 97 90 100 1.9-6.9 2633/1.8=90, 223/3.9=77...(9) ?HB3 LEU 73 - HB2 TRP 72 poor 17 46 38 - 5.0-6.9 QB ALA 43 - HB2 TRP 372 far 10 97 10 - 3.5-15.3 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 6.8-14.3 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 7.5-17.5 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.8-15.4 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 8.1-14.1 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.6-12.5 HG LEU 45 - HB2 TRP 372 far 0 100 0 - 9.3-38.2 QG ARG 48 - HB2 TRP 372 far 0 100 0 - 9.5-28.1 Violated in 6 structures by 0.28 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 5 assignments used, quality = 0.89: ?HB3 LEU 73 + HB2 TRP 72 OK 76 97 95 83 5.0-6.9 2634/1.8=53, 754/2646=49...(4) HG LEU 73 + HB2 TRP 72 OK 52 99 55 96 4.0-8.0 1936/2646=70...(7) QD2 LEU 93 - HB2 TRP 372 far 0 95 0 - 7.8-20.3 HG LEU 73 - HB2 TRP 372 far 0 99 0 - 7.8-40.1 Violated in 14 structures by 0.27 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.92: HA CYS 69 + HB3 TRP 72 OK 92 97 95 100 2.3-7.9 2553=94, 2638/1.8=76...(9) HD3 ARG 108 - HB3 TRP 72 far 4 87 5 - 5.5-22.4 HA CYS 69 - HB3 TRP 372 far 0 97 0 - 7.5-41.0 HD3 ARG 108 - HB3 TRP 372 far 0 87 0 - 8.5-46.7 Violated in 5 structures by 0.31 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.79: HA CYS 69 + HB2 TRP 72 OK 79 90 88 100 2.9-6.9 2637/1.8=82, 123/122=70...(9) HD3 ARG 108 - HB2 TRP 72 far 5 95 5 - 5.8-23.7 HA CYS 69 - HB2 TRP 372 far 0 90 0 - 7.5-40.9 HD3 ARG 108 - HB2 TRP 372 far 0 95 0 - 8.3-46.6 Violated in 15 structures by 0.59 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.6-3.9 3.9=100 HD1 TRP 72 - HB3 TRP 372 far 0 60 0 - 8.0-40.2 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 6 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.2-3.9 228=99, 229/1.8=87...(11) HZ2 TRP 72 - HB3 TRP 372 far 5 95 5 - 4.5-37.8 QE PHE 47 - HB3 TRP 72 far 2 89 3 - 5.4-9.4 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.5 H TRP 72 - HB3 TRP 372 far 0 99 0 - 7.0-43.9 QE PHE 47 - HB3 TRP 372 far 0 89 0 - 7.8-24.6 Violated in 2 structures by 0.01 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 2.6-4.6 750=99, 2646/1.8=74...(8) H LEU 73 - HB3 TRP 372 far 0 99 0 - 7.1-43.8 H ARG 78 - HB3 TRP 72 far 0 65 0 - 8.5-17.2 H CYS 49 - HB3 TRP 72 far 0 63 0 - 8.7-15.6 H ARG 108 - HB3 TRP 372 far 0 89 0 - 9.7-46.3 Violated in 8 structures by 0.10 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.52: H GLN 71 + HB3 TRP 72 OK 52 60 98 88 4.1-6.7 4.5/228=75, ~2925=39...(4) H ARG 74 - HB3 TRP 72 far 12 95 13 - 5.5-8.1 H GLN 71 - HB3 TRP 372 far 0 60 0 - 9.0-44.9 Violated in 5 structures by 0.19 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.48: H ARG 44 + HB3 TRP 72 OK 48 63 83 93 3.7-10.9 3.7/2633=82, 647/3.9=45...(7) H ARG 44 - HB3 TRP 372 far 6 63 10 - 4.7-37.6 H ARG 48 - HB3 TRP 72 far 3 63 5 - 6.2-13.4 H ARG 48 - HB3 TRP 372 far 0 63 0 - 9.5-40.4 Violated in 12 structures by 0.99 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 2.6-3.9 3.9=100 HD1 TRP 72 - HB2 TRP 372 far 0 60 0 - 6.9-40.1 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 6 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.5-4.0 229=99, 228/1.8=88...(7) HZ2 TRP 72 - HB2 TRP 372 far 5 95 5 - 4.1-37.2 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.5 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.7-9.8 H TRP 72 - HB2 TRP 372 far 0 99 0 - 7.3-43.7 QE PHE 47 - HB2 TRP 372 far 0 89 0 - 8.2-23.8 Violated in 1 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 = 0.98: H LEU 73 + HB2 TRP 72 OK 98 99 100 100 1.9-4.6 750/1.8=89, 4.6=84...(7) H ARG 78 - HB2 TRP 72 far 0 65 0 - 7.1-16.1 H LEU 73 - HB2 TRP 372 far 0 99 0 - 8.2-43.6 H CYS 49 - HB2 TRP 72 far 0 63 0 - 8.5-15.1 Violated in 15 structures by 0.15 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 0 out of 3 assignments used, quality = 0.00: H ARG 74 - HB2 TRP 72 far 5 98 5 - 6.1-8.2 H ARG 48 - HB2 TRP 72 far 3 60 5 - 6.6-12.7 H ARG 48 - HB2 TRP 372 far 0 60 0 - 8.9-39.5 Violated in 20 structures by 2.12 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 4 out of 18 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 1.6-4.7 8128/3.0=76...(21) HB3 ARG 74 + HA LEU 73 OK 42 71 95 62 4.1-6.2 996/3.5=34, ~2669=25...(7) QB LEU 84 + HA LEU 73 OK 28 89 33 97 5.1-10.3 2938/1783=62...(16) HB2 LEU 86 + HA LEU 73 OK 27 99 30 90 2.1-12.7 3.2/3061=80...(7) HB3 GLU 41 - HA LEU 373 far 6 76 8 - 3.4-39.3 HB2 LEU 86 - HA LEU 373 far 5 99 5 - 4.9-42.0 QB LEU 84 - HA LEU 373 far 4 89 5 - 2.3-26.9 QB ARG 48 - HA LEU 373 far 2 97 3 - 5.8-28.5 HG2 ARG 78 - HA LEU 73 lone 0 100 33 1 5.0-13.7 HB2 ARG 108 - HA LEU 373 far 0 98 0 - 6.4-45.8 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 7.1-9.5 HB2 ARG 108 - HA LEU 73 far 0 98 0 - 7.5-23.5 HG3 PRO 109 - HA LEU 373 far 0 73 0 - 7.7-44.3 HB2 LEU 45 - HA LEU 373 far 0 89 0 - 7.9-41.3 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 8.6-19.0 QE MET 83 - HA LEU 373 far 0 100 0 - 9.0-15.2 QB ARG 48 - HA LEU 73 far 0 97 0 - 9.3-14.3 HG3 PRO 109 - HA LEU 73 far 0 73 0 - 9.5-22.7 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 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.0 753/3.0=91, 1900/3.0=89...(12) QD2 LEU 87 + HA LEU 73 OK 54 65 93 89 2.0-8.4 3134/1783=44...(15) QD2 LEU 87 - HA LEU 373 far 3 65 5 - 3.1-16.6 HG LEU 65 - HA LEU 73 far 0 100 0 - 9.5-15.2 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.5-11.8 QD2 LEU 68 - HA LEU 373 far 0 100 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.43: QD1 LEU 86 + HA LEU 73 OK 43 92 48 98 1.9-8.1 3061=92, 3068/1783=64...(6) QD1 LEU 86 - HA LEU 373 far 2 92 3 - 2.6-16.3 Violated in 16 structures by 1.87 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 7 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-3.0 3.0=100 HA PRO 98 - HB3 GLU 341 far 3 66 5 - 4.4-57.2 HA ARG 74 - HB3 GLU 341 far 2 91 3 - 5.3-37.6 HA ALA 102 - HB3 GLU 341 far 0 91 0 - 5.5-52.4 HD2 PRO 112 - HB3 ARG 374 far 0 100 0 - 7.2-47.3 HD2 PRO 112 - HB3 ARG 74 far 0 100 0 - 8.2-25.6 HA GLU 99 - HB3 GLU 341 far 0 85 0 - 8.8-56.6 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 2 out of 13 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 113 OK 21 75 33 86 4.6-5.9 3771/1.8=57, 549/4.1=44...(8) HA ARG 74 - HB3 GLU 81 far 4 86 5 - 4.7-13.9 HA ALA 102 - HB3 GLU 81 far 0 86 0 - 6.0-27.2 HD2 PRO 112 - HB2 ARG 374 far 0 100 0 - 6.0-46.8 HD2 PRO 112 - HB2 ARG 74 far 0 100 0 - 6.7-25.6 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.8-23.5 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 7.0-50.3 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 8.4-32.7 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 8.5-49.0 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 8.8-49.3 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 9.3-45.0 HA ARG 74 - HB3 GLU 113 far 0 75 0 - 9.7-30.1 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 1.8-4.3 4.3=93, 1265/2.1=89...(7) HD2 PRO 112 - QD ARG 74 far 0 100 0 - 5.8-24.7 HD2 PRO 112 - QD ARG 374 far 0 100 0 - 6.8-31.8 HA ALA 102 - QD ARG 374 far 0 99 0 - 7.7-29.0 HA ARG 74 - QD ARG 374 far 0 99 0 - 8.5-33.0 HA PHE 50 - QD ARG 374 far 0 100 0 - 9.5-25.5 Violated in 2 structures by 0.02 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.3 3.4=100 HD2 PRO 112 - QG ARG 374 far 0 100 0 - 5.1-32.2 HD2 PRO 112 - QG ARG 74 far 0 100 0 - 5.4-24.7 HA ARG 74 - HG LEU 345 far 0 58 0 - 6.8-39.4 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.3-13.9 HA ALA 102 - QG ARG 374 far 0 99 0 - 9.9-30.8 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 70 - QG ARG 74 poor 19 57 75 45 3.0-10.8 2610/4.2=31, 2688/4.4=16 HA MET 83 - QG ARG 74 far 9 90 10 - 3.3-10.9 HD2 PRO 109 - QG ARG 374 far 5 92 5 - 5.2-32.8 HD2 PRO 109 - QG ARG 74 far 0 92 0 - 6.2-24.7 HA MET 83 - HG LEU 345 far 0 49 0 - 8.3-43.8 Violated in 13 structures by 0.43 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 9 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 HD3 PRO 75 + QG ARG 74 OK 29 85 43 79 1.9-4.9 3.8/1265=33, 4.4=31...(8) HD2 ARG 44 - QG ARG 374 far 2 93 3 - 4.1-23.4 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 5.1-9.7 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 7.2-15.0 HD3 PRO 75 - HG LEU 345 far 0 44 0 - 7.4-41.0 QD ARG 74 - HG LEU 345 far 0 60 0 - 8.6-22.3 HD3 PRO 75 - QG ARG 374 far 0 85 0 - 9.4-31.3 QD ARG 74 - QG ARG 374 far 0 100 0 - 9.6-19.7 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 88 - QG ARG 374 far 5 100 5 - 3.9-26.6 QB GLN 107 - QG ARG 374 far 4 71 5 - 4.7-19.0 HG2 GLU 41 - HG LEU 45 far 3 57 5 - 2.0-10.5 HG2 GLU 41 - QG ARG 374 far 2 99 3 - 5.9-22.3 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 6.6-12.5 HB2 LEU 87 - QG ARG 374 far 0 100 0 - 6.7-26.4 QB GLN 107 - QG ARG 74 far 0 71 0 - 7.0-23.3 HB2 LEU 87 - HG LEU 45 far 0 60 0 - 8.0-16.5 HB VAL 88 - QG ARG 74 far 0 100 0 - 8.3-16.1 Violated in 18 structures by 1.73 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 7 assignments used, quality = 0.00: HB VAL 88 - QD ARG 374 far 5 98 5 - 5.3-25.7 QB GLN 107 - QD ARG 374 far 5 92 5 - 4.2-18.9 HG2 GLU 41 - QD ARG 374 far 2 100 3 - 5.1-21.9 QB GLN 107 - QD ARG 74 far 2 92 3 - 5.8-23.6 HB2 LEU 87 - QD ARG 74 far 0 95 0 - 7.0-12.6 HB2 LEU 87 - QD ARG 374 far 0 95 0 - 7.5-25.9 HB VAL 88 - QD ARG 74 far 0 98 0 - 7.9-16.3 Violated in 19 structures by 3.04 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QD ARG 74 poor 10 50 20 - 3.5-7.2 QB ALA 43 - QD ARG 74 far 0 78 0 - 6.3-13.1 QG ARG 66 - QD ARG 74 far 0 100 0 - 6.9-13.0 QB ALA 43 - QD ARG 374 far 0 78 0 - 7.6-06.1 HG LEU 45 - QD ARG 374 far 0 63 0 - 8.6-22.3 QB ALA 95 - QD ARG 374 far 0 71 0 - 9.0-07.8 QG ARG 74 - QD ARG 374 far 0 100 0 - 9.6-19.7 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 22 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 far 11 63 18 - 3.8-8.4 HG LEU 86 - QG ARG 74 far 5 100 5 - 3.6-15.2 QB ARG 48 - HG LEU 45 far 4 44 10 - 3.9-7.2 HB3 GLU 41 - HG LEU 45 far 4 58 8 - 3.2-9.2 QB ARG 48 - QG ARG 374 far 4 85 5 - 3.1-11.5 HG LEU 84 - QG ARG 74 far 0 89 0 - 5.8-15.3 HG LEU 87 - QG ARG 74 far 0 99 0 - 6.2-11.3 HG LEU 84 - QG ARG 374 far 0 89 0 - 6.3-29.1 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 6.3-21.6 HG3 PRO 112 - QG ARG 74 far 0 83 0 - 6.8-24.2 HG3 PRO 112 - QG ARG 374 far 0 83 0 - 6.9-30.9 QE MET 83 - HG LEU 345 far 0 31 0 - 7.2-18.4 HG LEU 86 - QG ARG 374 far 0 100 0 - 7.6-22.9 HG LEU 87 - QG ARG 374 far 0 99 0 - 8.5-27.6 HG LEU 86 - HG LEU 345 far 0 59 0 - 8.6-45.7 QE MET 83 - HG LEU 45 far 0 31 0 - 8.8-15.4 HB3 ARG 74 - HG LEU 345 far 0 59 0 - 8.9-37.5 QE MET 83 - QG ARG 374 far 0 63 0 - 8.9-06.9 HG LEU 87 - HG LEU 45 far 0 58 0 - 9.1-17.6 HG LEU 86 - HG LEU 45 far 0 59 0 - 9.4-18.3 QB ARG 48 - HG LEU 345 far 0 44 0 - 10.0-32.8 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 14 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 poor 12 60 20 - 3.3-7.0 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 4.8-14.0 HB3 PRO 112 - QG ARG 374 far 0 93 0 - 6.6-29.3 HB2 ARG 74 - HG LEU 345 far 0 60 0 - 7.2-37.9 HB3 PRO 112 - QG ARG 74 far 0 93 0 - 7.7-22.4 HB3 GLU 113 - QG ARG 74 far 0 100 0 - 7.8-28.7 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 7.8-27.2 HB2 LEU 65 - QG ARG 74 far 0 73 0 - 8.0-15.5 QB ARG 46 - QG ARG 374 far 0 100 0 - 8.1-11.9 HB3 GLU 81 - HG LEU 45 far 0 47 0 - 8.3-24.2 HB3 GLU 81 - HG LEU 345 far 0 47 0 - 8.9-50.6 HB2 LEU 93 - HG LEU 345 far 0 57 0 - 8.9-53.7 HB3 GLU 113 - QG ARG 374 far 0 100 0 - 9.2-35.0 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 11 assignments used, quality = 1.00: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 1.9-3.3 3.3=100 HD3 PRO 75 + HB3 ARG 74 OK 67 73 100 91 2.2-5.0 4.8=46, 1.8/2684=32...(10) HD2 ARG 70 - HB3 ARG 74 poor 17 68 25 - 3.3-11.6 HD2 ARG 44 - HB3 GLU 41 poor 15 74 20 - 3.5-8.5 HD2 ARG 44 - HB3 ARG 374 far 4 85 5 - 2.2-38.8 HD3 PRO 75 - HB3 GLU 341 far 3 63 5 - 4.1-39.6 QD ARG 74 - HB3 GLU 341 far 0 91 0 - 5.9-21.3 HD2 ARG 70 - HB3 GLU 341 far 0 58 0 - 7.2-36.2 HD2 ARG 44 - HB3 ARG 74 far 0 85 0 - 8.5-15.6 HD3 PRO 75 - HB3 ARG 374 far 0 73 0 - 9.3-46.4 QD ARG 74 - HB3 ARG 374 far 0 99 0 - 9.7-33.5 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 16 assignments used, quality = 0.98: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.5 3.3=100 HD3 PRO 75 + HB2 ARG 74 OK 53 60 100 88 2.0-5.1 4.8=52, 2662/1.8=32...(8) HA LEU 73 - HB2 ARG 74 poor 15 63 80 30 3.8-6.1 ~2669=16, 2648/1.8=7...(5) HD2 ARG 70 - HB2 ARG 74 poor 10 81 38 31 1.9-11.2 2606/4.1=24, 2592/4.8=9 HD3 PRO 75 - HB3 GLU 81 far 5 46 10 - 5.0-14.0 HD2 ARG 44 - HB2 ARG 374 far 4 73 5 - 3.3-38.9 HD2 ARG 44 - HB3 GLU 81 far 3 57 5 - 3.6-19.4 HA LEU 73 - HB3 GLU 81 far 2 48 5 - 4.4-13.3 QD ARG 74 - HB3 GLU 81 far 2 79 3 - 5.4-14.8 HD2 ARG 70 - HB3 GLU 381 far 2 63 3 - 5.0-43.3 HD2 ARG 70 - HB3 GLU 113 far 0 54 0 - 5.5-30.6 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 7.0-16.8 QD ARG 74 - HB3 GLU 381 far 0 79 0 - 7.1-25.7 QD ARG 74 - HB3 GLU 113 far 0 68 0 - 7.4-28.9 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 7.4-15.3 HD2 ARG 70 - HB3 GLU 413 far 0 54 0 - 8.9-51.3 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 21 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - HB2 ARG 74 poor 18 50 35 - 4.0-6.1 QG ARG 66 - HB3 GLU 113 poor 9 75 53 22 2.4-28.4 2417/3.0=6, ~185=4...(8) QG ARG 66 - HB3 GLU 381 far 4 85 5 - 3.5-33.3 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 4.8-14.0 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 5.5-14.3 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 5.6-31.8 QB ALA 43 - HB2 ARG 374 far 0 78 0 - 6.4-18.3 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 6.7-17.4 HG LEU 45 - HB2 ARG 374 far 0 63 0 - 7.2-37.9 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 7.5-13.5 QB ALA 43 - HB3 GLU 81 far 0 61 0 - 7.8-17.6 QG ARG 74 - HB3 GLU 113 far 0 75 0 - 7.8-28.7 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 7.8-27.2 HG LEU 45 - HB3 GLU 81 far 0 48 0 - 8.3-24.2 HG LEU 45 - HB3 GLU 381 far 0 48 0 - 8.9-50.6 QG ARG 74 - HB3 GLU 413 far 0 75 0 - 9.2-35.0 QB ALA 43 - HB3 GLU 381 far 0 61 0 - 9.8-21.4 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 13 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 4 54 8 - 3.2-9.2 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 5.7-6.5 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 6.3-21.6 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 6.6-13.8 QB ALA 43 - HB3 ARG 374 far 0 78 0 - 7.4-18.6 QB ALA 95 - HB3 GLU 341 far 0 61 0 - 7.5-28.0 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 8.2-14.1 HG LEU 45 - HB3 ARG 374 far 0 63 0 - 8.9-37.5 HG12 ILE 100 - HB3 GLU 341 far 0 88 0 - 9.2-52.8 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 12 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 GLU 341 far 3 54 5 - 3.0-53.9 HB3 GLU 81 - HB3 ARG 74 far 2 89 3 - 3.4-15.2 HB3 GLU 81 - HB3 GLU 41 far 0 78 0 - 4.6-23.9 HB3 GLU 81 - HB3 GLU 341 far 0 78 0 - 4.9-48.7 HB2 ARG 74 - HB3 GLU 341 far 0 93 0 - 5.3-35.7 HB2 LEU 93 - HB3 GLU 341 far 0 90 0 - 5.8-51.6 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.6-10.1 QB ARG 46 - HB3 ARG 374 far 0 100 0 - 9.2-24.6 HB3 ARG 103 - HB3 GLU 341 far 0 91 0 - 9.5-50.0 HB3 PRO 112 - HB3 ARG 374 far 0 93 0 - 9.6-44.1 HB3 PRO 112 - HB3 ARG 74 far 0 93 0 - 9.7-23.1 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 32 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 9 63 15 - 3.3-8.5 QE MET 83 - HB3 GLU 81 far 7 48 15 - 3.6-8.6 QB ARG 48 - HB2 ARG 374 far 4 85 5 - 3.0-25.3 HG LEU 86 - HB2 ARG 74 far 2 100 3 - 3.4-14.8 HB3 ARG 74 - HB3 GLU 81 far 2 85 3 - 3.4-15.2 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.3-10.0 HB3 GLU 41 - HB3 GLU 81 far 0 84 0 - 4.6-23.9 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.8-7.1 HB3 GLU 41 - HB3 GLU 381 far 0 84 0 - 4.9-48.7 HB3 GLU 41 - HB2 ARG 374 far 0 99 0 - 5.3-35.7 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 5.7-49.9 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 5.8-26.7 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 5.9-14.0 HG LEU 86 - HB2 ARG 374 far 0 100 0 - 6.2-37.7 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 6.4-17.1 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 6.5-44.2 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 6.6-14.6 QE MET 83 - HB3 GLU 113 far 0 40 0 - 6.8-20.3 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.2-22.7 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 7.6-12.9 QB ARG 48 - HB3 GLU 381 far 0 67 0 - 8.0-37.2 HG3 PRO 112 - HB2 ARG 374 far 0 83 0 - 8.0-45.6 QB ARG 48 - HB3 GLU 81 far 0 67 0 - 8.2-18.9 QE MET 83 - HB3 GLU 381 far 0 48 0 - 8.3-22.7 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 8.6-50.4 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 8.6-42.0 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 8.7-48.0 HG3 PRO 112 - HB2 ARG 74 far 0 83 0 - 8.7-25.1 QE MET 83 - HB2 ARG 374 far 0 63 0 - 9.1-18.6 HG LEU 87 - HB3 GLU 113 far 0 73 0 - 9.5-22.9 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 9.7-50.8 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 3 assignments used, quality = 0.00: H LEU 87 - QD ARG 74 far 2 73 3 - 6.4-13.1 H LEU 87 - QD ARG 374 far 0 73 0 - 6.9-24.8 H ARG 46 - QD ARG 374 far 0 100 0 - 8.5-23.7 Violated in 20 structures by 4.65 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.44: H LEU 73 + QD ARG 74 OK 44 89 83 60 2.2-7.4 289/5.2=53, ~2648=8...(4) H ARG 108 - QD ARG 374 far 12 99 13 - 2.3-33.7 H ARG 108 - QD ARG 74 far 12 99 13 - 3.5-23.9 H ARG 78 - QD ARG 74 poor 10 87 25 48 5.6-9.9 2672/3.3=31, 296/311=21 H CYS 49 - QD ARG 374 far 0 85 0 - 6.6-24.0 Violated in 12 structures by 0.64 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: H LEU 84 - HA ARG 74 far 0 98 0 - 5.7-12.6 H LEU 84 - HA ARG 374 far 0 98 0 - 7.2-41.8 H CYS 49 - HA ARG 374 far 0 60 0 - 8.2-41.9 H GLY 106 - HA ARG 374 far 0 97 0 - 8.5-44.5 H GLY 106 - HA ARG 74 far 0 97 0 - 10.0-26.7 Violated in 20 structures by 2.94 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 0 out of 5 assignments used, quality = 0.00: H TRP 72 - HA ARG 74 far 14 93 15 - 5.2-8.8 HZ2 TRP 72 - HA ARG 74 far 2 100 3 - 5.5-11.3 H GLU 67 - HA ARG 74 far 0 63 0 - 8.0-15.2 QE PHE 47 - HA ARG 374 far 0 98 0 - 8.2-25.3 QE PHE 47 - HA ARG 74 far 0 98 0 - 9.1-12.0 Violated in 20 structures by 1.86 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 1 out of 11 assignments used, quality = 0.21: H ARG 78 + HB3 ARG 74 OK 21 97 38 56 4.2-11.6 296/1012=35...(4) H ARG 108 - HB3 ARG 374 far 4 83 5 - 2.1-49.4 H ARG 108 - HB3 ARG 74 far 0 83 0 - 6.6-25.2 H LEU 84 - HB3 ARG 74 far 0 97 0 - 7.1-14.8 H CYS 49 - HB3 ARG 374 far 0 98 0 - 7.2-40.0 H GLY 106 - HB3 ARG 374 far 0 57 0 - 7.5-44.2 H LEU 84 - HB3 GLU 341 far 0 87 0 - 7.9-43.4 H ARG 78 - HB3 GLU 341 far 0 88 0 - 8.8-37.6 H ARG 108 - HB3 GLU 41 far 0 72 0 - 8.9-29.5 H GLY 106 - HB3 GLU 341 far 0 49 0 - 9.1-47.6 H LEU 84 - HB3 ARG 374 far 0 97 0 - 9.2-42.3 Violated in 20 structures by 2.71 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: H ARG 108 - QG ARG 374 far 14 97 15 - 3.4-34.0 H ARG 78 - QG ARG 74 far 10 100 10 - 4.2-10.4 H ARG 108 - QG ARG 74 far 2 97 3 - 4.7-24.2 H CYS 49 - HG LEU 45 far 1 60 3 - 4.9-9.6 H LEU 84 - QG ARG 74 far 0 83 0 - 6.0-12.7 H CYS 49 - QG ARG 374 far 0 100 0 - 6.2-24.7 H LEU 84 - QG ARG 374 far 0 83 0 - 8.0-27.6 Violated in 19 structures by 1.37 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 6 assignments used, quality = 0.00: H GLN 107 - QG ARG 374 far 7 87 8 - 5.6-31.5 H SER 111 - QG ARG 374 far 3 68 5 - 3.7-34.6 H SER 111 - QG ARG 74 lone 3 68 55 9 4.4-26.4 557/4.4=5, ~3732=3 H GLN 107 - QG ARG 74 far 0 87 0 - 7.8-25.0 HE21 GLN 107 - QG ARG 374 far 0 99 0 - 7.9-32.5 HE21 GLN 107 - QG ARG 74 far 0 99 0 - 9.6-25.1 Violated in 14 structures by 1.56 A. Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 1 out of 7 assignments used, quality = 0.99: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD2 PRO 75 poor 20 97 23 90 1.8-6.3 2653/3.8=35, 1270/4.8=32...(12) HD3 ARG 70 - HD2 PRO 75 poor 13 83 25 65 2.3-9.8 2605/313=24, 1.8/2592=16...(8) HD2 ARG 44 - HD2 PRO 375 far 2 100 3 - 4.6-42.7 HD3 PRO 75 - HD2 PRO 375 far 0 99 0 - 8.4-44.9 HD2 ARG 44 - HD2 PRO 75 far 0 100 0 - 8.7-14.7 QD ARG 74 - HD2 PRO 375 far 0 97 0 - 8.8-32.3 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.69: QG ARG 108 + HA PRO 75 OK 49 96 60 86 2.3-23.4 3632/3.6=56...(4) HB3 ARG 78 + HA PRO 75 OK 39 96 58 72 2.8-9.4 1645/1643=44...(3) QG ARG 108 - HA PRO 375 far 14 96 15 - 2.2-29.5 ?HB3 LEU 73 - HA PRO 75 poor 11 57 20 - 5.3-8.1 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.7-12.2 Violated in 10 structures by 0.76 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 2 out of 11 assignments used, quality = 0.87: HB3 ARG 74 + HD3 PRO 75 OK 70 76 100 92 2.2-5.0 4.8=46, 2684/1.8=42...(10) HG LEU 84 + HD3 PRO 75 OK 55 100 60 92 2.4-17.8 2.1/8315=60, ~3006=43...(6) HG LEU 86 - HD3 PRO 75 far 5 92 5 - 2.1-15.0 HB3 GLU 41 - HD3 PRO 375 far 4 71 5 - 4.1-39.6 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 5.3-14.3 HG LEU 84 - HD3 PRO 375 far 0 100 0 - 5.7-41.9 HG3 PRO 112 - HD3 PRO 75 far 0 100 0 - 6.2-25.5 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 7.3-42.4 HG3 PRO 112 - HD3 PRO 375 far 0 100 0 - 7.9-42.9 HB3 ARG 74 - HD3 PRO 375 far 0 76 0 - 9.3-46.4 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 9.9-41.4 Violated in 8 structures by 0.26 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 6 assignments used, quality = 0.72: QG ARG 108 + HD3 PRO 75 OK 60 100 60 100 2.2-21.7 3632/1.8=78, 3.4/2690=64...(10) ?HB3 LEU 73 + HD3 PRO 75 OK 30 58 88 59 2.4-7.6 997/2704=34, 2682/1.8=23...(4) HG3 ARG 70 - HD3 PRO 75 poor 20 100 23 88 3.6-11.7 2572/8315=49...(7) QG ARG 108 - HD3 PRO 375 far 7 100 8 - 4.0-30.6 HB2 ARG 44 - HD3 PRO 375 far 3 60 5 - 3.8-42.2 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 5.9-10.9 Violated in 4 structures by 0.23 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.96: HB2 LEU 73 + HD3 PRO 75 OK 91 95 98 99 1.3-5.9 1.8/2681=73, ~3264=69...(11) ?HB3 LEU 73 + HD3 PRO 75 OK 55 91 95 64 2.4-7.6 998/2704=39, 752/2703=23...(5) Violated in 2 structures by 0.06 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.87: QD1 LEU 84 + HD3 PRO 75 OK 75 100 75 100 1.5-13.8 3006/1.8=78, 8315=72...(13) ?HB3 LEU 73 + HD3 PRO 75 OK 51 95 78 69 2.4-7.6 2683/1.8=37...(7) QD1 LEU 87 - HD3 PRO 75 far 10 100 10 - 4.1-11.1 QD1 LEU 84 - HD3 PRO 375 far 5 100 5 - 3.7-17.6 QD2 LEU 45 - HD3 PRO 375 far 2 92 3 - 5.1-18.5 QD2 LEU 89 - HD3 PRO 375 far 0 99 0 - 5.6-25.4 QD2 LEU 89 - HD3 PRO 75 far 0 99 0 - 8.0-19.2 QD1 LEU 87 - HD3 PRO 375 far 0 100 0 - 8.1-18.6 QD1 LEU 65 - HD3 PRO 75 far 0 98 0 - 9.0-14.8 Violated in 6 structures by 0.22 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 9 assignments used, quality = 0.90: ?HB3 LEU 73 + HD3 PRO 75 OK 90 100 95 95 2.4-7.6 999/2704=86, 753/2703=27...(7) QG1 VAL 88 - HD3 PRO 375 far 0 68 0 - 6.6-20.3 QD1 LEU 93 - HD3 PRO 75 far 0 100 0 - 6.7-18.0 QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 7.3-18.2 QD2 LEU 118 - HD3 PRO 75 far 0 87 0 - 7.4-21.2 QD1 LEU 118 - HD3 PRO 75 far 0 100 0 - 7.8-23.2 QD1 LEU 118 - HD3 PRO 375 far 0 100 0 - 8.3-22.7 QD2 LEU 118 - HD3 PRO 375 far 0 87 0 - 8.6-21.5 QD1 LEU 93 - HD3 PRO 375 far 0 100 0 - 8.9-23.7 Violated in 3 structures by 0.22 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 3 out of 7 assignments used, quality = 0.78: QG ARG 108 + HD2 PRO 75 OK 60 100 60 100 1.7-23.0 3632=99, 2.5/3638=82...(15) ?HB3 LEU 73 + HD2 PRO 75 OK 27 58 78 60 1.3-7.6 997/313=36, 2678/1.8=26...(5) HG3 ARG 70 + HD2 PRO 75 OK 25 100 28 92 3.1-10.1 2572/3006=55...(7) QG ARG 108 - HD2 PRO 375 far 10 100 10 - 2.8-32.0 HB3 ARG 78 - HD2 PRO 75 far 5 100 5 - 5.6-10.9 HB2 ARG 44 - HD2 PRO 375 far 3 60 5 - 4.6-42.7 HB3 LEU 68 - HD2 PRO 75 far 0 90 0 - 9.8-15.4 Violated in 3 structures by 0.09 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 2 out of 9 assignments used, quality = 0.91: QD1 LEU 84 + HD2 PRO 75 OK 79 93 85 100 1.6-12.5 3006=87, 8315/1.8=65...(12) ?HB3 LEU 73 + HD2 PRO 75 OK 57 96 78 77 1.3-7.6 2680/1.8=38, 1003/313=31...(8) QD1 LEU 84 - HD2 PRO 375 far 9 93 10 - 4.7-18.9 QD1 LEU 87 - HD2 PRO 75 far 7 93 8 - 5.2-9.9 QD2 LEU 89 - HD2 PRO 375 far 2 90 3 - 5.0-25.8 QD2 LEU 45 - HD2 PRO 375 far 0 73 0 - 6.5-19.4 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 6.9-18.8 QD1 LEU 65 - HD2 PRO 75 far 0 100 0 - 8.7-14.9 QD2 LEU 89 - HD2 PRO 75 far 0 90 0 - 8.9-18.1 Violated in 3 structures by 0.21 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 2 out of 10 assignments used, quality = 0.86: HB3 ARG 74 + HD2 PRO 75 OK 72 76 100 95 1.6-5.1 4.8=50, 4.1/313=47...(10) HG LEU 84 + HD2 PRO 75 OK 50 100 53 95 2.5-16.2 2.1/3006=69, ~8315=40...(6) HG LEU 86 - HD2 PRO 75 far 5 92 5 - 3.5-13.6 HB3 GLU 41 - HD2 PRO 375 far 4 71 5 - 4.9-39.4 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 5.8-41.6 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 5.8-42.9 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 6.1-13.0 HG3 PRO 112 - HD2 PRO 75 far 0 100 0 - 6.4-25.1 HG3 PRO 112 - HD2 PRO 375 far 0 100 0 - 8.3-44.5 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 9.4-41.4 Violated in 11 structures by 0.32 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 11 assignments used, quality = 0.99: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB GLU 76 + HD2 PRO 75 OK 48 100 58 84 3.8-6.7 3.4/310=38, 4.0/304=23...(9) QB ARG 70 - HD2 PRO 75 poor 20 89 23 - 2.8-9.2 QB GLN 82 - HD2 PRO 75 far 5 100 5 - 3.8-12.3 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 5.1-12.9 HB2 PRO 109 - HD2 PRO 375 far 0 100 0 - 6.3-49.0 HB2 PRO 109 - HD2 PRO 75 far 0 100 0 - 6.8-28.0 QG PRO 75 - HD2 PRO 375 far 0 98 0 - 7.7-29.1 HB2 GLU 113 - HD2 PRO 375 far 0 81 0 - 9.2-47.7 HB2 GLU 113 - HD2 PRO 75 far 0 81 0 - 9.3-28.9 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 9.3-26.5 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 15 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 QB GLU 85 - HD2 PRO 75 far 3 57 5 - 4.9-13.9 HG2 PRO 109 - HD2 PRO 375 far 0 95 0 - 5.4-46.7 HB2 PRO 112 - HD2 PRO 75 far 0 100 0 - 6.2-24.0 HG2 PRO 109 - HD2 PRO 75 far 0 95 0 - 6.7-25.8 QB GLU 114 - HD2 PRO 75 far 0 81 0 - 6.9-27.2 QB GLN 105 - HD2 PRO 75 far 0 100 0 - 7.0-24.4 QB GLU 85 - HD2 PRO 375 far 0 57 0 - 7.3-30.4 QB GLU 114 - HD2 PRO 375 far 0 81 0 - 7.4-34.3 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 7.6-27.8 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 8.3-21.2 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 8.9-13.3 QB GLN 105 - HD2 PRO 375 far 0 100 0 - 9.1-30.8 HG3 PRO 40 - HD2 PRO 375 far 0 87 0 - 9.4-38.9 HB2 PRO 112 - HD2 PRO 375 far 0 100 0 - 9.6-43.6 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 2 out of 3 assignments used, quality = 0.48: HD3 PRO 109 + HD2 PRO 75 OK 31 83 43 89 4.0-25.7 3.8/2691=58, 4.8/3632=39...(5) HA ARG 70 + HD2 PRO 75 OK 24 100 25 96 2.0-7.9 2996/3006=62, 314/313=59...(9) HD3 PRO 109 - HD2 PRO 375 far 4 83 5 - 4.9-46.3 Violated in 11 structures by 0.91 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.23: HA ARG 70 + HD3 PRO 75 OK 23 99 25 94 3.4-8.8 2996/8315=54...(9) HD3 PRO 109 - HD3 PRO 75 poor 19 71 33 84 4.2-24.2 3.8/2690=54, 2687/1.8=42...(4) HD3 PRO 109 - HD3 PRO 375 far 0 71 0 - 6.5-44.8 Violated in 18 structures by 2.12 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 10 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 105 - HD3 PRO 75 far 0 63 0 - 5.1-24.8 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.6-10.6 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 5.9-10.6 HB3 SER 111 - HD3 PRO 375 far 0 99 0 - 5.9-46.1 HA PRO 112 - HD3 PRO 75 far 0 78 0 - 6.1-24.1 HB3 SER 111 - HD3 PRO 75 far 0 99 0 - 6.5-26.8 HA PRO 112 - HD3 PRO 375 far 0 78 0 - 7.6-43.1 HD2 PRO 75 - HD3 PRO 375 far 0 100 0 - 8.4-44.9 HA GLN 105 - HD3 PRO 375 far 0 63 0 - 9.5-45.1 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.54: HA ARG 108 + HD3 PRO 75 OK 54 98 55 100 2.5-24.1 2691/1.8=77, 3620=67...(12) HA ARG 108 - HD3 PRO 375 far 10 98 10 - 4.0-45.2 HA3 GLY 110 - HD3 PRO 75 far 7 68 10 - 3.9-28.4 HB2 SER 111 - HD3 PRO 375 far 5 100 5 - 4.8-47.2 HA3 GLY 110 - HD3 PRO 375 far 3 68 5 - 4.9-49.8 HB2 SER 111 - HD3 PRO 75 far 0 100 0 - 5.6-25.9 HA GLN 107 - HD3 PRO 75 far 0 81 0 - 5.8-25.0 HA GLN 107 - HD3 PRO 375 far 0 81 0 - 7.9-44.6 Violated in 10 structures by 5.61 A. Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.44: HA ARG 108 + HD2 PRO 75 OK 44 98 45 100 1.9-25.6 2690/1.8=70, 3660/313=47...(13) HA3 GLY 110 - HD2 PRO 75 far 12 68 18 - 4.1-30.0 HA ARG 108 - HD2 PRO 375 far 7 98 8 - 2.2-46.8 HB2 SER 111 - HD2 PRO 375 far 5 100 5 - 5.1-48.8 HA3 GLY 110 - HD2 PRO 375 far 2 68 3 - 5.0-51.4 HA GLN 107 - HD2 PRO 75 far 0 81 0 - 5.4-23.9 HB2 SER 111 - HD2 PRO 75 far 0 100 0 - 5.9-26.2 HA GLN 107 - HD2 PRO 375 far 0 81 0 - 6.8-45.4 Violated in 11 structures by 5.69 A. Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 - HA PRO 75 far 5 100 5 - 2.4-14.2 HB3 PRO 109 - HA PRO 375 far 0 89 0 - 7.4-46.4 QB ARG 66 - HA PRO 75 far 0 99 0 - 8.1-12.4 HB2 LYS 80 - HA PRO 375 far 0 100 0 - 8.6-44.2 Violated in 19 structures by 2.96 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 1 out of 10 assignments used, quality = 0.30: HB3 ARG 74 + HA PRO 75 OK 30 99 43 72 3.9-5.4 1012/3.6=34...(6) HG LEU 84 - HA PRO 75 poor 20 95 28 76 3.6-17.8 2.1/3007=48, ~2697=27...(5) HG LEU 86 - HA PRO 75 far 5 100 5 - 3.7-14.2 HG LEU 86 - HA PRO 375 far 0 100 0 - 6.5-41.9 HG LEU 87 - HA PRO 75 far 0 100 0 - 6.7-15.0 HG LEU 84 - HA PRO 375 far 0 95 0 - 7.0-41.5 HB3 GLU 41 - HA PRO 375 far 0 97 0 - 7.7-39.7 QB ARG 48 - HA PRO 375 far 0 76 0 - 8.1-29.3 HG3 PRO 112 - HA PRO 75 far 0 90 0 - 9.3-26.8 HG LEU 87 - HA PRO 375 far 0 100 0 - 9.8-40.9 Violated in 20 structures by 1.48 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 11 assignments used, quality = 0.70: QG2 VAL 77 + HA PRO 75 OK 70 95 88 85 2.8-6.7 1741/3.6=45...(8) QG1 VAL 77 - HA PRO 75 far 12 100 13 - 4.1-7.7 ?HB3 LEU 73 - HA PRO 75 far 5 100 5 - 5.3-8.1 QD2 LEU 86 - HA PRO 75 far 5 98 5 - 3.2-13.4 QD2 LEU 86 - HA PRO 375 far 2 98 3 - 5.4-18.2 QQG VAL 104 - HA PRO 375 far 0 65 0 - 6.6-08.6 QQG VAL 104 - HA PRO 75 far 0 65 0 - 6.9-17.6 QD2 LEU 118 - HA PRO 375 far 0 90 0 - 8.9-21.8 QG1 VAL 88 - HA PRO 375 far 0 99 0 - 9.3-20.6 QG1 VAL 88 - HA PRO 75 far 0 99 0 - 9.4-19.4 QD2 LEU 118 - HA PRO 75 far 0 90 0 - 9.6-23.1 Violated in 6 structures by 0.32 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.78: QD1 LEU 84 + HA PRO 75 OK 78 98 80 100 2.7-14.0 3007=84, 2697/2.2=68...(8) ?HB3 LEU 73 - HA PRO 75 poor 16 96 23 75 5.3-8.1 2683/3.6=35, 2680/3.6=35...(5) QD1 LEU 84 - HA PRO 375 far 5 98 5 - 5.0-17.1 QD2 LEU 89 - HA PRO 375 far 2 97 3 - 4.3-25.9 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 6.5-11.8 QD2 LEU 45 - HA PRO 375 far 0 85 0 - 7.6-19.2 QD2 LEU 89 - HA PRO 75 far 0 97 0 - 7.9-20.9 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 9.0-19.1 Violated in 9 structures by 0.95 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 6 assignments used, quality = 0.27: HB2 LYS 80 + QB PRO 75 OK 27 100 48 57 1.8-13.1 289/2879=27...(4) HB3 PRO 109 - QB PRO 375 far 0 89 0 - 4.9-30.1 QB ARG 66 - QB PRO 75 far 0 99 0 - 6.7-11.6 HB2 LYS 80 - QB PRO 375 far 0 100 0 - 7.4-30.2 HB3 PRO 109 - QB PRO 75 far 0 89 0 - 7.5-26.4 QB ARG 66 - QB PRO 375 far 0 99 0 - 9.8-13.1 Violated in 18 structures by 2.20 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.80: QD1 LEU 84 + QB PRO 75 OK 80 98 83 99 2.3-13.1 3006/2.9=63, 3007/2.2=61...(9) ?HB3 LEU 73 - QB PRO 75 poor 17 96 28 64 4.2-8.8 2680/2.9=35, 2683/2.9=35 QD1 LEU 84 - QB PRO 375 far 5 98 5 - 5.1-05.4 QD2 LEU 89 - QB PRO 375 far 5 97 5 - 2.7-13.5 QD1 LEU 87 - QB PRO 75 far 2 98 3 - 4.8-11.2 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 6.8-07.5 QD2 LEU 45 - QB PRO 375 far 0 85 0 - 7.1-07.4 QD2 LEU 89 - QB PRO 75 far 0 97 0 - 7.2-18.8 QD1 LEU 65 - QB PRO 75 far 0 100 0 - 9.0-15.4 QD1 LEU 65 - QB PRO 375 far 0 100 0 - 10.0-08.9 Violated in 9 structures by 0.81 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 - HG LEU 93 far 2 73 3 - 5.3-12.6 HA GLN 107 - QG PRO 75 lone 1 78 40 3 3.0-21.1 3.0/1234=2 HA GLN 107 - QG PRO 375 far 0 78 0 - 6.9-31.0 HA PRO 75 - QG PRO 375 far 0 100 0 - 8.4-26.6 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 1 out of 21 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 105 - HG LEU 93 poor 12 58 20 - 3.9-7.9 HA PRO 112 - HG LEU 93 far 5 73 8 - 4.7-12.6 HB3 SER 79 - QG PRO 75 far 5 100 5 - 3.8-9.9 HB3 SER 111 - QG PRO 375 far 5 99 5 - 3.8-30.2 HA GLN 71 - QG PRO 75 far 4 76 5 - 3.5-11.4 HB3 SER 111 - QG PRO 75 far 2 99 3 - 4.8-24.8 HA PHE 92 - HG LEU 93 far 2 94 3 - 5.0-7.4 HA GLN 105 - QG PRO 75 lone 0 63 35 1 3.4-22.3 HA PRO 112 - QG PRO 375 far 0 78 0 - 5.6-28.8 HA ILE 100 - HG LEU 93 far 0 94 0 - 5.6-9.9 HA PRO 112 - QG PRO 75 far 0 78 0 - 5.8-22.3 HB3 SER 111 - HG LEU 93 far 0 95 0 - 6.6-16.9 HA GLN 105 - QG PRO 375 far 0 63 0 - 7.3-31.0 HD2 PRO 75 - QG PRO 375 far 0 100 0 - 7.7-29.1 HA PRO 112 - HG LEU 393 far 0 73 0 - 7.9-52.0 HA PHE 92 - HG LEU 393 far 0 94 0 - 8.0-57.7 HB3 SER 79 - HG LEU 93 far 0 96 0 - 8.7-22.9 HA ILE 100 - HG LEU 393 far 0 94 0 - 9.2-61.0 QA GLY 121 - HG LEU 93 far 0 66 0 - 9.7-15.8 HA ILE 100 - QG PRO 75 far 0 98 0 - 10.0-25.1 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 8 assignments used, quality = 0.98: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-3.5 2.9=100 QD ARG 74 + QB PRO 75 OK 28 99 33 86 3.2-7.6 ~2693=29, ~2684=22...(10) HD3 ARG 70 - QB PRO 75 far 9 71 13 - 3.7-9.7 HD2 ARG 44 - QB PRO 375 far 2 99 3 - 5.4-29.1 QD ARG 74 - QB PRO 375 far 0 99 0 - 6.5-15.6 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 6.5-26.3 HD3 ARG 70 - QB PRO 375 far 0 71 0 - 8.3-30.3 HD2 ARG 44 - QB PRO 75 far 0 99 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 1 out of 13 assignments used, quality = 0.99: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 QD ARG 74 - QG PRO 75 poor 19 97 23 85 3.4-7.0 5.2/995=25, ~2684=22...(11) HD3 ARG 70 - QG PRO 75 far 12 83 15 - 1.8-8.7 HD2 ARG 44 - QG PRO 375 far 2 100 3 - 4.5-28.9 HD2 ARG 44 - HG LEU 393 far 2 97 3 - 5.0-52.7 HD3 PRO 75 - QG PRO 375 far 0 99 0 - 6.5-27.7 QD ARG 74 - QG PRO 375 far 0 97 0 - 6.9-16.7 HD3 ARG 70 - QG PRO 375 far 0 83 0 - 9.3-31.5 HD2 ARG 44 - HG LEU 93 far 0 97 0 - 9.3-17.7 HD2 ARG 44 - QG PRO 75 far 0 100 0 - 9.4-15.1 QD ARG 74 - HG LEU 393 far 0 92 0 - 9.4-26.3 QD ARG 74 - HG LEU 93 far 0 92 0 - 9.6-21.3 HD3 PRO 75 - HG LEU 93 far 0 96 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 2 out of 4 assignments used, quality = 0.86: H LEU 73 + HD3 PRO 75 OK 76 100 78 98 3.6-8.0 290/2704=76, 4.0/2681=57...(7) H ARG 108 + HD3 PRO 75 OK 42 76 55 100 4.8-22.9 3.0/2690=87, ~2691=64...(7) H ARG 108 - HD3 PRO 375 far 8 76 10 - 5.8-46.2 H VAL 104 - HD3 PRO 75 far 0 63 0 - 9.3-25.7 Violated in 13 structures by 0.35 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 1.9-4.7 313/1.8=89, 4.8=63...(15) H ARG 48 - HD3 PRO 375 far 0 87 0 - 8.1-42.7 Violated in 2 structures by 0.04 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 2.7-5.3 310/1.8=93, 292/2704=61...(12) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 1.5-4.7 313=100, 2704/1.8=76...(17) H ARG 48 - HD2 PRO 375 far 0 87 0 - 9.1-42.7 Violated in 3 structures by 0.06 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.59: H ARG 108 + HD2 PRO 75 OK 36 76 48 100 4.0-24.4 3.0/2691=84, 500=61...(10) H LEU 73 + HD2 PRO 75 OK 36 100 38 96 2.4-7.6 290/313=79, 2703/1.8=47...(7) H ARG 108 - HD2 PRO 375 far 4 76 5 - 4.4-47.8 H VAL 104 - HD2 PRO 75 far 0 63 0 - 9.9-24.1 Violated in 6 structures by 0.43 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.74: H ARG 78 + HA PRO 75 OK 62 83 83 90 2.7-7.3 1738/2694=54, 296/3.6=46...(7) H LEU 84 + HA PRO 75 OK 32 100 40 80 4.5-15.1 3025/3007=50...(3) H GLY 106 - HA PRO 75 far 0 83 0 - 8.1-27.7 H LEU 84 - HA PRO 375 far 0 100 0 - 8.3-41.7 Violated in 4 structures by 0.25 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 2.4-3.6 3.6=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 5 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 1.9-4.4 3294/2.1=61, 3300/2.1=58...(14) H LEU 93 - HG LEU 393 far 0 97 0 - 5.6-58.1 H LEU 45 - QG PRO 375 far 0 71 0 - 6.9-27.4 H LEU 62 - HG LEU 393 far 0 85 0 - 7.9-54.5 H LEU 62 - HG LEU 93 far 0 85 0 - 9.4-16.5 Violated in 9 structures by 0.17 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QG PRO 75 OK 100 100 100 100 1.9-4.6 4.7=100 H GLU 76 - HG LEU 393 far 0 97 0 - 8.8-46.9 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 3 out of 14 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 93 95 100 98 2.0-3.2 3.2=70, 3.2/424=31...(20) QD1 LEU 122 + HG13 ILE 100 OK 34 87 73 55 1.8-6.0 4013/1.8=17, 4005/424=15...(13) QD2 LEU 122 - HG13 ILE 100 poor 17 85 20 - 1.8-7.2 QQG VAL 104 - HG13 ILE 100 far 9 92 10 - 4.3-8.4 QD1 LEU 122 - HG13 ILE 400 far 9 87 10 - 2.2-39.2 QD1 ILE 100 - HG13 ILE 400 far 5 99 5 - 3.3-38.9 QG2 ILE 100 - HG13 ILE 400 far 5 95 5 - 3.6-36.0 QD2 LEU 122 - HG13 ILE 400 far 2 85 3 - 1.8-41.0 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 5.0-9.8 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 5.4-18.3 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 7.0-32.6 QG1 VAL 88 - HG13 ILE 100 far 0 83 0 - 7.6-13.1 QD2 LEU 86 - HG13 ILE 400 far 0 100 0 - 9.7-29.1 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 2 out of 6 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 OK 28 99 50 56 2.2-6.6 1879/2730=15...(12) HB3 LEU 122 - QD1 ILE 400 far 5 99 5 - 3.9-40.8 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 4.7-38.9 QG ARG 66 - QD1 ILE 100 far 0 90 0 - 8.5-18.7 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 9.8-09.1 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG13 ILE 100 - QD1 ILE 400 far 5 99 5 - 3.3-38.9 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 4 assignments used, quality = 0.00: QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 4.8-10.1 QD1 LEU 65 - QD1 ILE 400 far 0 98 0 - 7.2-10.3 QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 8.1-11.6 QD2 LEU 89 - QD1 ILE 400 far 0 71 0 - 8.5-15.1 Violated in 20 structures by 5.21 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 1 out of 14 assignments used, quality = 0.74: QB GLU 99 + QD1 ILE 100 OK 74 85 95 92 1.8-4.3 ~3477=27, ~2230=25...(14) HB3 PRO 58 - QD1 ILE 100 poor 14 97 25 59 3.7-11.5 232/3485=17, 245/3486=15...(9) QB GLU 99 - QD1 ILE 400 far 11 85 13 - 2.8-27.5 HB3 PRO 58 - QD1 ILE 400 far 5 97 5 - 2.0-37.2 HG3 GLN 101 - QD1 ILE 100 far 5 96 5 - 3.7-8.6 HB2 GLN 101 - QD1 ILE 100 far 2 99 3 - 4.2-7.4 HG3 GLN 101 - QD1 ILE 400 far 0 96 0 - 5.4-39.7 HB2 GLN 101 - QD1 ILE 400 far 0 99 0 - 6.1-38.3 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 6.6-11.7 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 7.3-9.1 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 8.0-13.5 HB2 GLU 41 - QD1 ILE 400 far 0 95 0 - 8.4-28.1 QB GLN 105 - QD1 ILE 400 far 0 57 0 - 8.5-20.6 HB2 GLU 125 - QD1 ILE 400 far 0 99 0 - 9.3-41.3 Violated in 4 structures by 0.10 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 13 assignments used, quality = 0.93: HG2 PRO 97 + QD1 ILE 100 OK 88 97 90 100 1.7-6.5 3386/2.1=50, 2.3/2727=40...(30) HB VAL 119 + QD1 ILE 100 OK 42 73 75 77 1.9-9.7 3.0/2730=36, ~3953=32...(9) HG2 PRO 97 - QD1 ILE 400 far 15 97 15 - 3.2-41.6 HB VAL 119 - QD1 ILE 400 far 2 73 3 - 1.8-38.3 HB2 LEU 89 - QD1 ILE 100 far 0 63 0 - 5.2-12.9 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 6.5-10.9 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.0-13.0 HG2 GLU 41 - QD1 ILE 400 far 0 78 0 - 7.2-26.4 HB VAL 88 - QD1 ILE 100 far 0 60 0 - 8.7-14.7 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 9.0-26.3 HB2 LEU 89 - QD1 ILE 400 far 0 63 0 - 9.4-35.4 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 9.6-14.8 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 9.6-18.0 Violated in 3 structures by 0.12 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.90: HB2 PRO 97 + QD1 ILE 100 OK 90 97 93 100 2.0-6.9 3395/2.1=66, 3393/3.2=65...(28) HB2 PRO 97 - QD1 ILE 400 far 15 97 15 - 1.9-42.9 Violated in 3 structures by 0.16 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.92: HD3 PRO 97 + QD1 ILE 100 OK 82 100 83 100 1.9-7.3 1.8/2731=44, 2.3/2726=42...(30) QD ARG 103 + QD1 ILE 100 OK 54 99 68 80 2.1-5.6 3551/2732=24, 3546=22...(16) HD3 PRO 97 - QD1 ILE 400 far 12 100 13 - 3.2-40.0 QD ARG 103 - QD1 ILE 400 far 5 99 5 - 3.0-23.0 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.9-12.0 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 7.1-27.4 Violated in 15 structures by 0.27 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.71: QD ARG 123 + QD1 ILE 100 OK 71 100 90 79 2.1-9.4 4040/3485=30, 4026=26...(11) QD ARG 123 - QD1 ILE 400 far 5 100 5 - 2.2-26.1 Violated in 9 structures by 0.62 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.78: HA VAL 119 + QD1 ILE 100 OK 78 92 88 97 1.6-8.1 ~3953=42, 3948/3472=40...(16) HA VAL 119 - QD1 ILE 400 far 9 92 10 - 2.2-38.5 Violated in 4 structures by 0.53 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 16 assignments used, quality = 0.89: HD2 PRO 97 + QD1 ILE 100 OK 82 100 83 100 2.6-7.1 3375/2.1=51, 1.8/2728=48...(30) HD3 PRO 98 + QD1 ILE 100 OK 37 85 53 83 3.7-9.0 2.3/8116=61, 4.2/2727=32...(8) HD2 PRO 97 - QD1 ILE 400 far 10 100 10 - 2.9-41.1 HD3 PRO 98 - QD1 ILE 400 far 8 85 10 - 2.1-44.3 HD3 PRO 58 - QD1 ILE 400 far 5 100 5 - 3.2-37.4 HD3 PRO 58 - QD1 ILE 100 far 2 100 3 - 4.9-12.1 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 5.3-9.3 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 5.8-40.8 HA3 GLY 94 - QD1 ILE 400 far 0 63 0 - 6.1-39.8 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 6.5-14.3 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 6.8-11.0 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 7.0-11.7 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 8.0-34.2 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 8.6-14.4 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 9.1-16.3 HD2 PRO 40 - QD1 ILE 400 far 0 60 0 - 9.1-24.5 Violated in 14 structures by 0.58 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 1.8-3.3 4.1=61, 424/2.1=60...(25) HA ILE 100 - QD1 ILE 400 far 5 99 5 - 3.3-39.1 HA GLU 90 - QD1 ILE 100 far 0 85 0 - 5.5-13.5 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 7.4-11.9 HA GLU 90 - QD1 ILE 400 far 0 85 0 - 8.7-37.1 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.2-3.8 424=93, 2732/2.1=76...(20) HA ILE 100 - HG13 ILE 400 far 7 93 8 - 2.3-65.0 HA GLU 90 - HG13 ILE 100 far 0 95 0 - 6.6-15.0 HA GLU 90 - HG13 ILE 400 far 0 95 0 - 10.0-62.8 Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.7-2.9 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 2.6-4.5 1005=97, 1011/1.8=90...(10) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.0-2.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.3-4.5 1011=99, 1005/1.8=90...(9) 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 10 assignments used, quality = 0.98: HG3 GLU 76 + HA GLU 76 OK 98 100 100 98 2.5-4.0 1.8/2744=69, 2747=63...(8) QB GLN 107 - HA GLU 76 far 7 97 8 - 4.4-27.1 HB2 LEU 89 - HA GLU 376 far 4 78 5 - 3.4-46.6 HG3 GLU 85 - HA GLU 376 far 2 60 3 - 4.3-47.1 HG3 GLU 114 - HA GLU 76 far 0 87 0 - 6.0-34.2 QB GLN 107 - HA GLU 376 far 0 97 0 - 6.2-32.9 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 7.0-26.2 HG3 GLU 85 - HA GLU 76 far 0 60 0 - 7.1-16.6 HG3 GLU 114 - HA GLU 376 far 0 87 0 - 7.6-51.8 HB2 LEU 89 - HA GLU 76 far 0 78 0 - 8.9-21.3 Violated in 10 structures by 0.18 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 2.6-3.8 2748=88, 1.8/2743=75...(9) HG2 GLU 85 - HA GLU 376 far 2 100 3 - 3.8-47.2 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 5.0-13.6 HG2 GLU 114 - HA GLU 76 far 0 100 0 - 5.9-33.1 QG GLN 105 - HA GLU 376 far 0 99 0 - 6.3-33.6 HG2 GLU 85 - HA GLU 76 far 0 100 0 - 6.5-16.8 HG2 GLU 114 - HA GLU 376 far 0 100 0 - 7.8-51.3 QG GLN 105 - HA GLU 76 far 0 99 0 - 8.4-28.3 Violated in 15 structures by 0.15 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 12 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 - QB GLU 376 far 5 97 5 - 3.9-19.0 HB2 LEU 89 - QB GLU 376 far 4 78 5 - 4.4-29.6 HG2 PRO 40 - QB GLU 76 far 2 81 3 - 4.5-22.5 QB GLN 107 - QB GLU 76 lone 0 97 25 0 3.4-24.5 HG3 GLU 85 - QB GLU 376 far 0 60 0 - 5.5-30.4 HG3 GLU 85 - QB GLU 76 far 0 60 0 - 5.5-16.0 HG3 GLU 114 - QB GLU 76 far 0 87 0 - 5.8-29.8 HG3 GLU 114 - QB GLU 376 far 0 87 0 - 6.6-37.0 HG2 GLU 41 - QB GLU 376 far 0 63 0 - 7.7-23.2 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 8.4-25.2 HB2 LEU 89 - QB GLU 76 far 0 78 0 - 9.6-18.7 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 9 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 81 - QB GLU 76 far 4 73 5 - 4.0-13.8 QG GLN 105 - QB GLU 376 far 2 99 3 - 4.9-18.5 HG2 GLU 85 - QB GLU 376 far 0 100 0 - 5.2-30.4 HG2 GLU 114 - QB GLU 76 far 0 100 0 - 5.8-29.4 HG2 GLU 85 - QB GLU 76 far 0 100 0 - 6.5-14.9 HG2 GLU 114 - QB GLU 376 far 0 100 0 - 6.8-36.6 QG GLN 105 - QB GLU 76 far 0 99 0 - 8.3-26.0 HG2 GLN 101 - QB GLU 376 far 0 85 0 - 9.0-33.2 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 7 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.5-4.0 2743=100, 2744/1.8=86...(8) HA LEU 118 - QG GLU 125 far 4 81 5 - 3.8-11.8 HA ARG 103 - HG3 GLU 376 far 0 92 0 - 7.2-49.5 HA ARG 103 - QG GLU 125 far 0 71 0 - 7.3-14.1 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 7.6-29.7 HA LEU 86 - HG3 GLU 76 far 0 99 0 - 8.8-19.7 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 8.9-23.5 Violated in 1 structures by 0.01 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 2.6-3.8 2744=99, 2743/1.8=79...(9) HA ARG 103 - HG2 GLU 376 far 0 92 0 - 8.1-49.7 HA LEU 86 - HG2 GLU 76 far 0 99 0 - 8.4-19.4 HA3 GLY 39 - HG2 GLU 76 far 0 93 0 - 8.8-30.4 Violated in 12 structures by 0.05 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 - HG3 GLU 376 far 0 99 0 - 4.1-30.8 HG2 GLU 114 - HG3 GLU 76 far 0 100 0 - 5.0-34.3 HG2 GLU 81 - HG3 GLU 76 far 0 73 0 - 5.7-15.7 QG GLN 105 - QG GLU 125 far 0 80 0 - 6.0-16.3 HG2 GLU 85 - HG3 GLU 76 far 0 100 0 - 6.8-17.5 HG2 GLU 85 - HG3 GLU 376 far 0 100 0 - 7.7-44.2 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 8.4-18.4 HG2 GLN 101 - QG GLU 425 far 0 64 0 - 9.3-46.0 HG2 GLN 101 - HG3 GLU 376 far 0 85 0 - 9.5-47.8 HB2 PRO 58 - QG GLU 125 far 0 83 0 - 9.6-23.6 HG2 GLU 114 - HG3 GLU 376 far 0 100 0 - 9.6-53.9 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 114 - HG2 GLU 76 far 0 87 0 - 4.2-35.7 QB GLN 107 - HG2 GLU 376 far 0 97 0 - 4.6-34.3 QB GLN 107 - HG2 GLU 76 far 0 97 0 - 5.2-29.3 HG3 GLU 85 - HG2 GLU 76 far 0 60 0 - 5.6-17.7 HB2 LEU 89 - HG2 GLU 376 far 0 78 0 - 5.9-43.2 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 6.2-27.9 HG3 GLU 85 - HG2 GLU 376 far 0 60 0 - 7.8-44.0 HB2 LEU 89 - HG2 GLU 76 far 0 78 0 - 9.3-20.7 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 9.7-31.0 HG3 GLU 114 - HG2 GLU 376 far 0 87 0 - 9.9-53.8 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 2 out of 20 assignments used, quality = 0.99: QG2 VAL 77 + HG3 GLU 76 OK 94 100 95 99 1.9-5.2 8159=66, ~2779=49...(10) QG1 VAL 77 + HG3 GLU 76 OK 90 93 98 99 2.0-5.0 2779/1.8=79, 8200=56...(8) QD2 LEU 122 - QG GLU 125 poor 12 60 20 - 3.2-8.2 QQG VAL 104 - HG3 GLU 376 far 4 89 5 - 2.8-07.4 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.4-8.9 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 6.1-16.4 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 6.3-12.6 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 6.5-10.9 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 7.0-13.0 QD2 LEU 118 - HG3 GLU 376 far 0 68 0 - 7.1-24.1 QG2 ILE 100 - HG3 GLU 376 far 0 97 0 - 8.2-22.4 QG1 VAL 88 - HG3 GLU 76 far 0 87 0 - 8.6-16.5 QQG VAL 104 - QG GLU 125 far 0 68 0 - 8.6-12.9 QQG VAL 104 - HG3 GLU 76 far 0 89 0 - 8.7-21.0 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 8.7-15.5 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 9.0-26.3 QD2 LEU 118 - HG3 GLU 76 far 0 68 0 - 9.1-24.8 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 9.2-23.2 QQG VAL 104 - QG GLU 425 far 0 68 0 - 10.0-07.0 Violated in 5 structures by 0.08 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 12 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 94 100 95 99 1.8-5.3 2.1/2779=66, 8159/1.8=62...(10) QG1 VAL 77 + HG2 GLU 76 OK 92 93 100 99 2.5-4.6 2779=79, 8200/1.8=43...(9) QQG VAL 104 - HG2 GLU 376 far 4 89 5 - 3.6-07.6 ?HB3 LEU 73 - HG2 GLU 76 far 2 100 3 - 4.7-13.0 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 6.9-15.0 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 7.5-14.9 QG1 VAL 88 - HG2 GLU 76 far 0 87 0 - 7.8-15.8 QD2 LEU 118 - HG2 GLU 376 far 0 68 0 - 8.2-24.2 QD2 LEU 118 - HG2 GLU 76 far 0 68 0 - 8.6-25.1 QQG VAL 104 - HG2 GLU 76 far 0 89 0 - 8.7-21.3 QG1 VAL 88 - HG2 GLU 376 far 0 87 0 - 9.0-19.6 QG2 ILE 100 - HG2 GLU 376 far 0 97 0 - 9.0-21.5 Violated in 1 structures by 0.04 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.4-4.8 1015/1.8=90, 3.5/2743=79...(6) H ARG 123 - QG GLU 125 poor 19 62 30 - 4.6-7.9 H ALA 117 - QG GLU 125 far 0 54 0 - 7.3-15.7 H GLY 94 - QG GLU 425 far 0 78 0 - 8.4-44.8 Violated in 1 structures by 0.01 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 2.0-4.0 4.0=100 H GLY 94 - QB GLU 376 far 0 89 0 - 9.2-31.9 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 2.9-3.6 3.5=100 H GLY 94 - HA GLU 376 far 0 89 0 - 9.7-49.3 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 5 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 1.8-4.3 1024=100, 1738/2.1=70...(8) H LEU 84 - HB VAL 377 far 4 83 5 - 4.7-41.5 H ARG 108 - HB VAL 77 far 0 97 0 - 5.4-30.2 H LEU 84 - HB VAL 77 far 0 83 0 - 6.7-11.9 H ARG 108 - HB VAL 377 far 0 97 0 - 6.9-48.7 Violated in 2 structures by 0.03 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 2 out of 13 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 1.4-4.6 142/2.1=85, 8289/8282=77...(22) HZ PHE 92 + QG1 VAL 88 OK 43 62 83 84 4.9-8.1 182/8193=42...(8) H LEU 96 - QG1 VAL 88 far 14 91 15 - 5.5-10.0 HE22 GLN 107 - QG1 VAL 88 far 4 82 5 - 4.4-12.9 HE22 GLN 107 - QG1 VAL 77 far 2 83 3 - 6.4-25.8 H PHE 50 - QG1 VAL 88 far 0 70 0 - 6.7-13.0 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.1-18.8 HE22 GLN 107 - QG1 VAL 377 far 0 83 0 - 7.6-24.4 QD PHE 92 - QG1 VAL 77 far 0 100 0 - 8.3-18.9 H LEU 96 - QG1 VAL 388 far 0 91 0 - 8.5-32.3 H PHE 50 - QG1 VAL 388 far 0 70 0 - 8.8-26.3 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 9.3-27.4 HZ PHE 92 - QG1 VAL 77 far 0 63 0 - 9.7-23.6 Violated in 2 structures by 0.02 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.80: QD PHE 47 + QG1 VAL 88 OK 80 84 95 100 3.7-10.9 8237/2.1=96, ~316=62...(12) QD PHE 47 - QG1 VAL 388 far 4 84 5 - 4.6-09.6 QD PHE 47 - QG1 VAL 77 far 0 85 0 - 8.1-16.7 QD PHE 47 - QG1 VAL 377 far 0 85 0 - 9.5-05.7 Violated in 14 structures by 0.71 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 20 assignments used, quality = 0.97: QE PHE 47 + QG1 VAL 88 OK 94 99 95 100 2.1-9.9 2.2/8203=87, 316/2.1=86...(26) H GLU 67 + QG1 VAL 88 OK 55 93 60 100 3.7-18.2 952/8199=72, 210/2767=62...(14) QE PHE 47 - QG1 VAL 388 far 5 99 5 - 3.0-10.4 HZ2 TRP 72 - QG1 VAL 77 far 5 98 5 - 4.9-15.4 H TRP 72 - QG1 VAL 77 far 5 63 8 - 5.3-14.0 H GLU 67 - QG1 VAL 388 far 5 93 5 - 5.2-20.4 HH2 TRP 72 - QG1 VAL 88 far 4 73 5 - 5.8-12.5 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 6.2-17.0 H TRP 72 - QG1 VAL 388 far 0 62 0 - 6.8-17.6 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 6.9-18.0 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 7.1-11.6 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 7.4-23.0 H ARG 103 - QG1 VAL 88 far 0 88 0 - 7.6-13.8 H TRP 72 - QG1 VAL 88 far 0 62 0 - 7.7-16.7 QE PHE 47 - QG1 VAL 77 far 0 100 0 - 7.8-15.3 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 7.9-22.3 H ILE 100 - QG1 VAL 88 far 0 95 0 - 8.1-14.0 HZ2 TRP 72 - QG1 VAL 377 far 0 98 0 - 8.6-17.9 QE PHE 47 - QG1 VAL 377 far 0 100 0 - 9.0-05.1 H ARG 103 - QG1 VAL 377 far 0 89 0 - 10.0-21.8 Violated in 1 structures by 0.28 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 2.5-3.7 3.9=91, 1737/2.1=84...(14) H GLY 94 - QG1 VAL 88 far 11 88 13 - 4.3-8.0 H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.2-18.4 H VAL 77 - QG1 VAL 88 far 0 96 0 - 8.5-16.8 H GLY 94 - QG1 VAL 388 far 0 88 0 - 8.8-30.4 H ALA 61 - QG1 VAL 388 far 0 100 0 - 8.8-27.1 H VAL 77 - QG1 VAL 388 far 0 96 0 - 9.2-18.3 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 15 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.4-4.5 1738/2.1=82, 4.3=75...(12) H ARG 108 - QG1 VAL 77 far 9 63 15 - 3.1-26.4 H LEU 84 - QG1 VAL 377 far 5 100 5 - 4.3-19.9 H ARG 108 - QG1 VAL 377 far 3 63 5 - 4.1-25.8 H ARG 108 - QG1 VAL 88 far 2 62 3 - 5.3-14.7 H LEU 84 - QG1 VAL 88 far 0 100 0 - 5.6-10.1 H GLY 106 - QG1 VAL 377 far 0 78 0 - 6.5-21.4 H LEU 84 - QG1 VAL 77 far 0 100 0 - 6.9-10.9 H CYS 49 - QG1 VAL 88 far 0 88 0 - 7.5-13.1 H GLY 106 - QG1 VAL 88 far 0 77 0 - 7.5-15.4 H LEU 84 - QG1 VAL 388 far 0 100 0 - 7.7-23.4 H GLY 106 - QG1 VAL 77 far 0 78 0 - 7.8-26.9 H ARG 78 - QG1 VAL 88 far 0 86 0 - 8.6-16.5 H ARG 108 - QG1 VAL 388 far 0 62 0 - 9.4-21.8 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.8-25.0 Violated in 19 structures by 0.29 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 2 out of 11 assignments used, quality = 0.76: H LEU 89 + QG1 VAL 88 OK 69 70 100 99 1.8-4.3 4.2=89, 3159/2.1=62...(12) H SER 79 + QG1 VAL 77 OK 22 99 28 81 3.6-7.1 4.6/2764=41, 2766/2.1=39...(7) H LEU 68 - QG1 VAL 88 far 10 82 13 - 3.7-17.0 H LEU 68 - QG1 VAL 388 far 0 82 0 - 5.5-20.3 H ALA 116 - QG1 VAL 88 far 0 65 0 - 5.6-18.2 H ALA 116 - QG1 VAL 388 far 0 65 0 - 6.1-25.1 H LEU 89 - QG1 VAL 377 far 0 71 0 - 6.7-16.4 H ALA 116 - QG1 VAL 77 far 0 65 0 - 7.5-25.7 H LEU 89 - QG1 VAL 77 far 0 71 0 - 8.4-16.2 H LEU 89 - QG1 VAL 388 far 0 70 0 - 9.7-27.2 H SER 79 - QG1 VAL 88 far 0 98 0 - 9.8-15.2 Violated in 9 structures by 0.07 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 4 assignments used, quality = 0.98: H SER 79 + QG2 VAL 77 OK 98 99 100 100 1.8-5.6 4.6/1738=78, 1036=69...(10) H LEU 89 - QG2 VAL 77 far 0 71 0 - 8.6-16.1 H LEU 89 - QG2 VAL 377 far 0 71 0 - 9.1-18.0 H ALA 116 - QG2 VAL 77 far 0 65 0 - 10.0-23.4 Violated in 3 structures by 0.02 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.92: H ARG 66 + QG1 VAL 88 OK 92 97 95 100 2.0-16.4 945=92, 944/2.1=73...(26) H ARG 66 - QG1 VAL 388 far 5 97 5 - 3.2-23.0 H ARG 66 - QG1 VAL 77 far 0 97 0 - 9.5-16.6 Violated in 5 structures by 0.66 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.5-3.8 1122=88, 3161/2.1=77...(20) H VAL 88 - QG1 VAL 377 far 0 97 0 - 5.6-18.2 H VAL 88 - QG1 VAL 77 far 0 97 0 - 9.1-15.0 Violated in 4 structures by 0.01 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.1-4.2 1169=74, 413/1159=67...(15) 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 3 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 3.9-5.4 1741/2.1=87, 294/3.9=78...(10) H GLU 76 - QG1 VAL 88 far 0 100 0 - 8.5-17.5 H GLU 76 - QG1 VAL 388 far 0 100 0 - 8.5-19.4 Violated in 11 structures by 0.19 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 92 - HA VAL 77 far 0 73 0 - 9.4-24.1 Violated in 20 structures by 13.67 A. 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 7 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 377 far 5 100 5 - 3.9-42.5 H ARG 108 - HA VAL 77 far 2 63 3 - 5.4-30.1 H LEU 84 - HA VAL 77 far 0 100 0 - 6.2-12.2 H ARG 108 - HA VAL 377 far 0 63 0 - 7.3-49.4 H GLY 106 - HA VAL 377 far 0 78 0 - 8.5-46.5 H GLY 106 - HA VAL 77 far 0 78 0 - 9.3-30.4 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 3.0-3.8 1016=95, 1737/2.1=85...(11) Violated in 1 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 16 assignments used, quality = 0.82: HG2 ARG 78 + HB VAL 77 OK 82 90 98 93 2.0-5.0 3.0/2776=36...(10) HB3 ARG 74 - HB VAL 77 poor 16 95 40 42 3.9-12.8 2672/1024=41, ~8198=2 HB2 ARG 108 - HB VAL 77 far 14 81 18 - 3.1-32.9 QE MET 83 - HB VAL 77 far 12 97 13 - 2.3-10.4 HB2 ARG 108 - HB VAL 377 far 4 81 5 - 4.0-49.6 QB LEU 84 - HB VAL 377 far 3 60 5 - 2.8-25.4 QB LEU 84 - HB VAL 77 far 2 60 3 - 5.1-12.9 HG LEU 86 - HB VAL 77 far 0 81 0 - 7.1-17.4 QE MET 83 - HB VAL 377 far 0 97 0 - 7.9-18.5 HB2 LEU 86 - HB VAL 77 far 0 83 0 - 7.9-18.2 QB ARG 48 - HB VAL 377 far 0 100 0 - 8.7-24.1 HB3 GLU 41 - HB VAL 77 far 0 97 0 - 8.9-30.2 HG LEU 86 - HB VAL 377 far 0 81 0 - 9.0-36.5 HG LEU 87 - HB VAL 77 far 0 73 0 - 9.5-17.3 HG LEU 87 - HB VAL 377 far 0 73 0 - 9.8-41.4 HB2 LEU 86 - HB VAL 377 far 0 83 0 - 9.8-38.3 Violated in 5 structures by 0.23 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 2 out of 9 assignments used, quality = 0.99: HB3 ARG 78 + HB VAL 77 OK 98 100 100 99 3.4-5.4 1026/1024=63...(8) QG ARG 108 + HB VAL 77 OK 27 100 28 99 3.0-28.2 3629/2.1=53, ~1733=45...(11) QG ARG 108 - HB VAL 377 far 15 100 15 - 4.4-32.7 HB3 LYS 80 - HB VAL 77 far 2 71 3 - 4.4-12.2 HB3 LYS 80 - HB VAL 377 far 0 71 0 - 7.2-42.6 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 9.6-16.8 HB2 ARG 44 - HB VAL 377 far 0 81 0 - 9.7-36.9 HB2 ARG 44 - HB VAL 77 far 0 81 0 - 9.8-25.1 Violated in 13 structures by 0.32 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 - QG2 VAL 77 far 0 71 0 - 6.9-14.0 HB2 LEU 87 - QG2 VAL 377 far 0 71 0 - 7.8-16.6 HB VAL 88 - QG2 VAL 377 far 0 60 0 - 8.3-18.0 HB VAL 88 - QG2 VAL 77 far 0 60 0 - 8.5-15.7 Violated in 20 structures by 5.56 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 16 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 77 far 2 96 3 - 3.0-27.1 HG3 GLU 113 - QG1 VAL 88 far 2 95 3 - 4.1-21.8 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 4.8-13.0 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 5.0-11.7 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 5.0-21.8 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 6.6-26.6 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 6.8-20.8 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 6.9-10.5 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 7.5-15.8 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 7.9-19.0 HB VAL 77 - QG1 VAL 88 far 0 80 0 - 8.2-16.3 HG3 GLU 81 - QG1 VAL 388 far 0 98 0 - 9.0-27.2 HB2 MET 83 - QG1 VAL 388 far 0 98 0 - 9.1-22.3 HB VAL 77 - QG1 VAL 388 far 0 80 0 - 9.6-17.3 HG3 GLU 81 - QG1 VAL 377 far 0 99 0 - 9.6-18.4 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 19 assignments used, quality = 0.76: HG2 GLU 76 + QG1 VAL 77 OK 76 85 98 92 2.5-4.6 ~8159=29, 2754=26...(10) HG2 GLU 85 - QG1 VAL 377 far 4 78 5 - 2.1-18.2 HG2 GLU 85 - QG1 VAL 77 far 2 78 3 - 3.9-14.6 HG2 GLU 114 - QG1 VAL 77 far 2 78 3 - 4.1-29.0 HG2 GLU 85 - QG1 VAL 388 far 2 77 3 - 4.1-28.0 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 4.8-11.4 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 5.0-20.3 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 5.7-9.3 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 5.8-20.5 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 6.1-16.6 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 7.1-19.7 HG2 GLU 114 - QG1 VAL 377 far 0 78 0 - 7.1-27.8 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 7.3-21.0 HG2 GLU 76 - QG1 VAL 88 far 0 84 0 - 7.8-15.8 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.2-20.0 HG2 GLU 76 - QG1 VAL 388 far 0 84 0 - 9.0-19.6 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 9.3-28.3 QG GLU 99 - QG1 VAL 88 far 0 57 0 - 9.4-14.3 HG2 GLN 101 - QG1 VAL 388 far 0 99 0 - 9.7-31.1 Violated in 9 structures by 0.17 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.55: HG2 MET 83 + HB2 ARG 78 OK 55 97 58 99 3.7-13.2 2823/1.8=78, 1022/4.1=62...(8) HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 8.0-41.3 HB3 PHE 50 - HB2 ARG 378 far 0 98 0 - 9.1-43.9 HD3 ARG 44 - HB2 ARG 78 far 0 100 0 - 9.7-21.6 Violated in 13 structures by 2.49 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 2.0-4.2 4.0=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 7.4-22.7 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 7 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 378 far 5 100 5 - 4.8-43.3 HG LEU 89 - HB3 ARG 78 far 3 68 5 - 4.7-23.0 HB3 ARG 108 - HB3 ARG 78 far 2 100 3 - 5.0-29.7 QB GLN 91 - HB3 ARG 378 far 0 81 0 - 8.1-28.5 HG LEU 89 - HB3 ARG 378 far 0 68 0 - 8.3-48.2 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 3 assignments used, quality = 0.00: HB VAL 88 - HB3 ARG 78 far 2 60 3 - 6.7-19.7 HB2 LEU 87 - HB3 ARG 78 far 0 71 0 - 9.1-16.8 HB2 LEU 87 - HB3 ARG 378 far 0 71 0 - 9.9-40.1 Violated in 20 structures by 5.82 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.9-3.7 4.0=100 HE2 LYS 80 - HB3 ARG 78 poor 20 78 25 - 5.8-10.6 HE2 LYS 80 - HB3 ARG 378 far 0 78 0 - 7.0-43.8 HD2 ARG 66 - HB3 ARG 378 far 0 57 0 - 7.6-38.4 HB2 CYS 49 - HB3 ARG 378 far 0 78 0 - 8.4-43.1 HD3 ARG 66 - HB3 ARG 378 far 0 81 0 - 8.5-39.1 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 10 assignments used, quality = 0.98: QG2 VAL 77 + HG3 ARG 78 OK 90 97 93 100 2.2-6.0 1730/1.8=83...(13) QG1 VAL 77 + HG3 ARG 78 OK 79 99 80 100 3.9-6.2 ~1730=59, ~2775=49...(14) QD2 LEU 86 - HG3 ARG 78 far 5 99 5 - 5.2-13.8 QD2 LEU 86 - HG3 ARG 378 far 2 99 3 - 5.0-17.1 QQG VAL 104 - HG3 ARG 78 far 0 73 0 - 6.7-18.8 QQG VAL 104 - HG3 ARG 378 far 0 73 0 - 7.2-05.7 QD2 LEU 118 - HG3 ARG 78 far 0 85 0 - 9.3-23.7 QG1 VAL 88 - HG3 ARG 78 far 0 97 0 - 9.4-18.3 QD2 LEU 118 - HG3 ARG 378 far 0 85 0 - 9.8-19.8 Violated in 2 structures by 0.05 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.4-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - HG3 ARG 378 far 0 99 0 - 8.6-46.2 HA PRO 40 - HG3 ARG 78 far 0 71 0 - 9.7-27.6 Violated in 20 structures by 9.63 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 2.9-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: HA HIS 51 - HB3 GLU 353 far 3 58 5 - 5.6-61.6 HA PRO 97 - HB3 GLU 53 far 1 56 3 - 5.6-15.6 HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.8-8.4 HA HIS 51 - HG2 ARG 378 far 0 83 0 - 7.9-46.0 Violated in 20 structures by 3.07 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 14 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 - 2.0-11.3 HB3 ARG 74 - HG3 ARG 78 far 7 95 8 - 4.0-15.1 HB2 ARG 108 - HG3 ARG 78 far 4 81 5 - 4.6-30.9 HB2 ARG 108 - HG3 ARG 378 far 0 81 0 - 5.1-45.5 QB ARG 48 - HG3 ARG 378 far 0 100 0 - 5.8-26.0 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 6.0-24.5 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 6.1-13.2 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 6.4-17.4 HG LEU 86 - HG3 ARG 378 far 0 81 0 - 6.6-40.2 HB2 LEU 86 - HG3 ARG 378 far 0 83 0 - 7.0-40.3 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 7.8-17.5 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 7.8-18.4 QE MET 83 - HG3 ARG 378 far 0 97 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.5-5.9 2775/1.8=83, ~1730=78...(11) Violated in 1 structures by 0.03 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.3-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 6.6-22.9 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 9.2-20.6 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 5 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 49 - HD3 ARG 378 far 0 95 0 - 5.5-41.8 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 6.5-11.0 HD2 ARG 66 - HD3 ARG 378 far 0 81 0 - 8.5-36.8 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 9.4-42.7 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 11 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 QB TYR 52 - HD2 ARG 66 far 2 67 3 - 4.3-14.3 QB TYR 52 - HD3 ARG 66 far 0 70 0 - 5.1-13.6 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 7.5-21.1 HB3 TRP 72 - HD3 ARG 66 far 0 57 0 - 8.1-14.8 HB3 TRP 72 - HD2 ARG 66 far 0 54 0 - 8.2-15.2 HD3 ARG 78 - HD2 ARG 366 far 0 65 0 - 8.5-36.8 HD3 ARG 78 - HD3 ARG 366 far 0 68 0 - 8.8-37.4 QB TYR 52 - HD2 ARG 378 far 0 100 0 - 8.9-31.2 HB2 ASP 120 - HD3 ARG 66 far 0 45 0 - 9.7-29.9 HB2 ASP 120 - HD2 ARG 66 far 0 43 0 - 9.9-30.7 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 16 assignments used, quality = 0.94: 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 42 97 48 91 1.9-11.5 1642/1.8=70...(11) HB3 ARG 74 - HD3 ARG 78 far 12 95 13 - 3.8-15.1 HG LEU 86 - HD3 ARG 78 far 4 81 5 - 4.5-18.2 QB ARG 48 - HD3 ARG 378 far 2 100 3 - 4.4-27.3 HB2 LEU 86 - HD3 ARG 78 far 2 83 3 - 5.2-19.1 HB2 ARG 108 - HD3 ARG 78 far 2 81 3 - 3.2-31.9 HB2 ARG 108 - HD3 ARG 378 far 2 81 3 - 5.0-43.6 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 6.7-13.4 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 6.8-25.5 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 7.1-19.6 HB2 LEU 86 - HD3 ARG 378 far 0 83 0 - 7.8-40.3 HG LEU 86 - HD3 ARG 378 far 0 81 0 - 7.9-39.4 HB2 LEU 45 - HD3 ARG 378 far 0 60 0 - 9.3-39.7 HG LEU 87 - HD3 ARG 378 far 0 73 0 - 9.3-38.6 HB3 GLU 41 - HD3 ARG 78 far 0 97 0 - 9.4-30.1 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 9 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-4.0 4.0=94, 2807/1.8=80...(10) HB3 ARG 108 - HD3 ARG 78 far 2 100 3 - 4.8-31.9 HG LEU 89 - HD3 ARG 78 far 2 68 3 - 4.3-23.2 QB GLN 91 - HD3 ARG 378 far 0 81 0 - 6.2-27.9 HB3 ARG 108 - HD3 ARG 378 far 0 100 0 - 6.3-42.1 HB3 LEU 87 - HD3 ARG 378 far 0 90 0 - 8.6-39.1 HG LEU 89 - HD3 ARG 378 far 0 68 0 - 8.8-47.5 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 8.9-20.3 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 5 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 78 far 2 66 3 - 5.3-16.6 HB3 LYS 80 - HD3 ARG 378 far 0 85 0 - 6.2-41.6 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 7.8-11.8 HB2 ARG 44 - HD3 ARG 378 far 0 76 0 - 9.4-40.7 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 4 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.0-4.2 4.0=98, 1.8/2798=77...(11) QG ARG 108 - HD3 ARG 378 far 7 100 8 - 3.8-28.1 QG ARG 108 - HD3 ARG 78 far 2 100 3 - 4.3-28.3 ?HB3 LEU 73 - HD3 ARG 78 far 1 58 3 - 5.3-16.6 Violated in 2 structures by 0.02 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.30: QD1 LEU 86 + HD3 ARG 78 OK 30 98 33 94 2.6-14.0 2809/1.8=76...(6) ?HB3 LEU 73 - HD3 ARG 78 far 2 91 3 - 5.3-16.6 QD1 LEU 86 - HD3 ARG 378 far 0 98 0 - 7.8-14.8 Violated in 18 structures by 4.17 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 3 out of 12 assignments used, quality = 0.99: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 2.4-5.8 1730/3.0=78...(12) QG1 VAL 77 + HD3 ARG 78 OK 66 99 68 99 3.5-7.4 ~1730=52, 4.3/1021=52...(11) QD2 LEU 86 + HD3 ARG 78 OK 36 99 38 97 3.0-14.5 2.1/2801=84, ~2809=61...(4) ?HB3 LEU 73 - HD3 ARG 78 far 5 100 5 - 5.3-16.6 QD2 LEU 86 - HD3 ARG 378 far 2 99 3 - 5.4-16.5 QQG VAL 104 - HD3 ARG 78 far 2 73 3 - 6.0-19.9 QD2 LEU 118 - HD3 ARG 78 far 0 85 0 - 7.7-23.5 QQG VAL 104 - HD3 ARG 378 far 0 73 0 - 8.0-06.6 QG1 VAL 88 - HD3 ARG 78 far 0 97 0 - 8.9-18.9 QD2 LEU 118 - HD3 ARG 378 far 0 85 0 - 9.4-19.5 QG1 VAL 88 - HD3 ARG 378 far 0 97 0 - 9.8-18.5 QG2 ILE 100 - HD3 ARG 78 far 0 100 0 - 9.9-24.6 Violated in 2 structures by 0.01 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 37 assignments used, quality = 0.82: HG3 MET 83 + HD2 ARG 78 OK 51 99 53 97 2.3-15.5 3.4/1642=73...(9) QB GLU 67 + HD3 ARG 66 OK 44 48 93 98 2.1-6.3 ~949=49, ~952=40...(11) QB GLU 67 + HD2 ARG 66 OK 36 46 83 96 2.0-7.1 ~952=40, ~2434=36...(11) QB GLU 85 - HD2 ARG 78 far 6 81 8 - 4.0-15.5 QB GLU 85 - HD2 ARG 378 far 6 81 8 - 4.9-27.1 QG GLU 90 - HD2 ARG 378 far 5 100 5 - 3.8-29.4 QB GLU 114 - HD2 ARG 78 far 4 57 8 - 6.1-27.4 HB3 GLN 64 - HD3 ARG 66 far 4 70 5 - 6.2-10.3 QB GLU 114 - HD3 ARG 66 far 3 34 10 - 6.1-27.1 HB2 LEU 68 - HD3 ARG 66 far 3 53 5 - 5.5-10.9 QB GLU 114 - HD3 ARG 366 far 3 34 8 - 4.8-33.9 QB GLU 114 - HD2 ARG 366 far 2 32 8 - 4.9-34.5 QB GLU 114 - HD2 ARG 66 far 2 32 8 - 5.6-27.8 HB3 GLN 64 - HD2 ARG 66 far 2 68 3 - 6.5-10.6 QB GLU 85 - HD3 ARG 366 far 1 50 3 - 6.3-30.8 QB GLU 85 - HD2 ARG 366 far 1 48 3 - 6.5-31.3 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 6.5-10.9 HG3 MET 83 - HD3 ARG 66 far 0 69 0 - 7.0-16.3 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 7.0-12.1 HG3 MET 83 - HD2 ARG 366 far 0 66 0 - 7.1-39.8 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 7.4-11.8 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 7.4-15.6 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 7.6-15.3 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 8.1-12.5 QG GLU 53 - HD2 ARG 66 far 0 64 0 - 8.3-14.5 HG3 MET 83 - HD3 ARG 366 far 0 69 0 - 8.4-40.6 QB GLU 114 - HD2 ARG 378 far 0 57 0 - 8.5-30.4 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 8.6-16.9 QG GLU 53 - HD3 ARG 66 far 0 67 0 - 8.7-13.8 HG3 MET 83 - HD2 ARG 378 far 0 99 0 - 8.7-40.1 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 8.8-13.5 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 8.9-20.9 HB2 LEU 118 - HD3 ARG 66 far 0 46 0 - 9.0-24.2 QG GLU 90 - HD3 ARG 66 far 0 70 0 - 9.0-15.5 QG GLU 53 - HD2 ARG 378 far 0 98 0 - 9.3-32.0 QG GLU 90 - HD2 ARG 66 far 0 67 0 - 9.6-16.0 QG GLU 90 - HD2 ARG 78 far 0 100 0 - 9.7-21.1 Violated in 5 structures by 0.06 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 41 assignments used, quality = 0.95: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 44 97 50 92 1.7-11.5 1642=68, 1645/4.0=27...(13) QB LEU 84 - HD3 ARG 66 poor 7 35 20 - 3.7-15.4 QB LEU 84 - HD2 ARG 66 poor 7 34 20 - 3.7-16.0 HB3 ARG 74 - HD2 ARG 78 far 5 95 5 - 3.9-15.9 HG LEU 87 - HD2 ARG 66 far 2 43 5 - 4.8-14.3 HB2 ARG 108 - HD2 ARG 78 far 2 81 3 - 4.8-30.7 HG LEU 86 - HD2 ARG 78 far 2 81 3 - 5.0-17.9 HB2 ARG 108 - HD3 ARG 366 far 1 50 3 - 4.9-45.2 HG LEU 87 - HD3 ARG 66 far 1 45 3 - 4.9-14.4 HB2 ARG 108 - HD2 ARG 366 far 0 48 0 - 5.2-44.5 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 5.3-18.5 HB2 ARG 108 - HD2 ARG 378 far 0 81 0 - 5.4-44.6 QB ARG 48 - HD2 ARG 378 far 0 100 0 - 5.8-26.4 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 5.8-25.1 QE MET 83 - HD2 ARG 66 far 0 62 0 - 5.9-12.4 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 5.9-16.1 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 6.1-17.2 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 6.3-28.2 QE MET 83 - HD3 ARG 66 far 0 65 0 - 6.9-12.8 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 6.9-12.9 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 7.1-27.6 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 7.2-19.6 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 7.5-43.5 QE MET 83 - HD2 ARG 366 far 0 62 0 - 7.5-15.9 HB2 LEU 86 - HD2 ARG 378 far 0 83 0 - 7.9-40.9 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 8.2-43.0 HG LEU 86 - HD2 ARG 378 far 0 81 0 - 8.3-40.7 QE MET 83 - HD3 ARG 366 far 0 65 0 - 8.4-15.4 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 8.4-16.2 HB2 ARG 108 - HD2 ARG 66 far 0 48 0 - 8.7-25.6 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 8.8-15.7 HG LEU 87 - HD2 ARG 378 far 0 73 0 - 8.8-39.8 QB ARG 48 - HD3 ARG 66 far 0 71 0 - 9.1-15.0 QE MET 83 - HD2 ARG 378 far 0 97 0 - 9.1-14.8 HB3 GLU 41 - HD2 ARG 78 far 0 97 0 - 9.1-29.3 QB ARG 48 - HD2 ARG 66 far 0 68 0 - 9.6-15.0 HB2 ARG 108 - HD3 ARG 66 far 0 50 0 - 9.7-25.3 HG2 ARG 78 - HD2 ARG 366 far 0 56 0 - 9.7-39.3 HB2 LEU 86 - HD2 ARG 66 far 0 50 0 - 9.7-17.7 HG LEU 87 - HD3 ARG 366 far 0 45 0 - 9.8-40.4 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 16 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 378 far 4 85 5 - 4.7-42.8 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 7.1-19.5 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 7.1-11.6 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 7.9-45.5 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 8.7-19.3 HB2 ARG 44 - HD3 ARG 66 far 0 46 0 - 9.0-17.6 HB3 LEU 118 - HD3 ARG 366 far 0 62 0 - 9.2-53.1 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 9.4-44.8 HB3 LEU 118 - HD3 ARG 66 far 0 62 0 - 9.7-25.3 HG3 ARG 78 - HD2 ARG 366 far 0 68 0 - 9.7-38.6 HB2 ARG 44 - HD2 ARG 66 far 0 44 0 - 9.8-17.5 HB2 ARG 44 - HD2 ARG 378 far 0 76 0 - 9.8-39.5 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 25 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 1.9-3.7 4.0=75, 1.8/2807=71...(11) QB ALA 63 + HD3 ARG 66 OK 20 57 68 53 2.8-7.9 ~2422=24, ~2418=17...(6) QB ALA 63 - HD2 ARG 66 poor 17 54 60 53 2.5-8.0 ~2421=26, ~2418=17...(6) QG ARG 108 - HD2 ARG 378 far 7 100 8 - 3.8-28.4 HG3 ARG 70 - HD3 ARG 66 far 7 70 10 - 3.7-10.3 HG3 ARG 70 - HD2 ARG 66 far 5 67 8 - 3.5-10.3 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 5.4-28.5 QG ARG 108 - HD2 ARG 78 far 0 100 0 - 5.4-27.6 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 5.9-28.1 QG ARG 108 - HD2 ARG 66 far 0 67 0 - 6.0-21.5 QG ARG 108 - HD3 ARG 366 far 0 70 0 - 6.5-28.9 QG ARG 108 - HD2 ARG 366 far 0 67 0 - 6.5-28.2 HB2 LEU 96 - HD2 ARG 66 far 0 61 0 - 6.5-22.5 QG ARG 108 - HD3 ARG 66 far 0 70 0 - 7.1-21.2 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 7.1-10.7 HB2 LEU 96 - HD3 ARG 66 far 0 63 0 - 7.3-21.9 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 7.4-25.1 HB3 ARG 78 - HD2 ARG 366 far 0 67 0 - 7.6-38.4 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 7.7-10.7 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 8.2-25.8 HB3 ARG 78 - HD3 ARG 366 far 0 70 0 - 8.5-39.1 QB ALA 117 - HD2 ARG 78 far 0 97 0 - 9.6-27.2 Violated in 2 structures by 0.01 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 27 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.5 4.0=81, 2816/3.0=72...(10) QB GLN 91 - HD3 ARG 66 far 7 50 15 - 4.0-13.6 QB GLN 91 - HD2 ARG 66 far 4 48 8 - 4.6-13.2 HB3 ARG 108 - HD2 ARG 366 far 2 67 3 - 5.1-44.0 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 5.3-16.4 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 5.4-16.3 HB3 ARG 108 - HD3 ARG 366 far 0 70 0 - 5.4-43.6 QB GLN 91 - HD2 ARG 378 far 0 81 0 - 5.6-26.9 HG LEU 89 - HD2 ARG 78 far 0 68 0 - 5.9-21.6 HB3 ARG 108 - HD2 ARG 78 far 0 100 0 - 6.5-30.8 HB3 ARG 108 - HD2 ARG 378 far 0 100 0 - 6.5-43.2 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 7.6-19.7 HB3 LEU 87 - HD3 ARG 366 far 0 58 0 - 7.7-41.6 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 7.8-50.6 HB2 ARG 78 - HD2 ARG 366 far 0 68 0 - 7.9-37.9 QB GLN 91 - HD2 ARG 366 far 0 48 0 - 7.9-30.1 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 8.2-29.6 HB3 LEU 87 - HD2 ARG 366 far 0 56 0 - 8.2-42.2 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 8.3-19.8 HB2 ARG 78 - HD3 ARG 366 far 0 70 0 - 8.8-37.8 HB3 ARG 108 - HD2 ARG 66 far 0 67 0 - 8.9-26.7 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 9.0-20.3 HB3 ARG 108 - HD3 ARG 66 far 0 70 0 - 9.2-26.3 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 9.2-50.0 HG LEU 89 - HD2 ARG 378 far 0 68 0 - 9.3-46.3 HB3 LEU 87 - HD2 ARG 378 far 0 90 0 - 9.4-38.0 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 5 out of 40 assignments used, quality = 0.98: QG2 VAL 77 + HD2 ARG 78 OK 87 97 90 99 3.3-6.2 1730/3.0=74...(12) QG1 VAL 88 + HD3 ARG 66 OK 42 65 65 100 1.8-17.0 8198/2.5=78, 3147/3.3=77...(18) QG1 VAL 88 + HD2 ARG 66 OK 37 62 60 100 1.5-16.9 8198/2.5=78, 3147/3.3=77...(16) QD2 LEU 86 + HD2 ARG 78 OK 37 99 40 93 2.7-13.9 2.1/2809=73, ~2801=54...(4) QG1 VAL 77 + HD2 ARG 78 OK 29 99 30 98 4.9-7.1 4.3/1020=47, ~1730=45...(11) QQG VAL 104 - HD2 ARG 66 poor 9 43 20 - 3.3-14.8 ?HB3 LEU 73 - HD2 ARG 66 far 5 67 8 - 5.1-12.3 QQG VAL 104 - HD3 ARG 66 far 4 45 10 - 2.8-14.4 ?HB3 LEU 73 - HD3 ARG 66 far 3 70 5 - 4.2-11.7 QG2 ILE 100 - HD2 ARG 66 far 3 67 5 - 5.8-17.8 QG1 VAL 88 - HD3 ARG 366 far 3 65 5 - 3.7-21.0 QG1 VAL 88 - HD2 ARG 366 far 3 62 5 - 2.9-21.4 QG2 ILE 100 - HD3 ARG 66 far 2 70 3 - 5.6-18.4 QD2 LEU 118 - HD3 ARG 366 far 1 53 3 - 5.8-24.9 HB3 LEU 96 - HD2 ARG 66 far 1 43 3 - 5.7-21.3 QD2 LEU 118 - HD3 ARG 66 far 0 53 0 - 6.0-19.8 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 6.1-17.6 HB3 LEU 96 - HD3 ARG 66 far 0 45 0 - 6.2-20.5 QD2 LEU 118 - HD2 ARG 66 far 0 51 0 - 6.6-20.3 QQG VAL 104 - HD2 ARG 78 far 0 73 0 - 6.7-18.8 QD2 LEU 118 - HD2 ARG 366 far 0 51 0 - 6.8-25.2 QG1 VAL 77 - HD3 ARG 66 far 0 68 0 - 7.2-16.1 QQG VAL 104 - HD2 ARG 378 far 0 73 0 - 7.5-06.0 QG1 VAL 77 - HD2 ARG 66 far 0 66 0 - 7.5-17.3 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 7.6-19.0 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 7.9-14.7 QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 7.9-18.5 QQG VAL 104 - HD2 ARG 366 far 0 43 0 - 7.9-10.1 QQG VAL 104 - HD3 ARG 366 far 0 45 0 - 8.2-09.6 QD2 LEU 118 - HD2 ARG 78 far 0 85 0 - 8.5-22.6 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 8.5-14.2 QG2 VAL 77 - HD2 ARG 66 far 0 63 0 - 8.5-16.1 QG2 VAL 77 - HD3 ARG 66 far 0 66 0 - 8.9-16.4 QD1 ILE 100 - HD3 ARG 66 far 0 58 0 - 9.0-20.4 QG2 VAL 77 - HD2 ARG 366 far 0 63 0 - 9.2-18.9 QD1 ILE 100 - HD2 ARG 66 far 0 56 0 - 9.3-20.8 QG1 VAL 88 - HD2 ARG 78 far 0 97 0 - 9.4-18.0 QG1 VAL 88 - HD2 ARG 378 far 0 97 0 - 9.7-17.8 QG2 VAL 77 - HD3 ARG 366 far 0 66 0 - 9.9-19.5 Violated in 2 structures by 0.01 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 1 out of 9 assignments used, quality = 0.33: QD1 LEU 86 + HD2 ARG 78 OK 33 98 38 89 2.6-13.7 2801/1.8=80...(5) ?HB3 LEU 73 - HD2 ARG 66 far 4 56 8 - 5.1-12.3 ?HB3 LEU 73 - HD3 ARG 66 far 3 59 5 - 4.2-11.7 QD1 LEU 86 - HD2 ARG 378 far 0 98 0 - 7.7-15.9 QD1 LEU 86 - HD2 ARG 366 far 0 64 0 - 8.0-17.4 QD1 LEU 86 - HD3 ARG 366 far 0 67 0 - 8.1-17.0 QD1 LEU 86 - HD3 ARG 66 far 0 67 0 - 8.4-14.0 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 8.9-14.2 Violated in 18 structures by 3.92 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 51 - HD3 ARG 378 far 0 97 0 - 6.5-47.0 Violated in 20 structures by 71.08 A. Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 1 out of 5 assignments used, quality = 0.47: HA MET 83 + HD3 ARG 78 OK 47 89 60 88 2.4-15.1 3062/2801=73, ~1067=30...(6) HD2 PRO 109 - HD3 ARG 78 far 2 87 3 - 6.6-28.9 HD2 PRO 109 - HD3 ARG 378 far 0 87 0 - 7.8-41.7 HD3 PRO 40 - HD3 ARG 78 far 0 87 0 - 7.8-29.7 HA MET 83 - HD3 ARG 378 far 0 89 0 - 9.7-38.2 Violated in 12 structures by 2.27 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: HA HIS 51 - HD2 ARG 378 far 0 97 0 - 5.9-46.5 HA HIS 51 - HD3 ARG 66 far 0 65 0 - 6.6-15.0 HA HIS 51 - HD2 ARG 66 far 0 62 0 - 6.7-15.6 Violated in 20 structures by 7.30 A. Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 5 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 378 far 0 85 0 - 6.1-40.9 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 7.0-11.0 HB2 ARG 44 - HG2 ARG 378 far 0 76 0 - 10.0-38.9 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 QG ARG 108 - HG2 ARG 378 far 7 100 8 - 4.1-30.4 QG ARG 108 - HG2 ARG 78 far 7 100 8 - 4.4-26.6 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 8.7-11.3 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 9 assignments used, quality = 0.97: HB2 ARG 78 + HG2 ARG 78 OK 97 100 100 98 2.4-3.0 3.0=83, 3.0/272=34...(9) HB3 ARG 108 - HG2 ARG 78 far 0 100 0 - 5.0-31.7 HB3 ARG 108 - HG2 ARG 378 far 0 100 0 - 5.3-44.8 HG LEU 89 - HG2 ARG 78 far 0 68 0 - 6.2-23.0 HG LEU 89 - HG2 ARG 378 far 0 68 0 - 6.6-45.8 QB GLN 91 - HG2 ARG 378 far 0 81 0 - 7.6-26.4 QB GLN 91 - HB3 GLU 353 far 0 56 0 - 8.3-41.4 QB GLN 91 - HB3 GLU 53 far 0 56 0 - 8.5-16.1 Violated in 15 structures by 0.11 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 17 assignments used, quality = 1.00: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.9-4.6 1730=71, 2.1/2775=59...(14) QG1 VAL 77 + HG2 ARG 78 OK 96 99 98 99 3.5-5.4 2.1/1730=67, 2.1/2775=59...(14) QD2 LEU 86 - HG2 ARG 78 far 5 99 5 - 4.2-14.8 QD2 LEU 86 - HG2 ARG 378 far 0 99 0 - 6.1-15.9 QQG VAL 104 - HG2 ARG 78 far 0 73 0 - 6.2-19.6 QQG VAL 104 - HG2 ARG 378 far 0 73 0 - 6.8-05.7 QQG VAL 104 - HB3 GLU 53 far 0 50 0 - 7.1-13.1 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 8.7-38.5 QG1 VAL 88 - HG2 ARG 78 far 0 97 0 - 8.8-18.3 QD2 LEU 118 - HG2 ARG 78 far 0 85 0 - 9.0-23.0 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 9.1-35.8 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 9.2-64.7 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.3-12.6 QG1 VAL 88 - HB3 GLU 53 far 0 72 0 - 9.7-16.5 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 9.8-12.6 QD2 LEU 118 - HG2 ARG 378 far 0 85 0 - 9.9-19.7 Violated in 2 structures by 0.04 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 3 54 5 - 6.1-6.4 QB PRO 40 - HG2 ARG 78 far 2 68 3 - 5.9-22.6 QB TYR 52 - HB3 GLU 353 far 0 54 0 - 6.3-44.8 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 9.0-19.5 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 7 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 49 - HG2 ARG 378 far 0 95 0 - 6.3-40.8 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 6.4-10.2 HB3 PHE 92 - HB3 GLU 53 far 0 63 0 - 8.0-16.9 HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 8.9-44.0 HB2 CYS 49 - HB3 GLU 353 far 0 69 0 - 9.5-56.1 HD2 ARG 66 - HG2 ARG 378 far 0 81 0 - 9.7-39.3 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 4 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 QG ARG 108 - HB2 ARG 378 far 5 100 5 - 3.6-27.9 QG ARG 108 - HB2 ARG 78 far 0 100 0 - 6.2-25.0 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 5 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HB2 ARG 378 far 4 85 5 - 4.3-41.9 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.0-10.4 HB2 ARG 44 - HB2 ARG 378 far 0 76 0 - 8.4-41.3 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 13 assignments used, quality = 0.99: HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 3.0=100 QE MET 83 + HB3 ARG 78 OK 39 100 40 98 2.8-9.9 1645=57, 1642/4.0=49...(15) HB3 ARG 74 - HB3 ARG 78 far 10 78 13 - 4.3-14.1 HB2 ARG 108 - HB3 ARG 378 far 5 96 5 - 3.6-45.0 QB LEU 84 - HB3 ARG 78 far 4 83 5 - 4.5-12.6 HB2 ARG 108 - HB3 ARG 78 far 2 96 3 - 4.0-29.6 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 6.2-26.6 QB ARG 48 - HB3 ARG 378 far 0 99 0 - 6.5-28.0 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 6.7-16.4 HG3 PRO 109 - HB3 ARG 78 far 0 65 0 - 6.9-26.5 HG3 PRO 109 - HB3 ARG 378 far 0 65 0 - 8.2-43.2 HB2 LEU 86 - HB3 ARG 378 far 0 97 0 - 8.3-42.2 QE MET 83 - HB3 ARG 378 far 0 100 0 - 8.8-15.3 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.54: HG2 MET 83 + HB3 ARG 78 OK 54 97 55 100 3.3-12.9 2780/1.8=84...(10) HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 7.9-39.7 HD3 ARG 44 - HB3 ARG 78 far 0 100 0 - 9.3-20.7 Violated in 9 structures by 2.17 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 6 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.5-4.0 4.1=100 H LEU 84 - HB3 ARG 78 poor 17 87 20 - 5.4-12.0 H ARG 108 - HB3 ARG 378 far 5 95 5 - 5.9-44.0 H ARG 108 - HB3 ARG 78 far 2 95 3 - 3.7-26.8 H LEU 84 - HB3 ARG 378 far 0 87 0 - 7.7-41.1 H CYS 49 - HB3 ARG 378 far 0 100 0 - 8.4-43.2 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 2 assignments used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.5-4.6 4.7=100 H GLN 105 - HB3 ARG 78 far 0 76 0 - 9.0-28.7 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 6 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.5-4.0 4.1=100 H ARG 108 - HB2 ARG 378 far 5 95 5 - 5.6-43.3 H ARG 108 - HB2 ARG 78 far 2 95 3 - 4.3-26.1 H LEU 84 - HB2 ARG 78 far 2 87 3 - 5.3-11.7 H CYS 49 - HB2 ARG 378 far 0 100 0 - 6.7-42.8 H LEU 84 - HB2 ARG 378 far 0 87 0 - 8.1-39.6 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 3 assignments used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.6-4.6 4.7=100 H GLN 105 - HB2 ARG 78 far 0 76 0 - 8.1-28.8 H GLN 105 - HB2 ARG 378 far 0 76 0 - 9.9-45.4 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 - 9.1-28.2 Violated in 20 structures by 11.13 A. Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 6 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.0-3.3 1026/3.0=79, 2.9/272=79...(15) H ARG 108 - HG2 ARG 78 far 2 95 3 - 5.5-28.2 H LEU 84 - HG2 ARG 78 far 0 87 0 - 5.9-12.2 H CYS 49 - HG2 ARG 378 far 0 100 0 - 6.5-40.8 H ARG 108 - HG2 ARG 378 far 0 95 0 - 7.7-45.4 H LEU 84 - HG2 ARG 378 far 0 87 0 - 7.7-39.4 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 4 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 2.1-4.4 1035/3.0=75, 1034=71...(10) H GLU 60 - HB3 GLU 53 far 4 50 8 - 5.7-10.3 H GLU 60 - HB3 GLU 353 far 0 50 0 - 7.2-60.1 H GLN 105 - HG2 ARG 78 far 0 76 0 - 9.7-28.5 Violated in 1 structures by 0.04 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.0-4.3 1026/3.0=80, 2829/1.8=80...(12) H LEU 84 - HG3 ARG 78 far 15 98 15 - 5.5-12.3 H ARG 108 - HG3 ARG 78 far 2 78 3 - 5.7-27.7 H CYS 49 - HG3 ARG 378 far 0 97 0 - 7.1-41.0 H ARG 108 - HG3 ARG 378 far 0 78 0 - 7.7-44.6 H GLY 106 - HG3 ARG 78 far 0 63 0 - 8.1-27.7 H LEU 84 - HG3 ARG 378 far 0 98 0 - 8.1-39.9 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 3.4-6.0 295/2831=77, 1018/1.8=74...(6) H GLY 94 - HG3 ARG 378 far 0 83 0 - 9.4-46.6 Violated in 10 structures by 0.12 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 1.8-5.4 1035/3.0=89, 2830/1.8=87...(8) Violated in 1 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 18 assignments used, quality = 0.97: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 1.9-5.3 1020=95, 1021/1.8=90...(13) H LEU 84 + HD2 ARG 78 OK 31 98 38 85 4.8-13.1 1647/1642=61...(5) H LEU 84 - HD3 ARG 66 far 5 67 8 - 6.2-14.9 H CYS 49 - HD2 ARG 378 far 5 97 5 - 6.0-41.4 H LEU 84 - HD2 ARG 66 far 5 64 8 - 6.3-15.6 H ARG 108 - HD2 ARG 78 far 2 78 3 - 6.8-28.0 H LEU 84 - HD2 ARG 366 far 2 64 3 - 6.5-42.4 H GLY 106 - HD2 ARG 78 far 2 63 3 - 6.9-27.8 H ARG 108 - HD3 ARG 366 far 0 48 0 - 7.5-44.7 H ARG 108 - HD2 ARG 366 far 0 46 0 - 7.5-45.4 H LEU 84 - HD3 ARG 366 far 0 67 0 - 7.5-41.8 H LEU 84 - HD2 ARG 378 far 0 98 0 - 7.6-40.4 H ARG 108 - HD2 ARG 378 far 0 78 0 - 7.8-43.7 H GLY 106 - HD3 ARG 66 far 0 37 0 - 8.4-24.3 H CYS 49 - HD3 ARG 66 far 0 65 0 - 9.1-15.6 H GLY 106 - HD2 ARG 66 far 0 36 0 - 9.2-24.9 H ARG 108 - HD2 ARG 66 far 0 46 0 - 9.5-23.6 H ARG 108 - HD3 ARG 66 far 0 48 0 - 10.0-23.1 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 25 assignments used, quality = 0.45: H GLN 82 + HD2 ARG 78 OK 45 99 53 87 3.2-9.4 340/2839=60, 338/1067=39...(5) H GLU 114 - HD3 ARG 66 poor 19 39 48 - 4.2-29.2 H GLU 85 - HD2 ARG 78 poor 18 90 20 - 6.1-15.2 HE21 GLN 71 - HD3 ARG 66 far 10 68 15 - 6.1-11.4 H GLU 114 - HD3 ARG 366 far 4 39 10 - 4.7-48.7 H GLN 82 - HD3 ARG 366 far 3 68 5 - 4.6-44.0 H GLN 82 - HD2 ARG 366 far 3 66 5 - 3.3-44.6 H GLU 85 - HD2 ARG 366 far 3 56 5 - 6.5-45.2 H GLN 82 - HD2 ARG 378 far 2 99 3 - 6.7-42.1 H GLU 114 - HD2 ARG 66 lone 2 37 68 8 4.3-30.1 3.5/184=7 H GLU 114 - HD2 ARG 366 far 2 37 5 - 5.9-49.3 HE21 GLN 71 - HD2 ARG 66 far 2 66 3 - 5.5-12.5 H GLU 85 - HD3 ARG 66 far 1 58 3 - 6.6-16.0 H GLU 85 - HD3 ARG 366 far 1 58 3 - 7.0-44.6 H GLU 85 - HD2 ARG 66 far 1 56 3 - 6.4-16.7 H GLN 82 - HD3 ARG 66 far 0 68 0 - 7.1-18.6 H GLU 85 - HD2 ARG 378 far 0 90 0 - 7.4-42.0 H GLN 82 - HD2 ARG 66 far 0 66 0 - 7.4-18.4 H GLU 114 - HD2 ARG 78 far 0 65 0 - 7.5-28.2 H LEU 118 - HD3 ARG 66 far 0 46 0 - 7.5-26.6 H LEU 118 - HD3 ARG 366 far 0 46 0 - 8.5-52.9 H LEU 118 - HD2 ARG 66 far 0 44 0 - 8.9-27.5 H ALA 43 - HD2 ARG 78 far 0 100 0 - 9.4-28.2 H LEU 118 - HD2 ARG 366 far 0 44 0 - 9.5-51.2 H ALA 42 - HD2 ARG 78 far 0 85 0 - 9.6-29.9 Violated in 14 structures by 1.47 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 2 out of 7 assignments used, quality = 0.97: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 3.1-5.0 1021=95, 1020/1.8=92...(12) H LEU 84 + HD3 ARG 78 OK 26 98 33 80 5.4-13.2 3.5/2812=68...(3) H ARG 108 - HD3 ARG 78 far 4 78 5 - 5.9-29.2 H CYS 49 - HD3 ARG 378 far 2 97 3 - 5.3-42.1 H GLY 106 - HD3 ARG 78 far 2 63 3 - 6.4-29.3 H ARG 108 - HD3 ARG 378 far 0 78 0 - 8.2-42.6 H LEU 84 - HD3 ARG 378 far 0 98 0 - 9.0-39.1 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 2 assignments used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 1.9-4.9 1030=91, 2830/3.0=86...(11) H GLN 105 - HD3 ARG 78 far 0 76 0 - 9.2-28.7 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 9 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 2.0-5.3 1030/1.8=93, 2830/3.0=86...(13) H GLU 60 - HD2 ARG 66 far 2 43 5 - 6.5-11.6 H GLN 105 - HD3 ARG 66 far 1 46 3 - 6.7-22.8 H SER 79 - HD2 ARG 366 far 0 61 0 - 7.0-39.4 H GLU 60 - HD3 ARG 66 far 0 45 0 - 7.6-11.6 H GLN 105 - HD2 ARG 66 far 0 44 0 - 7.8-23.3 H SER 79 - HD3 ARG 366 far 0 63 0 - 8.2-38.9 H GLN 105 - HD2 ARG 78 far 0 76 0 - 9.7-27.3 H SER 79 - HD2 ARG 378 far 0 96 0 - 9.8-43.7 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 8 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 6 73 8 - 4.5-9.5 HA GLU 41 - HB3 SER 79 far 0 89 0 - 7.6-24.3 HA PRO 109 - HB3 SER 79 far 0 95 0 - 9.0-30.9 HA SER 79 - HB3 SER 379 far 0 100 0 - 9.1-47.6 HA GLU 41 - HB3 SER 379 far 0 89 0 - 9.6-43.3 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 9.6-46.7 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 5 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 5.8-11.2 HA GLN 71 - HB2 SER 79 far 0 71 0 - 8.2-16.9 HB3 SER 111 - HB2 SER 79 far 0 97 0 - 8.6-26.0 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 9.6-46.7 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 6 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 2 100 3 - 3.7-11.1 HA ARG 46 - HA SER 379 far 0 76 0 - 8.8-42.9 HB3 SER 79 - HA SER 379 far 0 99 0 - 9.1-47.6 HB3 SER 111 - HA SER 79 far 0 97 0 - 9.6-25.6 HD2 PRO 75 - HA SER 379 far 0 100 0 - 9.8-42.0 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 2.3-4.3 4.5=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 7.8-46.2 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 = 0.95: H GLU 81 + HB3 SER 79 OK 95 99 100 96 3.4-5.2 334/332=72, 344/1.8=50...(5) H GLU 81 - HB3 SER 379 far 0 99 0 - 8.3-47.6 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 3 assignments used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.8 4.2=100 H GLN 105 - HB3 SER 79 far 0 60 0 - 6.6-27.9 H SER 79 - HB3 SER 379 far 0 99 0 - 9.2-46.2 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 4 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 7 97 8 - 5.3-13.8 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 5.7-49.6 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 9 assignments used, quality = 0.65: QD1 LEU 84 + HB3 LYS 80 OK 65 100 65 100 2.5-10.4 2860/1.8=84, 2861/3.0=74...(7) ?HB3 LEU 73 - HB3 LYS 80 poor 19 95 20 - 5.3-13.8 QD2 LEU 45 - HB3 LYS 380 far 10 96 10 - 2.3-23.8 QD1 LEU 84 - HB3 LYS 380 far 5 100 5 - 4.5-21.3 QD1 LEU 87 - HB3 LYS 380 far 5 100 5 - 4.9-23.7 QD2 LEU 89 - HB3 LYS 80 far 5 100 5 - 5.8-15.6 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.7-11.6 QD2 LEU 89 - HB3 LYS 380 far 0 100 0 - 10.0-30.6 Violated in 13 structures by 1.24 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LYS 80 - HB3 LYS 380 far 5 100 5 - 3.1-49.0 QB ARG 66 - HB3 LYS 80 far 2 90 3 - 5.0-17.9 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 6.3-29.9 HB3 PRO 109 - HB3 LYS 80 far 0 98 0 - 7.9-24.7 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 2 out of 20 assignments used, quality = 0.85: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 1.9-3.5 3.4=100 QE MET 83 + HB3 LYS 80 OK 37 98 43 90 1.6-9.0 8123/3.0=54, 8127/3.0=32...(6) QB LEU 84 - HB3 LYS 80 poor 20 98 20 - 3.7-10.2 HB2 ARG 108 - HB3 LYS 80 far 10 100 10 - 1.8-25.4 HB2 LEU 45 - HB3 LYS 380 far 10 98 10 - 2.1-47.2 QE MET 83 - HB3 LYS 380 far 7 98 8 - 4.1-19.8 QB ARG 48 - HB3 LYS 380 far 4 87 5 - 4.1-34.1 HG2 ARG 70 - HB3 LYS 80 far 4 83 5 - 4.0-19.4 QD LYS 80 - HB3 LYS 380 far 4 76 5 - 3.7-33.4 HG2 ARG 70 - HB3 LYS 380 far 2 83 3 - 3.2-44.5 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 6.0-32.7 HG2 ARG 78 - HB3 LYS 380 far 0 100 0 - 6.1-40.9 HG3 PRO 109 - HB3 LYS 80 far 0 90 0 - 6.7-22.6 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 6.7-12.7 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 7.0-11.0 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 8.9-48.2 HB2 ARG 108 - HB3 LYS 380 far 0 100 0 - 9.0-45.5 HG3 ARG 103 - HB3 LYS 80 far 0 81 0 - 9.2-25.9 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 ?HB3 LEU 73 - QD LYS 80 far 5 97 5 - 5.0-12.3 HG3 LYS 80 - QD LYS 380 far 3 100 3 - 4.7-35.3 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 8 assignments used, quality = 0.36: QD1 LEU 84 + QD LYS 80 OK 36 100 38 97 3.7-8.3 2860/289=60, 2849/3.4=55...(5) QD2 LEU 45 - QD LYS 380 far 10 96 10 - 2.2-07.6 ?HB3 LEU 73 - QD LYS 80 far 7 95 8 - 5.0-12.3 QD1 LEU 84 - QD LYS 380 far 5 100 5 - 4.8-07.3 QD1 LEU 87 - QD LYS 380 far 0 100 0 - 6.7-07.8 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 7.3-11.5 QD2 LEU 89 - QD LYS 80 far 0 100 0 - 7.6-15.9 Violated in 19 structures by 2.04 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 18 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 45 - HG3 LYS 380 far 10 96 10 - 2.4-45.9 HB2 ARG 108 - HG3 LYS 80 far 6 83 8 - 2.3-25.2 QD LYS 80 - HG3 LYS 380 far 2 100 3 - 4.7-35.3 QB LEU 84 - HG3 LYS 80 far 2 96 3 - 5.2-11.2 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 5.8-44.3 HG2 ARG 78 - HG3 LYS 380 far 0 71 0 - 6.2-42.9 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 6.5-31.7 HG LEU 89 - HG3 LYS 80 far 0 96 0 - 6.7-17.5 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 6.7-11.4 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 6.9-19.4 HG3 PRO 109 - HG3 LYS 80 far 0 100 0 - 6.9-23.0 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 7.5-14.2 HB2 ARG 108 - HG3 LYS 380 far 0 83 0 - 8.7-47.5 HG3 ARG 103 - HG3 LYS 80 far 0 100 0 - 9.3-27.9 HB2 LEU 86 - HG3 LYS 380 far 0 81 0 - 9.9-47.1 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.9 4.1=100 HE3 LYS 80 - HG2 LYS 380 far 7 100 8 - 4.3-49.0 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 6 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-4.0 4.1=100 HE2 LYS 80 - HG2 LYS 380 far 5 100 5 - 3.4-49.7 HD2 ARG 78 - HG2 LYS 380 far 5 92 5 - 5.2-41.7 HB2 CYS 49 - HG2 LYS 380 far 2 100 3 - 5.2-46.8 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 6.7-12.2 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 9.9-44.6 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 7 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-4.5 5.0=100 HE2 LYS 80 - HB3 LYS 380 far 5 100 5 - 3.2-48.7 HB2 CYS 49 - HB3 LYS 380 far 5 100 5 - 5.2-49.4 HD2 ARG 78 - HB3 LYS 380 far 5 92 5 - 4.7-42.8 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 7.1-11.6 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 7.9-45.5 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 8.7-19.3 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-4.6 5.0=100 HE3 LYS 80 - HB3 LYS 380 far 5 100 5 - 4.7-48.0 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 4 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 80 - HB2 LYS 380 far 5 100 5 - 4.4-50.0 ?HB3 LEU 73 - HB2 LYS 80 far 2 97 3 - 5.5-13.4 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 9 assignments used, quality = 0.52: QD1 LEU 84 + HB2 LYS 80 OK 52 100 53 100 4.0-9.9 2849/1.8=75, 2861/3.0=69...(7) QD2 LEU 45 - HB2 LYS 380 far 10 96 10 - 3.0-23.3 QD1 LEU 84 - HB2 LYS 380 far 5 100 5 - 5.6-21.2 QD1 LEU 87 - HB2 LYS 380 far 5 100 5 - 5.6-23.4 ?HB3 LEU 73 - HB2 LYS 80 far 5 95 5 - 5.5-13.4 QD2 LEU 89 - HB2 LYS 80 far 2 100 3 - 6.0-16.8 QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.9-11.6 QD2 LEU 89 - HB2 LYS 380 far 0 100 0 - 9.5-30.1 Violated in 16 structures by 1.40 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 9 assignments used, quality = 0.77: QD1 LEU 84 + HA LYS 80 OK 77 100 78 100 2.9-9.0 2860/3.0=57, 2849/3.0=54...(12) ?HB3 LEU 73 - HA LYS 80 far 17 95 18 - 4.6-11.5 QD1 LEU 84 - HA LYS 380 far 10 100 10 - 3.7-19.5 QD2 LEU 45 - HA LYS 380 far 10 96 10 - 3.2-21.8 QD1 LEU 87 - HA LYS 380 far 2 100 3 - 5.5-21.9 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 6.5-10.6 QD2 LEU 89 - HA LYS 80 far 0 100 0 - 7.0-14.9 QD2 LEU 89 - HA LYS 380 far 0 100 0 - 9.5-28.7 Violated in 13 structures by 0.86 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 15 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 45 - HE3 LYS 380 far 5 96 5 - 4.1-44.9 HB2 ARG 108 - HE3 LYS 80 far 4 83 5 - 4.4-28.2 QD LYS 80 - HE3 LYS 380 far 2 100 3 - 3.5-33.8 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 5.6-11.5 HG LEU 89 - HE3 LYS 80 far 0 96 0 - 5.6-18.9 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 6.7-43.0 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 7.0-11.1 HG3 PRO 109 - HE3 LYS 80 far 0 100 0 - 7.8-25.8 HB2 ARG 108 - HE3 LYS 380 far 0 83 0 - 7.9-46.0 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 8.1-18.9 HB2 LEU 86 - HE3 LYS 80 far 0 81 0 - 8.2-15.6 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 8.3-29.8 HG2 ARG 78 - HE3 LYS 380 far 0 71 0 - 8.3-43.4 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 8 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-3.9 4.1=85, 2870/1.8=76...(10) HG2 LYS 80 - HE3 LYS 380 far 2 100 3 - 4.3-49.0 HG LEU 45 - HE3 LYS 380 far 2 97 3 - 3.5-43.5 QG ARG 46 - HE3 LYS 380 far 0 78 0 - 7.2-25.0 QG ARG 48 - HE3 LYS 380 far 0 99 0 - 7.4-33.2 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 8.7-16.2 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 9.3-17.7 Violated in 1 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 1.8-4.5 289/2.5=88, 2868/1.8=78...(15) HB2 LYS 80 - HE3 LYS 380 far 5 100 5 - 3.2-48.4 QB ARG 66 - HE3 LYS 80 far 0 90 0 - 8.3-18.7 HB3 PRO 109 - HE3 LYS 80 far 0 98 0 - 8.9-27.6 QB ARG 66 - HE3 LYS 380 far 0 90 0 - 9.3-27.1 Violated in 11 structures by 0.09 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-4.1 4.1=100 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 5.6-50.1 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 5 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 6.0-48.9 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 6.7-11.7 HB2 CYS 49 - HE3 LYS 380 far 0 100 0 - 7.0-46.6 HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 7.7-42.8 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 80 - HE2 LYS 380 far 0 100 0 - 6.0-48.9 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 1.9-4.4 289/2.5=87, 1.8/2871=77...(16) HB2 LYS 80 - HE2 LYS 380 far 5 100 5 - 2.1-49.0 QB ARG 66 - HE2 LYS 80 far 0 90 0 - 8.2-17.4 QB ARG 66 - HE2 LYS 380 far 0 90 0 - 8.5-28.7 Violated in 6 structures by 0.05 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 11 76 15 - 3.0-9.6 HB2 LEU 45 - HE2 LYS 380 far 5 100 5 - 4.0-46.3 QD LYS 80 - HE2 LYS 380 far 2 98 3 - 3.4-34.3 HB2 ARG 108 - HE2 LYS 80 far 0 95 0 - 5.5-27.8 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 5.7-42.3 HG LEU 89 - HE2 LYS 80 far 0 85 0 - 6.4-19.5 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 6.4-10.2 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 6.5-11.1 QE MET 83 - HE2 LYS 380 far 0 76 0 - 6.5-18.7 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 7.5-18.3 HB2 ARG 108 - HE2 LYS 380 far 0 95 0 - 8.5-46.5 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 8.6-31.4 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 8.6-14.6 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 8.9-44.0 HG3 PRO 109 - HE2 LYS 80 far 0 100 0 - 9.6-25.7 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 8 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.0 4.1=83, 2863/1.8=73...(10) HG2 LYS 80 - HE2 LYS 380 far 2 100 3 - 3.4-49.7 HG LEU 45 - HE2 LYS 380 far 2 97 3 - 4.6-45.2 QG ARG 48 - HE2 LYS 380 far 0 99 0 - 6.8-34.7 QG ARG 46 - HE2 LYS 380 far 0 78 0 - 8.3-26.6 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 9.1-17.3 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 9.9-17.0 Violated in 7 structures by 0.03 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 10 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.0-4.5 1.8/2868=77, 2872/1.8=73...(16) QG ARG 108 - HE2 LYS 80 far 5 98 5 - 5.5-23.9 HB3 LYS 80 - HE2 LYS 380 far 4 81 5 - 3.2-48.7 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.8-10.6 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 6.7-42.3 QG ARG 108 - HE2 LYS 380 far 0 98 0 - 6.8-28.6 HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 7.0-43.8 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 7.4-18.2 HB2 ARG 44 - HE2 LYS 380 far 0 89 0 - 8.5-46.3 Violated in 7 structures by 0.05 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 10 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...(14) QG ARG 108 - HE3 LYS 80 far 5 100 5 - 4.8-23.5 HB3 LYS 80 - HE3 LYS 380 far 2 63 3 - 4.7-48.0 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 6.1-11.7 HB3 ARG 78 - HE3 LYS 380 far 0 100 0 - 6.2-43.3 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 7.5-43.0 HB2 ARG 44 - HE3 LYS 380 far 0 73 0 - 8.0-44.6 HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 8.2-18.6 QG ARG 108 - HE3 LYS 380 far 0 100 0 - 8.3-28.3 Violated in 9 structures by 0.08 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 6 assignments used, quality = 0.69: QB PRO 75 + HE3 LYS 80 OK 69 100 73 95 2.2-13.6 2696/2864=76...(3) QB GLN 105 - HE3 LYS 80 far 7 99 8 - 6.1-26.3 HG3 PRO 40 - HE3 LYS 80 far 2 78 3 - 5.4-24.8 HG2 PRO 109 - HE3 LYS 80 far 0 89 0 - 6.9-25.6 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 7.0-30.2 HB3 PRO 38 - HE3 LYS 380 far 0 98 0 - 9.7-37.8 Violated in 10 structures by 1.28 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 9 assignments used, quality = 0.55: QB PRO 75 + HE2 LYS 80 OK 55 81 70 98 1.9-12.2 2879/2.5=91...(3) QB GLU 85 - HE2 LYS 80 far 9 95 10 - 4.7-12.1 QB GLN 105 - HE2 LYS 80 far 7 92 8 - 5.1-26.3 HG3 PRO 40 - HE2 LYS 80 far 2 100 3 - 6.1-23.6 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 7.2-30.8 HG2 PRO 109 - HE2 LYS 80 far 0 100 0 - 8.7-25.1 QG GLU 90 - HE2 LYS 80 far 0 57 0 - 9.7-18.8 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 9.7-33.0 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 9.8-27.1 Violated in 8 structures by 1.09 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 4.1=98, 1.8/2870=81...(11) HG3 LYS 80 - HE2 LYS 380 far 2 99 3 - 4.7-50.8 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 9 assignments used, quality = 0.92: HA SER 79 + HE3 LYS 80 OK 74 100 90 83 2.5-6.5 3.6/1037=55, 2877/1.8=41...(4) HB2 SER 79 + HE3 LYS 80 OK 67 100 90 75 2.0-6.9 4.5/1037=46, 2877/1.8=39 HA SER 79 - HE3 LYS 380 far 2 100 3 - 5.2-46.4 HA VAL 77 - HE3 LYS 80 far 2 92 3 - 6.0-13.0 HA GLU 41 - HE3 LYS 380 far 0 68 0 - 6.5-41.5 HA GLU 41 - HE3 LYS 80 far 0 68 0 - 7.4-22.1 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 7.5-44.6 HA PRO 109 - HE3 LYS 80 far 0 78 0 - 7.9-29.2 HA VAL 77 - HE3 LYS 380 far 0 92 0 - 9.1-44.5 Violated in 6 structures by 0.07 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 9 assignments used, quality = 0.97: HA SER 79 + HE2 LYS 80 OK 86 100 98 89 2.1-5.7 3.6/1039=55, 2876/1.8=38...(6) HB2 SER 79 + HE2 LYS 80 OK 81 100 95 85 2.2-6.2 4.5/1039=45, 2876/1.8=35...(6) HA SER 79 - HE2 LYS 380 far 2 100 3 - 5.3-47.2 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.1-12.9 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 7.1-45.2 HA GLU 41 - HE2 LYS 380 far 0 85 0 - 7.7-43.3 HA GLU 41 - HE2 LYS 80 far 0 85 0 - 7.8-22.4 HA VAL 77 - HE2 LYS 380 far 0 78 0 - 8.8-44.8 HA PRO 109 - HE2 LYS 80 far 0 92 0 - 9.5-28.8 Violated in 1 structures by 0.01 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 13 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 1.9-3.5 3.4=100 QG ARG 108 - QD LYS 80 far 7 100 8 - 4.5-19.9 HB3 LYS 80 - QD LYS 380 far 3 63 5 - 3.7-33.4 HG3 ARG 70 - QD LYS 380 far 2 100 3 - 4.6-26.6 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 5.3-15.4 HB2 ARG 44 - QD LYS 380 far 0 73 0 - 5.9-29.2 HB3 ARG 78 - QD LYS 380 far 0 100 0 - 5.9-28.3 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.9-10.1 QG ARG 108 - QD LYS 380 far 0 100 0 - 7.1-15.6 HB2 ARG 44 - QD LYS 80 far 0 73 0 - 9.0-17.9 QB ALA 63 - QD LYS 80 far 0 76 0 - 9.1-20.0 Violated in 3 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 12 assignments used, quality = 0.47: QB PRO 75 + QD LYS 80 OK 47 81 68 87 2.0-11.7 2696/289=57, 2874/2.5=43...(4) QB GLN 105 - QD LYS 80 far 14 92 15 - 3.5-23.0 QB GLU 85 - QD LYS 80 far 5 95 5 - 5.0-10.9 QB PRO 75 - QD LYS 380 far 4 81 5 - 4.5-17.4 HG3 PRO 40 - QD LYS 80 far 0 100 0 - 5.9-21.6 HG2 PRO 109 - QD LYS 80 far 0 100 0 - 7.6-22.4 QB GLU 67 - QD LYS 80 far 0 96 0 - 7.9-17.6 HB3 PRO 38 - QD LYS 380 far 0 57 0 - 8.0-20.8 QB GLU 85 - QD LYS 380 far 0 95 0 - 9.0-17.8 QB GLU 67 - QD LYS 380 far 0 96 0 - 9.1-11.9 HG3 PRO 40 - QD LYS 380 far 0 100 0 - 9.6-23.3 QG GLU 90 - QD LYS 380 far 0 57 0 - 9.9-18.9 Violated in 9 structures by 1.26 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 HE2 LYS 80 - QD LYS 380 far 2 100 3 - 3.4-34.3 HB2 CYS 49 - QD LYS 380 far 0 100 0 - 5.6-30.4 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.3-11.1 HD2 ARG 78 - QD LYS 380 far 0 78 0 - 6.8-27.1 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 8.4-19.1 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 9.3-27.1 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 2 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 far 5 100 5 - 3.5-33.8 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 8 assignments used, quality = 0.00: HG2 GLU 41 - HG3 LYS 380 far 2 100 3 - 5.5-40.7 QB GLN 107 - HG3 LYS 80 lone 0 93 25 1 2.3-22.7 HG3 GLU 76 - HG3 LYS 380 far 0 60 0 - 7.4-46.1 HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 7.5-13.7 HG2 GLU 41 - HG3 LYS 80 far 0 100 0 - 8.3-23.8 HB2 LEU 87 - HG3 LYS 380 far 0 93 0 - 8.5-45.8 HB2 LEU 87 - HG3 LYS 80 far 0 93 0 - 8.7-16.5 QB GLN 107 - HG3 LYS 380 far 0 93 0 - 9.4-35.3 Violated in 18 structures by 2.68 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 9 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 45 - HG3 LYS 380 far 5 97 5 - 4.0-45.7 HG2 LYS 80 - HG3 LYS 380 far 2 100 3 - 4.6-50.8 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 6.3-17.4 QG ARG 48 - HG3 LYS 380 far 0 99 0 - 6.5-35.0 QG ARG 46 - HG3 LYS 380 far 0 78 0 - 7.8-26.8 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 8.2-17.0 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 8 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 44 - HG3 LYS 380 far 2 100 3 - 4.8-46.9 HG3 ARG 78 - HG3 LYS 80 far 2 85 3 - 5.1-11.7 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 5.7-49.6 HG3 ARG 78 - HG3 LYS 380 far 0 85 0 - 6.2-42.8 HB2 ARG 44 - HG3 LYS 80 far 0 100 0 - 10.0-21.4 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 4 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 - HG2 LYS 380 far 5 100 5 - 4.6-50.8 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 8 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HB2 LYS 380 far 5 100 5 - 3.1-49.0 HB2 ARG 44 - HB2 LYS 380 far 2 100 3 - 4.2-47.9 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 6.6-11.5 HG3 ARG 78 - HB2 LYS 380 far 0 85 0 - 7.8-43.3 HB2 ARG 44 - HB2 LYS 80 far 0 100 0 - 9.3-19.9 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 9 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 HG LEU 45 - HB3 LYS 380 far 10 97 10 - 3.9-47.4 QG ARG 48 - HB3 LYS 380 far 2 99 3 - 4.6-36.1 ?HB3 LEU 73 - HB3 LYS 80 far 2 45 5 - 5.3-13.8 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 5.4-48.5 QG ARG 46 - HB3 LYS 380 far 0 78 0 - 6.9-28.0 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 7.5-18.4 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 8.1-16.0 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.1-4.3 4.5=100 H GLU 81 - HB2 LYS 380 far 5 99 5 - 4.7-49.6 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.8-4.5 4.5=100 H GLU 81 - HB3 LYS 380 far 5 99 5 - 4.8-49.8 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: HZ2 TRP 72 - HG3 LYS 80 far 0 97 0 - 6.8-15.7 HH2 TRP 72 - HG3 LYS 80 far 0 78 0 - 7.3-17.3 H ARG 103 - HG3 LYS 80 far 0 85 0 - 9.1-26.6 H GLU 67 - HG3 LYS 80 far 0 96 0 - 9.6-21.2 Violated in 20 structures by 5.87 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: H LEU 89 - HG3 LYS 80 far 0 96 0 - 9.6-16.2 Violated in 20 structures by 8.55 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 1.8-3.8 1039=96, 1037/1.8=89...(16) H LYS 80 - HE2 LYS 380 far 5 96 5 - 4.4-48.2 Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 1.9-5.0 2896/2.5=81, 1044=81...(11) H GLU 81 - HE2 LYS 380 far 2 100 3 - 6.3-49.0 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 1.9-4.2 1037=99, 1039/1.8=96...(14) H LYS 80 - HE3 LYS 380 far 2 100 3 - 4.8-47.5 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 1.8-5.1 1049/3.4=87, 1047/2.5=81...(7) H GLU 81 - QD LYS 380 far 2 99 3 - 6.4-33.7 Violated in 5 structures by 0.02 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 1.6-4.1 5.3=100 H LYS 80 - QD LYS 380 far 7 100 8 - 4.6-33.0 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 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.1-3.7 4.1=100 H LYS 80 - HB3 LYS 380 far 5 100 5 - 3.1-47.4 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 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.6 4.1=100 H LYS 80 - HB2 LYS 380 far 5 100 5 - 2.7-47.5 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 2 assignments used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.0-3.6 3.6=100 H GLU 81 - HA LYS 380 far 5 99 5 - 4.9-47.8 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 2 assignments used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-2.9 3.0=100 H LYS 80 - HA LYS 380 far 5 100 5 - 3.9-45.4 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 = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 99 2.9-5.9 350/3.6=64, 353/2904=53...(10) H MET 83 - HA LYS 380 far 5 97 5 - 6.0-45.4 Violated in 3 structures by 0.10 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 6 assignments used, quality = 0.87: H LEU 84 + HA LYS 80 OK 87 99 88 100 2.6-7.5 3025/2861=77...(10) H GLY 106 - HA LYS 80 far 14 95 15 - 4.8-23.2 H ARG 78 - HA LYS 80 lone 6 65 65 15 5.6-7.8 1647/8127=9, 2985/2990=5 H LEU 84 - HA LYS 380 far 5 99 5 - 5.8-45.2 H CYS 49 - HA LYS 380 far 3 68 5 - 5.1-47.7 H ARG 78 - HA LYS 380 far 3 65 5 - 6.0-41.8 Violated in 9 structures by 0.44 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 98 99 100 99 3.3-5.1 335/3.6=83, 338/2903=62...(9) H GLU 85 + HA LYS 80 OK 34 90 40 94 4.1-8.9 5.0/2861=53, 355/2904=50...(7) H GLN 82 - HA LYS 380 far 0 99 0 - 7.0-46.7 H GLU 85 - HA LYS 380 far 0 90 0 - 8.1-47.7 H ALA 42 - HA LYS 380 far 0 85 0 - 8.6-41.0 H ALA 43 - HA LYS 380 far 0 100 0 - 9.0-41.0 Violated in 1 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 1 out of 12 assignments used, quality = 0.95: HA GLU 81 + HG2 GLU 81 OK 95 96 100 100 2.5-4.2 2907/1.8=78, 4.1=70...(14) HA2 GLY 110 - HG2 GLU 85 far 4 37 10 - 4.3-24.3 HA GLU 81 - HG2 GLU 85 lone 3 58 38 15 1.8-10.4 2916/1085=12, 294=3 HA2 GLY 110 - HG2 GLU 81 far 2 68 3 - 4.0-28.8 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 5.2-54.2 HA2 GLY 110 - HG2 GLU 381 far 0 68 0 - 5.3-44.4 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 6.3-52.4 HD2 PRO 40 - HG2 GLU 81 far 0 100 0 - 7.0-28.5 HD2 PRO 40 - HG2 GLU 381 far 0 100 0 - 7.9-41.5 HA2 GLY 110 - HG2 GLU 385 far 0 37 0 - 8.4-45.4 HA ARG 48 - HG2 GLU 385 far 0 60 0 - 8.8-54.4 HA ARG 48 - HG2 GLU 85 far 0 60 0 - 9.3-15.6 Violated in 16 structures by 0.14 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 6 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.4-3.7 1375=96, 2906/1.8=64...(14) HA2 GLY 110 - HG3 GLU 81 far 2 68 3 - 4.5-28.9 HA2 GLY 110 - HG3 GLU 381 far 0 68 0 - 6.7-44.6 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 6.9-53.1 HD2 PRO 40 - HG3 GLU 81 far 0 100 0 - 7.9-27.7 HD2 PRO 40 - HG3 GLU 381 far 0 100 0 - 9.4-42.0 Violated in 11 structures by 0.09 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 18 assignments used, quality = 0.97: H GLN 82 + HG2 GLU 81 OK 94 100 98 96 2.1-5.1 2914/1.8=56, 1062/3.0=56...(7) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 1.6-4.4 1085=85, 3037/1.8=64...(5) H GLU 85 - HG2 GLU 81 far 8 85 10 - 3.7-10.2 H GLN 82 - HG2 GLU 85 far 6 65 10 - 4.0-8.3 H GLU 85 - HG2 GLU 381 far 4 85 5 - 3.7-51.6 H GLN 82 - HG2 GLU 381 far 2 100 3 - 4.6-50.3 H GLN 82 - HG2 GLU 385 far 0 65 0 - 5.3-52.3 H GLU 114 - HG2 GLU 85 far 0 41 0 - 5.4-21.5 H ALA 42 - HG2 GLU 381 far 0 78 0 - 5.7-44.8 H LEU 118 - HG2 GLU 385 far 0 47 0 - 6.1-55.3 H GLU 114 - HG2 GLU 81 far 0 73 0 - 6.4-26.4 H ALA 42 - HG2 GLU 81 far 0 78 0 - 6.4-25.0 H GLU 85 - HG2 GLU 385 far 0 49 0 - 6.9-53.4 H ALA 43 - HG2 GLU 381 far 0 100 0 - 7.1-44.8 H ALA 43 - HG2 GLU 81 far 0 100 0 - 7.4-23.0 H LEU 118 - HG2 GLU 85 far 0 47 0 - 8.2-18.3 H GLU 114 - HG2 GLU 385 far 0 41 0 - 8.2-49.1 HE21 GLN 71 - HG2 GLU 381 far 0 97 0 - 8.5-41.8 Violated in 1 structures by 0.02 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.0-4.5 1051/1.8=88, 1052=68...(9) H GLU 81 - HG2 GLU 85 poor 15 65 23 - 4.2-11.0 H GLU 81 - HG2 GLU 385 far 2 65 3 - 5.4-53.2 H GLU 81 - HG2 GLU 381 far 0 100 0 - 7.3-51.3 Violated in 7 structures by 0.10 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.9-4.0 1051=83, 2912/1.8=81...(8) H GLU 81 - HG3 GLU 381 far 0 100 0 - 7.7-51.9 Violated in 1 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 10 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 1.8-4.2 1058=76, 1062/3.0=73...(9) H GLU 85 - HG3 GLU 81 poor 17 85 20 - 3.9-9.7 H GLN 82 - HG3 GLU 381 far 5 100 5 - 4.8-51.0 H GLU 85 - HG3 GLU 381 far 4 85 5 - 4.9-52.2 H GLU 114 - HG3 GLU 81 far 2 73 3 - 5.3-26.0 H ALA 42 - HG3 GLU 381 far 0 78 0 - 7.1-45.3 H ALA 42 - HG3 GLU 81 far 0 78 0 - 8.1-24.0 H ALA 43 - HG3 GLU 381 far 0 100 0 - 8.7-45.3 H ALA 43 - HG3 GLU 81 far 0 100 0 - 9.1-22.1 HE21 GLN 71 - HG3 GLU 381 far 0 97 0 - 9.9-42.2 Violated in 3 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-2.9 3.0=100 H GLU 81 - HA GLU 381 far 0 100 0 - 9.7-51.5 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 8 assignments used, quality = 0.97: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.3-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 39 97 58 69 2.4-8.6 355/2917=53, 356/2918=32...(4) H ALA 42 - HA GLU 381 far 0 95 0 - 6.7-45.1 H GLU 85 - HA GLU 381 far 0 97 0 - 7.1-51.3 H ALA 43 - HA GLU 381 far 0 100 0 - 7.4-45.1 H GLN 82 - HA GLU 381 far 0 95 0 - 7.5-50.3 HE21 GLN 71 - HA GLU 381 far 0 100 0 - 9.2-41.1 H ALA 42 - HA GLU 81 far 0 95 0 - 9.5-22.2 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 6 assignments used, quality = 0.68: H LEU 84 + HA GLU 81 OK 68 100 88 77 2.9-6.6 337/3.0=45, 353/2918=42...(4) H GLY 106 - HA GLU 81 far 6 83 8 - 5.3-23.4 H ARG 78 - HA GLU 81 far 4 83 5 - 5.1-10.4 H ARG 78 - HA GLU 381 far 0 83 0 - 7.9-43.6 H LEU 84 - HA GLU 381 far 0 100 0 - 8.1-48.9 H CYS 49 - HA GLU 381 far 0 85 0 - 9.1-51.7 Violated in 13 structures by 0.63 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 99 3.0-4.9 338/3.6=82, 353/2917=77...(5) H MET 83 - HA GLU 381 far 0 90 0 - 8.7-49.2 Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 25 assignments used, quality = 0.99: H GLN 82 + HB3 GLU 81 OK 98 100 100 98 2.2-4.2 4.5=62, 2922/1.8=58...(8) H GLU 114 + HB3 GLU 113 OK 27 28 100 96 2.0-3.7 4.6=60, 3817/3.0=47...(6) H GLU 85 - HB3 GLU 81 lone 4 85 28 15 2.5-9.7 2916/3.0=15 H GLU 85 - HB3 GLU 381 far 2 85 3 - 5.4-52.9 H GLU 114 - HB3 GLU 81 far 2 73 3 - 4.9-26.6 H GLU 114 - HB3 GLU 413 far 1 28 5 - 4.6-52.3 H LEU 118 - HB3 GLU 413 far 0 33 0 - 6.2-53.7 H GLU 85 - HB2 ARG 74 far 0 67 0 - 6.7-15.9 H ALA 43 - HB2 ARG 374 far 0 85 0 - 7.2-39.9 H GLN 82 - HB3 GLU 381 far 0 100 0 - 7.2-51.9 H ALA 42 - HB3 GLU 81 far 0 78 0 - 7.4-24.6 H GLN 82 - HB3 GLU 113 far 0 47 0 - 7.5-24.9 H GLU 85 - HB2 ARG 374 far 0 67 0 - 7.6-40.4 H GLN 82 - HB2 ARG 74 far 0 85 0 - 7.6-13.5 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 7.6-14.1 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.8-9.8 H GLU 114 - HB2 ARG 74 far 0 57 0 - 8.1-28.9 H ALA 43 - HB3 GLU 81 far 0 100 0 - 8.2-22.6 H ALA 42 - HB2 ARG 374 far 0 61 0 - 8.4-38.4 H ALA 42 - HB3 GLU 381 far 0 78 0 - 8.4-46.6 H GLU 85 - HB3 GLU 113 far 0 34 0 - 8.4-22.4 HE21 GLN 71 - HB3 GLU 113 far 0 43 0 - 8.5-31.4 HE21 GLN 71 - HB3 GLU 381 far 0 97 0 - 9.0-42.9 H GLU 114 - HB2 ARG 374 far 0 57 0 - 9.2-50.2 H ALA 43 - HB3 GLU 381 far 0 100 0 - 9.8-46.6 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.1-3.7 3.9=89, 2921/1.8=75...(10) H GLU 81 - HB2 ARG 74 far 0 85 0 - 5.7-13.6 H GLU 81 - HB3 GLU 113 far 0 47 0 - 7.4-26.1 H GLU 81 - HB2 ARG 374 far 0 85 0 - 8.6-41.1 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.6 3.9=88, 2920/1.8=74...(9) H GLU 81 - HB2 GLU 113 far 0 66 0 - 6.8-25.0 H GLU 81 - HB2 GLU 381 far 0 100 0 - 9.4-53.4 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 17 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 98 100 100 98 1.9-4.5 1062/1.8=77, 4.5=51...(7) H GLU 114 + HB2 GLU 113 OK 39 42 100 94 2.1-3.6 4.6=50, 1280/1.8=45...(5) H GLU 85 - HB2 GLU 81 poor 19 85 23 - 3.0-10.4 H GLU 85 - HB2 GLU 381 far 2 85 3 - 4.9-53.2 H GLU 114 - HB2 GLU 413 far 2 42 5 - 4.5-51.0 H GLU 114 - HB2 GLU 81 far 0 73 0 - 5.9-26.3 H GLN 82 - HB2 GLU 113 far 0 66 0 - 6.3-23.9 H GLN 82 - HB2 GLU 381 far 0 100 0 - 6.8-52.2 H GLU 85 - HB2 GLU 113 far 0 50 0 - 7.0-21.4 H LEU 118 - HB2 GLU 413 far 0 49 0 - 7.0-52.6 HE21 GLN 71 - HB2 GLU 113 far 0 62 0 - 7.3-30.2 H ALA 42 - HB2 GLU 381 far 0 78 0 - 7.6-46.8 H ALA 42 - HB2 GLU 81 far 0 78 0 - 8.1-24.5 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.6-10.5 H ALA 43 - HB2 GLU 81 far 0 100 0 - 8.7-22.4 H ALA 43 - HB2 GLU 381 far 0 100 0 - 8.8-46.8 HE21 GLN 71 - HB2 GLU 413 far 0 62 0 - 9.1-49.4 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 14 90 15 - 4.3-18.8 HA SER 111 - QB GLN 382 far 0 90 0 - 7.4-26.6 Violated in 17 structures by 3.85 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 99 4.4-4.6 ~2632=65, ~2341=65...(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 4 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.0-3.5 272=83, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.2-12.2 H ARG 74 - QG GLN 82 far 0 76 0 - 7.2-13.0 H ARG 74 - QG GLN 382 far 0 76 0 - 9.3-26.9 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 12 assignments used, quality = 0.99: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.6-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 91 99 93 100 3.2-5.5 385=94, 1086/2.5=69...(9) HE21 GLN 71 - HA GLN 71 poor 20 59 45 74 4.0-6.1 3.5/1355=35, 279/2.5=31...(4) H GLN 82 - HA GLN 382 far 5 92 5 - 3.2-48.9 H GLU 85 - HA LEU 89 far 0 79 0 - 5.8-10.4 H GLU 85 - HA GLN 382 far 0 99 0 - 6.6-49.9 H ALA 43 - HA GLN 71 far 0 58 0 - 7.1-11.9 H GLU 85 - HA LEU 389 far 0 79 0 - 7.7-55.2 H ALA 42 - HA GLN 371 far 0 54 0 - 8.1-39.5 H ALA 42 - HA GLN 71 far 0 54 0 - 8.5-14.3 H ALA 43 - HA GLN 371 far 0 58 0 - 9.1-40.9 H GLN 82 - HA LEU 89 far 0 71 0 - 9.6-15.2 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 10 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.6-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 69 76 100 91 1.7-3.7 4.3=64, 2.9/305=36...(7) H GLU 85 - QG GLN 82 far 10 100 10 - 3.4-7.0 H ALA 43 - HG3 GLN 71 far 5 93 5 - 5.0-12.4 H GLN 82 - QG GLN 382 far 4 76 5 - 4.5-32.1 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.9-15.0 H GLU 85 - QG GLN 382 far 0 100 0 - 7.0-33.2 H ALA 42 - QG GLN 82 far 0 100 0 - 8.2-21.5 H ALA 43 - QG GLN 82 far 0 93 0 - 8.9-20.0 H ALA 42 - HG3 GLN 371 far 0 100 0 - 9.8-37.3 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 7 assignments used, quality = 0.00: H GLN 107 - QG GLN 382 far 4 87 5 - 3.0-32.6 H SER 111 - QG GLN 82 far 3 68 5 - 4.5-19.6 HE21 GLN 107 - QG GLN 382 far 2 99 3 - 2.6-32.1 HE21 GLN 107 - QG GLN 82 far 0 99 0 - 6.2-18.0 H SER 111 - QG GLN 382 far 0 68 0 - 7.5-27.6 H GLN 107 - QG GLN 82 far 0 87 0 - 7.7-17.6 H SER 111 - HG3 GLN 71 far 0 67 0 - 9.5-26.0 Violated in 19 structures by 4.31 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.22: H SER 79 + HA GLN 82 OK 22 100 25 87 4.4-9.4 322/2.9=52, 1031/3.5=50...(4) H SER 79 - HA GLN 382 far 0 100 0 - 5.9-43.9 Violated in 20 structures by 2.50 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.75: H SER 79 + QG GLN 82 OK 75 100 78 96 1.7-9.7 2933/3.5=65, 1031=63...(5) H SER 79 - QG GLN 382 far 2 100 3 - 5.6-28.9 Violated in 10 structures by 0.72 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.78: H PHE 92 + HA LEU 89 OK 78 82 100 96 3.3-6.0 4.0/1386=70, 406/3.6=61...(6) H PHE 92 - HA LEU 389 far 0 82 0 - 8.9-57.5 Violated in 9 structures by 0.22 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: H GLU 99 - HB2 GLU 341 far 0 100 0 - 7.2-56.7 Violated in 20 structures by 76.71 A. Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 1.5-4.0 2.1/1635=69, 2.1/8122=58...(31) QD2 LEU 73 - QE MET 383 far 0 100 0 - 6.7-97.0 Violated in 2 structures by 0.02 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + QB LEU 84 OK 90 95 95 100 2.8-7.3 3067/2.5=76, 2.1/2939=48...(32) QD2 LEU 73 - QB LEU 384 far 9 95 10 - 1.8-07.4 Violated in 7 structures by 0.39 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + QB LEU 84 OK 94 99 95 100 1.7-8.0 2997/2.5=83, 2.1/2938=80...(36) QD2 LEU 62 + QB LEU 84 OK 20 96 38 56 4.7-14.4 8196/2998=40...(7) ?HB3 LEU 73 - QB LEU 84 poor 14 39 60 61 2.7-11.9 1777/2938=18...(10) QD1 LEU 73 - QB LEU 384 far 10 99 10 - 2.0-06.5 ?HB3 LEU 73 - QB LEU 384 far 4 39 10 - 4.6-26.9 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 7.7-14.1 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 8.6-31.8 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 8.8-11.3 Violated in 6 structures by 0.29 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 7 assignments used, quality = 0.95: QD1 LEU 73 + HA LEU 84 OK 94 99 95 100 1.4-7.2 3115/3123=83...(29) ?HB3 LEU 73 + HA LEU 84 OK 21 39 85 62 2.6-11.5 1081/2.9=16...(10) QD1 LEU 73 - HA LEU 384 far 10 99 10 - 2.1-18.4 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.2-14.3 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 6.5-13.6 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 8.2-46.7 Violated in 1 structures by 0.13 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HA LEU 84 OK 97 99 98 100 1.6-6.5 2938/2.5=92...(23) QD2 LEU 73 - HA LEU 384 far 10 99 10 - 1.8-19.4 Violated in 1 structures by 0.12 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 2.2-3.0 2.9=100 HB2 MET 83 - HG2 MET 383 far 5 100 5 - 2.4-40.1 HG3 GLU 81 - HG2 MET 83 far 2 100 3 - 4.7-9.5 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 7.8-46.0 HG3 GLU 113 - HG2 MET 83 far 0 100 0 - 9.1-19.9 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 10 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 - HG2 MET 383 far 5 100 5 - 2.0-38.8 QB GLU 85 - HG2 MET 383 far 0 65 0 - 5.2-30.3 QB GLU 85 - HG2 MET 83 far 0 65 0 - 5.6-7.6 QG GLU 90 - HG2 MET 383 far 0 97 0 - 6.8-31.2 QB GLN 71 - HG2 MET 83 far 0 98 0 - 6.9-12.0 QG GLU 90 - HG2 MET 83 far 0 97 0 - 7.6-14.2 QB GLU 67 - HG2 MET 83 far 0 63 0 - 9.0-16.0 HB2 LEU 68 - HG2 MET 383 far 0 95 0 - 9.2-39.4 QB GLN 71 - HG2 MET 383 far 0 98 0 - 9.3-27.1 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 9 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 73 - HG2 MET 83 poor 20 40 50 - 1.9-9.7 HB3 MET 83 - HG2 MET 383 far 5 100 5 - 3.4-39.3 QB GLN 91 - HG2 MET 383 far 0 76 0 - 5.7-30.2 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 5.9-10.4 HB3 LEU 87 - HG2 MET 383 far 0 63 0 - 7.4-41.8 QG ARG 46 - HG2 MET 383 far 0 92 0 - 9.2-23.1 QB GLN 91 - HG2 MET 83 far 0 76 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 8 assignments used, quality = 0.44: HB3 ARG 78 + HG2 MET 83 OK 44 85 53 98 3.3-12.9 1077/1068=59...(9) ?HB3 LEU 73 - HG2 MET 83 poor 17 56 53 58 1.9-9.7 1645/3.4=37, 2953/1.8=32 QG ARG 108 - HG2 MET 83 far 15 85 18 - 3.3-15.9 QG ARG 108 - HG2 MET 383 far 2 85 3 - 3.2-27.3 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 5.9-14.5 HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 7.9-39.7 HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 7.9-44.5 Violated in 17 structures by 2.88 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 3 out of 25 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.4 3.4=100 HG2 ARG 78 + HG2 MET 83 OK 29 100 33 89 1.9-14.2 3.0/2946=34...(12) QB LEU 84 + HG2 MET 83 OK 28 93 30 100 3.5-7.3 3000/2.9=47, 2.5/3002=45...(28) ?HB3 LEU 73 - HG2 MET 83 poor 13 26 50 - 1.9-9.7 HB3 ARG 74 - HG2 MET 83 poor 13 63 20 - 4.2-13.3 QD LYS 80 - HG2 MET 83 far 11 63 18 - 3.5-10.0 HB2 LEU 86 - HG2 MET 83 far 10 100 10 - 3.6-9.8 QB ARG 48 - HG2 MET 383 far 9 95 10 - 3.2-29.1 QE MET 83 - HG2 MET 383 far 5 100 5 - 3.9-15.1 HB2 LEU 86 - HG2 MET 383 far 2 100 3 - 5.1-42.6 HB2 ARG 108 - HG2 MET 83 far 2 99 3 - 5.1-19.6 QB LEU 84 - HG2 MET 383 far 2 93 3 - 4.5-27.5 HG2 ARG 70 - HG2 MET 83 far 2 71 3 - 4.6-15.6 HB2 ARG 108 - HG2 MET 383 far 0 99 0 - 5.4-43.5 HB2 LEU 45 - HG2 MET 383 far 0 93 0 - 5.8-41.7 QD LYS 80 - HG2 MET 383 far 0 63 0 - 6.8-28.5 HB3 GLU 41 - HG2 MET 383 far 0 68 0 - 7.1-39.6 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 7.3-44.3 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 7.8-17.3 HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 8.3-41.4 HG3 PRO 109 - HG2 MET 83 far 0 81 0 - 9.0-17.3 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 9.2-42.6 HG3 PRO 109 - HG2 MET 383 far 0 81 0 - 9.5-41.9 QB ARG 48 - HG2 MET 83 far 0 95 0 - 9.6-15.1 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 12 assignments used, quality = 0.99: QD1 LEU 84 + HG2 MET 83 OK 97 100 98 100 1.7-6.2 3004/2.9=90, 8316/3.9=81...(15) ?HB3 LEU 73 + HG2 MET 83 OK 49 95 63 82 1.9-9.7 2968/2.9=28, 2954/1.8=28...(8) QD1 LEU 87 + HG2 MET 83 OK 34 100 35 97 3.4-8.2 3133/2949=53...(12) QD1 LEU 84 - HG2 MET 383 far 10 100 10 - 3.1-16.4 QD1 LEU 87 - HG2 MET 383 far 7 100 8 - 4.1-18.9 QD2 LEU 45 - HG2 MET 383 far 2 95 3 - 6.2-19.5 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 8.6-12.7 QD2 LEU 45 - HG2 MET 83 far 0 95 0 - 9.1-17.4 QD2 LEU 89 - HG2 MET 383 far 0 100 0 - 9.5-25.8 QD1 LEU 65 - HG2 MET 83 far 0 97 0 - 9.5-13.6 QD1 LEU 65 - HG2 MET 383 far 0 97 0 - 9.7-20.7 Violated in 1 structures by 0.02 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 1.5-5.2 2956/1.8=91, 2937/3.4=86...(32) QD2 LEU 73 - HG2 MET 383 far 5 100 5 - 5.1-15.9 Violated in 1 structures by 0.05 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 6 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 83 - HG3 MET 383 far 5 100 5 - 2.0-38.8 HB2 CYS 69 - HG3 MET 83 far 2 100 3 - 4.4-11.7 HD3 ARG 44 - HG3 MET 383 far 2 96 3 - 3.5-41.7 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 5.6-15.4 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 8.7-39.6 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 2 out of 21 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-3.4 3.4=100 HG2 ARG 78 + HG3 MET 83 OK 34 99 40 86 2.3-14.2 3.0/2953=27, ~2780=24...(13) HB3 ARG 74 - HG3 MET 83 poor 16 81 20 - 3.9-11.8 QB ARG 48 - HG3 MET 383 far 10 99 10 - 3.7-28.9 HG LEU 86 - HG3 MET 83 far 9 60 15 - 4.0-9.0 QB LEU 84 - HG3 MET 83 far 8 81 10 - 4.4-7.0 QE MET 83 - HG3 MET 383 far 5 100 5 - 4.3-15.4 HB2 LEU 86 - HG3 MET 83 far 5 96 5 - 4.1-9.8 HB2 ARG 108 - HG3 MET 83 far 5 95 5 - 3.4-21.1 QB LEU 84 - HG3 MET 383 far 4 81 5 - 4.3-27.7 HB2 LEU 86 - HG3 MET 383 far 2 96 3 - 4.2-42.9 HB2 LEU 45 - HG3 MET 383 far 2 81 3 - 4.7-42.1 HG LEU 86 - HG3 MET 383 far 2 60 3 - 3.6-42.0 HB2 ARG 108 - HG3 MET 383 far 0 95 0 - 5.8-45.1 HB3 GLU 41 - HG3 MET 383 far 0 85 0 - 6.6-39.9 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 8.5-18.8 HG3 PRO 109 - HG3 MET 383 far 0 63 0 - 9.0-43.5 HG3 PRO 109 - HG3 MET 83 far 0 63 0 - 9.1-18.6 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 9.4-44.1 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 9.6-41.8 QB ARG 48 - HG3 MET 83 far 0 99 0 - 9.8-14.8 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 8 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 19 40 48 - 1.9-8.5 HB3 MET 83 - HG3 MET 383 far 5 100 5 - 3.9-39.6 HB3 LEU 87 - HG3 MET 83 far 2 63 3 - 4.8-10.8 QB GLN 91 - HG3 MET 383 far 0 76 0 - 6.7-29.5 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 6.9-41.0 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.1-14.0 QG ARG 46 - HG3 MET 383 far 0 92 0 - 9.8-22.9 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 7 assignments used, quality = 0.35: HB3 ARG 78 + HG3 MET 83 OK 35 85 43 97 3.0-13.3 2946/1.8=61...(9) ?HB3 LEU 73 - HG3 MET 83 poor 20 56 63 56 1.9-8.5 1645/3.4=39, 2946/1.8=28 QG ARG 108 - HG3 MET 83 poor 19 85 23 - 1.7-17.3 QG ARG 108 - HG3 MET 383 far 4 85 5 - 3.5-28.6 HG3 ARG 70 - HG3 MET 83 far 2 85 3 - 6.0-13.9 HG3 ARG 70 - HG3 MET 383 far 0 85 0 - 8.1-46.0 HB3 ARG 78 - HG3 MET 383 far 0 85 0 - 9.1-40.5 Violated in 15 structures by 2.62 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 10 assignments used, quality = 0.99: QD1 LEU 84 + HG3 MET 83 OK 95 100 95 100 1.8-6.3 3004/2.9=88, 8316/3.9=79...(15) ?HB3 LEU 73 + HG3 MET 83 OK 55 95 68 86 1.9-8.5 2968/2.9=28, 2948/1.8=26...(9) QD1 LEU 87 + HG3 MET 83 OK 44 100 45 97 4.3-9.0 3133/2956=57...(11) QD1 LEU 84 - HG3 MET 383 far 10 100 10 - 2.8-16.6 QD1 LEU 87 - HG3 MET 383 far 5 100 5 - 4.1-18.6 QD2 LEU 45 - HG3 MET 383 far 5 95 5 - 5.4-18.8 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 8.3-13.7 QD2 LEU 45 - HG3 MET 83 far 0 95 0 - 8.6-17.2 QD2 LEU 89 - HG3 MET 383 far 0 100 0 - 8.7-25.4 QD1 LEU 65 - HG3 MET 83 far 0 97 0 - 9.8-14.4 Violated in 2 structures by 0.04 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.6-5.8 2.1/2956=89, 1635/3.4=79...(32) ?HB3 LEU 73 - HG3 MET 83 poor 19 39 75 66 1.9-8.5 1777/2956=20...(8) HB3 ARG 44 - HG3 MET 383 far 9 93 10 - 3.6-42.8 QD1 LEU 73 - HG3 MET 383 far 3 100 3 - 6.4-16.3 HB3 ARG 44 - HG3 MET 83 far 2 93 3 - 6.0-16.2 QD2 LEU 62 - HG3 MET 83 far 0 100 0 - 9.2-15.3 Violated in 8 structures by 0.09 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.7-5.3 2937/3.4=76...(30) QD2 LEU 73 - HG3 MET 383 far 2 100 3 - 6.0-16.2 Violated in 1 structures by 0.05 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 MET 83 - HB3 MET 383 far 5 100 5 - 3.8-41.7 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 5.3-9.1 HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 7.7-47.2 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 8.1-21.2 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 8 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 MET 83 - HB3 MET 383 far 5 100 5 - 3.9-39.6 QG GLU 90 - HB3 MET 383 far 2 97 3 - 5.1-33.2 QB GLU 85 - HB3 MET 383 far 2 65 3 - 4.4-31.0 QB GLU 85 - HB3 MET 83 far 2 65 3 - 4.8-7.6 QB GLN 71 - HB3 MET 83 far 0 98 0 - 7.5-12.0 QG GLU 90 - HB3 MET 83 far 0 97 0 - 7.5-13.5 QB GLN 71 - HB3 MET 383 far 0 98 0 - 9.5-27.5 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 7 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HD3 ARG 44 - HB3 MET 83 far 7 96 8 - 5.0-14.6 HG2 MET 83 - HB3 MET 383 far 5 100 5 - 3.4-39.3 HD3 ARG 44 - HB3 MET 383 far 5 96 5 - 2.7-43.5 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 5.9-11.7 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 8.8-41.5 HB3 PHE 50 - HB3 MET 383 far 0 87 0 - 9.4-46.6 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 3 assignments used, quality = 0.99: QD2 LEU 87 + HB3 MET 83 OK 89 93 98 98 2.3-6.7 3134/2964=69...(11) ?HB3 LEU 73 + HB3 MET 83 OK 87 100 88 100 2.9-7.0 1894/2964=85...(8) QD2 LEU 87 - HB3 MET 383 far 14 93 15 - 1.6-18.5 Violated in 3 structures by 0.05 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 87 + HG2 MET 83 OK 77 93 90 92 2.9-6.6 3134/2949=50...(11) ?HB3 LEU 73 + HG2 MET 83 OK 59 100 60 99 1.9-9.7 1894/2949=69...(8) QD2 LEU 87 - HG2 MET 383 far 7 93 8 - 4.1-17.7 QD2 LEU 68 - HG2 MET 383 far 0 87 0 - 8.9-16.4 HG LEU 65 - HG2 MET 83 far 0 98 0 - 9.9-16.8 Violated in 7 structures by 0.16 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 10 assignments used, quality = 0.97: QD1 LEU 84 + HB3 MET 83 OK 92 100 93 100 1.6-6.2 3004/1.8=95, 8316/3.0=83...(17) ?HB3 LEU 73 + HB3 MET 83 OK 42 95 53 83 2.9-7.0 2968/1.8=28, 2954/2.9=23...(10) QD1 LEU 87 + HB3 MET 83 OK 36 100 38 96 1.9-8.7 3115/2963=49...(11) QD1 LEU 84 - HB3 MET 383 far 10 100 10 - 1.7-18.0 QD1 LEU 87 - HB3 MET 383 far 7 100 8 - 2.6-20.0 QD2 LEU 45 - HB3 MET 383 far 0 95 0 - 6.4-20.2 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 7.6-12.9 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 8.8-14.0 QD2 LEU 89 - HB3 MET 383 far 0 100 0 - 9.5-26.8 QD2 LEU 45 - HB3 MET 83 far 0 95 0 - 10.0-18.4 Violated in 2 structures by 0.14 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 1 out of 6 assignments used, quality = 0.92: QD1 LEU 73 + HB3 MET 83 OK 92 99 93 100 3.4-6.3 2.1/2964=75, 1924/3.0=66...(28) ?HB3 LEU 73 - HB3 MET 83 poor 14 39 58 64 2.9-7.0 2969/1.8=18...(8) HB3 ARG 44 - HB3 MET 383 far 8 81 10 - 4.3-44.6 QD1 LEU 73 - HB3 MET 383 far 0 99 0 - 6.8-16.6 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 6.9-16.4 QD2 LEU 62 - HB3 MET 83 far 0 96 0 - 9.4-14.6 Violated in 9 structures by 0.43 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.5-4.6 1784/3.0=77, 2970/1.8=70...(26) QD2 LEU 73 - HB3 MET 383 far 2 99 3 - 6.1-17.6 Violated in 2 structures by 0.01 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 8 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 MET 83 - HB2 MET 383 far 5 100 5 - 3.8-41.7 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 5.1-43.4 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 5.4-9.2 QB GLN 91 - HB2 MET 383 far 0 76 0 - 7.7-31.7 QB GLN 91 - HB2 MET 83 far 0 76 0 - 8.9-12.2 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 9 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 MET 83 - HB2 MET 383 far 5 100 5 - 2.7-40.1 QB GLU 85 - HB2 MET 383 far 2 65 3 - 4.1-31.7 QB GLU 85 - HB2 MET 83 far 2 65 3 - 4.3-7.6 QG GLU 90 - HB2 MET 383 far 0 97 0 - 5.2-33.3 QG GLU 90 - HB2 MET 83 far 0 97 0 - 7.0-12.7 QB GLN 71 - HB2 MET 83 far 0 98 0 - 7.2-11.7 HB2 LEU 68 - HB2 MET 83 far 0 95 0 - 9.3-14.1 QB GLU 67 - HB2 MET 83 far 0 63 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 97 100 98 100 1.7-5.4 8316/3.0=86, 3004=85...(18) ?HB3 LEU 73 + HB2 MET 83 OK 71 95 90 83 1.5-7.6 1636/8124=24...(9) QD1 LEU 87 + HB2 MET 83 OK 65 100 68 97 2.9-7.3 3133/2970=47...(13) QD1 LEU 84 - HB2 MET 383 far 10 100 10 - 2.5-18.4 QD1 LEU 87 - HB2 MET 383 far 7 100 8 - 2.0-20.6 QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 6.9-12.1 QD2 LEU 45 - HB2 MET 383 far 0 95 0 - 7.5-20.7 QD2 LEU 89 - HB2 MET 383 far 0 100 0 - 8.5-27.4 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 8.7-12.8 Violated in 1 structures by 0.03 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 2.2-5.2 2.1/2970=78, 2963/1.8=76...(30) ?HB3 LEU 73 + HB2 MET 83 OK 25 39 95 68 1.5-7.6 1777/2970=18...(8) HB3 ARG 44 - HB2 MET 383 far 12 81 15 - 4.2-44.8 HB3 ARG 44 - HB2 MET 83 far 6 81 8 - 6.1-14.7 QD1 LEU 73 - HB2 MET 383 far 5 99 5 - 5.6-17.2 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.3-3.9 2964/1.8=85, 2973/3.0=83...(29) QD2 LEU 73 - HB2 MET 383 far 5 100 5 - 4.8-17.9 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 7 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-4.2 3.9=80, 3.4/1640=50...(14) QB GLU 85 + HA MET 83 OK 23 65 58 60 3.5-6.3 4.0/382=38, ~1083=17...(4) QB GLU 85 - HA MET 383 far 3 65 5 - 3.1-31.5 HG3 MET 83 - HA MET 383 far 3 100 3 - 4.9-39.9 QG GLU 90 - HA MET 383 far 2 97 3 - 4.3-33.4 QG GLU 90 - HA MET 83 far 0 97 0 - 5.8-11.8 QB GLN 71 - HA MET 83 far 0 98 0 - 9.3-12.6 Violated in 3 structures by 0.04 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 3.0-5.9 1924=99, 2.1/2973=88...(24) ?HB3 LEU 73 - HA MET 83 poor 10 39 25 - 2.3-7.8 QD1 LEU 73 - HA MET 383 far 2 99 3 - 5.9-17.1 HB3 ARG 44 - HA MET 83 far 2 81 3 - 5.6-16.7 HB3 ARG 44 - HA MET 383 far 2 81 3 - 5.8-44.8 QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.1-13.0 Violated in 16 structures by 0.48 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 1.8-4.2 1784=93, 3067/8316=66...(25) QD2 LEU 73 - HA MET 383 far 0 100 0 - 5.5-17.8 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 3 assignments used, quality = 0.00: ?HB3 LEU 73 - HA MET 83 poor 19 93 20 - 2.3-7.8 QD2 LEU 45 - HA MET 383 far 0 65 0 - 7.3-20.8 QD2 LEU 45 - HA MET 83 far 0 65 0 - 8.4-18.7 Violated in 19 structures by 2.55 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 13 assignments used, quality = 0.78: QD2 LEU 86 + HA MET 83 OK 78 98 85 94 1.6-6.9 2.1/3062=73, 1098/382=52...(7) ?HB3 LEU 73 - HA MET 83 poor 7 100 23 29 2.3-7.8 8187/2973=29 QG2 VAL 77 - HA MET 83 poor 6 95 30 21 3.2-11.2 2802/2812=13...(3) QQG VAL 104 - HA MET 383 far 3 65 5 - 4.7-09.9 QG1 VAL 77 - HA MET 83 far 2 100 3 - 5.5-12.7 QD2 LEU 86 - HA MET 383 far 2 98 3 - 4.2-19.7 QG1 VAL 77 - HA MET 383 far 0 100 0 - 6.5-18.6 QQG VAL 104 - HA MET 83 far 0 65 0 - 7.5-11.7 QD2 LEU 118 - HA MET 383 far 0 90 0 - 7.5-22.9 QG1 VAL 88 - HA MET 83 far 0 99 0 - 7.8-10.4 QG2 VAL 77 - HA MET 383 far 0 95 0 - 8.3-16.8 QG1 VAL 88 - HA MET 383 far 0 99 0 - 8.6-22.2 QD2 LEU 118 - HA MET 83 far 0 90 0 - 9.5-15.3 Violated in 7 structures by 0.47 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 3 out of 20 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 1.6-4.1 1640=93, 8124/3.0=53...(13) HB2 LEU 86 + HA MET 83 OK 54 96 70 81 2.5-7.4 3.2/3062=44, 3.2/2975=36...(6) HG LEU 86 + HA MET 83 OK 40 60 78 86 2.6-7.5 2.1/3062=56, 2.1/2975=45...(5) HG2 ARG 78 - HA MET 83 far 17 99 18 - 3.4-13.8 QB ARG 48 - HA MET 383 far 10 99 10 - 3.4-31.1 QB LEU 84 - HA MET 83 far 4 81 5 - 4.7-5.7 HG LEU 86 - HA MET 383 far 3 60 5 - 4.3-44.0 HB2 LEU 86 - HA MET 383 far 2 96 3 - 2.8-44.9 HB2 ARG 108 - HA MET 83 far 2 95 3 - 4.4-19.9 HB3 ARG 74 - HA MET 83 far 2 81 3 - 4.6-12.3 QE MET 83 - HA MET 383 far 0 100 0 - 5.3-17.0 QB LEU 84 - HA MET 383 far 0 81 0 - 5.4-29.5 QB ARG 48 - HA MET 83 far 0 99 0 - 6.4-15.4 HB2 LEU 45 - HA MET 383 far 0 81 0 - 7.2-44.2 HB2 ARG 108 - HA MET 383 far 0 95 0 - 7.8-41.7 HG3 PRO 109 - HA MET 83 far 0 63 0 - 8.0-17.3 HB3 GLU 41 - HA MET 383 far 0 85 0 - 8.1-42.1 HG3 PRO 109 - HA MET 383 far 0 63 0 - 9.0-43.5 HB3 GLU 41 - HA MET 83 far 0 85 0 - 9.1-19.9 HG2 ARG 78 - HA MET 383 far 0 99 0 - 9.1-39.3 Violated in 6 structures by 0.07 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 2 out of 19 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.5-3.8 8124=98, 1640/3.0=57...(14) QB LEU 84 + HB2 MET 83 OK 58 81 73 100 3.6-5.6 2.5/3004=58, 3.4/1078=51...(21) HG LEU 86 - HB2 MET 83 poor 20 60 33 - 2.2-8.2 HB2 LEU 86 - HB2 MET 83 poor 19 96 25 80 3.2-9.0 4.0/1093=40, ~3062=20...(10) HG2 ARG 78 - HB2 MET 83 far 10 99 10 - 4.1-13.5 HB2 ARG 108 - HB2 MET 83 far 7 95 8 - 3.9-20.3 QB LEU 84 - HB2 MET 383 far 6 81 8 - 4.4-29.6 QE MET 83 - HB2 MET 383 far 5 100 5 - 4.6-17.1 QB ARG 48 - HB2 MET 383 far 2 99 3 - 3.7-31.1 HB2 LEU 86 - HB2 MET 383 far 2 96 3 - 2.5-45.0 HB3 ARG 74 - HB2 MET 83 far 2 81 3 - 4.6-11.4 HG LEU 86 - HB2 MET 383 far 2 60 3 - 2.4-44.0 HB3 GLU 41 - HB2 MET 383 far 0 85 0 - 6.2-42.0 HB2 LEU 45 - HB2 MET 383 far 0 81 0 - 6.9-44.1 HB2 ARG 108 - HB2 MET 383 far 0 95 0 - 7.1-44.2 HB3 GLU 41 - HB2 MET 83 far 0 85 0 - 7.7-17.8 HG3 PRO 109 - HB2 MET 83 far 0 63 0 - 8.2-19.1 QB ARG 48 - HB2 MET 83 far 0 99 0 - 8.7-14.3 HG3 PRO 109 - HB2 MET 383 far 0 63 0 - 9.2-43.7 Violated in 1 structures by 0.01 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 8 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.4-3.6 3.5=100 H ARG 78 - HA MET 83 poor 17 85 20 - 4.6-11.7 H LEU 84 - HA MET 383 far 2 100 3 - 5.6-43.6 H ARG 108 - HA MET 383 far 0 60 0 - 5.9-41.6 H CYS 49 - HA MET 383 far 0 87 0 - 6.5-46.5 H ARG 108 - HA MET 83 far 0 60 0 - 6.8-16.8 H ARG 78 - HA MET 383 far 0 85 0 - 8.8-39.1 H GLY 106 - HA MET 383 far 0 81 0 - 9.9-48.3 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.6-2.9 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 7.1-43.9 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 8 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 1.9-4.8 1078/2.9=86, 353/2981=63...(21) H ARG 78 + HG3 MET 83 OK 37 85 50 88 2.8-12.1 1022/1.8=66, 4.1/2953=35...(6) H LEU 84 - HG3 MET 383 far 5 100 5 - 3.0-41.4 H ARG 108 - HG3 MET 83 far 2 60 3 - 5.7-18.2 H ARG 108 - HG3 MET 383 far 0 60 0 - 6.8-44.2 H CYS 49 - HG3 MET 383 far 0 87 0 - 7.2-44.2 H ARG 78 - HG3 MET 383 far 0 85 0 - 7.7-41.5 H GLY 106 - HG3 MET 83 far 0 81 0 - 9.9-21.2 Violated in 4 structures by 0.03 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 2.0-4.8 1068/1.8=94, 1648/3.4=67...(15) H MET 83 - HG3 MET 383 far 5 97 5 - 4.6-41.7 Violated in 6 structures by 0.08 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 7 assignments used, quality = 0.99: H GLU 85 + HG2 MET 83 OK 96 99 98 100 4.1-6.8 1083/2.9=97, 356/1068=71...(7) H GLN 82 + HG2 MET 83 OK 83 92 93 97 3.4-7.2 338/1068=83, 1061/2.9=59...(6) H GLN 82 - HG2 MET 383 far 2 92 3 - 6.8-43.2 H GLU 85 - HG2 MET 383 far 0 99 0 - 7.2-44.3 H ALA 43 - HG2 MET 383 far 0 99 0 - 7.7-37.4 HE21 GLN 71 - HG2 MET 83 far 0 100 0 - 8.5-16.4 H ALA 42 - HG2 MET 383 far 0 97 0 - 8.5-37.5 Violated in 8 structures by 0.10 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 7 assignments used, quality = 0.99: H LEU 84 + HG2 MET 83 OK 97 97 100 100 1.6-5.4 1078/2.9=86, 348/1068=76...(19) H ARG 78 + HG2 MET 83 OK 48 97 50 100 3.6-12.4 1022=97, 1026/2823=49...(7) H LEU 84 - HG2 MET 383 far 5 97 5 - 4.3-41.4 H ARG 78 - HG2 MET 383 far 0 97 0 - 6.4-40.8 H CYS 49 - HG2 MET 383 far 0 97 0 - 7.0-44.1 H ARG 108 - HG2 MET 83 far 0 81 0 - 7.3-17.4 H ARG 108 - HG2 MET 383 far 0 81 0 - 7.4-42.7 Violated in 2 structures by 0.06 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-4.6 1068=100, 2981/1.8=67...(15) H MET 83 - HG2 MET 383 far 5 100 5 - 5.1-41.7 Violated in 7 structures by 0.10 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 8 assignments used, quality = 0.98: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.1-4.1 1078/1.8=91, 4.5=81...(19) H ARG 78 + HB3 MET 83 OK 25 97 40 64 3.5-11.2 1022/2.9=52, 2980/2.9=14 H LEU 84 - HB3 MET 383 far 5 97 5 - 3.8-43.1 H CYS 49 - HB3 MET 383 far 0 97 0 - 6.1-46.0 H ARG 108 - HB3 MET 83 far 0 81 0 - 6.7-17.3 H ARG 108 - HB3 MET 383 far 0 81 0 - 7.8-43.1 H GLY 106 - HB3 MET 83 far 0 60 0 - 8.1-20.8 H ARG 78 - HB3 MET 383 far 0 97 0 - 9.4-40.3 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 2 assignments used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.7 4.1=100 H MET 83 - HB3 MET 383 far 0 97 0 - 6.1-43.3 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 8 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 1.5-3.8 1078=95, 2985/1.8=60...(20) H ARG 78 - HB2 MET 83 far 13 85 15 - 3.7-11.4 H LEU 84 - HB2 MET 383 far 5 100 5 - 3.1-43.8 H ARG 108 - HB2 MET 83 far 0 60 0 - 5.8-18.1 H ARG 108 - HB2 MET 383 far 0 60 0 - 6.9-43.4 H CYS 49 - HB2 MET 383 far 0 87 0 - 7.8-46.4 H GLY 106 - HB2 MET 83 far 0 81 0 - 8.4-20.1 H ARG 78 - HB2 MET 383 far 0 85 0 - 8.5-40.7 Violated in 1 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-3.6 4.1=100 H MET 83 - HB2 MET 383 far 5 100 5 - 4.7-44.1 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 11 assignments used, quality = 0.92: HA LYS 80 + HB3 MET 83 OK 74 100 80 93 1.7-9.2 2903/4.1=47, 2991/1.8=40...(6) HA LEU 84 + HB3 MET 83 OK 71 71 100 100 4.1-5.6 ~1078=57, 2.9/2985=56...(16) HA LYS 80 - HB3 MET 383 far 5 100 5 - 5.4-43.0 HA LEU 84 - HB3 MET 383 far 4 71 5 - 2.6-43.6 HA LEU 45 - HB3 MET 383 far 2 71 3 - 4.1-45.8 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 6.3-15.1 HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.9-11.7 HD3 PRO 112 - HB3 MET 383 far 0 87 0 - 9.2-41.9 HA VAL 104 - HB3 MET 83 far 0 98 0 - 9.4-19.5 HA ARG 66 - HB3 MET 383 far 0 96 0 - 9.4-41.7 HA VAL 104 - HB3 MET 383 far 0 98 0 - 9.7-47.3 Violated in 5 structures by 0.03 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 9 assignments used, quality = 0.93: HA LYS 80 + HB2 MET 83 OK 74 100 78 96 1.9-7.6 2861/3004=52...(7) HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.6-4.6 2.9/1078=79, 3.8/3004=59...(15) HA LEU 84 - HB2 MET 383 far 5 71 8 - 2.6-44.0 HA LYS 80 - HB2 MET 383 far 5 100 5 - 5.1-43.8 HD3 PRO 112 - HB2 MET 83 far 4 87 5 - 5.4-16.2 HA LEU 45 - HB2 MET 383 far 2 71 3 - 5.6-46.2 HA ARG 66 - HB2 MET 83 far 0 96 0 - 6.8-11.3 HD3 PRO 112 - HB2 MET 383 far 0 87 0 - 8.6-42.0 HA VAL 104 - HB2 MET 83 far 0 98 0 - 9.4-19.2 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 84 poor 20 100 20 - 2.6-8.2 ?HB3 LEU 73 - HG LEU 84 far 7 95 8 - 3.8-14.4 QD1 LEU 84 - HG LEU 384 far 5 100 5 - 3.4-19.5 QD1 LEU 87 - HG LEU 384 far 2 100 3 - 4.3-21.4 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 4.6-11.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 5.7-15.1 QD2 LEU 89 - HG LEU 384 far 0 99 0 - 6.2-28.3 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 7 assignments used, quality = 0.82: QD1 LEU 73 + HG LEU 84 OK 82 100 83 100 1.8-9.7 2997/2.1=81, ~3067=47...(23) ?HB3 LEU 73 - HG LEU 84 poor 14 39 35 - 3.8-14.4 QD1 LEU 73 - HG LEU 384 far 10 100 10 - 3.6-18.0 QD2 LEU 62 - HG LEU 84 far 2 99 3 - 5.2-17.4 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 8.4-16.3 HB3 ARG 44 - HG LEU 384 far 0 89 0 - 9.8-46.2 Violated in 15 structures by 1.06 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 2 out of 25 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 99 100 100 100 2.0-2.6 2.5=92, 321/2.1=51...(20) QE MET 83 + QD1 LEU 84 OK 71 93 83 92 1.6-6.0 1636=57, 1640/8316=21...(15) QE MET 83 - QD1 LEU 384 far 7 93 8 - 1.6-97.3 QB LEU 84 - QD1 LEU 384 far 5 100 5 - 3.7-07.8 HB2 ARG 108 - QD1 LEU 84 far 2 100 3 - 3.5-18.9 HG2 ARG 70 - QD1 LEU 84 far 2 92 3 - 3.8-16.3 HG2 ARG 70 - QD1 LEU 384 far 2 92 3 - 3.9-21.6 QD LYS 80 - QD1 LEU 84 far 2 87 3 - 3.7-8.3 ?HB3 LEU 73 - QD1 LEU 384 far 2 28 8 - 3.8-18.3 HB2 ARG 108 - QD1 LEU 384 far 0 100 0 - 4.4-20.8 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 4.8-07.3 HG3 PRO 109 - QD1 LEU 84 far 0 97 0 - 5.0-17.8 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 5.1-20.6 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.1-8.0 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.2-11.3 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 5.3-10.8 HG3 PRO 109 - QD1 LEU 384 far 0 97 0 - 5.4-19.6 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 6.1-16.7 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.7-18.7 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 7.0-08.7 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 7.4-26.1 HB2 LEU 45 - QD1 LEU 384 far 0 100 0 - 8.3-19.8 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 8.9-14.0 HG3 ARG 103 - QD1 LEU 384 far 0 90 0 - 9.4-27.6 Violated in 7 structures by 0.03 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 13 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 poor 15 95 23 71 3.0-7.3 2.1/3109=19, 3126=16...(14) HG3 PRO 112 - QD1 LEU 84 far 5 100 5 - 2.6-17.3 HG LEU 87 - QD1 LEU 384 far 5 95 5 - 2.9-18.9 HG LEU 84 - QD1 LEU 384 far 2 100 3 - 3.4-19.5 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 4.1-19.8 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 4.4-20.1 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.8-9.1 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 4.8-13.7 HB3 GLU 41 - QD1 LEU 384 far 0 68 0 - 6.2-18.1 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 6.9-19.3 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.0-15.6 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 9.0-16.7 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.68: HA ARG 70 + QD1 LEU 84 OK 68 98 83 84 1.6-13.1 4.1/2572=29, 2.9/8321=21...(12) HD3 PRO 109 - QD1 LEU 84 far 10 68 15 - 4.3-17.7 HA ARG 70 - QD1 LEU 384 far 5 98 5 - 3.6-19.1 HD3 PRO 109 - QD1 LEU 384 far 0 68 0 - 4.8-19.4 Violated in 15 structures by 1.45 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 8 assignments used, quality = 0.86: QD1 LEU 73 + QD1 LEU 84 OK 86 100 88 98 1.5-7.0 2.1/3067=41, 1918=33...(30) ?HB3 LEU 73 - QD1 LEU 84 poor 13 39 83 40 1.5-11.2 1777/3067=11...(10) QD1 LEU 73 - QD1 LEU 384 far 10 100 10 - 1.4-97.3 ?HB3 LEU 73 - QD1 LEU 384 far 3 39 8 - 3.8-18.3 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 5.6-13.4 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 6.2-20.4 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 6.6-14.6 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 9.8-01.7 Violated in 10 structures by 0.48 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 2 out of 19 assignments used, quality = 0.76: QG1 VAL 88 + QB LEU 84 OK 67 95 88 81 2.7-8.4 3.2/3138=35...(11) QD2 LEU 86 + QB LEU 84 OK 26 100 30 88 4.2-7.2 3077/3009=47...(6) ?HB3 LEU 73 - QB LEU 84 far 17 100 18 - 2.7-11.9 ?HB3 LEU 73 - QB LEU 384 far 7 100 8 - 4.6-26.9 QG2 VAL 77 - QB LEU 384 far 5 99 5 - 3.7-04.6 QG2 VAL 77 - QB LEU 84 far 5 99 5 - 4.4-11.1 QG1 VAL 77 - QB LEU 384 far 5 98 5 - 1.9-06.2 QG1 VAL 77 - QB LEU 84 far 5 98 5 - 4.8-11.1 QD2 LEU 86 - QB LEU 384 far 2 100 3 - 4.7-08.9 QD2 LEU 118 - QB LEU 384 far 2 81 3 - 5.0-12.0 QQG VAL 104 - QB LEU 84 lone 1 78 50 2 2.5-10.7 QQG VAL 104 - QB LEU 384 far 0 78 0 - 5.6-00.0 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 6.0-11.1 QD2 LEU 118 - QB LEU 84 far 0 81 0 - 6.1-14.0 QG2 ILE 100 - QB LEU 84 far 0 99 0 - 6.2-14.4 HB3 LEU 96 - QB LEU 84 far 0 68 0 - 7.9-17.5 QD1 ILE 100 - QB LEU 84 far 0 93 0 - 8.9-16.6 QD1 LEU 122 - QB LEU 84 far 0 71 0 - 9.1-16.7 QD1 LEU 122 - QB LEU 384 far 0 71 0 - 9.8-17.9 Violated in 13 structures by 0.49 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 9 assignments used, quality = 0.00: HB3 LEU 89 - QB LEU 84 poor 14 89 25 62 2.6-8.1 3.2/8247=28, 3170=19...(7) ?HB3 LEU 73 - QB LEU 84 far 10 83 13 - 2.7-11.9 HB3 LEU 65 - QB LEU 84 far 2 100 3 - 4.4-16.2 ?HB3 LEU 73 - QB LEU 384 far 2 83 3 - 4.6-26.9 HB3 LEU 93 - QB LEU 84 far 0 85 0 - 5.1-15.5 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.2-7.5 HB3 LEU 86 - QB LEU 384 far 0 96 0 - 5.5-32.2 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 6.5-36.0 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 8.9-31.7 Violated in 19 structures by 1.06 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.70: HB2 MET 83 + QB LEU 84 OK 70 76 93 100 3.6-5.6 3004/2.5=80...(21) HG3 GLU 81 - QB LEU 84 far 13 76 18 - 4.6-8.9 HB2 MET 83 - QB LEU 384 far 8 76 10 - 4.4-29.6 HB VAL 77 - QB LEU 384 far 5 99 5 - 2.8-25.4 HB VAL 77 - QB LEU 84 far 5 99 5 - 5.1-12.9 HG3 GLU 113 - QB LEU 84 far 5 65 8 - 4.5-22.0 HG3 GLU 81 - QB LEU 384 far 2 76 3 - 4.9-34.7 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 8.8-29.5 Violated in 17 structures by 0.67 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.77: HB2 LEU 87 + QB LEU 84 OK 52 81 65 100 3.5-6.7 1092/3009=48...(23) HB VAL 88 + QB LEU 84 OK 51 71 80 90 1.8-9.9 2.1/2998=58, 3.0/3138=45...(8) HB2 LEU 87 - QB LEU 384 far 4 81 5 - 1.8-30.6 HG2 GLN 101 - QB LEU 84 far 0 68 0 - 6.2-17.8 HB VAL 88 - QB LEU 384 far 0 71 0 - 6.3-35.1 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.1-19.5 Violated in 3 structures by 0.08 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.87: HG2 MET 83 + QD1 LEU 84 OK 82 100 83 100 1.7-6.2 2.9/3004=66, 3.9/8316=56...(15) HB2 CYS 69 + QD1 LEU 84 OK 28 97 48 61 3.0-11.1 4.6/8321=18, 1.8/2560=16...(7) HG2 MET 83 - QD1 LEU 384 far 10 100 10 - 3.1-16.4 HD3 ARG 44 - QD1 LEU 384 far 2 87 3 - 4.8-19.6 HB2 CYS 69 - QD1 LEU 384 far 0 97 0 - 5.5-17.7 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 6.1-12.4 HB3 PHE 50 - QD1 LEU 84 far 0 73 0 - 9.6-16.1 Violated in 11 structures by 0.19 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 76 - QD1 LEU 384 far 3 57 5 - 2.0-21.7 HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 6.6-12.1 HG2 GLU 67 - QD1 LEU 84 far 0 89 0 - 7.4-18.9 HG2 GLN 101 - QD1 LEU 84 far 0 89 0 - 8.2-18.6 Violated in 19 structures by 3.59 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 10 assignments used, quality = 0.78: HB2 MET 83 + QD1 LEU 84 OK 78 85 93 100 1.7-5.4 3.0/8316=57...(17) HG3 GLU 81 - QD1 LEU 84 far 11 85 13 - 3.9-9.2 HB2 MET 83 - QD1 LEU 384 far 8 85 10 - 2.5-18.4 HG3 GLU 113 - QD1 LEU 84 far 2 76 3 - 4.8-20.5 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 5.0-19.4 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 5.2-23.1 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 6.1-10.6 HG3 GLU 41 - QD1 LEU 384 far 0 99 0 - 8.2-16.5 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 9.8-20.2 HG3 GLU 41 - QD1 LEU 84 far 0 99 0 - 9.9-17.4 Violated in 7 structures by 0.34 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 2 out of 4 assignments used, quality = 0.73: HG2 MET 83 + QB LEU 84 OK 54 87 63 100 3.5-7.3 2.9/3000=86, 3002/2.5=62...(28) HB2 CYS 69 + QB LEU 84 OK 41 73 68 83 2.5-11.0 4.6/8249=60, 3002/2.5=21...(8) HG2 MET 83 - QB LEU 384 far 9 87 10 - 4.5-27.5 HB2 CYS 69 - QB LEU 384 far 0 73 0 - 7.2-28.9 Violated in 9 structures by 0.22 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 11 assignments used, quality = 0.74: HD2 PRO 75 + QD1 LEU 84 OK 74 100 75 99 1.6-12.5 1.8/8315=62...(12) HA PRO 112 - QD1 LEU 84 poor 14 71 20 - 3.6-16.5 HD2 PRO 75 - QD1 LEU 384 far 7 100 8 - 4.7-18.9 HB3 SER 111 - QD1 LEU 84 lone 5 97 28 20 3.5-19.4 1049/8314=9, 1.8/8317=7 HB3 SER 79 - QD1 LEU 384 far 5 99 5 - 2.7-19.7 HB3 SER 79 - QD1 LEU 84 far 2 99 3 - 4.5-8.7 HA GLN 71 - QD1 LEU 84 far 2 68 3 - 4.9-15.0 HA PRO 112 - QD1 LEU 384 far 0 71 0 - 6.3-20.4 HB3 SER 111 - QD1 LEU 384 far 0 97 0 - 6.5-20.1 HA GLN 71 - QD1 LEU 384 far 0 68 0 - 7.2-21.2 HA PHE 92 - QD1 LEU 84 far 0 96 0 - 9.0-14.4 Violated in 11 structures by 1.13 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.73: HA PRO 75 + QD1 LEU 84 OK 73 99 75 99 2.7-14.0 2695=55, 2.2/2697=55...(8) HA ARG 108 - QD1 LEU 84 poor 11 68 55 29 3.1-17.6 3620/8315=23, 308/1008=8 HA PRO 75 - QD1 LEU 384 far 5 99 5 - 5.0-17.1 HA ARG 108 - QD1 LEU 384 far 3 68 5 - 2.3-19.2 HA GLN 107 - QD1 LEU 384 far 2 93 3 - 4.6-20.2 HA GLN 107 - QD1 LEU 84 far 2 93 3 - 5.1-17.0 Violated in 19 structures by 1.36 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 76 - QB LEU 84 far 5 100 5 - 3.7-13.2 HA GLU 67 - QB LEU 84 far 2 93 3 - 5.5-17.7 HA GLU 76 - QB LEU 384 far 0 100 0 - 5.7-28.4 HA LEU 86 - QB LEU 384 far 0 99 0 - 5.8-34.2 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.3-6.9 HA GLU 67 - QB LEU 384 far 0 93 0 - 7.7-26.8 HA ARG 103 - QB LEU 84 far 0 90 0 - 7.9-17.5 HA GLU 60 - QB LEU 84 far 0 71 0 - 9.9-23.0 Violated in 19 structures by 1.74 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.94: H LEU 86 + QB LEU 84 OK 94 99 95 100 3.9-5.4 358/1087=57, 383/2.5=54...(14) HZ PHE 47 - QB LEU 84 far 9 90 10 - 4.7-11.1 H LEU 86 - QB LEU 384 far 5 99 5 - 4.6-32.7 HD1 TRP 72 - QB LEU 384 far 2 85 3 - 5.2-25.5 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 6.6-12.1 HZ PHE 47 - QB LEU 384 far 0 90 0 - 7.7-32.1 Violated in 20 structures by 0.48 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.96: H LEU 87 + QB LEU 84 OK 96 97 100 100 3.8-5.5 3017/2.5=65, 359/3009=61...(15) H LEU 87 - QB LEU 384 far 5 97 5 - 3.8-32.4 Violated in 14 structures by 0.29 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 1.8-3.6 1087=93, 355/3013=59...(15) H GLN 82 - QB LEU 84 far 6 73 8 - 4.7-7.1 H GLU 85 - QB LEU 384 far 5 100 5 - 4.3-32.9 H GLN 82 - QB LEU 384 far 0 73 0 - 6.2-32.2 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 7.0-16.8 H VAL 119 - QB LEU 384 far 0 57 0 - 9.0-36.8 H VAL 119 - QB LEU 84 far 0 57 0 - 9.6-17.7 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 7 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-3.0 3.4=87, 3025/2.5=56...(19) H LEU 84 - QB LEU 384 far 5 100 5 - 4.2-30.8 H ARG 78 - QB LEU 384 far 3 68 5 - 4.2-25.9 H ARG 78 - QB LEU 84 far 3 68 5 - 4.5-11.2 H GLY 106 - QB LEU 84 far 0 93 0 - 5.3-17.9 H GLY 106 - QB LEU 384 far 0 93 0 - 7.6-35.1 H ALA 102 - QB LEU 84 far 0 60 0 - 7.6-19.0 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 2 assignments used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.1-5.5 353/3013=82, 4.1/3000=60...(13) H MET 83 - QB LEU 384 far 0 90 0 - 6.3-31.1 Violated in 13 structures by 0.21 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.89: H VAL 88 + QB LEU 84 OK 89 93 95 100 2.7-7.2 3020/2.5=77, 364/3011=75...(15) H VAL 88 - QB LEU 384 far 5 93 5 - 4.2-32.9 Violated in 1 structures by 0.10 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.96: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.1-4.5 3009/2.5=89, 383=86...(14) HZ PHE 47 + HA LEU 84 OK 40 73 68 81 5.2-10.8 296/3128=48, 321/3020=31...(5) H LEU 86 - HA LEU 384 far 7 93 8 - 5.7-47.6 HD1 TRP 72 - HA LEU 84 far 3 65 5 - 4.7-12.1 HD1 TRP 72 - HA LEU 384 far 2 65 3 - 5.2-39.6 HZ PHE 47 - HA LEU 384 far 0 73 0 - 7.0-46.8 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 2.6-5.1 3011/2.5=66...(14) H LEU 87 - HA LEU 384 far 0 85 0 - 5.9-47.2 Violated in 1 structures by 0.04 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.2-3.6 3.5=100 H GLU 85 - HA LEU 384 far 5 100 5 - 4.1-47.8 H GLN 82 - HA LEU 84 far 0 73 0 - 6.7-7.7 H GLN 82 - HA LEU 384 far 0 73 0 - 7.1-46.9 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 7.7-17.5 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 5 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-2.9 2.9=100 H LEU 84 - HA LEU 384 far 5 100 5 - 4.3-45.4 H ARG 78 - HA LEU 384 far 0 68 0 - 6.6-39.8 H ARG 78 - HA LEU 84 far 0 68 0 - 7.2-12.0 H GLY 106 - HA LEU 84 far 0 93 0 - 8.5-18.9 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 2 assignments used, quality = 0.89: H VAL 88 + HA LEU 84 OK 89 93 95 100 2.6-6.8 3098/3123=70...(14) H VAL 88 - HA LEU 384 far 0 93 0 - 6.9-47.8 Violated in 2 structures by 0.09 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 99 3.6-5.2 1087/2.5=83, 3024/2.1=73...(5) H GLU 85 - HG LEU 384 far 0 97 0 - 6.5-47.3 HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.8-20.2 Violated in 18 structures by 0.52 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 7 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 99 1.8-3.9 3025/2.1=72, 3013/321=70...(10) H ARG 78 - HG LEU 384 far 3 68 5 - 3.0-41.1 H LEU 84 - HG LEU 384 far 0 100 0 - 5.8-45.0 H GLY 106 - HG LEU 84 far 0 93 0 - 5.9-22.0 H ARG 78 - HG LEU 84 far 0 68 0 - 6.4-12.3 H GLY 106 - HG LEU 384 far 0 93 0 - 9.0-49.9 H ALA 102 - HG LEU 84 far 0 60 0 - 9.7-23.3 Violated in 7 structures by 0.09 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.84: H LEU 86 + QD1 LEU 84 OK 84 93 90 100 4.2-6.2 3009/2.5=81, 382/8316=68...(14) HD1 TRP 72 - QD1 LEU 84 far 10 65 15 - 4.6-12.6 HZ PHE 47 - QD1 LEU 84 far 7 73 10 - 5.8-11.7 H LEU 86 - QD1 LEU 384 far 5 93 5 - 4.8-21.3 HD1 TRP 72 - QD1 LEU 384 far 3 65 5 - 2.0-15.9 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 6.3-20.6 Violated in 19 structures by 0.38 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 1.9-4.4 1087/2.5=82, 1091=77...(14) H GLU 85 - QD1 LEU 384 far 5 97 5 - 4.9-21.5 HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 5.9-16.4 H ALA 43 - QD1 LEU 384 far 0 73 0 - 8.6-16.2 H ALA 42 - QD1 LEU 384 far 0 99 0 - 8.9-16.2 HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 9.0-20.0 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.2-16.5 H VAL 119 - QD1 LEU 84 far 0 81 0 - 9.9-17.5 Violated in 11 structures by 0.08 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.4-3.8 1080=69, 3013/2.5=62...(21) H LEU 84 - QD1 LEU 384 far 5 100 5 - 3.2-19.5 H ARG 78 - QD1 LEU 384 far 3 68 5 - 4.2-17.8 H ARG 78 - QD1 LEU 84 far 0 68 0 - 5.6-9.6 H GLY 106 - QD1 LEU 84 far 0 93 0 - 6.0-17.7 H GLY 106 - QD1 LEU 384 far 0 93 0 - 8.4-23.5 H ALA 102 - QD1 LEU 84 far 0 60 0 - 9.5-19.7 Violated in 1 structures by 0.04 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.62: H ARG 74 + QD1 LEU 84 OK 51 63 83 98 1.9-11.1 4.9/3067=45, 4.9/2997=44...(13) H GLN 71 + QD1 LEU 84 OK 22 93 25 93 4.3-14.6 3.5/2996=69, 4.0/2573=25...(8) H ARG 74 - QD1 LEU 384 far 6 63 10 - 2.5-18.4 H GLN 71 - QD1 LEU 384 far 0 93 0 - 6.6-19.6 Violated in 5 structures by 0.56 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 5 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 84 poor 20 87 23 - 4.7-15.6 HE ARG 44 - QD1 LEU 384 far 4 71 5 - 5.6-19.3 HE ARG 44 - QD1 LEU 84 far 2 71 3 - 5.8-12.2 H LEU 65 - QD1 LEU 84 far 0 60 0 - 6.9-17.0 H ARG 66 - QD1 LEU 384 far 0 87 0 - 8.5-19.3 Violated in 19 structures by 1.84 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 84 - HG3 GLU 81 poor 19 96 20 - 3.9-9.2 QD1 LEU 84 - HG3 GLU 381 far 5 96 5 - 5.2-23.1 QD1 LEU 87 - HG3 GLU 381 far 5 96 5 - 5.3-25.6 QD2 LEU 89 - HG3 GLU 81 far 0 93 0 - 6.0-16.7 QD2 LEU 89 - HG3 GLU 381 far 0 93 0 - 6.6-32.4 QD2 LEU 45 - HG3 GLU 381 far 0 78 0 - 6.9-25.7 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 7.3-12.9 QD2 LEU 45 - HG3 GLU 81 far 0 78 0 - 9.7-22.0 Violated in 18 structures by 1.84 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 1 out of 21 assignments used, quality = 0.21: QD2 LEU 89 + HG2 GLU 85 OK 21 56 63 59 1.9-9.0 3182/1.8=27, ~3180=20...(4) QD1 LEU 84 - HG2 GLU 85 poor 15 58 25 - 4.0-7.7 QD1 LEU 84 - HG2 GLU 81 far 14 96 15 - 3.9-10.0 QD1 LEU 87 - HG2 GLU 85 far 4 58 8 - 4.3-9.0 ?HB3 LEU 73 - HG2 GLU 85 far 3 59 5 - 4.9-14.3 QD1 LEU 87 - HG2 GLU 385 far 3 58 5 - 4.2-26.5 QD2 LEU 89 - HG2 GLU 385 far 3 56 5 - 4.2-33.4 QD1 LEU 87 - HG2 GLU 381 far 2 96 3 - 4.7-25.1 ?HB3 LEU 73 - HG2 GLU 81 far 2 96 3 - 5.8-13.6 QD1 LEU 84 - HG2 GLU 381 far 2 96 3 - 5.7-22.6 QD2 LEU 89 - HG2 GLU 381 far 2 93 3 - 5.6-31.9 QD1 LEU 84 - HG2 GLU 385 far 1 58 3 - 5.5-24.0 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 6.1-16.6 QD2 LEU 45 - HG2 GLU 381 far 0 78 0 - 6.4-25.4 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 7.1-13.0 QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 7.3-28.1 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 8.0-13.8 QD2 LEU 45 - HG2 GLU 81 far 0 78 0 - 8.4-22.0 QD2 LEU 45 - HG2 GLU 85 far 0 44 0 - 9.1-18.4 Violated in 14 structures by 1.22 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 2 out of 18 assignments used, quality = 0.49: QD1 LEU 93 + HG3 GLU 85 OK 36 85 48 88 1.9-10.8 3032/1389=54...(4) QD2 LEU 86 + HG3 GLU 85 OK 22 68 38 84 2.0-7.8 2.1/3057=71, 3031/1.8=27 QD2 LEU 118 - HG3 GLU 385 far 5 100 5 - 2.1-29.4 QD2 LEU 118 - HG3 GLU 85 far 5 100 5 - 4.9-15.0 QG1 VAL 88 - HG3 GLU 85 far 5 98 5 - 4.3-9.5 QG1 VAL 88 - HG3 GLU 385 far 5 98 5 - 4.3-28.6 QG1 VAL 77 - HG3 GLU 385 far 5 95 5 - 2.0-17.9 QG1 VAL 77 - HG3 GLU 85 far 5 95 5 - 3.5-14.9 QD1 LEU 118 - HG3 GLU 385 far 5 90 5 - 2.4-28.5 QD1 LEU 93 - HG3 GLU 385 far 4 85 5 - 4.1-32.3 QD1 LEU 118 - HG3 GLU 85 far 0 90 0 - 6.4-13.7 QG2 ILE 100 - HG3 GLU 85 far 0 90 0 - 7.6-14.6 QG2 ILE 100 - HG3 GLU 385 far 0 90 0 - 8.0-33.1 QD2 LEU 86 - HG3 GLU 385 far 0 68 0 - 8.5-26.7 HB3 LEU 96 - HG3 GLU 385 far 0 100 0 - 9.5-61.7 HB3 LEU 96 - HG3 GLU 85 far 0 100 0 - 9.6-18.2 Violated in 11 structures by 0.74 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 2 out of 30 assignments used, quality = 0.54: QD1 LEU 93 + HG2 GLU 85 OK 38 85 48 95 2.5-10.5 3032/326=67, 3033/2.5=62...(5) QD2 LEU 86 + HG2 GLU 85 OK 26 68 48 80 1.9-7.6 ~3057=57, 1090/1085=33 QG1 VAL 77 - HG2 GLU 85 far 9 95 10 - 3.9-14.6 QD2 LEU 118 - HG2 GLU 85 far 7 100 8 - 4.6-14.8 QG1 VAL 88 - HG2 GLU 85 far 7 98 8 - 5.7-9.3 QD2 LEU 118 - HG2 GLU 385 far 5 100 5 - 2.2-28.8 ?HB3 LEU 73 - HG2 GLU 85 far 5 100 5 - 4.9-14.3 QG1 VAL 88 - HG2 GLU 385 far 5 98 5 - 4.1-28.0 QG1 VAL 77 - HG2 GLU 385 far 5 95 5 - 2.1-18.2 QD2 LEU 86 - HG2 GLU 81 far 5 37 13 - 4.2-12.5 QD1 LEU 118 - HG2 GLU 385 far 5 90 5 - 2.6-27.9 QD1 LEU 93 - HG2 GLU 385 far 4 85 5 - 5.3-31.6 QD1 LEU 93 - HG2 GLU 81 far 4 49 8 - 5.2-17.7 QG1 VAL 77 - HG2 GLU 81 far 3 57 5 - 4.1-13.9 ?HB3 LEU 73 - HG2 GLU 81 far 2 65 3 - 5.8-13.6 QD2 LEU 86 - HG2 GLU 381 far 1 37 3 - 4.8-24.2 QD1 LEU 118 - HG2 GLU 85 far 0 90 0 - 6.3-12.9 QG2 ILE 100 - HG2 GLU 85 far 0 90 0 - 7.5-14.8 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 8.2-16.0 QD1 LEU 118 - HG2 GLU 81 far 0 53 0 - 8.4-20.8 QD2 LEU 86 - HG2 GLU 385 far 0 68 0 - 8.6-25.9 QD1 LEU 93 - HG2 GLU 381 far 0 49 0 - 8.6-30.1 QG1 VAL 88 - HG2 GLU 381 far 0 61 0 - 8.7-26.7 QD2 LEU 118 - HG2 GLU 81 far 0 65 0 - 9.0-20.1 QG1 VAL 77 - HG2 GLU 381 far 0 57 0 - 9.2-19.8 QG2 ILE 100 - HG2 GLU 385 far 0 90 0 - 9.3-32.5 QD2 LEU 118 - HG2 GLU 381 far 0 65 0 - 9.5-27.4 QG2 ILE 100 - HG2 GLU 81 far 0 53 0 - 9.8-21.8 Violated in 13 structures by 0.72 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 15 assignments used, quality = 0.51: QD1 LEU 93 + HA GLU 85 OK 51 96 63 86 1.9-9.8 3033/2.5=47, 3287=30...(8) QG1 VAL 88 - HA GLU 85 poor 18 90 20 - 3.7-7.2 QG1 VAL 77 - HA GLU 385 far 4 83 5 - 2.9-16.5 QD2 LEU 118 - HA GLU 385 far 2 99 3 - 3.7-28.3 QD1 LEU 118 - HA GLU 385 far 2 98 3 - 3.8-27.4 QD1 LEU 93 - HA GLU 385 far 0 96 0 - 5.4-30.9 QG1 VAL 88 - HA GLU 385 far 0 90 0 - 5.4-27.5 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 6.3-12.4 QG1 VAL 77 - HA GLU 85 far 0 83 0 - 6.4-15.0 QD2 LEU 118 - HA GLU 85 far 0 99 0 - 6.6-12.6 QG2 ILE 100 - HA GLU 85 far 0 76 0 - 7.7-13.5 QG2 ILE 100 - HA GLU 385 far 0 76 0 - 9.5-32.0 HB3 LEU 96 - HA GLU 85 far 0 100 0 - 9.5-16.0 Violated in 11 structures by 1.57 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 16 assignments used, quality = 0.58: QD1 LEU 93 + QB GLU 85 OK 58 96 63 97 3.0-8.9 3032/2.5=85, 3030/2.5=49...(4) QG1 VAL 88 - QB GLU 85 far 14 90 15 - 4.9-7.9 QG1 VAL 77 - QB GLU 85 far 12 83 15 - 3.9-13.6 QD1 LEU 93 - QB GLU 385 far 7 96 8 - 3.1-16.2 QD2 LEU 118 - QB GLU 385 far 5 99 5 - 3.3-13.6 QD2 LEU 118 - QB GLU 85 far 5 99 5 - 5.3-11.7 QD1 LEU 118 - QB GLU 385 far 5 98 5 - 3.7-12.8 QG1 VAL 88 - QB GLU 385 far 5 90 5 - 3.2-13.0 QG1 VAL 77 - QB GLU 385 far 4 83 5 - 3.4-04.0 ?HB3 LEU 73 - QB GLU 85 far 2 100 3 - 5.5-11.4 QD1 LEU 118 - QB GLU 85 far 2 98 3 - 5.7-11.9 QG2 ILE 100 - QB GLU 85 far 0 76 0 - 7.0-12.9 QG2 ILE 100 - QB GLU 385 far 0 76 0 - 7.3-17.0 HB3 LEU 96 - QB GLU 385 far 0 100 0 - 8.6-42.2 HB3 LEU 96 - QB GLU 85 far 0 100 0 - 9.3-14.7 Violated in 11 structures by 1.13 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 13 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 14 52 88 30 2.0-7.5 344/5.0=23, 342/3040=9 HA PRO 109 - HG2 GLU 85 far 8 100 8 - 4.2-22.4 HA SER 79 - HG2 GLU 81 poor 7 52 45 30 3.5-8.6 344/5.0=22, 342/3040=10 HB2 SER 79 - HG2 GLU 85 far 7 89 8 - 3.2-13.0 HA GLU 41 - HG2 GLU 81 far 3 65 5 - 3.4-23.3 HA SER 79 - HG2 GLU 85 far 2 89 3 - 5.2-14.1 HA GLU 41 - HG2 GLU 381 far 2 65 3 - 4.3-46.7 HA PRO 109 - HG2 GLU 81 far 0 65 0 - 7.1-28.4 HA SER 79 - HG2 GLU 385 far 0 89 0 - 7.1-48.7 HA PRO 109 - HG2 GLU 385 far 0 100 0 - 7.4-47.6 HB2 SER 79 - HG2 GLU 385 far 0 89 0 - 7.5-49.5 HA PRO 109 - HG2 GLU 381 far 0 65 0 - 7.7-47.7 HA GLU 41 - HG2 GLU 85 far 0 100 0 - 9.8-22.0 Violated in 7 structures by 0.21 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 6 assignments used, quality = 0.00: HA PRO 109 - HG3 GLU 85 far 8 100 8 - 4.5-21.8 HB2 SER 79 - HG3 GLU 85 far 2 89 3 - 4.3-12.8 HA SER 79 - HG3 GLU 85 far 2 89 3 - 6.2-12.8 HA PRO 109 - HG3 GLU 385 far 0 100 0 - 8.3-48.3 HA SER 79 - HG3 GLU 385 far 0 89 0 - 8.5-49.6 HB2 SER 79 - HG3 GLU 385 far 0 89 0 - 9.1-50.3 Violated in 19 structures by 2.84 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.32: H SER 111 + HG3 GLU 85 OK 32 100 33 98 2.5-20.6 3041/2.5=75, 3039/1.8=74...(5) H GLN 107 - HG3 GLU 85 poor 20 98 20 - 3.8-17.2 H GLN 107 - HG3 GLU 385 far 5 98 5 - 3.4-53.5 H SER 111 - HG3 GLU 385 far 0 100 0 - 8.4-47.7 Violated in 16 structures by 5.89 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 8 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 1.6-4.7 1085/1.8=76, 2.9/1389=64...(7) H GLN 82 - HG3 GLU 85 far 10 100 10 - 4.9-9.3 H GLU 114 - HG3 GLU 85 far 2 76 3 - 5.4-20.5 H LEU 118 - HG3 GLU 385 far 0 85 0 - 6.3-56.0 H GLU 85 - HG3 GLU 385 far 0 83 0 - 6.7-54.2 H GLN 82 - HG3 GLU 385 far 0 100 0 - 6.8-53.1 H LEU 118 - HG3 GLU 85 far 0 85 0 - 9.0-18.7 H GLU 114 - HG3 GLU 385 far 0 76 0 - 9.7-49.8 Violated in 9 structures by 0.18 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 1 out of 11 assignments used, quality = 0.27: H SER 111 + HG2 GLU 85 OK 27 99 28 99 1.7-21.2 3036/1.8=81, 3041/2.5=80...(5) H GLN 107 - HG2 GLU 85 far 17 100 18 - 3.9-17.4 H GLN 107 - HG2 GLU 385 far 5 100 5 - 3.8-52.7 H GLN 107 - HG2 GLU 81 far 0 65 0 - 6.4-24.8 H SER 111 - HG2 GLU 81 far 0 64 0 - 6.5-25.6 H SER 111 - HG2 GLU 381 far 0 64 0 - 6.5-45.4 HE21 GLN 107 - HG2 GLU 385 far 0 68 0 - 6.7-52.1 H SER 111 - HG2 GLU 385 far 0 99 0 - 6.9-47.0 HE21 GLN 107 - HG2 GLU 85 far 0 68 0 - 7.0-16.4 H GLN 107 - HG2 GLU 381 far 0 65 0 - 8.5-51.2 HE21 GLN 107 - HG2 GLU 81 far 0 37 0 - 8.9-24.5 Violated in 17 structures by 5.40 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 15 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 1.6-4.4 1085=75, 3037/1.8=62...(5) H GLN 82 + HG2 GLU 81 OK 54 60 98 93 2.1-5.1 2914/1.8=55, 1062/3.0=54...(6) H GLN 82 - HG2 GLU 85 far 10 97 10 - 4.0-8.3 H GLU 85 - HG2 GLU 81 far 6 58 10 - 3.7-10.2 H GLU 85 - HG2 GLU 381 far 3 58 5 - 3.7-51.6 H GLN 82 - HG2 GLU 381 far 1 60 3 - 4.6-50.3 H GLN 82 - HG2 GLU 385 far 0 97 0 - 5.3-52.3 H ALA 42 - HG2 GLU 381 far 0 55 0 - 5.7-44.8 H LEU 118 - HG2 GLU 385 far 0 65 0 - 6.1-55.3 H ALA 42 - HG2 GLU 81 far 0 55 0 - 6.4-25.0 H GLU 85 - HG2 GLU 385 far 0 96 0 - 6.9-53.4 H ALA 43 - HG2 GLU 381 far 0 65 0 - 7.1-44.8 H ALA 43 - HG2 GLU 81 far 0 65 0 - 7.4-23.0 H LEU 118 - HG2 GLU 85 far 0 65 0 - 8.2-18.3 HE21 GLN 71 - HG2 GLU 381 far 0 65 0 - 8.5-41.8 Violated in 1 structures by 0.02 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 1 out of 6 assignments used, quality = 0.27: H SER 111 + QB GLU 85 OK 27 99 28 97 2.3-16.8 555/2.5=68, 3036/2.5=58...(6) H GLN 107 - QB GLU 85 far 7 100 8 - 4.9-13.9 H GLN 107 - QB GLU 385 far 5 100 5 - 4.4-34.7 HE21 GLN 107 - QB GLU 385 far 2 68 3 - 5.1-34.1 HE21 GLN 107 - QB GLU 85 far 2 68 3 - 5.6-13.5 H SER 111 - QB GLU 385 far 0 99 0 - 7.2-29.6 Violated in 17 structures by 4.81 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.77: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.7 3.5=100 H GLN 82 + QB GLU 85 OK 33 100 63 53 3.4-7.7 ~385=22, ~1086=18...(6) H GLU 114 - QB GLU 85 far 2 90 3 - 5.3-17.0 H GLU 85 - QB GLU 385 far 0 65 0 - 5.7-35.4 H GLN 82 - QB GLU 385 far 0 100 0 - 6.4-34.4 H LEU 118 - QB GLU 385 far 0 96 0 - 7.3-37.0 H LEU 118 - QB GLU 85 far 0 96 0 - 8.3-14.9 H GLU 114 - QB GLU 385 far 0 90 0 - 9.7-31.6 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 = 0.21: H GLY 110 + QB GLU 85 OK 21 99 28 76 2.9-18.8 537/3041=71, 1252/2.5=12 H GLU 113 - QB GLU 85 far 15 100 15 - 4.9-15.8 H GLY 110 - QB GLU 385 far 0 99 0 - 7.2-28.5 H GLU 113 - QB GLU 385 far 0 100 0 - 9.6-31.9 Violated in 18 structures by 5.56 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 8 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.9 2.9=100 H GLU 85 - HA GLU 385 far 4 83 5 - 4.0-52.5 H GLN 82 - HA GLU 85 far 0 100 0 - 5.7-9.4 H GLU 114 - HA GLU 85 far 0 76 0 - 6.0-20.4 H LEU 118 - HA GLU 385 far 0 85 0 - 7.4-54.6 H GLN 82 - HA GLU 385 far 0 100 0 - 8.5-51.6 H GLU 114 - HA GLU 385 far 0 76 0 - 8.7-48.5 H LEU 118 - HA GLU 85 far 0 85 0 - 10.0-16.8 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 2 assignments used, quality = 0.82: H VAL 88 + HA GLU 85 OK 82 100 83 100 3.2-5.8 372=98, 1121/3151=62...(6) H VAL 88 - HA GLU 385 far 5 100 5 - 4.2-52.5 Violated in 18 structures by 0.84 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-3.0 3.0=100 HB3 LEU 89 + HA LEU 86 OK 84 100 90 94 2.6-6.1 1886=52, 1.8/1888=49...(6) HB3 LEU 86 - HA LEU 386 far 5 99 5 - 3.4-50.7 HB3 LEU 89 - HA LEU 386 far 0 100 0 - 6.2-54.8 HB3 LEU 89 - HA ARG 403 far 0 69 0 - 7.9-58.9 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 8.6-15.2 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 9.0-11.6 HB3 LEU 89 - HA ARG 103 far 0 69 0 - 9.3-14.4 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 9.9-50.1 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 10.0-50.2 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 4 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-3.2 3.2=100 ?HB3 LEU 73 - HB3 LEU 86 far 9 92 10 - 3.2-11.8 QD1 LEU 86 - HB3 LEU 386 far 6 78 8 - 3.7-21.4 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 19 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 1.9-3.2 3.2=100 ?HB3 LEU 73 - HB3 LEU 86 far 10 100 10 - 3.2-11.8 QG2 VAL 77 - HB3 LEU 86 far 2 100 3 - 4.8-13.8 QQG VAL 104 - HB3 LEU 386 far 2 92 3 - 4.6-12.1 QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 5.0-22.5 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 6.5-15.5 QG1 VAL 77 - HB3 LEU 386 far 0 90 0 - 6.7-16.3 QQG VAL 104 - HB3 LEU 86 far 0 92 0 - 6.8-10.6 QG2 VAL 77 - HB3 LEU 386 far 0 100 0 - 7.2-15.3 QD2 LEU 118 - HB3 LEU 386 far 0 63 0 - 7.4-25.2 QG1 VAL 88 - HB3 LEU 386 far 0 83 0 - 7.4-24.8 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.5-9.0 QD2 LEU 118 - HB3 LEU 86 far 0 63 0 - 8.3-16.5 QD1 ILE 100 - HB3 LEU 386 far 0 99 0 - 8.8-31.8 QG2 ILE 100 - HB3 LEU 386 far 0 95 0 - 8.8-29.1 QG2 ILE 100 - HB3 LEU 86 far 0 95 0 - 9.3-15.0 QD1 LEU 122 - HB3 LEU 386 far 0 87 0 - 9.6-31.9 QD1 ILE 100 - HB3 LEU 86 far 0 99 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 0 out of 14 assignments used, quality = 0.00: QD1 LEU 87 - QD2 LEU 86 poor 16 99 30 54 1.7-7.2 3.2/3052=20...(10) QD1 LEU 87 - QD2 LEU 386 far 10 99 10 - 3.1-01.7 ?HB3 LEU 73 - QD2 LEU 86 far 2 96 3 - 3.7-9.3 QD2 LEU 45 - QD2 LEU 86 far 2 90 3 - 3.9-13.3 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.9-7.4 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 4.3-99.5 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.3-7.8 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 5.6-07.5 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 6.3-03.0 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.4-10.5 QD2 LEU 89 - QD2 LEU 422 far 0 75 0 - 7.2-16.7 QD2 LEU 45 - QD2 LEU 386 far 0 90 0 - 7.2-02.5 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 7.6-13.0 Violated in 20 structures by 1.44 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 25 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 123 + QD2 LEU 122 OK 36 72 78 65 1.9-7.3 2.5/4039=24, 4038=11...(11) HG LEU 87 - QD2 LEU 86 poor 20 100 20 - 3.2-7.5 HG2 ARG 103 - QD2 LEU 122 poor 18 54 33 - 1.9-8.3 HG LEU 87 - QD2 LEU 386 far 10 100 10 - 1.9-20.4 QB ARG 48 - QD2 LEU 386 far 9 63 15 - 2.6-10.7 HB3 ARG 74 - QD2 LEU 86 far 7 95 8 - 1.9-12.9 HB ILE 100 - QD2 LEU 122 far 6 77 8 - 1.8-8.1 QB ARG 48 - QD2 LEU 86 far 5 63 8 - 2.1-11.2 HB ILE 100 - QD2 LEU 422 far 2 77 3 - 3.2-41.8 HG2 GLN 91 - QD2 LEU 386 far 2 65 3 - 3.3-24.2 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.4-9.2 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 4.9-15.1 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 5.3-44.7 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 5.4-8.8 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 5.5-14.7 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 6.1-21.3 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 6.4-12.1 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 6.7-11.0 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 6.9-20.7 HG2 ARG 103 - QD2 LEU 422 far 0 54 0 - 7.1-40.5 HB3 GLU 41 - QD2 LEU 386 far 0 92 0 - 8.1-19.9 HG2 ARG 103 - QD2 LEU 386 far 0 78 0 - 8.4-27.9 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 8.4-20.7 HB3 ARG 124 - QD2 LEU 422 far 0 71 0 - 9.9-44.2 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 15 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.2 3.2=100 HB3 LEU 89 - QD2 LEU 86 far 17 99 18 - 3.3-6.9 ?HB3 LEU 73 - QD2 LEU 86 far 4 84 5 - 3.7-9.3 HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 5.0-22.5 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 6.1-12.7 HB3 LEU 93 - QD2 LEU 386 far 0 60 0 - 6.2-29.0 HB3 LEU 89 - QD2 LEU 386 far 0 99 0 - 6.4-26.5 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 7.2-22.6 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 7.2-11.2 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 7.8-12.0 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 8.0-22.1 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 8.5-13.6 HB3 LEU 93 - QD2 LEU 422 far 0 40 0 - 8.5-40.0 HB3 LEU 89 - QD2 LEU 422 far 0 76 0 - 9.6-37.5 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 = 0.32: HB2 LEU 87 + QD2 LEU 86 OK 32 78 43 96 1.9-6.7 3.2/3049=76...(12) QG GLU 125 - QD2 LEU 122 poor 16 78 20 - 3.2-8.2 HG2 PRO 97 - QD2 LEU 122 poor 13 56 23 - 3.8-8.4 HB2 LEU 87 - QD2 LEU 386 far 8 78 10 - 1.9-21.0 HG2 PRO 97 - QD2 LEU 422 far 6 56 10 - 2.7-43.7 HG2 GLU 41 - QD2 LEU 86 far 2 97 3 - 4.8-15.3 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 5.3-12.3 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 5.6-24.9 QB GLN 107 - QD2 LEU 86 far 0 99 0 - 6.0-13.6 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 6.1-9.2 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 6.1-16.4 QB GLN 107 - QD2 LEU 386 far 0 99 0 - 6.8-07.1 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 7.0-13.4 HG2 GLU 41 - QD2 LEU 422 far 0 72 0 - 8.5-27.9 HG3 GLU 76 - QD2 LEU 386 far 0 81 0 - 8.7-15.5 HB2 GLN 64 - QD2 LEU 386 far 0 78 0 - 8.8-23.2 Violated in 16 structures by 1.57 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-3.2 3.2=100 ?HB3 LEU 73 - QD1 LEU 86 far 13 84 15 - 3.5-9.1 HB3 LEU 89 - QD1 LEU 86 far 7 99 8 - 3.7-7.7 HB3 LEU 86 - QD1 LEU 386 far 5 100 5 - 3.7-21.4 ?HB3 LEU 73 - QD1 LEU 386 far 2 84 3 - 4.5-16.3 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 6.3-13.3 HB3 LEU 89 - QD1 LEU 386 far 0 99 0 - 7.0-24.8 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 7.7-20.9 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.2-11.6 HB3 LEU 93 - QD1 LEU 386 far 0 60 0 - 8.3-27.4 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 8.9-21.1 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 8.9-14.1 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 16 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 - 3.9-7.6 HB3 ARG 74 - QD1 LEU 86 far 14 95 15 - 2.0-12.4 HG LEU 87 - QD1 LEU 386 far 10 100 10 - 2.6-19.8 QB ARG 48 - QD1 LEU 386 far 5 63 8 - 2.3-09.5 QB ARG 48 - QD1 LEU 86 far 3 63 5 - 2.2-11.3 HG LEU 86 - QD1 LEU 386 far 2 100 3 - 3.9-20.7 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 5.3-22.6 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 5.6-15.9 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 6.0-20.0 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.2-9.0 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 6.3-15.3 HB3 GLU 41 - QD1 LEU 386 far 0 92 0 - 6.7-19.0 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 6.7-12.4 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 7.0-11.5 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 7.8-19.9 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 25 assignments used, quality = 0.98: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 2.0-3.1 3.2=75, 342/2.1=62...(15) QE MET 83 + QD1 LEU 86 OK 34 100 48 71 1.7-6.7 2937/3068=33...(7) HB3 ARG 74 - QD1 LEU 86 far 10 68 15 - 2.0-12.4 HB2 LEU 86 - QD1 LEU 386 far 7 99 8 - 2.3-21.5 QB ARG 48 - QD1 LEU 386 far 7 97 8 - 2.3-09.5 QE MET 83 - QD1 LEU 386 far 5 100 5 - 2.6-97.7 QB ARG 48 - QD1 LEU 86 far 5 97 5 - 2.2-11.3 ?HB3 LEU 73 - QD1 LEU 86 far 3 26 10 - 3.5-9.1 HG2 ARG 78 - QD1 LEU 86 far 2 100 3 - 4.3-14.7 HB2 ARG 108 - QD1 LEU 86 far 2 99 3 - 4.0-14.9 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 4.4-7.3 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 4.7-08.1 HB2 LEU 45 - QD1 LEU 386 far 0 90 0 - 5.3-21.0 HG3 PRO 109 - QD1 LEU 86 far 0 76 0 - 5.4-13.8 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 5.6-15.9 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 6.3-15.3 HB3 GLU 41 - QD1 LEU 386 far 0 73 0 - 6.7-19.0 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 7.1-16.0 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 8.3-14.7 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 8.8-13.5 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 9.0-16.2 HG3 ARG 103 - QD1 LEU 386 far 0 63 0 - 9.3-27.7 HB2 LEU 62 - QD1 LEU 386 far 0 85 0 - 9.9-21.9 HG3 PRO 109 - QD1 LEU 386 far 0 76 0 - 10.0-19.7 Violated in 3 structures by 0.03 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 8 assignments used, quality = 0.53: HG3 MET 83 + QD1 LEU 86 OK 53 99 60 90 1.7-7.2 3.9/3062=56...(6) QG GLU 90 - QD1 LEU 386 far 13 89 15 - 3.9-11.8 HG3 MET 83 - QD1 LEU 386 far 5 99 5 - 4.6-17.0 QG GLU 90 - QD1 LEU 86 lone 0 89 40 0 1.9-8.2 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 6.5-02.7 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 6.8-11.4 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 6.9-12.3 HB2 LEU 68 - QD1 LEU 386 far 0 99 0 - 7.3-18.3 Violated in 18 structures by 1.32 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 89 - QD1 LEU 86 far 15 99 15 - 2.4-8.4 HG3 GLU 85 - QD1 LEU 86 poor 9 100 23 41 4.0-8.2 3030/2.1=27, ~3031=18 HG2 PRO 40 - QD1 LEU 86 far 7 98 8 - 5.1-18.4 HG3 GLU 114 - QD1 LEU 86 far 5 96 5 - 3.1-16.5 HG3 GLU 76 - QD1 LEU 86 far 3 68 5 - 5.0-15.6 HG3 GLU 85 - QD1 LEU 386 far 0 100 0 - 6.3-25.0 HB2 LEU 89 - QD1 LEU 386 far 0 99 0 - 6.5-24.9 HG2 PRO 40 - QD1 LEU 386 far 0 98 0 - 7.1-14.4 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 9.3-16.9 Violated in 17 structures by 1.21 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 2 out of 9 assignments used, quality = 0.85: HD3 ARG 44 + QD1 LEU 86 OK 65 97 80 84 1.7-10.9 ~1818=47, 186/3081=36...(7) HG2 MET 83 + QD1 LEU 86 OK 58 73 80 98 1.8-6.9 1.8/3056=88, 3.9/3062=67...(6) HB2 CYS 69 - QD1 LEU 86 poor 20 87 23 - 4.9-9.6 HD3 ARG 44 - QD1 LEU 386 far 17 97 18 - 2.0-20.6 HB2 CYS 69 - QD1 LEU 386 far 9 87 10 - 5.3-18.7 HG2 MET 83 - QD1 LEU 386 far 2 73 3 - 6.0-16.7 HB3 PHE 50 - QD1 LEU 86 far 0 100 0 - 7.2-14.2 HB3 PHE 50 - QD1 LEU 386 far 0 100 0 - 7.5-22.8 HB3 ASP 37 - QD1 LEU 86 far 0 83 0 - 8.0-22.5 Violated in 3 structures by 0.14 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.21: HD3 ARG 78 + QD1 LEU 86 OK 21 83 28 91 2.6-14.0 1.8/2809=61, 2801=60...(6) QB PRO 40 - QD1 LEU 86 poor 13 90 35 42 3.7-15.3 1567/225=35, 251/260=10 HA ARG 44 - QD1 LEU 386 far 8 85 10 - 3.3-20.2 HA ARG 44 - QD1 LEU 86 poor 8 85 30 30 4.2-12.7 5.4/3058=15...(3) HB3 TRP 72 - QD1 LEU 386 far 2 97 3 - 4.7-14.7 HB3 TRP 72 - QD1 LEU 86 far 2 97 3 - 5.3-10.3 QB PRO 40 - QD1 LEU 386 far 0 90 0 - 6.1-02.8 HD3 ARG 78 - QD1 LEU 386 far 0 83 0 - 7.8-14.8 Violated in 18 structures by 4.55 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 11 assignments used, quality = 0.00: HD2 ARG 78 - QD1 LEU 86 poor 17 68 25 - 2.6-13.7 HA CYS 69 - QD1 LEU 386 far 3 65 5 - 5.1-16.8 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 5.9-8.9 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 6.3-11.7 HB2 CYS 49 - QD1 LEU 86 far 0 99 0 - 6.8-15.8 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 7.2-11.5 HB2 CYS 49 - QD1 LEU 386 far 0 99 0 - 7.3-22.4 HD2 ARG 78 - QD1 LEU 386 far 0 68 0 - 7.7-15.9 HD2 ARG 66 - QD1 LEU 386 far 0 100 0 - 8.0-17.4 HB2 PHE 92 - QD1 LEU 386 far 0 95 0 - 8.7-24.0 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 8.9-14.2 Violated in 19 structures by 1.63 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 1 out of 10 assignments used, quality = 0.32: HA LEU 73 + QD1 LEU 86 OK 32 100 35 92 1.9-8.1 2650=72, 1783/3068=61...(6) HA LEU 73 - QD1 LEU 386 far 2 100 3 - 2.6-16.3 QD ARG 46 - QD1 LEU 386 far 0 73 0 - 6.1-04.5 HB2 PHE 50 - QD1 LEU 86 far 0 60 0 - 6.4-15.0 QD ARG 46 - QD1 LEU 86 far 0 73 0 - 7.3-14.9 QD ARG 103 - QD1 LEU 386 far 0 93 0 - 7.5-12.8 HD2 ARG 70 - QD1 LEU 386 far 0 100 0 - 7.5-15.7 HB2 PHE 50 - QD1 LEU 386 far 0 60 0 - 7.6-23.0 QD ARG 103 - QD1 LEU 86 far 0 93 0 - 8.0-17.2 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 8.5-12.4 Violated in 17 structures by 2.12 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.77: HA MET 83 + QD1 LEU 86 OK 77 90 90 95 1.8-5.6 1784/3068=51...(8) HD2 PRO 109 - QD1 LEU 86 far 4 89 5 - 4.5-14.2 HA MET 83 - QD1 LEU 386 far 2 90 3 - 3.9-18.6 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 6.4-18.8 HD2 PRO 109 - QD1 LEU 386 far 0 89 0 - 9.3-19.4 HD3 PRO 40 - QD1 LEU 386 far 0 85 0 - 9.4-13.4 Violated in 10 structures by 0.37 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 22 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QE MET 83 - HB3 LEU 86 far 15 100 15 - 3.2-8.0 HB2 LEU 86 - HB3 LEU 386 far 5 99 5 - 3.3-48.1 QE MET 83 - HB3 LEU 386 far 2 100 3 - 1.6-19.7 HB3 ARG 74 - HB3 LEU 86 far 2 68 3 - 3.6-16.0 ?HB3 LEU 73 - HB3 LEU 86 far 1 26 5 - 3.2-11.8 QB ARG 48 - HB3 LEU 386 far 0 97 0 - 4.8-34.2 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.2-7.5 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 5.5-32.2 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 5.5-11.9 HB2 ARG 108 - HB3 LEU 86 far 0 99 0 - 6.0-16.8 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 6.4-18.4 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 6.7-16.9 HB2 LEU 45 - HB3 LEU 86 far 0 90 0 - 7.3-17.9 HG3 ARG 103 - HB3 LEU 386 far 0 63 0 - 7.6-56.3 HG3 PRO 109 - HB3 LEU 86 far 0 76 0 - 7.8-16.4 HG2 ARG 78 - HB3 LEU 386 far 0 100 0 - 8.1-39.4 HB2 LEU 45 - HB3 LEU 386 far 0 90 0 - 9.0-47.7 HB3 ARG 74 - HB3 LEU 386 far 0 68 0 - 9.1-39.2 HB3 GLU 41 - HB3 LEU 386 far 0 73 0 - 9.2-45.7 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 14 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 3.0=100 HG LEU 87 - HB3 LEU 386 far 7 97 8 - 1.6-46.1 HG LEU 87 - HB3 LEU 86 far 7 97 8 - 4.1-7.5 HB3 ARG 74 - HB3 LEU 86 far 4 81 5 - 3.6-16.0 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 5.4-47.3 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 6.1-13.1 HG2 GLN 91 - HB3 LEU 386 far 0 85 0 - 6.2-50.2 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 6.4-18.4 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.9-9.8 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 7.1-46.5 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.7-14.2 HG2 ARG 103 - HB3 LEU 386 far 0 93 0 - 8.5-55.1 HB3 ARG 74 - HB3 LEU 386 far 0 81 0 - 9.1-39.2 HB3 GLU 41 - HB3 LEU 386 far 0 76 0 - 9.2-45.7 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 2 assignments used, quality = 0.70: QD2 LEU 73 + HB3 LEU 86 OK 70 83 85 99 1.6-7.3 3068/3.2=61, 198/191=47...(13) QD2 LEU 73 - HB3 LEU 386 far 6 83 8 - 2.0-20.5 Violated in 15 structures by 0.80 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG LEU 86 OK 95 100 95 100 1.8-7.1 3068/2.1=97...(18) QD2 LEU 73 - HG LEU 386 far 5 100 5 - 1.7-19.6 Violated in 7 structures by 0.48 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + QD1 LEU 84 OK 90 100 90 100 1.5-6.7 2.1/2997=73, 2938/2.5=46...(28) QD2 LEU 73 - QD1 LEU 384 far 10 100 10 - 1.6-98.1 Violated in 3 structures by 0.34 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.77: QD2 LEU 73 + QD1 LEU 86 OK 77 100 80 96 1.6-5.1 1783/3061=33...(17) QD2 LEU 73 - QD1 LEU 386 far 5 100 5 - 1.8-98.6 Violated in 15 structures by 0.88 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 12 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 73 - HB2 LEU 86 far 4 81 5 - 4.1-11.6 HB3 LEU 86 - HB2 LEU 386 far 4 73 5 - 3.3-48.1 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 5.0-7.5 HB3 LEU 89 - HB2 LEU 386 far 0 60 0 - 6.6-52.3 HB3 LEU 93 - HB2 LEU 386 far 0 99 0 - 8.3-55.4 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 9.0-13.8 HB3 LEU 45 - HB2 LEU 86 far 0 63 0 - 9.1-17.4 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.2-13.0 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 9.5-47.7 HB3 LEU 45 - HB2 LEU 386 far 0 63 0 - 9.7-49.2 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 6 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.7 4.0=100 HZ PHE 47 - HB3 LEU 86 far 5 95 5 - 4.5-9.7 HD1 TRP 72 - HB3 LEU 86 far 5 90 5 - 4.6-13.6 HZ PHE 47 - HB3 LEU 386 far 2 95 3 - 5.0-48.7 H LEU 86 - HB3 LEU 386 far 0 100 0 - 5.9-49.2 HD1 TRP 72 - HB3 LEU 386 far 0 90 0 - 6.9-40.9 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 6 assignments used, quality = 0.95: HH2 TRP 72 + HB3 LEU 86 OK 82 97 85 100 2.1-7.5 2.5/191=88, 207/3065=59...(14) HZ2 TRP 72 + HB3 LEU 86 OK 74 78 95 100 2.0-8.7 191=78, 2.8/255=63...(15) QE PHE 47 - HB3 LEU 86 far 11 87 13 - 3.4-8.8 HH2 TRP 72 - HB3 LEU 386 far 10 97 10 - 4.4-46.8 QE PHE 47 - HB3 LEU 386 far 7 87 8 - 4.9-32.0 HZ2 TRP 72 - HB3 LEU 386 far 4 78 5 - 3.0-45.8 Violated in 2 structures by 0.20 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.2-3.7 4.0=98, 3075/342=68...(18) HZ PHE 47 - HB2 LEU 86 far 6 83 8 - 3.7-9.7 H LEU 86 - HB2 LEU 386 far 5 97 5 - 5.0-48.6 HD1 TRP 72 - HB2 LEU 86 far 2 76 3 - 4.3-14.0 HD1 TRP 72 - HB2 LEU 386 far 0 76 0 - 5.7-41.3 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 6.2-48.0 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 6 assignments used, quality = 0.97: HZ2 TRP 72 + HB2 LEU 86 OK 89 93 95 100 1.9-9.3 191/1.8=91, 194/3.2=74...(23) HH2 TRP 72 + HB2 LEU 86 OK 70 85 83 100 2.5-8.3 ~191=68, ~194=48...(20) QE PHE 47 - HB2 LEU 86 far 15 97 15 - 2.4-8.5 HH2 TRP 72 - HB2 LEU 386 far 13 85 15 - 4.0-46.4 HZ2 TRP 72 - HB2 LEU 386 far 12 93 13 - 2.4-46.0 QE PHE 47 - HB2 LEU 386 far 7 97 8 - 4.6-31.4 Violated in 1 structures by 0.14 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 1.9-4.5 3077/2.1=64, 1099/2.1=62...(19) HZ PHE 47 - HG LEU 86 far 2 95 3 - 4.6-10.5 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 5.1-12.8 HZ PHE 47 - HG LEU 386 far 0 95 0 - 5.1-47.1 H LEU 86 - HG LEU 386 far 0 100 0 - 5.6-47.7 HD1 TRP 72 - HG LEU 386 far 0 90 0 - 5.8-40.2 H LEU 86 - HG2 ARG 403 far 0 65 0 - 8.8-55.9 Violated in 11 structures by 0.28 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 2.1-5.7 359/3075=75, 3084/342=71...(15) H LEU 87 - HG LEU 386 far 2 100 3 - 3.9-47.4 H ARG 46 - HG LEU 386 far 0 63 0 - 8.5-45.0 H ARG 46 - HG LEU 86 far 0 63 0 - 8.5-17.6 H LEU 87 - HG2 ARG 403 far 0 65 0 - 9.9-55.5 Violated in 8 structures by 0.24 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.7-4.2 1098=98, 3075/2.1=70...(16) HZ PHE 47 - QD2 LEU 86 far 17 95 18 - 3.9-8.4 HD1 TRP 72 - QD2 LEU 86 far 14 90 15 - 3.7-9.8 HZ PHE 47 - QD2 LEU 386 far 7 95 8 - 2.4-22.9 HD1 TRP 72 - QD2 LEU 386 far 2 90 3 - 5.1-16.0 H LEU 86 - QD2 LEU 386 far 0 100 0 - 5.5-22.9 Violated in 8 structures by 0.10 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 3 out of 13 assignments used, quality = 0.98: HZ2 TRP 72 + QD2 LEU 86 OK 91 93 98 100 1.7-5.6 193=85, 194/2.1=66...(16) HH2 TRP 72 + QD2 LEU 86 OK 63 85 75 99 1.7-5.9 2.5/193=64, 205/3049=60...(14) H ILE 100 + QD2 LEU 122 OK 29 63 70 64 3.7-6.6 ~4005=27, 3994/2.1=26...(9) H ARG 103 - QD2 LEU 122 poor 16 54 30 - 4.7-8.4 QE PHE 47 - QD2 LEU 386 far 12 97 13 - 1.7-09.0 QE PHE 47 - QD2 LEU 86 poor 9 97 30 29 2.5-7.8 318/3049=26, 1787/8187=3 HH2 TRP 72 - QD2 LEU 386 far 8 85 10 - 1.7-20.9 H ILE 100 - QD2 LEU 422 far 6 63 10 - 4.3-43.2 HZ2 TRP 72 - QD2 LEU 386 far 5 93 5 - 1.9-20.1 H ARG 103 - QD2 LEU 422 far 0 54 0 - 6.8-40.6 H GLU 67 - QD2 LEU 386 far 0 98 0 - 8.5-18.9 H GLU 67 - QD2 LEU 86 far 0 98 0 - 9.8-13.1 H ARG 103 - QD2 LEU 386 far 0 78 0 - 9.8-28.4 Violated in 1 structures by 0.01 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 1 out of 11 assignments used, quality = 0.48: H ARG 124 + QD2 LEU 122 OK 48 78 80 76 3.5-6.2 1337/2.1=36, 4.0/4039=25...(7) H LEU 73 - QD2 LEU 86 far 5 97 5 - 3.5-9.6 H ARG 108 - QD2 LEU 86 far 2 93 3 - 3.9-14.2 H CYS 49 - QD2 LEU 86 far 2 71 3 - 4.9-14.5 H CYS 49 - QD2 LEU 386 far 0 71 0 - 5.3-23.5 H ARG 78 - QD2 LEU 86 far 0 73 0 - 5.3-13.2 H LEU 73 - QD2 LEU 386 far 0 97 0 - 6.0-16.1 H ARG 108 - QD2 LEU 386 far 0 93 0 - 6.3-19.0 H ARG 78 - QD2 LEU 386 far 0 73 0 - 6.3-16.0 H ARG 124 - QD2 LEU 422 far 0 78 0 - 7.7-43.8 H ARG 108 - QD2 LEU 122 far 0 68 0 - 9.5-15.5 Violated in 20 structures by 0.98 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.6-4.4 1099=97, 3075/2.1=74...(15) HD1 TRP 72 + QD1 LEU 86 OK 44 90 50 97 3.2-9.2 225=75, 227/3068=44...(9) H LEU 86 - QD1 LEU 386 far 5 100 5 - 3.3-21.8 HZ PHE 47 - QD1 LEU 86 far 5 95 5 - 4.8-8.3 HD1 TRP 72 - QD1 LEU 386 far 5 90 5 - 3.6-15.5 HZ PHE 47 - QD1 LEU 386 far 2 95 3 - 4.5-21.3 Violated in 9 structures by 0.14 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.96: HZ2 TRP 72 + QD1 LEU 86 OK 96 98 98 100 1.7-5.5 193/2.1=83, 198/3068=74...(21) QE PHE 47 - QD1 LEU 386 far 12 95 13 - 3.1-07.7 HZ2 TRP 72 - QD1 LEU 386 far 10 98 10 - 1.9-19.5 QE PHE 47 - QD1 LEU 86 lone 5 95 33 18 2.6-7.9 1787/3068=9, 1843/3059=4...(4) H TRP 72 - QD1 LEU 86 far 2 97 3 - 6.0-10.0 H TRP 72 - QD1 LEU 386 far 0 97 0 - 6.2-14.4 Violated in 2 structures by 0.07 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 1.7-5.2 3076/2.1=84, 359/1099=79...(8) H LEU 87 - QD1 LEU 386 far 15 100 15 - 2.3-21.5 H ARG 46 - QD1 LEU 386 far 3 63 5 - 6.2-19.6 H ARG 46 - QD1 LEU 86 far 0 63 0 - 6.6-14.8 Violated in 4 structures by 0.04 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.3-4.3 4.6=93, 3084/1.8=84...(10) H LEU 87 - HB3 LEU 386 far 15 100 15 - 4.8-48.6 H ARG 46 - HB3 LEU 86 far 0 63 0 - 7.9-17.0 Violated in 1 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.3-4.6 4.6=77, 3083/1.8=70...(11) H LEU 87 - HB2 LEU 386 far 15 100 15 - 4.7-48.3 H ARG 46 - HB2 LEU 86 far 0 63 0 - 9.1-16.5 Violated in 8 structures by 0.05 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 10 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.7-2.9 2.9=100 HZ2 TRP 72 - HA LEU 86 poor 20 98 20 - 4.3-9.7 HZ2 TRP 72 - HA LEU 386 far 5 98 5 - 4.0-48.1 QE PHE 47 - HA LEU 86 far 5 95 5 - 4.6-7.9 QE PHE 47 - HA LEU 386 far 2 95 3 - 3.8-33.6 H ILE 100 - HA ARG 403 far 0 67 0 - 6.4-65.7 H ILE 100 - HA ARG 103 far 0 67 0 - 6.6-7.7 H ARG 103 - HA ARG 403 far 0 69 0 - 9.2-62.6 H TRP 72 - HA LEU 86 far 0 97 0 - 9.2-14.2 H TRP 72 - HA LEU 386 far 0 97 0 - 9.8-42.2 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 6 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.7-2.9 3.0=100 HZ PHE 47 - HA LEU 386 far 5 95 5 - 4.8-50.5 HZ PHE 47 - HA LEU 86 far 2 95 3 - 4.7-8.7 H LEU 86 - HA LEU 386 far 0 100 0 - 5.9-51.1 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 6.8-14.4 HD1 TRP 72 - HA LEU 386 far 0 90 0 - 7.2-43.2 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 8 assignments used, quality = 0.69: H GLU 90 + HA LEU 86 OK 69 73 100 94 3.3-5.3 408=69, 4.6/3088=44...(4) H GLU 90 - HA LEU 386 far 4 73 5 - 4.4-54.7 H GLY 94 - HA LEU 86 far 0 100 0 - 6.4-11.0 H ALA 117 - HA ARG 103 far 0 63 0 - 7.3-13.0 H GLY 94 - HA LEU 386 far 0 100 0 - 7.6-57.6 H VAL 77 - HA LEU 86 far 0 97 0 - 8.9-16.7 H GLY 94 - HA ARG 103 far 0 68 0 - 9.4-13.9 H VAL 77 - HA LEU 386 far 0 97 0 - 9.6-42.4 Violated in 13 structures by 0.32 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 10 assignments used, quality = 0.87: H LEU 89 + HA LEU 86 OK 87 97 95 95 3.1-6.8 366/3.6=53, 1131/1886=53...(6) H GLN 101 - HA ARG 103 far 0 47 0 - 6.6-7.2 H LEU 89 - HA LEU 386 far 0 97 0 - 6.7-53.5 H GLN 101 - HA ARG 403 far 0 47 0 - 6.8-63.9 H GLY 127 - HA ARG 103 far 0 34 0 - 7.0-20.8 H ALA 116 - HA ARG 103 far 0 61 0 - 8.0-13.0 H SER 79 - HA LEU 86 far 0 78 0 - 8.6-15.2 H ALA 116 - HA LEU 86 far 0 95 0 - 9.7-16.7 H SER 79 - HA LEU 386 far 0 78 0 - 9.9-45.7 H LEU 89 - HA ARG 403 far 0 63 0 - 10.0-57.6 Violated in 17 structures by 0.69 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 4 assignments used, quality = 0.94: HE3 TRP 72 + QD2 LEU 87 OK 80 99 83 98 2.6-8.7 2.5/215=60, 4.3/204=46...(10) HZ3 TRP 72 + QD2 LEU 87 OK 72 78 93 100 2.2-7.1 2.4/204=75, 215=69...(13) HE3 TRP 72 - QD2 LEU 387 far 10 99 10 - 3.2-16.7 HZ3 TRP 72 - QD2 LEU 387 far 10 78 13 - 2.4-18.7 Violated in 10 structures by 0.42 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 6 assignments used, quality = 0.95: HH2 TRP 72 + QD2 LEU 87 OK 90 100 90 100 1.9-7.0 204=100, 205/2.1=50...(16) QE PHE 47 + QD2 LEU 87 OK 46 65 83 85 2.3-7.6 ~296=30, ~8274=19...(15) HH2 TRP 72 - QD2 LEU 387 far 17 100 18 - 2.1-19.8 QE PHE 47 - QD2 LEU 387 far 5 65 8 - 3.3-07.9 H GLU 67 - QD2 LEU 87 far 2 99 3 - 4.7-15.6 H GLU 67 - QD2 LEU 387 far 0 99 0 - 9.8-17.8 Violated in 9 structures by 0.24 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.3-3.9 1106=89, 2.9/847=63...(16) H LEU 87 - QD2 LEU 387 far 0 97 0 - 5.1-21.5 Violated in 6 structures by 0.09 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.70: H GLU 90 + QD2 LEU 87 OK 70 100 78 90 3.8-6.9 407/847=75, 405/3093=53 H GLU 90 - QD2 LEU 387 far 2 100 3 - 6.3-24.8 H ALA 63 - QD2 LEU 87 far 0 93 0 - 7.8-17.6 H ALA 117 - QD2 LEU 87 far 0 87 0 - 9.5-16.7 Violated in 14 structures by 0.68 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.1-4.3 3.5/847=74, 3098/2.1=69...(15) H VAL 88 - QD2 LEU 387 far 0 97 0 - 6.7-22.1 Violated in 1 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.54: HE3 TRP 72 + QD1 LEU 87 OK 54 57 95 99 1.7-9.4 8228/2.1=77, 4.3/205=54...(11) HE3 TRP 72 - QD1 LEU 387 far 9 57 15 - 3.7-18.2 Violated in 16 structures by 0.89 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 93 97 95 100 1.9-7.4 205=97, 204/2.1=92...(21) QE PHE 47 + QD1 LEU 87 OK 80 85 95 99 1.6-5.9 ~296=53, 2.2/8274=51...(30) HZ2 TRP 72 + QD1 LEU 87 OK 66 76 88 100 1.5-6.5 2.5/205=77, 192/2.1=64...(20) HH2 TRP 72 - QD1 LEU 387 poor 19 97 20 - 1.9-21.4 HZ2 TRP 72 - QD1 LEU 387 poor 15 76 20 - 2.3-20.7 H GLU 67 - QD1 LEU 87 poor 15 100 20 75 4.1-13.1 3.5/2431=21, ~8226=19...(14) QE PHE 47 - QD1 LEU 387 far 8 85 10 - 2.2-09.2 H GLU 67 - QD1 LEU 387 far 0 100 0 - 7.7-19.0 Violated in 1 structures by 0.16 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.5-4.4 1106/2.1=73, 3100/2.1=69...(19) H LEU 87 - QD1 LEU 387 far 5 100 5 - 3.6-23.0 H ARG 46 - QD1 LEU 87 far 0 60 0 - 6.2-12.0 H ARG 46 - QD1 LEU 387 far 0 60 0 - 7.0-20.7 Violated in 7 structures by 0.09 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 8 assignments used, quality = 0.73: H LEU 84 + QD1 LEU 87 OK 73 89 83 100 3.2-7.5 2.9/3123=87, ~3124=49...(17) H LEU 84 - QD1 LEU 387 far 7 89 8 - 4.0-21.7 H CYS 49 - QD1 LEU 87 far 0 100 0 - 6.3-10.9 H CYS 49 - QD1 LEU 387 far 0 100 0 - 6.5-23.5 H ARG 78 - QD1 LEU 387 far 0 100 0 - 7.7-17.1 H ARG 108 - QD1 LEU 387 far 0 93 0 - 7.8-20.0 H ARG 108 - QD1 LEU 87 far 0 93 0 - 8.2-15.3 H ARG 78 - QD1 LEU 87 far 0 100 0 - 8.8-13.9 Violated in 15 structures by 0.81 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.3-4.3 3093/2.1=79, 1119/3.2=72...(22) H VAL 88 - QD1 LEU 387 far 5 97 5 - 5.6-23.6 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 6 assignments used, quality = 0.95: HZ PHE 47 + HG LEU 87 OK 80 92 88 100 3.0-8.8 296=91, 290/3.0=34...(13) H LEU 86 + HG LEU 87 OK 77 100 78 100 3.7-6.8 1092/3.0=71, 1097/2.1=67...(10) HD1 TRP 72 - HG LEU 87 poor 17 87 20 - 3.6-11.9 H LEU 86 - HG LEU 387 far 12 100 13 - 4.0-46.6 HZ PHE 47 - HG LEU 387 far 5 92 5 - 4.3-45.7 HD1 TRP 72 - HG LEU 387 far 0 87 0 - 7.0-39.2 Violated in 8 structures by 0.25 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-4.4 1106/2.1=72, 3096/2.1=69...(15) H LEU 87 - HG LEU 387 far 2 100 3 - 5.3-46.2 H ARG 46 - HG LEU 87 far 0 60 0 - 7.3-16.7 H ARG 46 - HG LEU 387 far 0 60 0 - 10.0-43.6 Violated in 7 structures by 0.13 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 - HG LEU 87 far 0 95 0 - 8.5-21.0 H GLU 114 - HG LEU 387 far 0 95 0 - 9.2-43.8 Violated in 20 structures by 6.41 A. Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 1.1-5.0 3093/2.1=88, 3098/2.1=85...(15) H VAL 88 - HG LEU 387 far 0 97 0 - 7.5-46.7 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 6 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 87 OK 97 100 98 100 5.0-6.4 1092/1.8=98, 359/4.1=77...(6) HZ PHE 47 + HB3 LEU 87 OK 87 92 95 100 1.7-9.9 296/3.0=78, 321/3104=51...(11) HD1 TRP 72 - HB3 LEU 87 far 15 87 18 - 4.5-12.6 H LEU 86 - HB3 LEU 387 far 12 100 13 - 5.1-47.0 HZ PHE 47 - HB3 LEU 387 far 5 92 5 - 2.5-46.7 HD1 TRP 72 - HB3 LEU 387 far 2 87 3 - 6.4-38.7 Violated in 2 structures by 0.01 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 1.4-4.0 4.7=89, 3107/1.8=81...(9) H VAL 88 - HB3 LEU 387 far 0 100 0 - 7.3-47.1 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 6 assignments used, quality = 0.99: H LEU 86 + HB2 LEU 87 OK 96 96 100 100 3.8-5.6 1092=96, 359/4.1=70...(13) HZ PHE 47 + HB2 LEU 87 OK 70 78 90 99 2.0-8.9 296/3.0=64, 321/3107=42...(13) H LEU 86 - HB2 LEU 387 far 14 96 15 - 4.5-47.3 HD1 TRP 72 - HB2 LEU 87 poor 14 71 20 - 3.4-11.7 HZ PHE 47 - HB2 LEU 387 far 4 78 5 - 3.9-46.5 HD1 TRP 72 - HB2 LEU 387 far 4 71 5 - 6.2-39.0 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.96: H LEU 87 + HB2 LEU 87 OK 96 97 100 100 2.0-3.5 4.1=100 H LEU 87 - HB2 LEU 387 far 7 97 8 - 4.8-46.7 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 1.5-3.9 1119/1.8=89, 4.7=81...(16) H VAL 88 - HB2 LEU 387 far 0 100 0 - 7.6-47.4 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.7-3.7 4.1=100 H LEU 87 - HB3 LEU 387 far 5 97 5 - 4.9-46.4 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 12 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 74 100 85 87 1.6-6.0 2997/3110=26...(16) ?HB3 LEU 73 - QD2 LEU 87 poor 9 95 30 32 2.0-9.9 1932/3134=13...(6) QD1 LEU 87 - QD2 LEU 387 far 7 100 8 - 2.6-00.8 QD1 LEU 84 - QD2 LEU 387 far 5 100 5 - 1.7-98.8 QD2 LEU 89 - QD2 LEU 87 far 2 100 3 - 3.4-8.5 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.4-9.9 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 6.2-12.7 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 6.9-02.1 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 7.8-06.7 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 8.4-01.9 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 8 assignments used, quality = 0.94: QD1 LEU 73 + QD2 LEU 87 OK 94 99 95 100 1.4-5.7 3115/2.1=68, 2.1/3134=57...(34) HB3 ARG 44 - QD2 LEU 87 poor 10 81 38 34 2.7-10.2 206/204=10, 195/192=9...(7) ?HB3 LEU 73 - QD2 LEU 87 poor 10 39 63 41 2.0-9.9 1777/3134=14...(10) QD1 LEU 73 - QD2 LEU 387 far 5 99 5 - 1.4-98.2 QD2 LEU 62 - QD2 LEU 87 far 2 96 3 - 4.2-11.6 HB3 ARG 44 - QD2 LEU 387 far 0 81 0 - 4.8-20.9 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 9.2-02.1 Violated in 3 structures by 0.14 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 14 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 63 100 70 91 1.5-7.3 ~3049=34, 3066/3134=26...(16) HG LEU 84 + QD2 LEU 87 OK 24 92 30 86 1.8-6.6 2.1/3109=29, 812/3124=26...(13) HG3 PRO 112 - QD2 LEU 87 far 15 87 18 - 1.8-13.7 HG LEU 86 - QD2 LEU 387 far 10 100 10 - 1.8-20.4 HG LEU 87 - QD2 LEU 387 far 5 100 5 - 3.6-19.4 HG LEU 84 - QD2 LEU 387 far 5 92 5 - 2.6-20.0 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.1-9.5 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 5.2-09.4 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 5.7-11.9 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 6.3-19.7 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 6.4-13.0 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 7.3-18.8 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 8.0-16.9 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 8 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-3.2 3.2=100 HB VAL 88 + QD2 LEU 87 OK 24 100 35 68 3.4-6.8 3160/3093=33...(8) HB2 LEU 87 - QD2 LEU 387 far 0 100 0 - 5.6-20.0 QB GLN 107 - QD2 LEU 87 far 0 65 0 - 5.8-14.9 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 7.5-14.4 HG2 GLU 41 - QD2 LEU 387 far 0 97 0 - 7.5-16.3 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 8.7-24.0 QB GLN 107 - QD2 LEU 387 far 0 65 0 - 9.2-06.7 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 26 assignments used, quality = 0.94: QB LEU 84 + QD2 LEU 87 OK 74 100 75 98 1.7-5.2 2.5/3124=37, 3117/2.1=32...(25) QE MET 83 + QD2 LEU 87 OK 57 87 83 79 1.8-6.2 2937/3134=29...(13) HB2 LEU 86 + QD2 LEU 87 OK 48 98 63 79 1.8-6.7 3084/1106=27...(11) ?HB3 LEU 73 - QD2 LEU 87 poor 17 28 60 - 2.0-9.9 HB2 LEU 86 - QD2 LEU 387 far 12 98 13 - 3.2-21.2 QB LEU 84 - QD2 LEU 387 far 5 100 5 - 1.8-08.2 QE MET 83 - QD2 LEU 387 far 4 87 5 - 2.4-97.9 HG2 ARG 70 - QD2 LEU 87 far 2 97 3 - 3.6-15.0 HG LEU 89 - QD2 LEU 87 far 2 73 3 - 3.3-9.9 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.1-9.5 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 5.2-09.4 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 5.3-06.5 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.0-10.2 HG3 PRO 109 - QD2 LEU 87 far 0 99 0 - 6.7-14.1 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 6.7-13.3 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 7.3-16.5 HB2 ARG 108 - QD2 LEU 87 far 0 99 0 - 7.8-14.4 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 8.0-27.2 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 8.1-14.9 HB2 ARG 108 - QD2 LEU 387 far 0 99 0 - 8.1-17.8 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 9.0-20.3 HG3 PRO 109 - QD2 LEU 387 far 0 99 0 - 9.0-19.9 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 9.2-14.1 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 9.5-18.3 HG3 ARG 103 - QD2 LEU 387 far 0 96 0 - 10.0-28.2 Violated in 5 structures by 0.20 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.93: QD1 LEU 73 + QD1 LEU 87 OK 93 99 95 99 1.5-5.5 3110/2.1=46, 2.1/3133=41...(30) HB3 ARG 44 - QD1 LEU 87 poor 18 81 23 - 1.7-9.9 QD2 LEU 62 - QD1 LEU 87 far 12 96 13 - 3.6-10.0 ?HB3 LEU 73 - QD1 LEU 87 poor 12 39 30 - 3.1-8.0 QD1 LEU 73 - QD1 LEU 387 far 5 99 5 - 1.5-99.3 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 4.9-22.5 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 7.3-03.3 Violated in 10 structures by 0.35 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 8 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 20 100 30 68 3.1-8.0 8280/3115=31...(8) QD2 LEU 87 - QD1 LEU 387 far 10 100 10 - 2.6-00.8 HG LEU 65 - QD1 LEU 87 far 9 63 15 - 2.5-11.9 ?HB3 LEU 73 - QD1 LEU 387 far 2 100 3 - 4.2-18.1 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 7.3-24.5 QG2 VAL 119 - QD1 LEU 87 far 0 78 0 - 8.4-13.8 QG2 VAL 119 - QD1 LEU 387 far 0 78 0 - 10.0-06.2 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 3 out of 26 assignments used, quality = 0.83: QB LEU 84 + QD1 LEU 87 OK 64 100 65 99 1.8-6.3 2.5/3123=51, 322=37...(27) HB2 LEU 86 + QD1 LEU 87 OK 40 98 50 82 2.6-7.7 3.2/3049=56...(10) QE MET 83 + QD1 LEU 87 OK 21 87 30 81 1.8-7.4 1635/3115=35...(12) HB2 LEU 86 - QD1 LEU 387 far 10 98 10 - 2.7-22.7 ?HB3 LEU 73 - QD1 LEU 87 poor 10 28 35 - 3.1-8.0 QB ARG 48 - QD1 LEU 87 far 7 65 10 - 4.0-8.7 QB LEU 84 - QD1 LEU 387 far 5 100 5 - 2.9-09.5 HG2 ARG 70 - QD1 LEU 87 far 2 97 3 - 4.3-12.9 QE MET 83 - QD1 LEU 387 far 2 87 3 - 3.9-99.2 QB ARG 48 - QD1 LEU 387 far 2 65 3 - 4.5-10.8 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 5.4-9.5 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 6.1-14.6 HB2 ARG 108 - QD1 LEU 387 far 0 99 0 - 6.2-18.8 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 6.7-13.2 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 6.7-07.8 HB2 ARG 108 - QD1 LEU 87 far 0 99 0 - 7.3-14.3 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.3-11.5 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 7.6-13.2 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.6-15.6 HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 8.4-19.5 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 8.7-28.6 HG3 PRO 109 - QD1 LEU 387 far 0 99 0 - 8.8-21.3 HB2 LEU 45 - QD1 LEU 387 far 0 100 0 - 9.1-21.9 HG3 ARG 103 - QD1 LEU 387 far 0 96 0 - 9.5-29.6 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 10.0-15.6 Violated in 13 structures by 0.47 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 2 out of 15 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD1 LEU 87 OK 33 100 35 95 1.4-8.2 2.1/3049=79...(13) HG3 PRO 112 - QD1 LEU 87 poor 19 87 43 51 2.5-13.0 3776=16, ~8226=11...(10) HG LEU 84 - QD1 LEU 87 poor 18 92 20 - 2.6-8.2 QB ARG 48 - QD1 LEU 87 far 8 81 10 - 4.0-8.7 HG LEU 86 - QD1 LEU 387 far 7 100 8 - 2.4-21.9 HG LEU 87 - QD1 LEU 387 far 5 100 5 - 3.7-20.8 HG3 PRO 112 - QD1 LEU 387 far 4 87 5 - 3.7-21.1 HG LEU 84 - QD1 LEU 387 far 2 92 3 - 4.3-21.4 QB ARG 48 - QD1 LEU 387 far 2 81 3 - 4.5-10.8 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 5.5-13.2 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 6.6-11.1 HB3 GLU 41 - QD1 LEU 387 far 0 99 0 - 6.7-20.4 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 8.6-18.0 HB ILE 100 - QD1 LEU 87 far 0 97 0 - 9.6-16.8 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 6 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-3.2 3.2=100 HB VAL 88 + QD1 LEU 87 OK 44 97 63 73 2.5-7.0 4.0/3098=30, 4.4/1132=21...(10) HB2 LEU 87 - QD1 LEU 387 far 5 99 5 - 3.3-21.5 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 6.7-14.1 HG2 GLU 41 - QD1 LEU 387 far 0 89 0 - 7.2-17.9 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 7.6-25.4 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 11 assignments used, quality = 0.86: HA LEU 84 + QD1 LEU 87 OK 86 100 88 99 1.4-5.6 3124/2.1=49, 318=40...(15) HA LEU 62 - QD1 LEU 87 far 4 81 5 - 4.2-12.7 HA LEU 84 - QD1 LEU 387 far 2 100 3 - 3.9-21.8 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 5.4-12.1 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 6.7-11.9 HA3 GLY 94 - QD1 LEU 387 far 0 63 0 - 6.8-31.0 HA2 GLY 94 - QD1 LEU 387 far 0 100 0 - 7.3-29.9 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 7.4-23.5 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 7.5-12.7 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 7.5-11.5 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 8.4-23.4 Violated in 13 structures by 0.46 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 10 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.3-4.2 3123/2.1=86, 3128/2.1=60...(21) HA LEU 84 - QD2 LEU 387 far 10 100 10 - 4.1-20.3 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 6.0-14.7 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 6.9-13.2 HA LEU 93 - QD2 LEU 87 far 0 99 0 - 7.1-12.2 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 7.9-22.0 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 8.0-12.7 HA3 GLY 94 - QD2 LEU 387 far 0 63 0 - 8.2-29.6 HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 8.5-13.3 HA2 GLY 94 - QD2 LEU 387 far 0 100 0 - 8.5-28.5 Violated in 3 structures by 0.05 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + HG LEU 87 OK 94 99 95 100 1.5-6.6 3115/2.1=99, 3110/2.1=80...(32) HB3 ARG 44 - HG LEU 87 poor 15 81 48 38 3.0-12.3 8223/2.1=18, 3130/3.0=9...(8) ?HB3 LEU 73 - HG LEU 87 poor 12 39 70 44 4.0-11.0 1777/3132=17...(5) QD1 LEU 73 - HG LEU 387 far 7 99 8 - 3.6-17.5 QD2 LEU 62 - HG LEU 87 far 2 96 3 - 5.8-12.3 HB3 ARG 44 - HG LEU 387 far 2 81 3 - 5.7-46.4 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 9.7-22.7 Violated in 2 structures by 0.11 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 11 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 63 100 68 93 3.0-7.3 3109/2.1=31...(17) ?HB3 LEU 73 - HG LEU 87 poor 19 95 20 - 4.0-11.0 QD1 LEU 84 - HG LEU 387 far 5 100 5 - 2.9-18.9 QD1 LEU 87 - HG LEU 387 far 5 100 5 - 3.7-20.8 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 4.9-10.4 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 6.1-9.6 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 6.5-15.3 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 7.6-22.1 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 8.4-27.8 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 out of 6 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 39 100 58 69 4.0-11.0 1894/3132=32...(5) QD2 LEU 87 - HG LEU 387 far 7 100 8 - 3.6-19.4 HG LEU 65 - HG LEU 87 far 2 63 3 - 4.7-12.8 HG LEU 65 - HG LEU 387 far 0 63 0 - 8.2-47.5 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 12 assignments used, quality = 0.95: HA LEU 84 + HG LEU 87 OK 95 100 95 100 1.8-6.2 3123/2.1=93, 3124/2.1=82...(18) HA LEU 84 - HG LEU 387 far 5 100 5 - 4.5-44.8 HA LYS 80 - HG LEU 387 far 4 73 5 - 5.0-44.4 HA LEU 62 - HG LEU 87 far 0 92 0 - 6.7-15.9 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.3-12.6 HA3 GLY 94 - HG LEU 387 far 0 78 0 - 7.4-55.6 HA LEU 45 - HG LEU 87 far 0 100 0 - 7.7-16.4 HA2 GLY 94 - HG LEU 387 far 0 98 0 - 7.9-54.4 HA LEU 93 - HG LEU 87 far 0 93 0 - 8.0-14.1 HA3 GLY 94 - HG LEU 87 far 0 78 0 - 8.9-16.0 HA2 GLY 94 - HG LEU 87 far 0 98 0 - 9.6-15.4 HA LEU 45 - HG LEU 387 far 0 100 0 - 9.8-47.0 Violated in 5 structures by 0.22 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 13 assignments used, quality = 0.00: HG LEU 89 - HB2 LEU 87 far 2 97 3 - 4.9-10.1 ?HB3 LEU 73 - HB2 LEU 87 far 2 32 5 - 4.5-11.8 HG2 ARG 70 - HB2 LEU 87 far 0 73 0 - 7.5-18.1 QD LYS 80 - HB2 LEU 387 far 0 81 0 - 8.0-28.2 HG LEU 89 - HB2 LEU 387 far 0 97 0 - 8.1-53.1 HB2 ARG 78 - HB2 LEU 387 far 0 87 0 - 8.4-39.6 HB2 ARG 78 - HB2 LEU 87 far 0 87 0 - 8.9-16.7 HG3 PRO 109 - HB2 LEU 387 far 0 63 0 - 9.0-44.6 HB3 ARG 108 - HB2 LEU 87 far 0 97 0 - 9.1-18.9 HG3 PRO 109 - HB2 LEU 87 far 0 63 0 - 9.2-17.9 HB3 ARG 108 - HB2 LEU 387 far 0 97 0 - 9.4-41.2 QD LYS 80 - HB2 LEU 87 far 0 81 0 - 9.4-14.7 Violated in 20 structures by 2.22 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + HB2 LEU 87 OK 95 100 95 100 1.7-7.0 3115/3.2=96, 3110/3.2=77...(34) HB3 ARG 44 + HB2 LEU 87 OK 21 92 50 46 2.2-11.9 8223/3.2=18, 261/252=12...(6) QD1 LEU 73 - HB2 LEU 387 far 10 100 10 - 1.5-18.1 QD2 LEU 62 - HB2 LEU 87 far 10 99 10 - 5.9-13.4 ?HB3 LEU 73 - HB2 LEU 87 poor 9 39 60 38 4.5-11.8 8223/3.2=13...(5) ?HB3 LEU 73 - HB2 LEU 387 far 2 39 5 - 4.6-40.6 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 7.7-46.1 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 9.1-23.3 Violated in 1 structures by 0.08 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 2 out of 15 assignments used, quality = 0.96: HA LEU 84 + HB2 LEU 87 OK 95 97 98 100 2.1-5.2 3123/3.2=68, 3128/3.0=59...(18) HA ARG 66 + HB2 LEU 87 OK 23 65 48 74 4.0-14.6 8226/3.2=29...(12) HA LEU 84 - HB2 LEU 387 far 5 97 5 - 4.1-45.2 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 6.5-15.3 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 6.6-45.0 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.4-16.7 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 7.5-13.4 HA ARG 66 - HB2 LEU 387 far 0 65 0 - 7.6-43.2 HA3 GLY 94 - HB2 LEU 387 far 0 92 0 - 8.7-56.3 HA LEU 93 - HB2 LEU 87 far 0 81 0 - 8.8-13.2 HA3 GLY 94 - HB2 LEU 87 far 0 92 0 - 9.0-14.8 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 9.1-14.4 HA GLU 113 - HB2 LEU 87 far 0 71 0 - 9.1-21.1 HA2 GLY 94 - HB2 LEU 387 far 0 90 0 - 9.5-55.1 HA VAL 104 - HB2 LEU 87 far 0 73 0 - 10.0-15.9 Violated in 4 structures by 0.08 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG LEU 87 OK 95 100 95 100 1.5-6.2 3134/2.1=94, 3133/2.1=89...(27) QD2 LEU 73 - HG LEU 387 far 7 100 8 - 3.0-18.7 Violated in 2 structures by 0.21 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD1 LEU 87 OK 95 100 95 100 1.5-5.1 2.1/3115=88, 3134/2.1=78...(35) QD2 LEU 73 - QD1 LEU 387 far 7 100 8 - 2.8-99.7 Violated in 5 structures by 0.35 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD2 LEU 87 OK 95 100 95 100 1.5-5.8 2.1/3110=60, 3133/2.1=57...(34) QD2 LEU 73 - QD2 LEU 387 far 5 100 5 - 1.5-98.5 Violated in 1 structures by 0.17 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 19 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HB VAL 88 poor 8 71 50 22 2.1-7.9 3296/142=9, 1169/1165=6...(5) ?HB3 LEU 73 - HB VAL 388 far 2 100 3 - 4.8-45.5 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 5.0-18.5 HB3 LEU 96 - HB VAL 88 far 0 97 0 - 5.1-14.9 QG2 ILE 100 - HB VAL 88 far 0 97 0 - 5.4-12.3 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 5.6-24.9 QG1 VAL 77 - HB VAL 388 far 0 99 0 - 6.0-18.0 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 6.0-17.9 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 6.1-9.2 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 6.3-13.8 QD1 LEU 118 - HB VAL 388 far 0 78 0 - 6.4-27.2 QD2 LEU 118 - HB VAL 88 far 0 100 0 - 6.8-13.9 QD2 LEU 118 - HB VAL 388 far 0 100 0 - 7.2-28.1 QG1 VAL 77 - HB VAL 88 far 0 99 0 - 7.5-16.5 QG2 VAL 77 - HB VAL 388 far 0 73 0 - 8.3-18.0 QG2 VAL 77 - HB VAL 88 far 0 73 0 - 8.5-15.7 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 9.1-30.6 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 11 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 4.7-99.4 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 5.2-12.4 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 6.4-07.3 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 6.6-12.1 QG1 VAL 119 - QG1 VAL 77 far 0 75 0 - 8.3-20.6 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 9.2-04.4 QG1 VAL 119 - QG1 VAL 377 far 0 75 0 - 9.8-01.4 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 18 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QG2 VAL 388 far 5 100 5 - 2.4-19.4 QD1 LEU 93 - QG2 VAL 88 lone 5 71 35 20 1.9-7.7 3032/3151=18, 3135/2.1=2 QD2 LEU 86 - QG2 VAL 88 far 2 83 3 - 3.5-7.3 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 4.7-99.4 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 5.2-02.6 QG2 ILE 100 - QG2 VAL 88 far 0 97 0 - 5.4-11.3 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 5.9-12.2 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 5.9-11.9 QD1 LEU 118 - QG2 VAL 388 far 0 78 0 - 5.9-04.5 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 5.9-05.3 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 6.0-13.3 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 6.6-12.1 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 6.6-97.8 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 6.8-12.7 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 7.7-07.3 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 9.2-04.4 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 16 assignments used, quality = 0.39: QB LEU 84 + HA VAL 88 OK 39 81 53 93 3.9-9.6 2998/3.2=41, 3015/2.9=40...(11) HG LEU 89 - HA VAL 88 far 5 100 5 - 5.6-7.8 HB2 LEU 86 - HA VAL 388 far 3 57 5 - 5.8-50.4 HB2 LEU 62 - HA VAL 88 far 2 87 3 - 5.4-19.5 ?HB3 LEU 73 - HA VAL 388 far 2 30 5 - 5.6-44.5 QB LEU 84 - HA VAL 388 far 0 81 0 - 6.4-34.2 HB3 ARG 108 - HA VAL 88 far 0 71 0 - 7.3-18.3 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.5-9.2 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 8.0-17.3 HB2 ARG 108 - HA VAL 88 far 0 60 0 - 8.6-17.5 HG LEU 89 - HA VAL 388 far 0 100 0 - 8.8-57.0 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 8.9-50.6 HG2 ARG 70 - HA VAL 388 far 0 97 0 - 9.0-41.8 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 9.4-20.8 HG3 PRO 109 - HA VAL 388 far 0 93 0 - 9.8-48.6 Violated in 18 structures by 1.55 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 8 assignments used, quality = 0.71: HB3 PRO 112 + HA VAL 88 OK 53 63 85 100 3.8-17.0 ~3794=50, 3796/3.2=47...(25) QB ARG 66 + HA VAL 88 OK 38 85 45 100 4.5-16.5 8199/3.2=84, 2425/676=66...(24) HB3 PRO 112 - HA VAL 388 far 6 63 10 - 4.3-50.3 QB ARG 66 - HA VAL 388 far 4 85 5 - 5.6-30.8 QB ALA 61 - HA VAL 88 far 0 95 0 - 6.4-15.0 HG LEU 96 - HA VAL 88 far 0 99 0 - 6.7-14.4 QB ALA 61 - HA VAL 388 far 0 95 0 - 7.9-29.0 HB3 PRO 109 - HA VAL 88 far 0 99 0 - 9.1-19.6 Violated in 9 structures by 0.15 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.91: QD2 LEU 65 + HA VAL 88 OK 91 97 95 100 1.7-11.5 291/88=66, 2405/95=66...(11) QD2 LEU 65 - HA VAL 388 far 5 97 5 - 3.6-25.9 ?HB3 LEU 73 - HA VAL 388 far 4 82 5 - 5.6-44.5 HG2 ARG 44 - HA VAL 88 far 2 89 3 - 6.2-16.9 ?HB3 LEU 73 - HA VAL 88 far 2 82 3 - 6.4-15.5 Violated in 3 structures by 0.43 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + HA VAL 88 OK 89 97 93 100 3.4-13.3 2262/3.2=77...(13) QD1 LEU 73 + HA VAL 88 OK 74 90 85 96 4.6-10.3 1927/376=50, 3148/676=41...(11) HB3 ARG 44 - HA VAL 88 far 10 100 10 - 6.3-14.4 QD2 LEU 62 - HA VAL 388 far 5 97 5 - 5.4-26.4 QD1 LEU 73 - HA VAL 388 far 5 90 5 - 4.5-21.3 ?HB3 LEU 73 - HA VAL 388 far 2 42 5 - 5.6-44.5 ?HB3 LEU 73 - HA VAL 88 far 2 42 5 - 6.4-15.5 HB3 ARG 44 - HA VAL 388 far 0 100 0 - 9.3-50.0 Violated in 3 structures by 0.26 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 6 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 57 100 85 67 2.4-4.8 3107/1121=26...(11) QB GLN 107 - QG2 VAL 88 far 4 76 5 - 3.9-13.9 HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 7.6-22.9 QB GLN 107 - QG2 VAL 388 far 0 76 0 - 8.9-09.4 QG GLU 99 - QG2 VAL 88 far 0 90 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 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 far 17 100 18 - 3.7-6.6 HB2 LEU 87 - QG1 VAL 377 far 0 100 0 - 5.3-18.5 HB VAL 88 - QG1 VAL 377 far 0 99 0 - 6.0-18.0 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 6.0-26.8 HB VAL 88 - QG1 VAL 77 far 0 99 0 - 7.5-16.5 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.2-20.0 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 8.6-14.1 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 9.2-23.1 QG GLU 99 - QG1 VAL 88 far 0 99 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 15 assignments used, quality = 0.59: QG ARG 66 + QG2 VAL 88 OK 59 99 60 100 1.9-16.1 2.1/2425=61, 2411=58...(17) QG ARG 66 - QG2 VAL 388 far 5 99 5 - 4.2-08.4 ?HB3 LEU 73 - QG2 VAL 88 far 5 48 10 - 4.6-13.8 QG ARG 74 - QG2 VAL 388 far 5 95 5 - 3.4-06.0 ?HB3 LEU 73 - QG2 VAL 388 far 2 48 5 - 2.4-19.4 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.2-9.6 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 6.3-09.2 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.4-13.9 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 6.4-99.3 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 6.6-13.6 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.0-10.2 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 7.2-13.7 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 7.7-12.8 HG12 ILE 100 - QG2 VAL 88 far 0 78 0 - 8.8-16.2 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 8.9-22.9 Violated in 17 structures by 1.99 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 3 out of 13 assignments used, quality = 0.88: QB ARG 66 + QG2 VAL 88 OK 68 95 73 100 1.9-15.2 3147/2.1=62, 2425=57...(20) HG3 PRO 112 + QG2 VAL 88 OK 53 68 80 97 1.7-17.5 1.8/3149=59, 3777/2.1=36...(14) HG LEU 84 + QG2 VAL 88 OK 23 60 73 52 2.0-9.4 ~2998=18, ~3138=15...(6) HG3 PRO 112 - QG2 VAL 388 far 7 68 10 - 1.8-22.9 QB ARG 66 - QG2 VAL 388 far 5 95 5 - 3.3-08.3 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.8-7.7 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.9-12.3 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 6.3-14.5 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 6.4-23.2 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 7.9-24.8 HG2 ARG 103 - QG2 VAL 388 far 0 92 0 - 9.0-30.6 HG2 GLN 91 - QG2 VAL 388 far 0 97 0 - 9.5-25.4 HG2 ARG 103 - QG2 VAL 88 far 0 92 0 - 9.5-16.4 Violated in 7 structures by 0.12 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 31 assignments used, quality = 0.86: HB2 LEU 65 + QG1 VAL 88 OK 67 78 95 90 1.7-14.2 1.8/2364=46, 3.2/8282=41...(10) QB GLU 76 + QG1 VAL 77 OK 58 77 78 96 3.6-5.1 2.5/2779=59, 2.5/8200=32...(11) HB VAL 104 - QG1 VAL 88 far 7 100 8 - 4.4-11.0 HG LEU 93 - QG1 VAL 88 poor 7 63 35 30 3.4-9.0 3265/8193=14, 2718/766=9...(6) HB2 LEU 65 - QG1 VAL 388 far 4 78 5 - 2.8-24.2 QB ARG 70 - QG1 VAL 388 far 2 97 3 - 3.7-05.8 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 4.8-7.7 HB3 GLU 81 - QG1 VAL 77 far 0 59 0 - 5.1-13.8 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 5.2-15.8 HB2 PRO 109 - QG1 VAL 77 far 0 77 0 - 5.6-28.7 HB2 PRO 109 - QG1 VAL 377 far 0 77 0 - 6.2-26.7 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 6.3-12.2 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 6.4-16.7 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 6.9-12.6 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 7.0-28.0 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 7.1-08.7 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 7.3-17.9 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 7.4-14.6 HB2 ARG 103 - QG1 VAL 88 far 0 65 0 - 7.7-12.7 QB GLU 76 - QG1 VAL 88 far 0 78 0 - 8.0-15.9 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 8.1-18.8 HG LEU 93 - QG1 VAL 377 far 0 62 0 - 8.5-18.1 QB GLU 76 - QG1 VAL 388 far 0 78 0 - 8.5-06.5 HB VAL 104 - QG1 VAL 77 far 0 100 0 - 8.6-23.5 HB2 GLU 53 - QG1 VAL 88 far 0 100 0 - 8.8-17.5 HB VAL 104 - QG1 VAL 377 far 0 100 0 - 8.8-21.5 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 9.1-28.3 HG LEU 93 - QG1 VAL 77 far 0 62 0 - 9.1-21.8 HB2 PRO 109 - QG1 VAL 388 far 0 78 0 - 9.2-22.5 HB VAL 104 - QG1 VAL 388 far 0 100 0 - 9.7-27.1 HB2 LEU 65 - QG1 VAL 77 far 0 77 0 - 9.9-19.1 Violated in 7 structures by 0.23 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 17 assignments used, quality = 0.95: QB ARG 66 + QG1 VAL 88 OK 95 100 95 100 2.2-15.4 2426=57, 2425/2.1=50...(27) HG2 GLN 91 - QG1 VAL 88 far 11 87 13 - 3.4-6.5 QB ARG 66 - QG1 VAL 388 far 5 100 5 - 2.8-08.2 HB2 LYS 80 - QG1 VAL 77 far 2 88 3 - 3.1-11.5 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 5.3-13.0 HB3 PRO 109 - QG1 VAL 77 far 0 57 0 - 6.1-28.4 HB3 PRO 109 - QG1 VAL 377 far 0 57 0 - 6.7-26.6 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 6.8-18.5 QB ARG 66 - QG1 VAL 77 far 0 99 0 - 6.9-12.9 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 7.5-14.7 HB3 PRO 109 - QG1 VAL 388 far 0 57 0 - 8.0-22.2 HG2 ARG 103 - QG1 VAL 88 far 0 76 0 - 8.3-14.4 HB2 LYS 80 - QG1 VAL 377 far 0 88 0 - 8.7-19.3 HG LEU 96 - QG1 VAL 388 far 0 87 0 - 9.4-31.6 HG2 ARG 103 - QG1 VAL 388 far 0 76 0 - 9.6-30.4 HG2 GLN 91 - QG1 VAL 388 far 0 87 0 - 9.8-25.5 HB2 LYS 80 - QG1 VAL 388 far 0 89 0 - 10.0-25.2 Violated in 16 structures by 1.16 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + QG2 VAL 88 OK 81 100 83 98 2.5-12.8 2262/2.1=70, ~2288=28...(18) QD1 LEU 73 + QG2 VAL 88 OK 79 99 93 86 2.2-9.2 1927/1107=26...(15) ?HB3 LEU 73 - QG2 VAL 88 poor 11 41 28 - 4.6-13.8 QD1 LEU 73 - QG2 VAL 388 far 5 99 5 - 2.8-00.2 ?HB3 LEU 73 - QG2 VAL 388 far 2 41 5 - 2.4-19.4 QD2 LEU 62 - QG2 VAL 388 far 0 100 0 - 5.4-04.6 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 6.1-12.0 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 7.7-24.1 Violated in 3 structures by 0.27 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.87: HG2 PRO 112 + QG2 VAL 88 OK 87 100 88 99 1.9-16.3 1.8/3778=52, 3789/2.1=50...(17) HG2 PRO 112 - QG2 VAL 388 far 10 100 10 - 1.8-22.8 Violated in 5 structures by 1.14 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 3 out of 6 assignments used, quality = 0.91: HB2 PHE 92 + QG2 VAL 88 OK 75 100 85 88 3.4-6.2 1158/1160=41, 473/4.2=34...(7) HD2 ARG 66 + QG2 VAL 88 OK 45 96 48 100 2.9-16.2 2.5/3144=76, 3.3/2425=59...(16) HA CYS 69 + QG2 VAL 88 OK 36 92 40 97 3.4-13.7 3.0/8235=66, 3.0/2561=40...(10) HA CYS 69 - QG2 VAL 388 far 5 92 5 - 4.0-19.5 HD2 ARG 66 - QG2 VAL 388 far 2 96 3 - 2.9-20.4 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 8.7-13.5 Violated in 2 structures by 0.13 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 13 assignments used, quality = 0.62: HA GLU 85 + QG2 VAL 88 OK 62 100 90 69 1.8-6.5 3045/1121=46...(3) HA GLU 85 - QG2 VAL 388 far 3 100 3 - 4.4-27.2 HA ALA 63 - QG2 VAL 88 far 0 63 0 - 5.2-20.0 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.2-16.9 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 6.7-18.7 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 6.9-20.7 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 7.3-22.2 HA LEU 96 - QG2 VAL 88 far 0 99 0 - 8.0-13.5 HA ALA 63 - QG2 VAL 388 far 0 63 0 - 8.1-21.6 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 8.4-16.2 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 8.8-17.3 HA ALA 43 - QG2 VAL 388 far 0 68 0 - 9.2-19.5 HD2 PRO 58 - QG2 VAL 88 far 0 87 0 - 9.7-19.8 Violated in 15 structures by 0.71 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 ARG 70 - HB VAL 88 far 5 96 5 - 3.9-17.5 H ARG 70 - HB VAL 388 far 2 96 3 - 5.6-45.9 H GLY 128 - HB2 PRO 126 lone 0 89 40 1 2.6-7.6 H ALA 115 - HB VAL 88 far 0 100 0 - 6.0-21.3 H ALA 115 - HB VAL 388 far 0 100 0 - 6.5-50.1 H VAL 104 - HB VAL 88 far 0 90 0 - 6.9-13.6 H GLY 121 - HB2 PRO 126 far 0 80 0 - 7.7-16.5 H VAL 104 - HB2 PRO 126 far 0 80 0 - 9.9-20.6 Violated in 18 structures by 0.96 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.91: HZ PHE 47 + HA VAL 88 OK 91 96 95 100 1.7-11.0 88=91, 2.2/95=67...(13) HZ PHE 47 - HA VAL 388 far 5 96 5 - 1.8-50.3 H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-8.2 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 7.7-15.7 HD1 TRP 72 - HA VAL 388 far 0 92 0 - 7.9-43.0 H LEU 86 - HA VAL 388 far 0 100 0 - 8.8-51.2 Violated in 2 structures by 0.37 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 10 assignments used, quality = 0.95: QE PHE 47 + HA VAL 88 OK 95 100 95 100 1.5-10.3 95=96, 2.2/88=85...(18) HH2 TRP 72 - HA VAL 88 far 6 63 10 - 4.2-13.5 QE PHE 47 - HA VAL 388 far 5 100 5 - 2.3-33.4 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.2-12.3 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 6.2-48.7 H GLU 67 - HA VAL 88 far 0 87 0 - 6.3-20.0 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 6.8-47.9 H GLU 67 - HA VAL 388 far 0 87 0 - 7.7-45.4 H TRP 72 - HA VAL 88 far 0 73 0 - 8.1-17.9 H TRP 72 - HA VAL 388 far 0 73 0 - 8.1-42.2 Violated in 1 structures by 0.31 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 100 2.7-3.8 1160/3.2=78, 1159/3.2=73...(8) H ALA 115 - HA VAL 88 far 0 76 0 - 8.6-19.7 H GLN 91 - HA VAL 388 far 0 99 0 - 8.9-54.2 H ALA 115 - HA VAL 388 far 0 76 0 - 9.4-49.0 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 7 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 12 99 13 - 6.1-18.7 H LEU 68 - HA VAL 388 far 0 99 0 - 7.0-45.3 H ALA 116 - HA VAL 388 far 0 93 0 - 8.6-51.0 H ALA 116 - HA VAL 88 far 0 93 0 - 9.0-19.2 H GLN 101 - HA VAL 88 far 0 76 0 - 9.1-14.7 H LEU 89 - HA VAL 388 far 0 96 0 - 9.9-53.5 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 1.7-4.4 413/3155=63, 2769/3.2=57...(8) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 1.6-3.9 4.4=100 H LEU 68 - HB VAL 88 far 5 90 5 - 5.2-18.8 H ALA 116 - HB VAL 388 far 0 76 0 - 5.9-52.1 H ALA 116 - HB VAL 88 far 0 76 0 - 6.6-20.4 H LEU 68 - HB VAL 388 far 0 90 0 - 8.4-46.2 H SER 79 - HB VAL 88 far 0 96 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.3-3.6 4.0=93, 3161/2.1=82...(11) 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 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.3-2.2 1121=92, 2768/2.1=55...(17) H VAL 88 - QG2 VAL 388 far 0 92 0 - 9.2-25.0 Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.82: H ARG 66 + QG2 VAL 88 OK 82 97 85 100 2.1-16.4 944=97, 945/2.1=74...(20) H ARG 66 - QG2 VAL 388 far 5 97 5 - 4.4-22.8 Violated in 15 structures by 1.26 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.6-3.7 4.2=100 H LEU 68 - QG2 VAL 88 poor 16 73 28 80 4.2-16.8 4.4/8235=50...(10) H LEU 68 - QG2 VAL 388 far 4 73 5 - 5.3-20.1 H SER 79 - QG2 VAL 88 far 0 100 0 - 8.0-13.1 H SER 79 - QG2 VAL 388 far 0 100 0 - 8.8-20.7 H LEU 89 - QG2 VAL 388 far 0 60 0 - 8.9-26.9 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 10 assignments used, quality = 0.95: QE PHE 47 + QG2 VAL 88 OK 93 98 95 100 2.1-9.5 316=96, 2.2/8237=79...(24) H GLU 67 + QG2 VAL 88 OK 29 97 30 99 3.7-18.1 3.5/2429=62, 952/2425=56...(16) HH2 TRP 72 - QG2 VAL 88 far 8 83 10 - 4.9-10.7 QE PHE 47 - QG2 VAL 388 far 5 98 5 - 3.3-10.3 HZ2 TRP 72 - QG2 VAL 88 far 5 95 5 - 5.4-10.6 H GLU 67 - QG2 VAL 388 far 0 97 0 - 5.6-20.2 HH2 TRP 72 - QG2 VAL 388 far 0 83 0 - 5.7-22.9 HZ2 TRP 72 - QG2 VAL 388 far 0 95 0 - 5.7-22.3 H ARG 103 - QG2 VAL 88 far 0 81 0 - 7.3-14.7 H ILE 100 - QG2 VAL 88 far 0 90 0 - 9.0-16.0 Violated in 10 structures by 0.40 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.37: QD PHE 47 + QG2 VAL 88 OK 37 87 43 100 3.9-10.7 2.2/316=75, 2761/2.1=59...(11) QD PHE 47 - QG2 VAL 388 far 4 87 5 - 4.3-09.4 Violated in 19 structures by 1.55 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 2 out of 11 assignments used, quality = 0.84: H LEU 89 + QG1 VAL 88 OK 80 81 100 99 1.8-4.3 4.2=82, 3159/2.1=59...(12) H SER 79 + QG1 VAL 77 OK 20 95 28 78 3.6-7.1 4.6/2764=38, 2766/2.1=36...(7) H LEU 68 - QG1 VAL 88 far 9 90 10 - 3.7-17.0 H LEU 68 - QG1 VAL 388 far 0 90 0 - 5.5-20.3 H ALA 116 - QG1 VAL 88 far 0 76 0 - 5.6-18.2 H ALA 116 - QG1 VAL 388 far 0 76 0 - 6.1-25.1 H LEU 89 - QG1 VAL 377 far 0 80 0 - 6.7-16.4 H ALA 116 - QG1 VAL 77 far 0 75 0 - 7.5-25.7 H LEU 89 - QG1 VAL 77 far 0 80 0 - 8.4-16.2 H LEU 89 - QG1 VAL 388 far 0 81 0 - 9.7-27.2 H SER 79 - QG1 VAL 88 far 0 96 0 - 9.8-15.2 Violated in 11 structures by 0.12 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.5-3.8 3161/2.1=76, 4.1=75...(17) H VAL 88 - QG1 VAL 377 far 0 75 0 - 5.6-18.2 H VAL 88 - QG1 VAL 77 far 0 75 0 - 9.1-15.0 Violated in 4 structures by 0.01 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 12 assignments used, quality = 0.81: HB2 PHE 92 + HA LEU 89 OK 81 100 88 92 1.9-5.6 3185/856=54, 2.7/3192=42...(7) HD2 ARG 66 - HA GLN 382 far 3 67 5 - 3.1-45.0 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 5.5-9.7 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 6.4-19.7 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 7.3-49.5 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 7.8-18.3 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 8.3-47.4 HB2 PHE 92 - HA LEU 389 far 0 100 0 - 9.3-57.5 HB2 PHE 92 - HA GLN 382 far 0 82 0 - 9.3-52.7 HA CYS 69 - HA LEU 89 far 0 97 0 - 9.5-15.7 HE2 LYS 80 - HA LEU 89 far 0 71 0 - 9.7-19.3 HA CYS 69 - HA GLN 82 far 0 77 0 - 9.7-14.5 Violated in 10 structures by 0.58 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 19 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.2 3.2=100 QD1 LEU 84 +?HB3 LEU 73 OK 21 51 90 47 1.5-11.2 3067/1781=45, 2573/2582=3 QD1 LEU 87 - HB3 LEU 89 poor 20 100 20 - 3.8-7.4 QD1 LEU 87 -?HB3 LEU 73 poor 11 51 53 43 3.1-8.0 3133/1781=42 QD1 LEU 84 -?HB3 LEU 373 far 5 51 10 - 3.8-18.3 QD1 LEU 84 - HB3 LEU 89 far 5 100 5 - 5.0-9.5 QD2 LEU 89 - HB3 LEU 389 far 2 100 3 - 4.0-33.8 QD1 LEU 87 -?HB3 LEU 373 far 1 51 3 - 4.2-18.1 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 5.7-28.5 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.7-11.0 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 6.9-26.9 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 8.2-24.4 QD2 LEU 45 - HB3 LEU 89 far 0 96 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 2 out of 32 assignments used, quality = 0.98: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QB LEU 84 + HB3 LEU 89 OK 45 96 50 95 2.6-8.1 2999=85, 8247/3.2=35...(8) HG3 PRO 109 - HB3 LEU 89 far 10 100 10 - 4.3-16.2 HB2 LEU 86 - HB3 LEU 89 far 8 81 10 - 5.0-7.5 QB LEU 84 -?HB3 LEU 73 far 8 45 18 - 2.7-11.9 HG2 ARG 70 -?HB3 LEU 73 far 5 51 10 - 4.9-8.2 HB2 LEU 86 -?HB3 LEU 73 far 4 35 13 - 4.1-11.6 QD LYS 80 -?HB3 LEU 73 far 4 51 8 - 5.0-12.3 QB LEU 84 -?HB3 LEU 373 far 3 45 8 - 4.6-26.9 HG3 ARG 103 - HB3 LEU 389 far 3 100 3 - 5.2-60.8 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 5.7-18.4 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 5.9-59.7 HG2 ARG 78 - HB3 LEU 389 far 0 71 0 - 6.5-43.7 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 6.5-36.0 HB2 LEU 86 - HB3 LEU 389 far 0 81 0 - 6.6-52.3 HG3 PRO 109 - HB3 LEU 389 far 0 100 0 - 6.8-50.8 HG3 ARG 103 - HB3 LEU 89 far 0 100 0 - 7.5-16.1 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 7.7-18.6 QD LYS 80 - HB3 LEU 89 far 0 100 0 - 7.9-16.1 HG2 ARG 78 - HB3 LEU 89 far 0 71 0 - 8.1-20.8 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 24 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 50 96 75 70 2.2-7.0 ~3029=32, 3182/3184=20...(6) HB2 LEU 89 - HB3 LEU 389 far 2 100 3 - 5.2-57.4 HG3 GLU 85 - HB3 LEU 389 far 2 96 3 - 3.7-57.9 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 5.4-14.8 HB VAL 119 - HB3 LEU 389 far 0 100 0 - 6.3-60.0 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.7-21.8 HG3 GLU 76 - HB3 LEU 389 far 0 95 0 - 8.1-44.0 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 8.9-47.9 QB GLN 107 - HB3 LEU 389 far 0 63 0 - 9.3-34.1 HG2 PRO 58 - HB3 LEU 89 far 0 97 0 - 9.8-20.2 HB VAL 119 - HB3 LEU 89 far 0 100 0 - 9.8-14.6 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 10 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 12 100 13 - 4.3-8.9 HB3 LEU 89 - HB2 LEU 389 far 2 100 3 - 5.2-57.4 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 7.0-17.1 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.7-14.0 HB3 LEU 86 - HB2 LEU 389 far 0 100 0 - 7.8-53.0 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 8.4-52.2 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 9.1-52.6 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 10 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 2 100 3 - 5.3-9.9 HB3 LEU 62 - HG LEU 89 far 2 76 3 - 4.7-19.5 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 5.9-59.7 HB3 LEU 86 - HG LEU 389 far 0 100 0 - 6.6-55.1 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.7-16.1 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 8.3-54.3 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 9.3-54.8 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 11 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 4.9-12.8 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 5.3-10.8 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 5.4-9.5 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 5.8-35.6 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 6.4-30.1 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 7.4-26.1 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 8.7-28.6 QD2 LEU 45 - HG LEU 89 far 0 96 0 - 8.9-18.1 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 14 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 49 85 68 86 1.9-8.2 ~3029=53, 3182/2.1=28...(6) QB GLN 107 - HG LEU 89 far 8 81 10 - 3.7-16.4 HB2 LEU 89 - HG LEU 389 far 5 96 5 - 5.4-59.5 HB VAL 119 - HG LEU 389 far 2 99 3 - 4.8-62.0 HG3 GLU 85 - HG LEU 389 far 2 85 3 - 4.6-59.9 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.1-24.2 HG3 GLU 76 - HG LEU 389 far 0 99 0 - 6.6-45.8 HB VAL 119 - HG LEU 89 far 0 99 0 - 7.3-16.3 HG2 PRO 58 - HG LEU 89 far 0 89 0 - 7.6-21.5 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 7.7-49.9 QB GLN 107 - HG LEU 389 far 0 81 0 - 8.2-35.8 HG3 GLU 76 - HG LEU 89 far 0 99 0 - 9.8-23.4 HG2 PRO 97 - HG LEU 89 far 0 99 0 - 10.0-16.4 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 15 assignments used, quality = 0.37: QD2 LEU 62 + HA LEU 89 OK 37 100 43 87 1.9-12.8 147/3192=48...(7) QD1 LEU 73 - HA GLN 82 far 8 77 10 - 5.6-8.8 QD2 LEU 62 - HA LEU 389 far 5 100 5 - 3.8-29.5 ?HB3 LEU 73 - HA GLN 82 far 1 28 5 - 5.2-12.1 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 6.2-20.4 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 6.3-11.8 HB3 ARG 44 - HA GLN 82 far 0 82 0 - 6.8-19.3 QD1 LEU 73 - HA LEU 389 far 0 97 0 - 6.8-24.6 QD2 LEU 62 - HA GLN 382 far 0 81 0 - 7.0-25.7 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 7.6-16.4 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 8.3-15.3 HB3 ARG 44 - HA GLN 382 far 0 82 0 - 8.9-48.6 HB3 ARG 44 - HA LEU 389 far 0 100 0 - 9.4-53.5 Violated in 16 structures by 2.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 15 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-3.0 3.2=100 HB3 LEU 89 - QD1 LEU 389 far 5 100 5 - 3.2-32.6 HB3 LEU 62 - QD1 LEU 89 far 4 76 5 - 4.0-16.8 HB3 LEU 86 - QD1 LEU 89 far 2 100 3 - 4.6-8.1 HB3 LEU 86 - QD1 LEU 389 far 0 100 0 - 5.5-28.6 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 5.6-14.2 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 5.7-28.2 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 5.7-15.2 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 6.2-28.6 HB3 LEU 86 - QD1 LEU 345 far 0 61 0 - 8.1-22.2 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 9.4-14.9 HB3 LEU 89 - QD1 LEU 45 far 0 60 0 - 9.6-16.7 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 30 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 1.9-3.2 3.1=93, 3.0/749=37...(15) QB LEU 84 - QD1 LEU 89 poor 17 85 20 - 1.6-7.4 HB3 ARG 108 - QD1 LEU 89 far 10 65 15 - 3.7-17.9 HG LEU 89 - QD1 LEU 389 far 5 100 5 - 4.1-34.2 HB2 ARG 108 - QD1 LEU 89 far 5 65 8 - 4.4-17.3 HG3 PRO 109 - QD1 LEU 389 far 5 96 5 - 3.5-26.9 HB2 LEU 86 - QD1 LEU 89 far 3 63 5 - 4.0-7.9 QD LYS 80 - QD1 LEU 345 far 3 60 5 - 2.6-06.1 HG3 PRO 109 - QD1 LEU 89 lone 0 96 35 1 1.8-15.8 HB2 LEU 86 - QD1 LEU 389 far 0 63 0 - 4.8-28.1 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 5.0-17.7 HG3 ARG 103 - QD1 LEU 389 far 0 99 0 - 5.6-35.2 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 6.5-14.4 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 6.5-13.9 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 7.0-15.4 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 7.1-28.8 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 7.2-12.9 HG2 ARG 70 - QD1 LEU 389 far 0 99 0 - 7.2-20.9 HB2 LEU 86 - QD1 LEU 345 far 0 31 0 - 7.8-21.5 HB3 ARG 108 - QD1 LEU 389 far 0 65 0 - 7.8-24.0 HB2 ARG 108 - QD1 LEU 389 far 0 65 0 - 7.9-23.6 HB2 ARG 108 - QD1 LEU 45 far 0 33 0 - 8.8-24.4 HB3 ARG 108 - QD1 LEU 45 far 0 33 0 - 8.8-24.2 QD LYS 80 - QD1 LEU 45 far 0 60 0 - 9.3-19.9 HG2 ARG 70 - QD1 LEU 89 far 0 99 0 - 9.5-19.0 HG LEU 89 - QD1 LEU 45 far 0 60 0 - 9.5-17.8 HB3 ARG 108 - QD1 LEU 345 far 0 33 0 - 10.0-16.7 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 21 assignments used, quality = 0.97: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.1-3.2 3.2=100 HG3 GLU 85 + QD1 LEU 89 OK 42 85 80 62 1.8-6.2 ~3029=32, 3182/2.1=20...(5) HB2 LEU 89 - QD1 LEU 389 far 5 96 5 - 3.0-32.3 QB GLN 107 - QD1 LEU 89 far 4 81 5 - 3.9-14.0 HG3 GLU 114 - QD1 LEU 89 far 2 99 3 - 4.0-20.3 HG3 GLU 85 - QD1 LEU 389 far 2 85 3 - 3.9-32.8 HG2 PRO 40 - QD1 LEU 45 far 1 56 3 - 3.9-10.1 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 5.6-8.7 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 5.7-24.5 HB VAL 119 - QD1 LEU 389 far 0 99 0 - 5.9-34.6 HG3 GLU 76 - QD1 LEU 389 far 0 99 0 - 6.6-21.2 HG3 GLU 76 - QD1 LEU 345 far 0 59 0 - 6.8-15.8 HG3 GLU 76 - QD1 LEU 89 far 0 99 0 - 7.1-19.0 QB GLN 107 - QD1 LEU 389 far 0 81 0 - 7.2-12.8 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 7.9-13.8 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 8.1-18.7 HB2 LEU 89 - QD1 LEU 45 far 0 54 0 - 8.3-16.6 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 8.4-14.0 HB2 GLN 64 - QD1 LEU 89 far 0 100 0 - 8.9-16.6 HG2 PRO 97 - QD1 LEU 89 far 0 99 0 - 9.3-14.3 HG3 GLU 85 - QD1 LEU 45 far 0 45 0 - 9.9-19.4 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 9 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 23 81 33 88 2.1-6.7 2.1/3270=48, 3266=41...(11) QD1 LEU 89 - HG LEU 389 far 5 100 5 - 4.1-34.2 HG LEU 73 - HG LEU 89 far 0 65 0 - 6.1-15.2 QD2 LEU 93 - HG LEU 389 far 0 81 0 - 6.3-33.5 HG LEU 73 - HG LEU 389 far 0 65 0 - 6.9-51.6 QD1 LEU 45 - HG LEU 89 far 0 100 0 - 9.5-17.8 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 25 assignments used, quality = 0.98: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.0-3.2 3.2=100 HG3 GLU 85 + QD2 LEU 89 OK 45 85 70 76 2.0-8.5 1.8/3029=52, 3180/2.1=23...(5) HB VAL 119 - QD2 LEU 389 far 5 99 5 - 3.6-35.9 HG3 GLU 114 - QD2 LEU 89 far 5 99 5 - 4.7-20.0 QB GLN 107 - QD2 LEU 89 far 4 81 5 - 3.1-13.8 HG3 GLU 76 - QD2 LEU 389 far 2 99 3 - 4.9-22.5 HB2 LEU 89 - QD2 LEU 389 far 2 96 3 - 3.6-33.8 HG2 PRO 40 - QD2 LEU 45 far 2 94 3 - 4.9-11.6 HG3 GLU 85 - QD2 LEU 389 far 2 85 3 - 3.7-34.1 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 5.8-17.2 HG3 GLU 76 - QD2 LEU 345 far 0 97 0 - 5.8-15.9 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 6.0-12.8 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 6.0-25.8 QB GLN 107 - QD2 LEU 389 far 0 81 0 - 7.1-14.1 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 7.2-11.0 HG2 PRO 97 - QD2 LEU 89 far 0 99 0 - 7.7-12.5 HB2 LEU 89 - QD2 LEU 45 far 0 92 0 - 8.0-16.6 QB GLN 107 - QD2 LEU 45 far 0 77 0 - 8.5-24.1 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 8.8-16.0 HG2 PRO 97 - QD2 LEU 389 far 0 99 0 - 9.4-39.4 HG3 GLU 76 - QD2 LEU 89 far 0 99 0 - 9.4-19.6 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 9.4-35.4 HG3 GLU 85 - QD2 LEU 45 far 0 81 0 - 9.5-18.7 QG GLU 125 - QD2 LEU 389 far 0 68 0 - 9.6-21.2 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 9.6-14.5 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 33 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 1.9-3.2 3.1=77, 1.8/1942=54...(13) QD LYS 80 - QD2 LEU 345 far 7 98 8 - 2.2-07.6 HG3 ARG 103 - QD2 LEU 389 far 5 99 5 - 4.2-36.6 QB LEU 84 - QD2 LEU 89 far 4 85 5 - 4.0-8.7 HG3 PRO 109 - QD2 LEU 389 far 2 96 3 - 3.7-28.3 HG3 PRO 109 - QD2 LEU 89 lone 1 96 30 4 2.1-15.5 1682/1942=3 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 4.5-17.1 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 4.6-13.4 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.5-18.2 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 5.8-35.6 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.8-17.5 HB2 LEU 86 - QD2 LEU 389 far 0 63 0 - 5.9-29.5 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 6.2-30.1 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.3-9.2 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 6.3-15.7 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 6.7-15.7 HB3 ARG 108 - QD2 LEU 45 far 0 62 0 - 7.1-24.9 HB2 ARG 108 - QD2 LEU 45 far 0 62 0 - 7.2-25.3 QD LYS 80 - QD2 LEU 89 far 0 100 0 - 7.6-15.9 HB2 ARG 108 - QD2 LEU 389 far 0 65 0 - 8.6-25.1 HG2 ARG 70 - QD2 LEU 389 far 0 99 0 - 8.7-22.2 HG3 ARG 123 - QD2 LEU 389 far 0 90 0 - 8.8-41.1 HG LEU 89 - QD2 LEU 45 far 0 98 0 - 8.9-18.1 HB3 ARG 108 - QD2 LEU 389 far 0 65 0 - 8.9-25.5 HB2 LEU 86 - QD2 LEU 345 far 0 59 0 - 9.0-23.2 HB2 LEU 45 - QD2 LEU 345 far 0 81 0 - 9.3-23.2 HG3 ARG 123 - QD2 LEU 89 far 0 90 0 - 9.7-16.3 HB3 ARG 108 - QD2 LEU 345 far 0 62 0 - 9.7-18.4 QB LEU 84 - QD2 LEU 345 far 0 81 0 - 9.8-09.7 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 15 assignments used, quality = 0.96: HB3 LEU 89 + QD2 LEU 89 OK 96 100 100 96 2.2-3.2 3.2=82, 3.0/856=48...(7) HB3 LEU 62 - QD2 LEU 89 far 4 76 5 - 4.2-16.3 HB3 LEU 89 - QD2 LEU 389 far 2 100 3 - 4.0-33.8 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 5.0-29.5 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 5.5-16.2 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.5-13.9 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 6.2-29.8 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 6.4-9.4 HB3 LEU 86 - QD2 LEU 389 far 0 100 0 - 6.5-30.1 HB3 LEU 89 - QD2 LEU 45 far 0 98 0 - 9.3-16.2 HB3 LEU 86 - QD2 LEU 345 far 0 98 0 - 9.3-23.8 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 9.4-14.0 Violated in 8 structures by 0.06 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 11 assignments used, quality = 0.61: HB2 PHE 92 + QD2 LEU 89 OK 61 100 63 97 2.9-7.0 2.7/3200=66, 3168/856=65...(8) HE2 LYS 80 - QD2 LEU 345 far 8 83 10 - 3.3-21.9 HB2 CYS 49 - QD2 LEU 45 lone 0 83 30 0 3.1-7.6 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 6.0-26.3 HB2 PHE 92 - QD2 LEU 389 far 0 100 0 - 6.3-32.9 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 6.8-17.1 HE2 LYS 80 - QD2 LEU 89 far 0 87 0 - 7.2-16.9 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.4-11.1 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 8.8-14.5 HB2 CYS 49 - QD2 LEU 389 far 0 87 0 - 9.4-30.3 HA CYS 69 - QD2 LEU 389 far 0 89 0 - 9.9-24.8 Violated in 13 structures by 1.23 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 2 out of 9 assignments used, quality = 0.92: H GLU 90 + HG LEU 89 OK 85 85 100 100 3.3-5.4 1145=83, 1144/3.0=78...(7) H GLY 94 + HG LEU 89 OK 44 98 55 82 4.7-10.5 3298/3270=41...(7) H ALA 117 - HG LEU 389 far 5 99 5 - 5.8-56.1 H GLY 94 - HG LEU 389 far 5 98 5 - 4.7-62.0 H GLU 90 - HG LEU 389 far 4 85 5 - 5.6-58.9 H VAL 77 - HG LEU 389 far 2 92 3 - 5.9-47.0 H ALA 117 - HG LEU 89 far 0 99 0 - 7.1-19.6 H ALA 61 - HG LEU 89 far 0 76 0 - 8.8-20.2 H VAL 77 - HG LEU 89 far 0 92 0 - 9.3-21.2 Violated in 3 structures by 0.03 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-4.6 3198/2.1=96, 3196/2.1=94...(11) H ALA 116 - HG LEU 389 far 5 100 5 - 3.4-55.4 H ALA 116 - HG LEU 89 far 5 100 5 - 5.3-18.4 H GLN 59 - HG LEU 89 far 0 85 0 - 7.6-21.9 H LEU 89 - HG LEU 389 far 0 100 0 - 7.9-58.1 H GLN 101 - HG LEU 89 far 0 96 0 - 7.9-12.4 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 8 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-2.7 4.0=100 H ALA 116 - HB3 LEU 389 far 0 99 0 - 6.2-53.4 H LEU 89 - HB3 LEU 389 far 0 99 0 - 6.7-56.0 H ALA 116 - HB3 LEU 89 far 0 99 0 - 7.0-16.8 H GLN 101 - HB3 LEU 89 far 0 100 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 6 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.6 4.0=100 H ALA 116 - HB2 LEU 389 far 2 100 3 - 5.7-53.3 H LEU 89 - HB2 LEU 389 far 0 100 0 - 7.4-56.0 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.4-16.6 H GLN 101 - HB2 LEU 89 far 0 96 0 - 7.8-11.6 H GLN 59 - HB2 LEU 89 far 0 85 0 - 9.2-19.6 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 9 assignments used, quality = 0.93: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.6-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 69 75 93 100 3.2-5.5 385=95, 1086/2.5=67...(8) H GLN 82 - HA GLN 382 far 4 76 5 - 3.2-48.9 H GLU 85 - HA LEU 89 far 0 96 0 - 5.8-10.4 H GLU 85 - HA GLN 382 far 0 75 0 - 6.6-49.9 H LEU 118 - HA LEU 389 far 0 65 0 - 7.1-56.8 H GLU 85 - HA LEU 389 far 0 96 0 - 7.7-55.2 H LEU 118 - HA LEU 89 far 0 65 0 - 9.1-16.8 H GLN 82 - HA LEU 89 far 0 97 0 - 9.6-15.2 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 10 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.6-2.8 3.0=100 H ALA 116 - HA LEU 389 far 0 100 0 - 5.5-54.7 H ALA 116 - HA LEU 89 far 0 100 0 - 6.4-18.1 H GLN 101 - HA LEU 89 far 0 96 0 - 6.5-10.9 H LEU 89 - HA GLN 382 far 0 83 0 - 6.5-52.4 H LEU 89 - HA GLN 82 far 0 83 0 - 7.1-11.4 H GLN 59 - HA LEU 89 far 0 85 0 - 8.1-19.9 H ALA 116 - HA GLN 82 far 0 82 0 - 8.7-20.9 H LEU 89 - HA LEU 389 far 0 100 0 - 9.1-57.3 H LEU 68 - HA GLN 382 far 0 82 0 - 9.2-44.7 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 4.99 A): 1 out of 12 assignments used, quality = 0.95: QD PHE 92 + HA LEU 89 OK 95 98 98 99 1.9-6.2 2.7/3168=87, 147/3177=62...(9) HZ PHE 92 - HA LEU 89 far 16 89 18 - 3.6-10.2 H LEU 96 - HA LEU 89 poor 6 68 40 22 5.6-9.6 3248/3168=11...(3) HE22 GLN 107 - HA LEU 89 far 5 98 5 - 6.3-14.2 HE22 GLN 107 - HA GLN 382 far 2 78 3 - 5.3-47.8 HE22 GLN 107 - HA GLN 82 far 0 78 0 - 6.8-20.8 H LEU 96 - HA LEU 389 far 0 68 0 - 8.1-63.5 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 8.5-19.8 QD PHE 92 - HA GLN 382 far 0 78 0 - 8.9-36.8 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 9.8-57.6 QD PHE 92 - HA GLN 82 far 0 78 0 - 9.8-15.8 QD PHE 92 - HA LEU 389 far 0 98 0 - 9.8-40.9 Violated in 9 structures by 0.36 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.37: HA SER 111 + QD1 LEU 89 OK 37 96 43 92 2.0-17.1 3737=55, 2.9/3194=55...(7) HA SER 111 - QD1 LEU 389 far 10 96 10 - 2.7-24.2 Violated in 13 structures by 3.97 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.40: H SER 111 + QD1 LEU 89 OK 40 100 40 100 2.5-17.9 1264=81, 2.9/3193=67...(10) H SER 111 - QD1 LEU 389 far 10 100 10 - 3.4-23.9 H GLN 107 - QD1 LEU 389 far 5 99 5 - 5.4-28.7 H GLN 107 - QD1 LEU 89 lone 1 99 33 1 3.4-14.3 3199/2.1=1 Violated in 15 structures by 4.63 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 10 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.7-3.6 4.7=93, 1949/2.1=91...(13) H LEU 93 - QD1 LEU 89 poor 19 60 45 72 2.8-7.4 1175/3.2=35, 3197/2.1=32...(7) H ALA 102 - QD1 LEU 89 far 4 76 5 - 5.3-13.1 H LEU 62 - QD1 LEU 89 far 0 92 0 - 6.5-17.2 H LEU 93 - QD1 LEU 389 far 0 60 0 - 7.0-33.0 H GLN 64 - QD1 LEU 89 far 0 73 0 - 7.8-17.8 H LEU 62 - QD1 LEU 389 far 0 92 0 - 8.4-30.2 H GLN 64 - QD1 LEU 389 far 0 73 0 - 9.5-28.1 H ALA 102 - QD1 LEU 389 far 0 76 0 - 9.7-36.0 H LEU 93 - QD1 LEU 345 far 0 30 0 - 9.9-25.9 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 11 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.7-4.3 3198/2.1=78, 3.0/859=71...(8) H ALA 116 - QD1 LEU 389 far 5 100 5 - 3.6-29.1 H ALA 116 - QD1 LEU 89 far 5 100 5 - 4.4-16.3 H LEU 89 - QD1 LEU 389 far 5 100 5 - 5.3-31.2 H GLN 101 - QD1 LEU 89 far 2 96 3 - 5.6-11.6 H GLN 59 - QD1 LEU 89 far 0 85 0 - 7.7-19.2 H LEU 68 - QD1 LEU 89 far 0 100 0 - 8.3-16.0 H LEU 68 - QD1 LEU 389 far 0 100 0 - 8.5-24.6 H LEU 68 - QD1 LEU 45 far 0 60 0 - 8.7-12.8 H LEU 89 - QD1 LEU 45 far 0 61 0 - 9.0-16.1 H GLN 101 - QD1 LEU 389 far 0 96 0 - 9.4-35.9 Violated in 6 structures by 0.01 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 9 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.7-4.4 690=82, 1949/2.1=72...(12) H LEU 93 + QD2 LEU 89 OK 59 83 90 79 2.4-6.9 444/3185=37, 1175/3.2=33...(7) H LEU 93 - QD2 LEU 389 far 4 83 5 - 4.5-34.3 H LEU 62 - QD2 LEU 89 far 0 99 0 - 5.8-16.4 H LEU 62 - QD2 LEU 389 far 0 99 0 - 7.4-31.5 H GLN 64 - QD2 LEU 89 far 0 92 0 - 8.0-17.2 H LEU 45 - QD2 LEU 89 far 0 100 0 - 9.1-15.4 H GLN 64 - QD2 LEU 389 far 0 92 0 - 9.2-29.3 H LEU 93 - QD2 LEU 345 far 0 79 0 - 9.4-27.7 Violated in 4 structures by 0.02 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 1 out of 12 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 1.9-4.1 3.0/856=77, 1131/3184=66...(11) H ALA 116 - QD2 LEU 89 poor 20 100 20 - 3.3-15.7 H ALA 116 - QD2 LEU 389 far 10 100 10 - 2.3-30.4 H GLN 101 - QD2 LEU 89 far 0 96 0 - 5.5-9.5 H LEU 89 - QD2 LEU 389 far 0 100 0 - 5.8-32.6 H GLN 59 - QD2 LEU 89 far 0 85 0 - 6.0-17.9 H GLN 101 - QD2 LEU 389 far 0 96 0 - 8.7-37.3 H LEU 89 - QD2 LEU 45 far 0 98 0 - 8.7-15.3 H GLN 59 - QD2 LEU 389 far 0 85 0 - 9.1-33.0 H LEU 68 - QD2 LEU 89 far 0 100 0 - 9.4-16.3 H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.4-12.7 H LEU 68 - QD2 LEU 389 far 0 100 0 - 9.5-25.9 Violated in 9 structures by 0.04 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.35: H SER 111 + QD2 LEU 89 OK 35 100 35 99 2.7-18.1 1264/2.1=91, 566/1287=49...(7) H SER 111 - QD2 LEU 389 far 5 100 5 - 4.2-25.3 H GLN 107 - QD2 LEU 389 far 2 99 3 - 4.9-30.2 H GLN 107 - QD2 LEU 89 lone 0 99 23 2 3.0-14.1 3194/2.1=1 Violated in 16 structures by 4.98 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 9 assignments used, quality = 0.43: QD PHE 92 + QD2 LEU 89 OK 43 97 48 92 1.8-7.4 2.7/3185=62...(10) H LEU 96 - QD2 LEU 89 far 10 99 10 - 5.1-9.2 HE22 GLN 107 - QD2 LEU 89 far 5 63 8 - 5.3-14.1 HE22 GLN 59 - QD2 LEU 89 far 5 93 5 - 5.1-18.1 H LEU 96 - QD2 LEU 389 far 2 99 3 - 5.4-37.7 HE22 GLN 107 - QD2 LEU 389 far 0 63 0 - 6.3-28.5 QD PHE 92 - QD2 LEU 389 far 0 97 0 - 6.8-18.8 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 7.3-32.9 H LEU 96 - QD2 LEU 345 far 0 97 0 - 9.3-31.1 Violated in 12 structures by 1.28 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.0 2.1=100 QB GLU 90 - QG GLU 390 lone 0 100 20 1 2.3-25.1 QG GLN 82 - QG GLU 390 far 0 68 0 - 6.2-21.3 QG GLN 82 - QG GLU 90 far 0 68 0 - 7.7-14.5 HG2 GLU 113 - QG GLU 390 far 0 99 0 - 9.3-34.4 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 9 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.1-3.1 3.5=100 HA GLU 90 - QG GLU 390 far 12 99 13 - 3.8-42.2 HA ALA 42 - QG GLU 390 far 5 90 5 - 5.7-33.9 HA ALA 43 - QG GLU 390 far 0 100 0 - 8.0-31.2 HA ALA 42 - QG GLU 90 far 0 90 0 - 8.0-14.1 HA LEU 96 - QG GLU 90 far 0 76 0 - 8.3-12.1 HA ALA 43 - QG GLU 90 far 0 100 0 - 8.6-14.4 HA LEU 68 - QG GLU 90 far 0 73 0 - 9.3-14.1 HA LEU 96 - QG GLU 390 far 0 76 0 - 9.5-44.9 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 87 + QB GLU 90 OK 93 100 100 93 2.4-4.6 407/1143=78, 120/201=67 HA ALA 95 - QB GLU 90 far 5 100 5 - 6.6-11.5 HA LEU 87 - QB GLU 390 lone 0 100 23 1 3.2-35.5 HA GLU 41 - QB GLU 90 far 0 68 0 - 7.8-15.2 HA ALA 95 - QB GLU 390 far 0 100 0 - 8.6-44.8 HA GLU 41 - QB GLU 390 far 0 68 0 - 9.1-33.1 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 2 out of 7 assignments used, quality = 0.87: QE PHE 47 + QB GLU 90 OK 65 81 100 81 2.8-5.8 402/1143=64, 425/1164=32 HH2 TRP 72 + QB GLU 90 OK 64 99 65 99 3.1-9.7 201=98, 120/3204=49 HZ2 TRP 72 - QB GLU 90 poor 20 71 30 93 3.7-9.0 2.5/201=88, 121/3204=35 HH2 TRP 72 - QB GLU 390 far 12 99 13 - 3.6-34.3 HZ2 TRP 72 - QB GLU 390 far 11 71 15 - 2.5-34.0 QE PHE 47 - QB GLU 390 far 10 81 13 - 5.3-20.5 H GLU 67 - QB GLU 90 far 0 100 0 - 9.6-12.5 Violated in 2 structures by 0.04 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 2.1-2.6 3.4=100 H GLY 94 + QB GLU 90 OK 36 90 75 53 4.2-7.0 430/1164=30, 3208/2.5=21 H GLU 90 - QB GLU 390 far 10 96 10 - 2.9-39.5 H GLY 94 - QB GLU 390 far 0 90 0 - 5.9-41.9 H VAL 77 - QB GLU 390 far 0 78 0 - 9.4-28.6 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 3 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.3-3.1 4.0=100 H GLN 91 - QB GLU 390 far 7 100 8 - 3.4-39.2 H VAL 119 - QB GLU 390 far 0 93 0 - 9.1-39.6 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 = 0.92: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 3.0=100 H GLY 94 + HA GLU 90 OK 35 97 90 40 2.4-6.5 1176/3277=17...(3) H GLU 90 - HA GLU 390 far 4 87 5 - 3.6-59.0 H GLY 94 - HA GLU 390 far 2 97 3 - 5.0-61.7 H VAL 77 - HA GLU 390 far 0 90 0 - 9.7-46.8 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 7 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 8.3-16.6 HG3 GLN 91 - HG2 GLN 391 far 0 100 0 - 8.7-51.7 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 9.8-27.9 HB2 LEU 73 - HG2 GLN 391 far 0 76 0 - 9.8-44.7 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 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 6.3-20.3 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 6.5-14.1 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 7.1-48.5 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 7.7-18.4 QB ARG 66 - HG3 GLN 391 far 0 89 0 - 7.9-30.7 HG2 GLN 91 - HG3 GLN 391 far 0 99 0 - 8.7-51.7 HG2 ARG 103 - HG3 GLN 391 far 0 97 0 - 9.7-57.8 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 8 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 + HG3 GLN 91 OK 28 100 65 43 3.7-10.5 3.2/3215=16, 288/295=15...(5) HB3 ARG 108 - HG3 GLN 91 far 0 81 0 - 6.2-19.0 QB GLN 91 - HG3 GLN 391 far 0 100 0 - 7.4-36.0 HB2 ARG 78 - HG3 GLN 391 far 0 93 0 - 7.5-43.9 HB3 MET 83 - HG3 GLN 391 far 0 71 0 - 8.8-47.5 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 8 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 15 99 15 - 4.3-10.5 HB3 ARG 108 - HG2 GLN 91 far 0 65 0 - 5.5-18.9 HB2 ARG 78 - HG2 GLN 391 far 0 83 0 - 6.5-43.6 QB GLN 91 - HG2 GLN 391 far 0 100 0 - 7.5-35.8 HB3 MET 83 - HG2 GLN 391 far 0 85 0 - 8.5-46.2 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 11 assignments used, quality = 0.96: QD1 LEU 65 + HG2 GLN 91 OK 95 100 95 100 2.4-9.5 2.1/8296=97, ~8294=71...(10) QD1 LEU 87 + HG2 GLN 91 OK 25 85 45 66 4.4-8.8 3215/1.8=26, 3218/2.5=25...(6) QD1 LEU 65 - HG2 GLN 391 far 5 100 5 - 3.2-25.6 QD2 LEU 89 - HG2 GLN 391 far 2 81 3 - 5.3-31.4 QD2 LEU 89 - HG2 GLN 91 far 2 81 3 - 6.1-9.1 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 7.0-24.2 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.3-17.8 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.0-15.6 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 9.7-25.6 Violated in 6 structures by 0.13 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 65 + HG2 GLN 91 OK 95 100 95 100 1.5-9.7 8296=100, 8294/1.8=88...(9) QD2 LEU 65 - HG2 GLN 391 far 5 100 5 - 1.8-25.4 HG2 ARG 44 - HG2 GLN 91 far 2 99 3 - 5.1-18.9 Violated in 1 structures by 0.27 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 11 assignments used, quality = 0.96: QD1 LEU 65 + HG3 GLN 91 OK 92 100 93 100 2.3-10.0 2.1/3216=87, ~8296=73...(11) QD1 LEU 87 + HG3 GLN 91 OK 44 95 68 69 3.7-8.5 3218/2.5=24, 292/295=17...(7) QD1 LEU 65 - HG3 GLN 391 far 5 100 5 - 3.2-25.8 QD2 LEU 45 - HG3 GLN 91 far 2 76 3 - 6.2-17.9 QD2 LEU 89 - HG3 GLN 391 far 0 92 0 - 6.5-31.7 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.9-9.0 QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 8.1-24.6 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.1-15.5 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 9.6-25.4 Violated in 9 structures by 0.14 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 65 + HG3 GLN 91 OK 95 100 95 100 1.8-10.1 8296/1.8=89, 8294=72...(11) HG2 ARG 44 - HG3 GLN 91 far 7 100 8 - 4.9-18.5 QD2 LEU 65 - HG3 GLN 391 far 5 100 5 - 1.9-25.8 Violated in 3 structures by 0.36 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + QB GLN 91 OK 95 100 95 100 1.5-8.4 8296/2.5=95, 8294/2.5=92...(14) QD2 LEU 65 - QB GLN 391 far 5 100 5 - 2.8-12.5 HG2 ARG 44 - QB GLN 91 lone 1 99 25 6 4.7-14.7 319/314=5 HG2 ARG 44 - QB GLN 391 far 0 99 0 - 8.2-32.5 Violated in 1 structures by 0.17 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 12 assignments used, quality = 0.98: QD1 LEU 65 + QB GLN 91 OK 95 100 95 100 1.7-8.3 2.1/3217=71, 2401/3.9=65...(14) QD1 LEU 87 + QB GLN 91 OK 54 85 83 77 3.0-7.4 3215/2.5=23, 1154/3.4=21...(10) QD1 LEU 65 - QB GLN 391 far 5 100 5 - 2.9-12.6 QD2 LEU 89 - QB GLN 91 poor 5 81 30 20 5.8-7.7 1154/3.4=20 QD1 LEU 87 - QB GLN 391 far 4 85 5 - 5.6-11.4 QD2 LEU 89 - QB GLN 391 far 4 81 5 - 5.3-17.7 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.4-14.4 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.1-12.3 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 8.5-12.2 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 9.0-09.2 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 10 assignments used, quality = 0.79: QD1 LEU 65 + HA GLN 91 OK 79 100 80 100 4.0-7.5 2401/3.6=64, 284/83=63...(12) QD1 LEU 87 - HA GLN 91 poor 17 85 28 71 5.5-9.0 292/87=25, 3218/2.5=23...(7) QD1 LEU 65 - HA GLN 391 far 5 100 5 - 5.4-28.3 QD2 LEU 89 - HA GLN 391 far 4 81 5 - 3.8-34.1 QD2 LEU 89 - HA GLN 91 far 2 81 3 - 5.9-8.8 QD1 LEU 87 - HA GLN 391 far 0 85 0 - 6.4-27.0 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 7.6-28.0 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 7.8-15.7 QD1 LEU 84 - HA GLN 391 far 0 85 0 - 9.0-24.6 QD1 LEU 84 - HA GLN 91 far 0 85 0 - 9.4-14.5 Violated in 18 structures by 1.06 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 9 assignments used, quality = 0.65: HA2 GLY 94 + HA GLN 91 OK 65 100 90 72 3.2-6.7 3.5/1860=38, 2.9/1861=37...(5) HA2 GLY 94 - HA GLN 391 far 5 100 5 - 3.3-61.4 HA LEU 93 - HA GLN 91 far 0 100 0 - 5.9-7.4 HA LEU 93 - HA GLN 391 far 0 100 0 - 6.2-60.6 HA LEU 62 - HA GLN 91 far 0 65 0 - 7.1-12.1 HA LEU 45 - HA GLN 91 far 0 98 0 - 7.7-16.0 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.5-14.0 HA LEU 45 - HA GLN 391 far 0 98 0 - 9.6-53.9 HA LEU 62 - HA GLN 391 far 0 65 0 - 9.7-53.4 Violated in 15 structures by 0.52 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 0 out of 16 assignments used, quality = 0.00: HA LEU 62 - HG2 GLN 91 far 18 100 18 - 5.1-14.3 HA LEU 45 - HG2 GLN 91 far 9 87 10 - 6.3-18.8 HA2 GLY 94 - HG2 GLN 91 poor 8 73 33 34 3.5-8.0 3220/3.8=33 HA3 GLY 94 - HG2 GLN 91 far 7 99 8 - 4.5-9.3 HA3 GLY 94 - HG2 GLN 391 far 5 99 5 - 2.8-59.4 HA LEU 93 - HG2 GLN 91 far 5 60 8 - 6.3-9.7 HA ARG 66 - HG2 GLN 91 far 4 85 5 - 6.6-15.2 HA2 GLY 94 - HG2 GLN 391 far 4 73 5 - 3.8-58.1 HA LEU 62 - HG2 GLN 391 far 3 100 3 - 6.7-50.0 HA LEU 93 - HG2 GLN 391 far 2 60 3 - 6.7-57.3 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 7.1-18.0 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 7.2-15.4 HA ARG 66 - HG2 GLN 391 far 0 85 0 - 7.5-46.1 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 8.4-46.0 HA VAL 104 - HG2 GLN 391 far 0 90 0 - 8.8-51.8 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 9.9-48.1 Violated in 13 structures by 0.28 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 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 4 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.5-3.8 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 2 78 3 - 4.6-19.8 HE22 GLN 105 - HG3 GLN 391 far 0 78 0 - 8.0-56.6 HE21 GLN 91 - HG3 GLN 391 far 0 100 0 - 9.1-54.3 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 2.2-3.8 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 4 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 5 92 5 - 5.7-19.7 HE22 GLN 105 - HG2 GLN 391 far 0 92 0 - 7.4-54.9 HE21 GLN 91 - HG2 GLN 391 far 0 99 0 - 9.9-54.4 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 4 assignments used, quality = 0.92: QD2 LEU 62 + HA PHE 92 OK 92 97 95 100 3.0-10.5 8281/3230=76, 147/3.7=74...(15) QD2 LEU 62 - HA PHE 392 far 5 97 5 - 4.3-28.6 QD1 LEU 73 - HA PHE 92 far 0 99 0 - 8.1-12.0 QD1 LEU 73 - HA PHE 392 far 0 99 0 - 9.7-23.8 Violated in 2 structures by 0.36 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 65 + HA PHE 92 OK 94 99 95 100 2.3-9.8 2.1/3230=92, 1171/2.9=61...(23) QD2 LEU 65 - HA PHE 392 far 5 99 5 - 3.6-28.1 HG2 ARG 44 - HA PHE 92 far 0 100 0 - 9.9-19.8 Violated in 5 structures by 0.38 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 65 + HA PHE 92 OK 95 100 95 100 1.7-10.1 8288=84, 2.1/3229=45...(22) QD1 LEU 65 - HA PHE 392 far 5 100 5 - 3.5-28.2 QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.3-8.4 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 5.5-10.4 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 6.7-34.1 QD1 LEU 84 - HA PHE 92 far 0 93 0 - 9.0-14.4 QD2 LEU 45 - HA PHE 92 far 0 73 0 - 9.9-17.8 Violated in 4 structures by 0.38 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 9 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 15 100 15 - 5.3-7.2 QG2 ILE 100 - HA PHE 92 poor 12 60 20 - 5.0-9.3 QQG VAL 104 - HA PHE 392 far 0 100 0 - 6.7-15.7 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 7.4-11.9 QD2 LEU 86 - HA PHE 392 far 0 85 0 - 7.5-26.8 QG2 ILE 100 - HA PHE 392 far 0 60 0 - 8.4-32.9 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 8.9-14.2 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.0-12.4 QD1 LEU 122 - HA PHE 392 far 0 100 0 - 9.8-35.9 Violated in 20 structures by 1.47 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.88: QB ALA 95 + HA PHE 92 OK 88 98 90 100 2.9-7.8 1716=62, 1712/3230=54...(17) QB ALA 95 - HA PHE 392 far 5 98 5 - 1.9-34.1 QG ARG 66 - HA PHE 92 far 5 96 5 - 4.8-17.2 QG ARG 48 - HA PHE 92 far 2 92 3 - 5.1-11.5 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 8.0-14.1 QG ARG 48 - HA PHE 392 far 0 92 0 - 9.8-39.8 Violated in 5 structures by 0.35 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 13 assignments used, quality = 0.95: QD1 LEU 65 + HB3 PHE 92 OK 94 99 95 100 1.4-11.7 8289/2.7=81, 3230/3.0=73...(20) QD2 LEU 89 + HB3 PHE 92 OK 23 76 38 82 3.5-8.2 3185/1.8=58, 3200/2.7=50 QD1 LEU 87 - HB3 PHE 47 poor 12 47 50 52 3.6-9.7 304/2.7=27, 318/4.5=20...(5) QD1 LEU 87 - HB3 PHE 92 poor 10 81 38 32 3.7-10.0 3234/1.8=10, 318/308=10...(8) QD1 LEU 65 - HB3 PHE 392 far 5 99 5 - 2.0-26.4 QD1 LEU 87 - HB3 PHE 347 far 1 47 3 - 4.0-20.0 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 5.7-7.9 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.0-13.8 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 7.2-12.8 QD2 LEU 89 - HB3 PHE 392 far 0 76 0 - 7.3-32.3 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 7.7-17.8 Violated in 1 structures by 0.03 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 3 out of 8 assignments used, quality = 0.98: QD1 LEU 65 + HB2 PHE 92 OK 95 100 95 100 1.8-11.2 8289/2.7=83, 3230/3.0=75...(17) QD2 LEU 89 + HB2 PHE 92 OK 56 90 63 99 2.9-7.0 3185=90, 856/3168=60...(8) QD1 LEU 87 + HB2 PHE 92 OK 24 93 45 58 3.7-9.2 1132/473=39...(6) QD1 LEU 65 - HB2 PHE 392 far 5 100 5 - 2.6-27.2 QD2 LEU 89 - HB2 PHE 392 far 0 90 0 - 6.3-32.9 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 6.4-12.5 QD1 LEU 87 - HB2 PHE 392 far 0 93 0 - 9.9-25.8 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 3 out of 14 assignments used, quality = 0.87: QB ALA 95 + HB3 PHE 92 OK 66 73 90 99 4.0-9.2 3232/3.0=73, ~3241=45...(10) QB ALA 43 + HB3 PHE 47 OK 43 47 100 91 2.4-6.7 2504/2508=75...(7) QG ARG 66 + HB3 PHE 92 OK 32 100 53 62 2.7-18.7 8283/3233=33, 942/940=17...(7) HG LEU 45 - HB3 PHE 47 far 5 36 13 - 6.4-10.2 QB ALA 95 - HB3 PHE 392 far 4 73 5 - 2.6-32.4 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 7.0-12.5 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 7.1-10.3 QG ARG 74 - HB3 PHE 347 far 0 66 0 - 8.4-27.5 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 8.6-14.3 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 9.3-31.6 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.5-15.0 QG ARG 74 - HB3 PHE 392 far 0 100 0 - 9.6-27.0 Violated in 1 structures by 0.01 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 4 out of 15 assignments used, quality = 1.00: HB2 LEU 65 + HB3 PHE 92 OK 94 99 95 100 3.1-15.6 3.2/3233=52, ~8289=50...(19) HB2 LEU 93 + HB3 PHE 92 OK 82 97 90 93 5.2-6.6 4.0/3246=44, ~3284=29...(11) QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 3.3-4.8 677/4.0=74, 2505/2508=70...(10) HB2 LEU 65 + HB3 PHE 47 OK 42 65 65 100 4.3-8.4 ~302=60, ~2404=47...(13) HB2 LEU 65 - HB3 PHE 392 far 5 99 5 - 4.7-50.7 HB VAL 104 - HB3 PHE 92 far 2 71 3 - 6.4-9.6 HB2 ARG 74 - HB3 PHE 347 far 0 50 0 - 7.6-41.6 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 8.1-11.1 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.4-25.7 HB3 GLN 101 - HB3 PHE 392 far 0 97 0 - 8.5-60.0 HB2 LEU 93 - HB3 PHE 392 far 0 97 0 - 8.7-57.5 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.8-17.3 HB3 ARG 103 - HB3 PHE 92 far 0 73 0 - 9.0-13.9 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 9.2-47.0 HB VAL 104 - HB3 PHE 392 far 0 71 0 - 9.9-54.1 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 1 out of 11 assignments used, quality = 0.92: QD2 LEU 62 + HB3 PHE 92 OK 92 97 95 100 1.9-12.3 147/2.7=85, 3238/1.8=81...(20) HB3 ARG 44 - HB3 PHE 47 poor 19 48 55 73 4.3-7.4 3.0/1809=53, ~1810=35...(4) QD1 LEU 73 - HB3 PHE 92 far 12 99 13 - 6.1-12.7 QD1 LEU 73 - HB3 PHE 47 poor 6 65 35 24 4.8-8.5 1926/4.5=14, 3115/3233=6...(4) QD2 LEU 62 - HB3 PHE 392 far 5 97 5 - 2.5-26.8 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.4-11.3 HB3 ARG 44 - HB3 PHE 92 far 0 83 0 - 9.1-17.1 QD1 LEU 73 - HB3 PHE 392 far 0 99 0 - 9.2-22.0 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 9.4-16.8 Violated in 1 structures by 0.38 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.92: QD2 LEU 62 + HB2 PHE 92 OK 92 97 95 100 2.2-12.2 147/2.7=84, 3228/3.0=64...(20) QD1 LEU 73 - HB2 PHE 92 far 15 99 15 - 5.7-12.4 QD2 LEU 62 - HB2 PHE 392 far 5 97 5 - 2.8-27.3 QD1 LEU 73 - HB2 PHE 392 far 0 99 0 - 8.4-22.7 HB3 ARG 44 - HB2 PHE 92 far 0 83 0 - 9.2-15.9 Violated in 2 structures by 0.38 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 1.8-3.4 3.7=100 H LEU 96 + HA PHE 92 OK 44 87 65 77 3.6-8.1 3.7/3232=43, 445/3241=35...(6) H LEU 96 - HA PHE 392 far 4 87 5 - 3.0-62.3 H PHE 50 - HA PHE 92 far 4 78 5 - 5.1-13.8 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.8-7.1 HE22 GLN 107 - HA PHE 92 far 0 89 0 - 8.2-15.9 H PHE 50 - HA PHE 392 far 0 78 0 - 8.6-55.1 QD PHE 92 - HA PHE 392 far 0 100 0 - 8.7-39.9 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 9.2-15.8 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 = 0.88: QD PHE 50 + HA PHE 92 OK 88 99 90 98 3.1-12.5 284/3230=69...(6) QD PHE 50 - HA PHE 392 far 2 99 3 - 5.5-38.3 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 6.6-14.1 HD2 HIS 51 - HA PHE 392 far 0 85 0 - 9.3-60.7 Violated in 7 structures by 0.53 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 8 assignments used, quality = 0.95: H ALA 95 + HA PHE 92 OK 95 98 98 99 3.2-6.1 3.0/3232=76, 426/2.9=60...(10) HE21 GLN 101 - HA PHE 92 far 17 100 18 - 5.3-9.6 H ALA 95 - HA PHE 392 far 5 98 5 - 2.8-61.1 HE21 GLN 101 - HA PHE 392 far 2 100 3 - 5.8-63.1 H GLY 57 - HA PHE 92 far 0 99 0 - 6.9-17.5 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 8.6-15.8 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 9.0-19.1 HE21 GLN 59 - HA PHE 392 far 0 100 0 - 9.5-56.8 Violated in 3 structures by 0.14 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 2 out of 7 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.0-3.6 3.6=100 H LEU 62 + HA PHE 92 OK 21 90 25 95 5.5-15.6 887/3230=51, 888/3228=44...(10) H GLN 64 - HA PHE 92 far 0 99 0 - 6.9-18.2 H LEU 62 - HA PHE 392 far 0 90 0 - 7.7-54.5 H LEU 93 - HA PHE 392 far 0 100 0 - 7.9-58.1 HE1 HIS 51 - HA PHE 92 far 0 78 0 - 8.1-14.4 HE1 HIS 51 - HA PHE 392 far 0 78 0 - 10.0-63.4 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 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.6-2.9 2.9=100 H PHE 92 - HA PHE 392 far 0 99 0 - 8.3-56.3 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.8 2.7=100 H LEU 96 - HB3 PHE 392 far 2 98 3 - 5.3-60.2 H LEU 96 - HB3 PHE 92 far 2 98 3 - 5.8-9.6 HE22 GLN 107 - HB3 PHE 92 far 0 68 0 - 6.5-14.6 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 8.3-18.1 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 8.8-54.2 QD PHE 92 - HB3 PHE 47 far 0 63 0 - 9.8-15.4 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 11 assignments used, quality = 0.83: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-3.1 4.0=100 H ALA 95 + HB3 PHE 92 OK 56 68 85 97 4.7-7.7 3241/3.0=55, ~1716=47...(7) H ALA 95 - HB3 PHE 392 far 3 68 5 - 4.9-59.0 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 7.2-10.6 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 7.8-21.1 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 8.1-61.0 H GLY 57 - HB3 PHE 92 far 0 73 0 - 8.1-19.5 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 8.2-18.1 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 8.2-54.8 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 9.3-50.7 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 7 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.4-4.5 4.6=93, 444/1.8=93...(15) H LEU 62 + HB3 PHE 92 OK 43 71 68 89 4.2-17.7 186/2.7=34, 187/4.5=32...(10) H GLN 64 - HB3 PHE 92 far 9 90 10 - 5.4-20.2 H LEU 62 - HB3 PHE 392 far 2 71 3 - 5.7-52.4 H GLN 64 - HB3 PHE 47 far 0 54 0 - 7.6-11.7 H GLN 64 - HB3 PHE 392 far 0 90 0 - 8.3-49.8 HE1 HIS 51 - HB3 PHE 92 far 0 95 0 - 8.4-15.6 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-3.6 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.0-14.4 H PHE 92 - HB3 PHE 347 far 0 63 0 - 9.4-47.9 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 6 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.7 2.7=100 H LEU 96 + HB2 PHE 92 OK 28 98 43 67 5.3-8.6 440/444=26, 432/437=26...(6) HE22 GLN 107 - HB2 PHE 92 far 3 68 5 - 5.6-13.8 H LEU 96 - HB2 PHE 392 far 2 98 3 - 5.8-60.8 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 8.6-18.2 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 8.7-54.9 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.96: H LEU 93 + HB2 PHE 92 OK 96 97 100 100 1.8-4.4 444=95, 419/429=62...(13) H LEU 62 - HB2 PHE 92 far 12 71 18 - 5.2-17.2 H GLN 64 - HB2 PHE 92 far 0 90 0 - 6.1-19.3 H LEU 62 - HB2 PHE 392 far 0 71 0 - 6.5-53.1 H LEU 93 - HB2 PHE 392 far 0 97 0 - 9.3-56.8 H GLN 64 - HB2 PHE 392 far 0 90 0 - 9.4-50.5 HE1 HIS 51 - HB2 PHE 92 far 0 95 0 - 10.0-14.4 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 2 assignments used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.1-2.8 4.0=100 H PHE 92 - HB2 PHE 392 far 0 89 0 - 9.9-54.9 Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-3.2 3.2=100 QD1 LEU 89 - HB3 LEU 93 poor 20 71 45 61 2.6-9.4 ~3270=20, ~3266=17...(11) QD2 LEU 93 - HB3 LEU 393 far 5 99 5 - 2.5-34.3 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 5.2-35.1 QD1 LEU 45 - HB3 LEU 393 far 0 60 0 - 8.4-28.0 HG LEU 73 - HB3 LEU 93 far 0 100 0 - 9.1-16.9 HG LEU 73 - HB3 LEU 393 far 0 100 0 - 9.4-52.6 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 8 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 1.9-3.2 3.2=100 QB ALA 115 - QD1 LEU 93 poor 7 78 28 31 1.9-6.7 3253/2.1=10, 1687/3296=9...(5) HB3 LEU 93 - QD1 LEU 393 far 5 93 5 - 4.4-34.5 QB ALA 115 - QD1 LEU 393 far 2 78 3 - 4.6-07.1 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 5.0-30.2 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 6.0-13.2 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 1 out of 9 assignments used, quality = 0.93: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 1.9-3.2 3.2=95, 3.0/881=47...(12) QB ALA 115 - QD2 LEU 93 poor 16 78 40 51 2.7-8.7 1679/3318=23...(7) HB3 LEU 93 - QD2 LEU 393 far 5 93 5 - 2.5-34.3 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 4.8-11.7 QB ALA 115 - QD2 LEU 393 far 0 78 0 - 5.1-06.9 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 6.7-29.8 HB3 LEU 45 - QD2 LEU 393 far 0 99 0 - 8.9-27.7 Violated in 8 structures by 0.02 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-3.2 3.2=100 HB3 LEU 96 - HB3 LEU 93 poor 16 81 20 - 2.8-7.4 QD1 LEU 93 - HB3 LEU 393 far 5 99 5 - 4.4-34.5 QD2 LEU 118 - HB3 LEU 93 far 3 68 5 - 3.6-11.3 HB3 LEU 96 - HB3 LEU 393 far 2 81 3 - 4.4-64.2 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.1-12.3 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 9.2-31.6 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 9.2-30.7 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 2 out of 14 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 OK 29 95 58 53 2.1-6.1 4.4/1199=13, 3271/3.2=12...(8) HB VAL 104 - HB3 LEU 93 far 9 63 15 - 2.3-8.5 HB2 LEU 93 - HB3 LEU 393 far 5 99 5 - 2.4-62.6 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 5.0-10.8 HB3 GLN 101 - HB3 LEU 393 far 0 95 0 - 5.3-64.8 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 6.0-12.7 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.7-14.2 HB3 GLU 81 - HB3 LEU 93 far 0 100 0 - 6.8-21.5 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 7.0-14.9 HB VAL 104 - HB3 LEU 393 far 0 63 0 - 8.0-59.0 HB3 PRO 112 - HB3 LEU 393 far 0 60 0 - 8.4-55.6 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.7-13.6 HB3 ARG 103 - HB3 LEU 393 far 0 81 0 - 9.0-62.0 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 18 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 10 68 15 - 2.3-8.5 HB2 ARG 103 - HB3 LEU 93 far 5 100 5 - 3.7-10.9 HG LEU 93 - HB3 LEU 393 far 5 100 5 - 3.5-60.7 HB2 GLU 81 - HB3 LEU 93 far 0 78 0 - 6.7-21.3 QB GLU 76 - HB3 LEU 393 far 0 100 0 - 7.1-32.7 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 7.4-11.3 QB GLN 82 - HB3 LEU 393 far 0 99 0 - 7.5-38.0 HB VAL 104 - HB3 LEU 393 far 0 68 0 - 8.0-59.0 QB GLU 54 - HB3 LEU 393 far 0 68 0 - 8.2-50.3 QB GLU 54 - HB3 LEU 93 far 0 68 0 - 8.4-15.2 QB ARG 123 - HB3 LEU 93 far 0 87 0 - 9.0-17.0 QB GLN 82 - HB3 LEU 93 far 0 99 0 - 9.2-16.5 HB2 ARG 103 - HB3 LEU 393 far 0 100 0 - 9.3-61.5 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 9.4-15.2 HB2 GLU 53 - HB3 LEU 93 far 0 87 0 - 9.7-15.8 QG PRO 75 - HB3 LEU 93 far 0 100 0 - 9.9-22.1 QB ARG 123 - HB3 LEU 393 far 0 87 0 - 10.0-50.4 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 7 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 93 - HB2 LEU 393 far 5 100 5 - 2.4-62.6 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 6.5-15.3 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 6.7-57.1 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 7.3-13.8 HB3 LEU 45 - HB2 LEU 393 far 0 81 0 - 9.5-54.9 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 9.6-54.6 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 = 0.95: QD1 LEU 96 + HB2 LEU 93 OK 95 100 95 100 1.9-9.5 3318/3.2=93, 3332/3.0=91...(16) QD1 LEU 96 - HB2 LEU 393 far 7 100 8 - 2.4-34.2 Violated in 1 structures by 0.23 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + HA LEU 93 OK 94 99 95 100 1.8-6.6 2.1/3332=98, 2.1/3330=84...(18) QD2 LEU 96 - HA LEU 393 far 10 99 10 - 1.7-37.3 Violated in 1 structures by 0.12 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HA LEU 93 OK 95 100 95 100 1.5-8.2 3332=100, 3318/881=63...(20) QD1 LEU 96 - HA LEU 393 far 5 100 5 - 3.4-34.9 Violated in 1 structures by 0.23 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 93 - HG LEU 393 far 5 100 5 - 3.5-60.7 HG LEU 62 - HG LEU 393 far 0 73 0 - 5.9-55.2 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 7.4-13.8 HG LEU 62 - HG LEU 93 far 0 73 0 - 7.4-16.0 HB3 LEU 45 - QG PRO 375 far 0 75 0 - 7.9-29.1 HB3 LEU 65 - HG LEU 393 far 0 83 0 - 8.2-52.7 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 9.3-16.1 HG LEU 62 - QG PRO 75 far 0 68 0 - 9.8-20.1 HB3 LEU 93 - QG PRO 75 far 0 97 0 - 9.9-22.1 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 2 out of 14 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 OK 21 87 38 65 2.6-8.3 ~3270=27, ~3266=22...(10) HG LEU 73 - QG PRO 75 far 7 96 8 - 2.1-9.3 ?HB3 LEU 73 - QG PRO 75 lone 2 94 30 8 2.5-8.7 1003/995=8 QD1 LEU 89 - QG PRO 75 far 2 82 3 - 4.5-16.3 QD1 LEU 89 - QG PRO 375 far 2 82 3 - 4.7-11.9 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 4.8-31.8 QD1 LEU 45 - QG PRO 375 far 0 73 0 - 5.4-05.5 QD1 LEU 89 - HG LEU 393 far 0 87 0 - 5.6-32.6 QD2 LEU 93 - QG PRO 75 far 0 97 0 - 6.5-17.9 QD2 LEU 93 - QG PRO 375 far 0 97 0 - 6.7-11.5 HG LEU 73 - HG LEU 93 far 0 99 0 - 7.9-16.4 HG LEU 73 - HG LEU 393 far 0 99 0 - 8.4-49.6 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 far 8 63 13 - 4.2-11.0 QD1 LEU 86 - HG LEU 93 far 2 68 3 - 5.0-12.1 QD1 LEU 86 - QG PRO 375 far 0 63 0 - 7.3-05.4 QD1 LEU 86 - HG LEU 393 far 0 68 0 - 8.3-24.9 Violated in 18 structures by 1.75 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.95: QD1 LEU 96 + HG LEU 93 OK 95 100 95 100 1.7-9.1 3318/2.1=99, 3332/389=72...(15) QD1 LEU 96 - HG LEU 393 far 5 100 5 - 3.5-32.6 QD1 LEU 96 - QG PRO 75 far 0 97 0 - 8.4-20.6 QD1 LEU 96 - QG PRO 375 far 0 97 0 - 8.6-12.6 Violated in 1 structures by 0.28 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 22 assignments used, quality = 0.32: HG LEU 89 + QD2 LEU 93 OK 32 83 43 90 2.1-6.7 3270/2.1=64...(11) HG3 PRO 109 - QD2 LEU 93 far 15 100 15 - 4.1-10.6 QB LEU 84 - QD2 LEU 93 poor 10 100 45 22 3.2-11.6 2999/853=13, 3270/2.1=9 HB2 LEU 62 - QD2 LEU 93 far 5 100 5 - 4.1-13.4 HG3 ARG 103 - QD2 LEU 93 far 5 99 5 - 3.6-8.6 HB2 LEU 86 - QD2 LEU 393 far 0 95 0 - 5.7-27.5 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 5.9-12.7 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 6.2-11.2 HG LEU 89 - QD2 LEU 393 far 0 83 0 - 6.3-33.5 HG3 ARG 103 - QD2 LEU 393 far 0 99 0 - 6.4-34.7 QE MET 83 - QD2 LEU 93 far 0 78 0 - 6.4-12.5 QE MET 83 - QD2 LEU 393 far 0 78 0 - 6.6-03.2 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 7.2-12.3 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 7.8-27.9 HG2 ARG 78 - QD2 LEU 93 far 0 89 0 - 7.8-19.9 HG2 ARG 78 - QD2 LEU 393 far 0 89 0 - 8.0-20.5 QD LYS 80 - QD2 LEU 93 far 0 97 0 - 8.0-16.8 HG3 PRO 109 - QD2 LEU 393 far 0 100 0 - 8.5-26.3 HG3 ARG 123 - QD2 LEU 393 far 0 100 0 - 8.8-39.1 QB LEU 84 - QD2 LEU 393 far 0 100 0 - 9.4-13.9 Violated in 19 structures by 1.85 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 2 out of 20 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-3.2 3.2=100 HB3 GLN 101 + QD2 LEU 93 OK 42 83 65 78 1.8-5.7 3.0/3269=31...(9) HB3 PRO 112 - QD2 LEU 93 poor 6 78 33 25 2.6-11.7 158/3290=8, 2.3/3278=6...(7) HB2 LEU 93 - QD2 LEU 393 far 5 100 5 - 3.5-33.4 HG LEU 118 - QD2 LEU 93 far 2 100 3 - 4.6-9.7 HB3 GLN 101 - QD2 LEU 393 far 2 83 3 - 4.2-35.3 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 5.1-7.8 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 5.4-10.6 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 5.5-11.1 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 5.6-16.8 HB3 ARG 103 - QD2 LEU 393 far 0 93 0 - 6.0-33.0 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 6.7-27.6 HB2 ARG 74 - QD2 LEU 393 far 0 98 0 - 7.1-20.3 HG LEU 118 - QD2 LEU 393 far 0 100 0 - 7.6-30.1 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 7.9-27.6 HG LEU 122 - QD2 LEU 393 far 0 100 0 - 8.0-36.7 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.1-16.7 QB ARG 46 - QD2 LEU 393 far 0 99 0 - 9.5-10.2 HB3 GLU 81 - QD2 LEU 393 far 0 98 0 - 9.5-31.1 HB3 GLU 125 - QD2 LEU 93 far 0 100 0 - 9.7-16.4 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 24 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 ARG 103 - QD2 LEU 93 far 7 97 8 - 3.7-7.0 QB GLU 76 - QD2 LEU 393 far 2 92 3 - 4.2-08.9 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 4.8-31.8 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 5.5-17.5 HB2 ARG 103 - QD2 LEU 393 far 0 97 0 - 5.9-32.7 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 5.9-12.0 QG PRO 75 - QD2 LEU 93 far 0 85 0 - 6.5-17.9 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 6.6-9.7 QG PRO 75 - QD2 LEU 393 far 0 85 0 - 6.7-11.5 QB ARG 70 - QD2 LEU 93 far 0 65 0 - 7.1-13.8 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 7.1-40.0 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 7.2-38.9 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.3-10.6 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.5-16.1 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 8.0-23.4 QB GLN 82 - QD2 LEU 393 far 0 99 0 - 8.1-13.2 QB GLN 82 - QD2 LEU 93 far 0 99 0 - 8.3-12.6 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 8.6-12.2 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 8.9-14.8 HB2 GLU 81 - QD2 LEU 393 far 0 99 0 - 8.9-31.3 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 9.5-25.8 HB2 GLU 113 - QD2 LEU 393 far 0 97 0 - 9.9-24.7 QB ARG 70 - QD2 LEU 393 far 0 65 0 - 10.0-08.8 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 14 assignments used, quality = 0.93: HG2 GLN 101 + QD2 LEU 93 OK 89 100 98 91 1.6-5.0 3503/3318=54...(12) QG GLN 105 + QD2 LEU 93 OK 33 68 50 97 3.1-8.8 2.9/1231=42, 2.9/1342=42...(9) HG2 GLU 85 - QD2 LEU 93 far 7 90 8 - 4.2-10.5 HB2 PRO 58 - QD2 LEU 93 far 6 85 8 - 3.4-11.7 HG2 GLN 101 - QD2 LEU 393 far 5 100 5 - 3.7-34.7 HG2 GLU 76 - QD2 LEU 393 far 0 95 0 - 5.9-20.3 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 6.5-17.7 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 7.1-15.2 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 7.2-10.9 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 7.5-31.6 HG2 GLU 85 - QD2 LEU 393 far 0 90 0 - 7.9-31.5 HB2 PRO 98 - QD2 LEU 393 far 0 71 0 - 8.1-40.0 HG2 GLU 114 - QD2 LEU 393 far 0 90 0 - 9.5-23.3 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 9.7-14.7 Violated in 4 structures by 0.10 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 22 assignments used, quality = 0.46: HG LEU 89 + QD1 LEU 93 OK 46 83 80 70 2.0-7.5 3266/2.1=46...(9) HG3 ARG 103 - QD1 LEU 93 far 10 99 10 - 3.5-9.7 QB LEU 84 - QD1 LEU 93 lone 6 100 43 15 2.3-11.5 3266/2.1=15 HB2 LEU 86 - QD1 LEU 393 far 2 95 3 - 4.7-27.8 HG3 PRO 109 - QD1 LEU 93 lone 2 100 23 7 4.4-9.1 3698/3299=5, 1682/3252=2 QE MET 83 - QD1 LEU 93 far 0 78 0 - 5.6-13.4 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 6.0-33.7 HG2 ARG 78 - QD1 LEU 393 far 0 89 0 - 6.1-20.7 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 6.1-9.3 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 6.2-14.9 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 6.4-28.4 QD LYS 80 - QD1 LEU 93 far 0 97 0 - 6.6-17.4 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.8-11.8 QB LEU 84 - QD1 LEU 393 far 0 100 0 - 7.2-14.2 HG2 ARG 78 - QD1 LEU 93 far 0 89 0 - 7.3-20.7 HG3 ARG 103 - QD1 LEU 393 far 0 99 0 - 7.5-35.0 QE MET 83 - QD1 LEU 393 far 0 78 0 - 7.9-03.4 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 8.1-14.4 HG3 PRO 109 - QD1 LEU 393 far 0 100 0 - 8.6-26.6 HG3 ARG 123 - QD1 LEU 393 far 0 100 0 - 9.6-39.4 Violated in 17 structures by 1.01 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 2 out of 18 assignments used, quality = 0.96: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 2.1-3.1 3.2=88, 3.0/877=35...(11) HB3 GLN 101 + QD1 LEU 93 OK 36 99 68 54 3.1-7.1 3.0/3273=17, 3267/2.1=13...(7) HB VAL 104 - QD1 LEU 93 poor 12 78 43 36 2.0-5.7 3.9/3299=19, 4.6/3301=16 HB3 GLU 81 - QD1 LEU 93 far 7 100 8 - 3.6-16.4 HG LEU 118 - QD1 LEU 93 far 2 98 3 - 3.0-9.6 HB3 ARG 103 - QD1 LEU 93 far 2 65 3 - 3.8-7.8 HB2 LEU 93 - QD1 LEU 393 far 0 95 0 - 5.0-33.7 HB3 GLN 101 - QD1 LEU 393 far 0 99 0 - 6.1-35.6 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 6.4-12.3 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 6.9-28.0 HB3 ARG 103 - QD1 LEU 393 far 0 65 0 - 7.0-33.2 HG LEU 118 - QD1 LEU 393 far 0 98 0 - 7.5-30.4 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 7.7-12.9 HB VAL 104 - QD1 LEU 393 far 0 78 0 - 8.3-30.9 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.3-14.3 HB3 GLU 81 - QD1 LEU 393 far 0 100 0 - 8.4-31.3 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 8.9-37.0 HB2 ARG 74 - QD1 LEU 393 far 0 78 0 - 9.2-20.5 Violated in 1 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 26 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 GLU 81 - QD1 LEU 93 far 12 99 13 - 3.4-16.7 HB2 ARG 103 - QD1 LEU 93 far 5 97 5 - 2.6-7.7 QB GLU 76 - QD1 LEU 393 far 5 92 5 - 3.6-09.0 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 5.7-10.9 HG LEU 93 - QD1 LEU 393 far 0 98 0 - 6.0-32.1 QG PRO 75 - QD1 LEU 93 far 0 85 0 - 6.1-16.2 QB GLN 82 - QD1 LEU 393 far 0 99 0 - 6.2-13.3 QB GLN 82 - QD1 LEU 93 far 0 99 0 - 6.3-13.3 QG PRO 75 - QD1 LEU 393 far 0 85 0 - 6.4-11.7 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 6.6-11.1 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 6.9-10.7 QB GLU 54 - QD1 LEU 393 far 0 96 0 - 7.1-23.9 QB ARG 70 - QD1 LEU 93 far 0 65 0 - 7.1-14.5 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 7.2-32.9 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 7.7-39.3 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.2-13.7 HB2 GLU 81 - QD1 LEU 393 far 0 99 0 - 8.3-31.5 QB ARG 70 - QD1 LEU 393 far 0 65 0 - 8.9-09.2 HB3 PRO 98 - QD1 LEU 393 far 0 89 0 - 8.9-40.3 HB2 PRO 109 - QD1 LEU 393 far 0 92 0 - 9.2-26.1 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 9.4-14.1 HB2 GLU 113 - QD1 LEU 393 far 0 97 0 - 9.4-25.1 QB GLU 76 - QD1 LEU 93 far 0 92 0 - 9.8-19.5 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 9.9-30.5 HB3 GLU 60 - QD1 LEU 93 far 0 100 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 3 out of 13 assignments used, quality = 0.90: HG2 GLN 101 + QD1 LEU 93 OK 70 100 85 83 1.8-6.2 3269/2.1=48, 3.0/3271=18...(11) QG GLN 105 + QD1 LEU 93 OK 50 68 78 95 1.9-7.6 2.9/1224=43, 3.5/3279=40...(10) HG2 GLU 85 + QD1 LEU 93 OK 29 90 38 87 2.5-10.5 2.5/3033=46...(4) HG2 GLU 76 - QD1 LEU 393 far 5 95 5 - 4.3-20.4 HB2 PRO 58 - QD1 LEU 93 far 4 85 5 - 4.7-12.9 HG2 GLN 101 - QD1 LEU 393 far 3 100 3 - 4.9-34.9 HG2 GLU 85 - QD1 LEU 393 far 2 90 3 - 5.3-31.6 HB2 PRO 58 - QD1 LEU 393 far 2 85 3 - 5.1-32.0 QG GLN 105 - QD1 LEU 393 far 0 68 0 - 5.6-17.8 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 6.2-11.3 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 6.6-12.6 HG2 GLU 114 - QD1 LEU 393 far 0 90 0 - 8.7-23.6 HB2 PRO 98 - QD1 LEU 393 far 0 71 0 - 8.9-40.3 Violated in 5 structures by 0.28 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.91: QB ALA 95 + HA LEU 93 OK 91 100 93 98 3.6-6.0 1725/3.6=59...(14) QB ALA 95 - HA LEU 393 far 2 100 3 - 5.7-36.2 QG ARG 48 - HA LEU 93 far 0 100 0 - 6.6-12.6 QG ARG 66 - HA LEU 93 far 0 73 0 - 6.7-16.6 QB ALA 43 - HA LEU 393 far 0 99 0 - 9.5-24.0 Violated in 18 structures by 0.90 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: HD3 PRO 109 - QD1 LEU 93 far 7 87 8 - 4.5-8.8 HA ARG 70 - QD1 LEU 93 far 0 100 0 - 7.6-15.6 HA ARG 70 - QD1 LEU 393 far 0 100 0 - 9.7-22.9 Violated in 20 structures by 2.87 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 109 - QD2 LEU 93 far 9 71 13 - 4.3-10.5 HA ARG 70 - QD2 LEU 93 far 0 99 0 - 8.1-15.3 Violated in 20 structures by 2.78 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 2 out of 7 assignments used, quality = 0.79: HA GLU 90 + HB2 LEU 93 OK 66 89 93 80 2.7-7.5 ~1147=45, ~1148=42...(4) HA PHE 92 + HB2 LEU 93 OK 37 63 100 59 5.1-6.0 ~428=26, 3.0/3236=20...(5) HA ILE 100 - HB2 LEU 93 far 5 97 5 - 5.3-10.6 HA GLU 90 - HB2 LEU 393 far 4 89 5 - 3.4-61.1 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 7.3-16.8 HA PHE 92 - HB2 LEU 393 far 0 63 0 - 8.5-59.7 HA ILE 100 - HB2 LEU 393 far 0 97 0 - 9.0-62.9 Violated in 2 structures by 0.02 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 2 out of 18 assignments used, quality = 0.80: HA LEU 89 + QD2 LEU 93 OK 58 73 95 83 1.6-5.8 3.6/1147=43, 4.3/3266=31...(8) HA GLN 105 + QD2 LEU 93 OK 52 93 60 92 2.6-8.5 3279/2.1=47, 2.9/3295=40...(9) HA PRO 112 - QD2 LEU 93 poor 14 83 45 39 3.1-11.5 111/3290=21, 108/3289=8...(7) HA GLN 91 - QD2 LEU 93 far 7 97 8 - 4.1-7.9 QA GLY 106 - QD2 LEU 93 far 5 99 5 - 4.3-9.1 HA GLN 91 - QD2 LEU 393 far 2 97 3 - 5.0-31.9 HA ALA 115 - QD2 LEU 93 far 2 76 3 - 5.0-11.5 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 6.4-32.7 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 6.4-14.0 HA PRO 112 - QD2 LEU 393 far 0 83 0 - 6.4-27.2 QA GLY 106 - QD2 LEU 393 far 0 99 0 - 7.0-16.4 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 7.6-11.4 HA ALA 115 - QD2 LEU 393 far 0 76 0 - 7.9-28.0 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 8.1-28.7 HA GLN 82 - QD2 LEU 93 far 0 99 0 - 8.4-13.5 HA GLN 105 - QD2 LEU 393 far 0 93 0 - 9.0-29.4 HA GLN 82 - QD2 LEU 393 far 0 99 0 - 9.9-28.6 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 9.9-19.2 Violated in 5 structures by 0.06 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 21 assignments used, quality = 0.74: HA GLN 105 + QD1 LEU 93 OK 74 100 83 89 2.1-7.0 2.9/3301=37, ~1217=35...(8) HA PHE 92 - QD1 LEU 93 poor 16 83 28 70 3.7-6.9 3.6/3300=45, 435/3298=19...(6) HA GLN 91 - QD1 LEU 93 far 15 100 15 - 2.3-7.9 QA GLY 106 - QD1 LEU 93 far 4 81 5 - 4.4-8.3 HA PRO 112 - QD1 LEU 93 lone 4 99 23 18 4.0-9.8 108/3296=8, 3278/2.1=7...(4) HA PRO 112 - QD1 LEU 393 far 2 99 3 - 4.8-27.5 HB3 SER 111 - QD1 LEU 93 far 2 81 3 - 4.4-12.6 HA GLN 91 - QD1 LEU 393 far 0 100 0 - 5.5-32.2 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 5.9-29.1 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 6.2-13.0 HB3 SER 79 - QD1 LEU 93 far 0 73 0 - 6.3-18.2 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 7.0-15.5 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 7.2-16.5 HA GLN 82 - QD1 LEU 393 far 0 83 0 - 7.5-28.8 HA PHE 92 - QD1 LEU 393 far 0 83 0 - 7.6-32.3 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 7.7-12.8 HD2 PRO 75 - QD1 LEU 93 far 0 65 0 - 7.7-16.7 HD2 PRO 75 - QD1 LEU 393 far 0 65 0 - 7.9-24.0 HB3 SER 111 - QD1 LEU 393 far 0 81 0 - 8.7-23.8 HA GLN 105 - QD1 LEU 393 far 0 100 0 - 8.8-29.6 HB3 SER 79 - QD1 LEU 393 far 0 73 0 - 9.4-26.8 Violated in 14 structures by 0.80 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.2-4.2 4.5=96, 1178/1.8=88...(15) H GLU 90 + HB2 LEU 93 OK 44 68 80 81 3.7-7.7 1147/3.2=47, 1148/3.2=42...(4) H GLY 94 - HB2 LEU 393 far 5 100 5 - 4.1-61.8 H GLU 90 - HB2 LEU 393 far 2 68 3 - 5.7-58.8 H ALA 117 - HB2 LEU 93 far 0 95 0 - 8.4-14.6 H ALA 61 - HB2 LEU 93 far 0 90 0 - 9.7-16.0 H VAL 77 - HB2 LEU 393 far 0 99 0 - 9.9-47.1 H ALA 61 - HB2 LEU 393 far 0 90 0 - 9.9-57.9 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 5 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 4.0=100 H LEU 93 - HB2 LEU 393 far 3 100 3 - 5.4-60.0 H LEU 62 - HB2 LEU 93 far 0 93 0 - 8.3-16.0 H LEU 45 - HB2 LEU 393 far 0 76 0 - 8.8-53.0 H LEU 62 - HB2 LEU 393 far 0 93 0 - 8.9-56.4 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 3.3-3.7 765=98, 3285/3.0=59...(14) H LEU 93 - HB3 LEU 393 far 5 99 5 - 4.5-61.0 HE1 HIS 51 - HB3 LEU 93 far 0 90 0 - 9.2-14.9 H LEU 62 - HB3 LEU 93 far 0 78 0 - 9.8-14.8 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 4 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.8-4.4 1178=97, 1176/1.8=91...(11) H GLY 94 - HB3 LEU 393 far 5 99 5 - 3.6-62.8 H ARG 123 - HB3 LEU 93 far 0 76 0 - 9.0-16.9 H ALA 117 - HB3 LEU 93 far 0 81 0 - 9.3-14.5 Violated in 2 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.89: QD PHE 92 + HG LEU 93 OK 81 83 100 98 2.3-5.7 4.9/3285=52, ~3290=52...(12) H LEU 96 + HG LEU 93 OK 40 100 43 93 4.8-7.4 1188/3265=55...(9) H LEU 96 - HG LEU 393 far 2 100 3 - 5.3-62.1 HE22 GLN 59 - HG LEU 393 far 0 73 0 - 7.5-56.3 QD PHE 92 - HG LEU 393 far 0 83 0 - 8.1-39.7 QD PHE 92 - QG PRO 75 far 0 77 0 - 8.7-19.0 QD PHE 92 - QG PRO 375 far 0 77 0 - 9.1-18.6 HE22 GLN 59 - QG PRO 75 far 0 68 0 - 9.6-23.7 Violated in 7 structures by 0.04 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.98: H LEU 93 + HG LEU 93 OK 98 99 100 100 1.9-4.4 3294/2.1=59, 765/3.0=57...(13) H LEU 93 - HG LEU 393 far 0 99 0 - 5.6-58.1 H LEU 62 - HG LEU 393 far 0 78 0 - 7.9-54.5 H LEU 62 - HG LEU 93 far 0 78 0 - 9.4-16.5 Violated in 9 structures by 0.17 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.94: H VAL 77 + QG PRO 75 OK 79 90 98 90 2.3-6.1 294/4.7=56, 304/2.2=50...(5) H GLY 94 + HG LEU 93 OK 73 73 100 100 2.7-5.5 3.6/389=70, 1176/3.0=65...(11) H GLY 94 - HG LEU 393 far 4 73 5 - 3.5-59.9 H ARG 123 - HG LEU 93 far 0 95 0 - 8.6-17.4 H VAL 77 - HG LEU 393 far 0 85 0 - 9.5-45.2 H ALA 61 - HG LEU 393 far 0 95 0 - 9.5-56.0 Violated in 2 structures by 0.02 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 1 out of 14 assignments used, quality = 0.37: HA GLU 85 + QD1 LEU 93 OK 37 60 68 92 1.9-9.8 3032=57, 2.5/3033=55...(5) HA ALA 102 - QD1 LEU 93 poor 15 57 65 41 3.2-7.9 1591/1224=19...(5) HA GLU 85 - QD1 LEU 393 far 3 60 5 - 5.4-30.9 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 6.1-14.4 HA TYR 52 - QD1 LEU 93 far 0 100 0 - 6.1-11.0 HA ALA 102 - QD1 LEU 393 far 0 57 0 - 6.7-34.6 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.2-12.8 HD2 PRO 58 - QD1 LEU 393 far 0 97 0 - 7.6-34.5 HA TYR 52 - QD1 LEU 393 far 0 100 0 - 8.2-33.0 HA ARG 74 - QD1 LEU 393 far 0 57 0 - 8.6-22.3 HA ARG 74 - QD1 LEU 93 far 0 57 0 - 8.6-18.7 HA ALA 63 - QD1 LEU 93 far 0 100 0 - 9.3-16.8 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 9.7-25.3 HA GLU 114 - QD1 LEU 393 far 0 92 0 - 9.9-26.1 Violated in 10 structures by 1.36 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 2 out of 12 assignments used, quality = 0.74: HA LEU 96 + QD2 LEU 93 OK 50 83 65 94 4.5-9.0 4.1/3318=70, 3.0/3289=35...(7) HA GLU 85 + QD2 LEU 93 OK 48 95 55 91 4.0-9.6 3032/2.1=84, ~3033=45, 325/369=2 HD2 PRO 58 - QD2 LEU 93 far 5 100 5 - 5.3-12.9 HA TYR 52 - QD2 LEU 93 far 5 92 5 - 5.9-9.7 HA LEU 96 - QD2 LEU 393 far 2 83 3 - 5.6-36.0 HA ALA 42 - QD2 LEU 393 far 0 65 0 - 6.4-25.0 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 7.7-15.0 HA GLU 85 - QD2 LEU 393 far 0 95 0 - 7.7-30.6 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 8.5-15.2 HA2 GLY 39 - QD2 LEU 393 far 0 73 0 - 8.8-20.2 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 9.1-32.6 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 9.9-34.1 Violated in 13 structures by 0.50 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + QD2 LEU 93 OK 92 96 98 98 1.6-4.2 2.2/3290=58, 148/3318=56...(15) H LEU 96 + QD2 LEU 93 OK 82 100 88 95 3.2-6.8 1188/3318=60...(10) H LEU 96 - QD2 LEU 393 far 5 100 5 - 3.6-35.5 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 6.5-16.8 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 7.1-14.5 HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 7.5-30.8 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 = 0.95: QE PHE 92 + QD2 LEU 93 OK 95 100 98 98 1.9-4.8 165/3318=72, 2.2/3289=43...(13) HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 6.7-13.1 QD PHE 50 - QD2 LEU 93 far 0 65 0 - 6.7-9.7 QE PHE 92 - QD2 LEU 393 far 0 100 0 - 7.4-17.2 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 9.1-15.6 Violated in 3 structures by 0.14 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 9 assignments used, quality = 0.98: HE21 GLN 101 + QD2 LEU 93 OK 91 92 100 99 2.7-5.9 1201/3318=68...(10) H ALA 95 + QD2 LEU 93 OK 75 78 100 96 3.9-6.5 4.6/3292=58...(8) HE21 GLN 101 - QD2 LEU 393 far 5 92 5 - 2.2-36.1 H ALA 95 - QD2 LEU 393 far 4 78 5 - 4.1-34.6 H LEU 122 - QD2 LEU 93 far 2 98 3 - 6.2-10.9 HE21 GLN 59 - QD2 LEU 93 far 2 87 3 - 6.6-13.9 H GLY 57 - QD2 LEU 93 far 0 83 0 - 8.0-13.1 HE21 GLN 59 - QD2 LEU 393 far 0 87 0 - 8.0-31.2 H LEU 122 - QD2 LEU 393 far 0 98 0 - 8.9-34.7 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 2.5-4.7 1180=89, 3.6/881=81...(19) H GLY 94 - QD2 LEU 393 far 5 99 5 - 3.1-33.6 H ALA 117 - QD2 LEU 93 far 4 81 5 - 5.8-12.6 H ARG 123 - QD2 LEU 93 far 0 76 0 - 6.8-12.5 H ALA 61 - QD2 LEU 93 far 0 99 0 - 7.0-12.2 H VAL 77 - QD2 LEU 393 far 0 100 0 - 7.5-21.6 H ALA 117 - QD2 LEU 393 far 0 81 0 - 9.2-29.0 H ARG 123 - QD2 LEU 393 far 0 76 0 - 9.6-36.8 H ALA 61 - QD2 LEU 393 far 0 99 0 - 9.9-30.5 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 1 out of 8 assignments used, quality = 0.94: H VAL 104 + QD2 LEU 93 OK 94 99 100 95 2.7-5.1 3299/2.1=66, 725/3318=64...(4) H ALA 115 - QD2 LEU 93 far 7 97 8 - 5.7-12.7 H GLY 121 - QD2 LEU 93 far 0 99 0 - 6.6-11.7 H GLU 41 - QD2 LEU 393 far 0 100 0 - 6.8-22.5 H VAL 104 - QD2 LEU 393 far 0 99 0 - 7.0-32.1 H ARG 70 - QD2 LEU 93 far 0 100 0 - 7.9-14.1 H ALA 115 - QD2 LEU 393 far 0 97 0 - 8.2-26.7 H GLY 121 - QD2 LEU 393 far 0 99 0 - 9.2-33.2 Violated in 5 structures by 0.08 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-4.1 2718/2.1=78, 3.0/881=74...(18) H LEU 93 - QD2 LEU 393 far 5 100 5 - 4.8-32.2 H LEU 62 - QD2 LEU 93 far 0 93 0 - 6.3-12.1 H LEU 45 - QD2 LEU 393 far 0 76 0 - 7.8-26.2 H GLN 64 - QD2 LEU 93 far 0 100 0 - 7.9-13.1 HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 8.0-13.1 H LEU 62 - QD2 LEU 393 far 0 93 0 - 8.3-29.2 HE1 HIS 51 - QD2 LEU 393 far 0 73 0 - 9.8-36.5 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 6 assignments used, quality = 0.93: H GLN 105 + QD2 LEU 93 OK 93 98 95 100 1.8-7.1 1217/2.1=97...(9) H GLU 60 - QD2 LEU 93 far 0 97 0 - 7.9-14.4 H GLN 105 - QD2 LEU 393 far 0 98 0 - 8.1-31.3 H CYS 69 - QD2 LEU 93 far 0 83 0 - 8.6-12.9 H SER 79 - QD2 LEU 393 far 0 68 0 - 9.7-23.9 H SER 79 - QD2 LEU 93 far 0 68 0 - 10.0-17.3 Violated in 3 structures by 0.19 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + QD1 LEU 93 OK 95 96 100 100 1.8-5.6 ~3290=58, 4.9/3300=54...(19) H LEU 96 + QD1 LEU 93 OK 84 100 88 96 4.2-6.8 3289/2.1=44, 1864/877=32...(11) H LEU 96 - QD1 LEU 393 far 2 100 3 - 6.1-35.9 HE22 GLN 59 - QD1 LEU 393 far 2 90 3 - 4.9-31.2 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 8.2-15.6 QD PHE 92 - QD1 LEU 393 far 0 96 0 - 8.3-17.2 Violated in 1 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 4 assignments used, quality = 0.89: HE21 GLN 105 + QD1 LEU 93 OK 89 99 90 100 2.0-7.7 1224=88, 1342/2.1=85...(10) HE21 GLN 105 - QD1 LEU 393 far 5 99 5 - 4.3-33.0 QD PHE 47 - QD1 LEU 93 far 2 99 3 - 6.3-10.4 QD PHE 47 - QD1 LEU 393 far 0 99 0 - 8.3-12.9 Violated in 4 structures by 0.42 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 1.4-5.0 1176/3.2=78, 1180/2.1=73...(16) H GLY 94 - QD1 LEU 393 far 5 99 5 - 4.9-34.0 H ALA 117 - QD1 LEU 93 far 2 81 3 - 5.2-11.3 H VAL 77 - QD1 LEU 393 far 0 100 0 - 6.2-21.8 H ALA 61 - QD1 LEU 93 far 0 99 0 - 8.0-14.1 H ALA 61 - QD1 LEU 393 far 0 99 0 - 8.1-30.9 H ALA 117 - QD1 LEU 393 far 0 81 0 - 8.7-29.4 H ARG 123 - QD1 LEU 93 far 0 76 0 - 8.7-13.9 H VAL 77 - QD1 LEU 93 far 0 100 0 - 10.0-20.4 Violated in 4 structures by 0.03 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 1 out of 9 assignments used, quality = 0.84: H VAL 104 + QD1 LEU 93 OK 84 90 100 93 3.4-5.8 3293/2.1=81, 4.6/3301=50...(4) H ALA 115 - QD1 LEU 93 poor 20 100 20 - 4.7-10.3 H GLY 121 - QD1 LEU 93 far 0 90 0 - 6.8-12.5 H ALA 115 - QD1 LEU 393 far 0 100 0 - 7.1-27.0 H GLU 41 - QD1 LEU 393 far 0 95 0 - 7.7-22.8 H ARG 70 - QD1 LEU 93 far 0 96 0 - 7.7-14.4 H VAL 104 - QD1 LEU 393 far 0 90 0 - 8.1-32.4 H ARG 70 - QD1 LEU 393 far 0 96 0 - 9.5-23.6 H GLY 121 - QD1 LEU 393 far 0 90 0 - 9.5-33.5 Violated in 6 structures by 0.13 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.6-4.1 2718/2.1=81, 3294/2.1=75...(16) H LEU 93 - QD1 LEU 393 far 0 100 0 - 6.6-32.5 H LEU 62 - QD1 LEU 93 far 0 93 0 - 6.6-13.8 H LEU 62 - QD1 LEU 393 far 0 93 0 - 6.8-29.7 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.0-15.1 H LEU 45 - QD1 LEU 393 far 0 76 0 - 9.8-26.6 Violated in 1 structures by 0.01 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.71: H GLN 105 + QD1 LEU 93 OK 71 71 100 100 2.5-5.7 1217/2.1=71, 2.9/3279=70...(11) H SER 79 - QD1 LEU 393 far 0 97 0 - 8.1-24.1 H GLU 60 - QD1 LEU 393 far 0 68 0 - 8.5-30.5 H GLU 60 - QD1 LEU 93 far 0 68 0 - 8.9-16.2 H GLN 105 - QD1 LEU 393 far 0 71 0 - 9.0-31.5 H SER 79 - QD1 LEU 93 far 0 97 0 - 9.0-17.7 Violated in 3 structures by 0.11 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.92: HE22 GLN 101 + HA2 GLY 94 OK 92 99 95 97 3.3-6.0 433/2.9=45, 456/1.8=36...(12) HE22 GLN 105 - HA2 GLY 94 far 7 71 10 - 3.4-14.2 HE22 GLN 101 - HA2 GLY 394 far 2 99 3 - 4.3-67.5 HE22 GLN 105 - HA2 GLY 394 far 2 71 3 - 4.8-62.1 Violated in 10 structures by 0.56 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.96: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.7-3.6 3.5=100 HE21 GLN 101 + HA2 GLY 94 OK 36 99 38 97 3.5-6.6 1.7/3302=54, ~3306=39...(15) HE21 GLN 101 - HA2 GLY 394 far 2 99 3 - 5.2-66.9 H ALA 95 - HA2 GLY 394 far 0 93 0 - 7.2-64.7 H GLY 57 - HA2 GLY 94 far 0 96 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.6 2.9=100 H GLY 94 - HA2 GLY 394 far 0 99 0 - 6.9-63.8 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 4 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 4.2-5.1 422/2.9=91, 439/3.5=41...(13) H LEU 93 - HA2 GLY 394 far 0 99 0 - 6.6-61.6 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 7.7-14.6 H LEU 62 - HA2 GLY 94 far 0 78 0 - 10.0-13.2 Violated in 12 structures by 0.06 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.94: HE22 GLN 101 + HA3 GLY 94 OK 94 99 98 97 1.9-4.7 433/2.9=47, 1.7/3307=47...(11) HE22 GLN 105 - HA3 GLY 94 far 11 71 15 - 1.9-15.3 HE22 GLN 101 - HA3 GLY 394 far 5 99 5 - 2.9-68.7 HE22 GLN 105 - HA3 GLY 394 far 4 71 5 - 4.1-63.3 Violated in 2 structures by 0.21 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 4 assignments used, quality = 0.99: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.6-3.5 3.5=100 HE21 GLN 101 + HA3 GLY 94 OK 91 99 95 97 1.9-5.3 1.7/3306=53, ~3302=41...(15) HE21 GLN 101 - HA3 GLY 394 far 2 99 3 - 4.0-68.1 H ALA 95 - HA3 GLY 394 far 0 93 0 - 5.9-66.1 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.3-2.9 2.9=100 H GLY 94 - HA3 GLY 394 far 0 93 0 - 5.2-65.1 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 3 assignments used, quality = 0.97: H LEU 93 + HA3 GLY 94 OK 97 99 100 99 4.6-5.5 422/2.9=90, 439/3.5=40...(9) H LEU 93 - HA3 GLY 394 far 2 99 3 - 5.4-63.0 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 8.9-15.0 Violated in 18 structures by 0.37 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 7 assignments used, quality = 0.74: QB ALA 61 + QB ALA 95 OK 54 65 95 87 3.7-5.7 1667/1723=30...(10) HG LEU 96 + QB ALA 95 OK 43 99 45 96 4.1-6.5 2.1/3311=54, 1185/3.7=51...(12) HG2 GLN 91 - QB ALA 95 far 5 63 8 - 4.0-8.3 HG2 GLN 91 - QB ALA 395 far 3 63 5 - 1.8-31.3 HG LEU 96 - QB ALA 395 far 0 99 0 - 5.7-37.2 QB ALA 61 - QB ALA 395 far 0 65 0 - 6.5-11.2 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.6-11.9 Violated in 19 structures by 0.52 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QB ALA 95 OK 92 100 93 100 3.7-5.9 252/246=66, 1189/3.7=58...(18) QD2 LEU 96 - QB ALA 395 far 5 100 5 - 3.2-14.8 Violated in 18 structures by 0.78 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.4-3.6 931=99, 1189/3.0=53...(22) QD2 LEU 96 - HA LEU 396 far 5 99 5 - 3.5-39.6 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 5 99 5 - 5.3-36.0 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 5 99 5 - 4.1-13.9 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 4 out of 11 assignments used, quality = 0.99: HG3 GLN 101 + HB3 LEU 96 OK 95 100 95 100 1.7-7.0 ~4096=69, 4090/1.8=64...(32) HB3 PRO 97 + HB3 LEU 96 OK 68 95 73 100 4.8-6.9 ~3408=46, ~1748=39...(24) HB2 GLN 101 + HB3 LEU 96 OK 42 98 43 100 1.4-7.7 3506/3.2=60, 3.0/3335=54...(33) HB3 PRO 58 + HB3 LEU 96 OK 24 65 58 64 3.9-11.3 3323/3.2=16, ~3324=16...(11) HG3 GLN 101 - HB3 LEU 396 far 10 100 10 - 3.3-66.1 HB2 GLN 101 - HB3 LEU 396 far 10 98 10 - 5.5-64.5 HB3 PRO 97 - HB3 LEU 396 far 7 95 8 - 5.1-70.1 HB2 GLU 41 - HB3 LEU 396 far 2 100 3 - 6.0-52.7 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.2-9.7 QB GLU 99 - HB3 LEU 396 far 0 100 0 - 6.9-51.5 HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 7.4-62.9 Violated in 2 structures by 0.07 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 4 out of 16 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 97 100 100 97 2.1-3.1 3.2=72, 1743/2.1=25...(20) QG2 ILE 100 + QD1 LEU 96 OK 86 90 95 100 1.4-6.3 1609=84, 3465/2.1=46...(35) QD1 LEU 93 + QD1 LEU 96 OK 75 85 95 93 1.6-8.1 2.1/3318=55, 4.0/3332=26...(16) QG1 VAL 88 + QD1 LEU 96 OK 27 98 43 66 3.2-12.1 8193=55, 2760/148=11...(7) QD1 LEU 118 - QD1 LEU 96 poor 18 90 20 - 3.2-13.0 HB3 LEU 96 - QD1 LEU 396 far 5 100 5 - 3.0-36.0 QG2 ILE 100 - QD1 LEU 396 far 5 90 5 - 2.2-12.0 QD1 LEU 93 - QD1 LEU 396 far 4 85 5 - 4.1-11.2 QD2 LEU 118 - QD1 LEU 96 far 2 100 3 - 4.3-14.3 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 5.8-09.1 QD1 LEU 118 - QD1 LEU 396 far 0 90 0 - 6.3-08.3 QD2 LEU 86 - QD1 LEU 396 far 0 68 0 - 6.8-06.4 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 7.5-08.2 QD2 LEU 86 - QD1 LEU 96 far 0 68 0 - 8.1-13.9 QG1 VAL 77 - QD1 LEU 96 far 0 95 0 - 8.5-21.1 QG1 VAL 77 - QD1 LEU 396 far 0 95 0 - 9.2-99.3 Violated in 1 structures by 0.01 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 6 assignments used, quality = 0.92: QD2 LEU 93 + QD1 LEU 96 OK 92 100 95 97 1.5-8.7 881/3332=39, 2.1/3265=28...(21) QD1 LEU 89 - QD1 LEU 96 far 6 76 8 - 3.7-12.7 QD2 LEU 93 - QD1 LEU 396 far 5 100 5 - 2.4-10.9 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 6.3-11.5 HG LEU 73 - QD1 LEU 96 far 0 100 0 - 9.0-18.3 QD1 LEU 45 - QD1 LEU 396 far 0 65 0 - 9.8-05.4 Violated in 4 structures by 0.38 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.85: QG1 VAL 119 + QD1 LEU 96 OK 85 100 85 100 1.5-9.0 3951=99, 3949/2.1=67...(18) QG2 VAL 88 - QD1 LEU 96 poor 16 78 20 - 4.2-13.4 QG1 VAL 119 - QD1 LEU 396 far 15 100 15 - 1.8-11.0 QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 9.6-08.1 Violated in 3 structures by 0.66 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 3 out of 6 assignments used, quality = 0.94: QB ALA 115 + QD1 LEU 96 OK 75 98 78 98 3.3-12.9 1679=79, 1688/165=54...(11) HB3 LEU 93 + QD1 LEU 96 OK 62 65 95 100 1.8-8.5 3.2/3318=76, 3.0/3332=73...(15) HG LEU 62 + QD1 LEU 96 OK 36 100 48 76 4.6-14.2 2288/8193=35, 180/165=29...(6) HB3 LEU 93 - QD1 LEU 396 far 7 65 10 - 1.9-35.1 QB ALA 115 - QD1 LEU 396 far 5 98 5 - 4.6-07.9 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 7.0-30.9 Violated in 1 structures by 0.21 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.4 3.2=100 HG12 ILE 100 + QD1 LEU 96 OK 59 63 95 99 2.8-7.0 3.2/1609=61, ~3472=39...(23) HB2 LEU 96 - QD1 LEU 396 far 5 100 5 - 3.5-35.2 HG12 ILE 100 - QD1 LEU 396 far 2 63 3 - 2.8-35.7 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 5.6-37.5 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 5.9-12.7 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.2-15.3 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 7.9-15.7 QB ALA 117 - QD1 LEU 396 far 0 65 0 - 8.2-08.4 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.7-17.0 HB3 ARG 78 - QD1 LEU 96 far 0 81 0 - 9.0-23.7 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 5 92 5 - 4.6-10.5 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.0-12.9 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 5.1-36.4 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 5.3-36.0 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 6.2-17.1 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 6.5-10.3 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.5-19.5 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 8.4-26.7 HB2 LYS 80 - QD1 LEU 96 far 0 100 0 - 9.0-20.7 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.3-15.4 HB2 ARG 124 - QD1 LEU 396 far 0 85 0 - 9.3-38.6 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 12 assignments used, quality = 0.99: HB2 GLN 101 + QD1 LEU 96 OK 88 98 90 100 2.6-7.7 3.0/3331=57, 3506=51...(35) HG3 GLN 101 + QD1 LEU 96 OK 80 100 80 100 2.0-6.1 1.8/3503=62, 4092=54...(35) HB3 PRO 58 + QD1 LEU 96 OK 44 65 78 87 3.5-12.4 2139/3951=28...(15) HG3 GLN 101 - QD1 LEU 396 far 10 100 10 - 2.8-36.7 HB3 PRO 97 - QD1 LEU 96 far 9 95 10 - 3.9-6.6 HB3 PRO 97 - QD1 LEU 396 far 7 95 8 - 4.9-40.0 HB2 GLU 41 - QD1 LEU 396 far 5 100 5 - 4.8-25.4 HB2 GLN 101 - QD1 LEU 396 far 5 98 5 - 3.6-35.3 HB3 PRO 58 - QD1 LEU 396 far 3 65 5 - 4.8-34.1 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 5.9-7.4 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 6.3-24.6 HB2 GLU 125 - QD1 LEU 396 far 0 97 0 - 9.3-35.9 Violated in 4 structures by 0.18 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 12 assignments used, quality = 0.97: HG2 GLN 101 + QD1 LEU 96 OK 94 99 95 100 1.9-6.7 3503=92, 1.8/4092=65...(30) HB2 PRO 58 + QD1 LEU 96 OK 47 71 70 96 4.0-12.5 168/182=40, 2131/1754=37...(13) QG GLU 99 - QD1 LEU 96 poor 17 57 30 - 4.2-7.3 HG2 GLN 101 - QD1 LEU 396 far 12 99 13 - 1.9-35.4 HB2 PRO 58 - QD1 LEU 396 far 4 71 5 - 5.0-32.7 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 5.7-24.1 HG2 GLU 85 - QD1 LEU 96 far 0 78 0 - 6.2-14.1 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.5-19.3 HG2 GLU 76 - QD1 LEU 396 far 0 85 0 - 7.9-21.2 HG2 GLU 85 - QD1 LEU 396 far 0 78 0 - 8.4-32.3 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 9.0-24.4 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.5-15.6 Violated in 3 structures by 0.17 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 2 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 2.4-4.8 3376=92, 3327/2.1=91...(29) QD ARG 103 + QD1 LEU 96 OK 30 97 38 83 3.3-10.2 3561/725=48...(6) QD ARG 103 - QD1 LEU 396 far 14 97 15 - 4.5-20.1 HD3 PRO 97 - QD1 LEU 396 far 10 100 10 - 2.6-36.9 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 8.6-12.9 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 10 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.3-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 56 63 90 100 1.6-6.4 2.1/3472=78, 3.2/3465=64...(27) HB2 LEU 96 - QD2 LEU 396 far 7 100 8 - 3.8-37.7 HG12 ILE 100 - QD2 LEU 396 far 2 63 3 - 4.8-38.2 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 5.8-40.0 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.1-12.0 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.3-13.9 QB ALA 117 - QD2 LEU 396 far 0 65 0 - 7.7-10.5 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.9-14.0 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 9.9-07.3 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.4-3.7 3414=89, 1.8/1751=82...(28) HD3 PRO 97 - QD2 LEU 396 far 7 100 8 - 2.0-39.4 QD ARG 103 - QD2 LEU 96 far 5 97 5 - 3.8-9.9 QD ARG 103 - QD2 LEU 396 far 2 97 3 - 4.8-22.3 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.9-15.1 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 9.1-13.0 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 9.4-32.3 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 6 assignments used, quality = 0.98: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.3-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 56 83 68 100 1.8-8.7 ~3472=60, 3468/2.1=56...(17) HB2 LEU 96 - HG LEU 396 far 5 95 5 - 4.8-64.4 HG12 ILE 100 - HG LEU 396 far 2 83 3 - 5.4-65.0 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 6.5-15.5 HB3 LEU 122 - HG LEU 396 far 0 96 0 - 7.4-67.0 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 12 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 70 73 95 100 1.7-8.4 1609/2.1=71, 3465/2.1=68...(20) QD1 LEU 93 + HG LEU 96 OK 42 97 45 98 2.9-9.0 ~3318=62, 4.0/3330=51...(9) QG1 VAL 88 - HG LEU 96 far 13 89 15 - 5.3-13.0 HB3 LEU 96 - HG LEU 396 far 5 100 5 - 4.1-65.2 QG2 ILE 100 - HG LEU 396 far 2 73 3 - 4.6-36.2 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 5.8-14.9 QD1 LEU 93 - HG LEU 396 far 0 97 0 - 6.0-35.2 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 6.4-16.7 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 7.4-32.6 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 8.3-31.7 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 9.4-31.6 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 1 out of 8 assignments used, quality = 0.93: HA LEU 93 + HG LEU 96 OK 93 98 95 100 1.4-8.5 3332/2.1=88, 3260/2.1=60...(14) HA3 GLY 94 - HG LEU 96 poor 18 65 28 - 4.4-8.5 HA2 GLY 94 - HG LEU 96 far 10 100 10 - 5.4-8.9 HA LEU 93 - HG LEU 396 far 5 98 5 - 3.9-64.0 HA3 GLY 94 - HG LEU 396 far 0 65 0 - 6.9-66.5 HA LEU 62 - HG LEU 96 far 0 83 0 - 7.1-15.9 HA2 GLY 94 - HG LEU 396 far 0 100 0 - 8.5-65.2 HA LEU 84 - HG LEU 96 far 0 100 0 - 9.7-18.3 Violated in 5 structures by 0.31 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 101 + QD1 LEU 96 OK 95 100 95 100 1.6-8.6 3500=90, 3509/3.2=49...(36) HA GLN 101 - QD1 LEU 396 far 5 100 5 - 2.5-34.4 Violated in 1 structures by 0.25 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.95: HA LEU 93 + QD1 LEU 96 OK 95 100 95 100 1.5-8.2 3261=76, 881/3318=53...(19) HA LEU 93 - QD1 LEU 396 far 5 100 5 - 3.4-34.9 HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 5.1-8.3 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 5.2-14.7 HA2 GLY 94 - QD1 LEU 396 far 0 100 0 - 5.5-35.8 HA LEU 84 - QD1 LEU 96 far 0 98 0 - 7.1-16.6 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 8.4-29.5 Violated in 1 structures by 0.24 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 2 out of 6 assignments used, quality = 0.98: HG2 GLN 101 + HB3 LEU 96 OK 97 99 98 100 2.0-6.2 4096/1.8=98, 3503/3.2=83...(27) HB2 PRO 58 + HB3 LEU 96 OK 21 71 40 73 4.1-11.7 3324/3.2=27, ~8178=23...(10) HG2 GLN 101 - HB3 LEU 396 far 15 99 15 - 3.2-64.6 QG GLU 99 - HB3 LEU 96 lone 5 57 48 17 4.6-9.2 2230/3467=8, ~1747=6...(4) QG GLU 99 - HB3 LEU 396 far 3 57 5 - 4.8-50.7 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 8.4-61.3 Violated in 3 structures by 0.08 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.1-3.9 4.6=100 HD3 PRO 97 - HB3 LEU 396 far 10 100 10 - 3.0-66.4 QD ARG 103 - HB3 LEU 96 far 7 97 8 - 5.5-10.6 QD ARG 103 - HB3 LEU 396 far 0 97 0 - 7.0-46.0 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.93: HA GLN 101 + HB3 LEU 96 OK 93 98 95 100 2.1-7.2 3509/1.8=97, 3331/3.2=86...(32) HA GLN 101 - HB3 LEU 396 far 12 98 13 - 5.5-63.4 Violated in 11 structures by 0.49 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 12 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 1.1-4.5 4.6=100 HA3 GLY 94 - HB3 LEU 96 far 17 100 18 - 5.3-7.8 HD3 PRO 58 - HB3 LEU 96 far 11 76 15 - 5.6-10.9 HD2 PRO 97 - HB3 LEU 396 far 5 68 8 - 2.1-67.7 HA3 GLY 94 - HB3 LEU 396 far 0 100 0 - 6.4-66.4 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 6.9-63.1 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.1-14.0 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.5-14.2 HD3 PRO 112 - HB3 LEU 96 far 0 93 0 - 8.9-18.3 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 9.1-19.6 HA ARG 66 - HB3 LEU 96 far 0 99 0 - 9.3-18.9 HA VAL 104 - HB3 LEU 396 far 0 100 0 - 9.9-59.4 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.97: HG2 GLN 101 + HB2 LEU 96 OK 97 99 98 100 1.8-5.6 3503/3.2=72, 4096=70...(28) HG2 GLN 101 - HB2 LEU 396 far 15 99 15 - 2.4-63.7 HB2 PRO 58 - HB2 LEU 96 far 5 71 8 - 5.2-12.5 QG GLU 99 - HB2 LEU 96 far 3 57 5 - 5.8-10.3 QG GLU 99 - HB2 LEU 396 far 0 57 0 - 6.3-49.9 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 8.4-60.3 HG2 GLU 85 - HB2 LEU 96 far 0 78 0 - 9.2-16.5 Violated in 3 structures by 0.06 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 0.9-4.8 4.6=100 HD3 PRO 97 - HB2 LEU 396 far 10 97 10 - 3.8-65.4 QD ARG 103 - HB2 LEU 96 far 4 85 5 - 5.9-10.5 QD ARG 103 - HB2 LEU 396 far 0 85 0 - 7.3-45.1 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.91: HA GLN 101 + HB2 LEU 96 OK 91 98 93 100 2.4-7.7 3509=97, 3331/3.2=79...(33) HA GLN 101 - HB2 LEU 396 far 10 98 10 - 4.5-62.5 Violated in 9 structures by 0.50 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 2 out of 10 assignments used, quality = 0.76: HA3 GLY 94 + HB2 LEU 96 OK 65 100 68 97 5.1-6.6 3306/1206=39, ~1181=33...(13) HA2 GLY 94 + HB2 LEU 96 OK 30 65 48 95 5.8-7.7 ~1181=33, ~3368=31...(13) HA3 GLY 94 - HB2 LEU 396 far 5 100 5 - 6.0-65.6 HA LEU 62 - HB2 LEU 96 far 2 100 3 - 6.1-15.3 HA2 GLY 94 - HB2 LEU 396 far 0 65 0 - 7.5-64.3 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.5-14.6 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 8.0-18.1 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.3-19.5 HA VAL 104 - HB2 LEU 396 far 0 95 0 - 9.8-58.4 HA LEU 84 - HB2 LEU 96 far 0 81 0 - 9.9-18.3 Violated in 20 structures by 0.69 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 2.3-3.3 3.8=100 HD2 PRO 97 - HA LEU 396 far 4 85 5 - 4.2-69.0 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 5.8-12.9 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 5.8-7.0 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 6.9-64.4 HA3 GLY 94 - HA LEU 396 far 0 97 0 - 7.2-67.9 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.1-15.3 HA VAL 104 - HA LEU 396 far 0 100 0 - 9.2-60.8 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.4-15.4 Violated in 1 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.3-3.5 3.8=100 HD3 PRO 97 - HA LEU 396 far 5 97 5 - 5.3-67.7 QD ARG 103 - HA LEU 396 far 0 85 0 - 7.2-47.2 QD ARG 103 - HA LEU 96 far 0 85 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.82: QB TYR 52 + HA LEU 96 OK 82 87 100 95 1.9-6.0 8179/931=74, 3382/3.8=57...(5) QB TYR 52 - HA LEU 396 far 0 87 0 - 6.4-46.6 Violated in 1 structures by 0.06 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 12 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.4-5.5 3408=100, 2.3/3383=90...(11) HB VAL 119 - HA LEU 96 poor 19 93 20 - 5.2-16.2 QG GLU 54 - HA LEU 96 poor 19 83 23 - 4.8-11.3 HB VAL 119 - HA LEU 396 far 7 93 8 - 4.4-65.6 HG2 PRO 58 - HA LEU 96 far 6 76 8 - 6.1-14.5 HG2 PRO 97 - HA LEU 396 far 5 100 5 - 5.1-69.5 QG GLU 54 - HA LEU 396 far 4 83 5 - 4.7-52.4 QG GLU 125 - HA LEU 396 far 0 83 0 - 7.0-48.1 HG2 PRO 58 - HA LEU 396 far 0 76 0 - 7.4-64.7 HB2 LEU 89 - HA LEU 96 far 0 87 0 - 8.5-12.7 HB2 LEU 89 - HA LEU 396 far 0 87 0 - 9.5-62.7 QB GLN 107 - HA LEU 396 far 0 92 0 - 9.9-39.6 Violated in 9 structures by 0.10 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 4 out of 12 assignments used, quality = 0.95: HG3 GLN 101 + HA LEU 96 OK 73 97 75 100 4.1-8.4 4092/4.1=53, ~4096=53...(18) HB3 PRO 97 + HA LEU 96 OK 61 63 98 99 4.8-5.9 2.3/3408=89, 3.0/3383=78...(9) HB3 PRO 58 + HA LEU 96 OK 33 96 53 65 4.6-13.3 2141/3.8=21, 8178/931=19...(9) HB2 GLN 101 + HA LEU 96 OK 32 99 33 100 3.5-8.5 4062/4.1=52...(23) HG3 GLN 101 - HA LEU 396 far 10 97 10 - 4.0-67.6 HB2 GLN 101 - HA LEU 396 far 2 99 3 - 5.5-65.9 HB3 PRO 97 - HA LEU 396 far 0 63 0 - 6.9-71.5 HB2 GLU 41 - HA LEU 396 far 0 97 0 - 7.1-54.3 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.2-9.3 HB3 PRO 58 - HA LEU 396 far 0 96 0 - 7.3-64.3 HB2 GLU 125 - HA LEU 396 far 0 100 0 - 8.1-66.0 QB GLU 99 - HA LEU 396 far 0 89 0 - 8.1-52.6 Violated in 3 structures by 0.05 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 1.7-5.2 240=100, 2.2/252=89...(21) QE TYR 52 - QD2 LEU 396 far 10 100 10 - 2.5-23.1 Violated in 5 structures by 0.17 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 2.2-4.3 1189=79, 1185/2.1=70...(19) QD PHE 92 + QD2 LEU 96 OK 80 95 85 100 3.0-8.7 148/2.1=55, 2.2/167=53...(24) H LEU 96 - QD2 LEU 396 far 5 100 5 - 3.5-39.0 QD PHE 92 - QD2 LEU 396 far 5 95 5 - 3.6-20.0 HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 5.2-13.2 HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 7.7-34.3 Violated in 11 structures by 0.10 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.90: QE PHE 92 + QD2 LEU 96 OK 90 100 90 100 2.0-8.8 167=100, 165/2.1=82...(23) QE PHE 92 - QD2 LEU 396 far 5 100 5 - 2.9-20.4 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 6.8-9.6 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.1-18.6 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 8.3-37.6 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 8.7-11.8 Violated in 7 structures by 0.41 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 10 assignments used, quality = 1.00: H ALA 95 + QD2 LEU 96 OK 95 95 100 100 3.3-5.8 1112=94, 1113/2.1=78...(15) HE21 GLN 101 + QD2 LEU 96 OK 94 99 95 100 1.3-6.0 1201/2.1=76, 1202=74...(21) HE21 GLN 59 - QD2 LEU 96 far 12 98 13 - 5.1-12.1 HE21 GLN 101 - QD2 LEU 396 far 10 99 10 - 3.7-39.8 H ALA 95 - QD2 LEU 396 far 5 95 5 - 3.2-37.9 H GLY 57 - QD2 LEU 396 far 2 97 3 - 5.9-37.8 H LEU 122 - QD2 LEU 396 far 2 87 3 - 5.7-38.4 HE21 GLN 59 - QD2 LEU 396 far 0 98 0 - 6.5-34.9 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.6-13.2 H GLY 57 - QD2 LEU 96 far 0 97 0 - 7.1-10.4 Violated in 4 structures by 0.04 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 4 assignments used, quality = 0.57: H VAL 119 + QD2 LEU 96 OK 57 99 58 100 4.7-12.3 1315=98, 3969/3949=96...(10) H VAL 119 - QD2 LEU 396 far 15 99 15 - 4.7-35.5 H GLN 91 - QD2 LEU 96 far 2 99 3 - 6.4-10.6 H GLN 91 - QD2 LEU 396 far 0 99 0 - 7.4-34.4 Violated in 16 structures by 1.91 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 2 out of 8 assignments used, quality = 0.96: H GLN 101 + QD2 LEU 96 OK 94 99 95 100 1.2-7.0 1140/2.1=92, 1141=91...(29) H GLN 59 + QD2 LEU 96 OK 30 100 35 86 5.7-11.5 841/1753=66, 133/167=27...(5) H ALA 116 - QD2 LEU 96 poor 18 92 20 - 6.1-14.8 H GLN 101 - QD2 LEU 396 far 12 99 13 - 4.4-38.9 H GLN 59 - QD2 LEU 396 far 2 100 3 - 6.4-34.5 H ALA 116 - QD2 LEU 396 far 2 92 3 - 6.6-32.0 H LEU 89 - QD2 LEU 96 far 2 89 3 - 6.6-13.1 H LEU 89 - QD2 LEU 396 far 0 89 0 - 8.4-33.9 Violated in 1 structures by 0.14 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: H LEU 96 + QD1 LEU 96 OK 96 96 100 100 3.0-4.5 1188=90, 1185/2.1=72...(24) QD PHE 92 + QD1 LEU 96 OK 95 100 95 100 1.9-10.0 148=86, 2.2/165=65...(33) QD PHE 92 - QD1 LEU 396 far 5 100 5 - 4.8-17.8 H LEU 96 - QD1 LEU 396 far 5 96 5 - 4.2-36.6 HE22 GLN 107 - QD1 LEU 96 far 2 76 3 - 5.2-16.2 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 5.5-15.5 HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 7.3-31.8 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 9.1-27.9 H PHE 50 - QD1 LEU 96 far 0 63 0 - 9.6-13.0 Violated in 2 structures by 0.05 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.92: QE PHE 92 + QD1 LEU 96 OK 92 97 95 100 1.8-10.5 165=96, 2.2/148=82...(28) QE PHE 92 - QD1 LEU 396 far 5 97 5 - 3.8-18.2 QD PHE 50 - QD1 LEU 96 far 0 93 0 - 6.9-10.6 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 8.5-11.8 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.7-16.5 Violated in 1 structures by 0.30 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 97 100 98 100 1.8-6.0 1201=94, 1198/3.2=70...(24) H ALA 95 + QD1 LEU 96 OK 95 100 95 100 4.1-6.6 1113=80, 445/1188=79...(18) HE21 GLN 101 - QD1 LEU 396 far 10 100 10 - 2.3-37.3 H ALA 95 - QD1 LEU 396 far 10 100 10 - 5.1-35.4 HE21 GLN 59 - QD1 LEU 96 far 7 100 8 - 5.6-14.3 H LEU 122 - QD1 LEU 396 far 3 68 5 - 5.7-35.9 H LEU 122 - QD1 LEU 96 far 3 68 5 - 6.0-13.7 HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 7.1-32.4 H GLY 57 - QD1 LEU 396 far 0 100 0 - 8.0-35.3 H GLY 57 - QD1 LEU 96 far 0 100 0 - 8.7-11.7 Violated in 3 structures by 0.05 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 9 assignments used, quality = 0.83: H VAL 104 + QD1 LEU 96 OK 83 87 95 100 3.4-11.9 3.3/3591=91, 725=83...(13) H ALA 115 - QD1 LEU 96 far 5 100 5 - 6.4-17.2 H VAL 104 - QD1 LEU 396 far 4 87 5 - 5.3-33.2 H GLY 121 - QD1 LEU 96 far 2 87 3 - 6.4-14.8 H GLY 121 - QD1 LEU 396 far 0 87 0 - 6.5-34.3 H GLU 41 - QD1 LEU 396 far 0 92 0 - 7.3-23.7 H ALA 115 - QD1 LEU 396 far 0 100 0 - 7.6-27.8 H ARG 70 - QD1 LEU 96 far 0 93 0 - 10.0-20.0 H GLY 128 - QD1 LEU 96 far 0 99 0 - 10.0-20.3 Violated in 1 structures by 0.35 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.93: H LEU 93 + QD1 LEU 96 OK 93 97 95 100 2.5-9.9 3.0/3332=93, 768=83...(19) H LEU 62 - QD1 LEU 96 far 10 100 10 - 5.7-14.6 H LEU 93 - QD1 LEU 396 far 5 97 5 - 5.1-32.9 H GLN 64 - QD1 LEU 96 far 0 100 0 - 8.2-16.7 H LEU 62 - QD1 LEU 396 far 0 100 0 - 8.7-30.3 Violated in 2 structures by 0.25 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 3 out of 8 assignments used, quality = 0.97: H GLN 101 + QD1 LEU 96 OK 94 99 95 100 2.2-7.2 1140=99, 2.9/3331=84...(31) H LEU 89 + QD1 LEU 96 OK 27 89 43 71 5.5-14.1 4.2/8193=61, 468/148=18...(4) H ALA 116 + QD1 LEU 96 OK 22 92 28 89 5.9-16.2 3.7/1679=55, 964/165=48...(7) H GLN 101 - QD1 LEU 396 far 5 99 5 - 3.4-36.4 H GLN 59 - QD1 LEU 96 far 0 100 0 - 6.6-13.8 H ALA 116 - QD1 LEU 396 far 0 92 0 - 7.1-29.5 H GLN 59 - QD1 LEU 396 far 0 100 0 - 7.8-32.0 H LEU 89 - QD1 LEU 396 far 0 89 0 - 9.1-31.5 Violated in 1 structures by 0.13 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.86: H GLN 105 + QD1 LEU 96 OK 86 98 88 100 4.1-11.9 1220=97, 1219/3591=90...(10) H GLN 105 - QD1 LEU 396 far 5 98 5 - 5.9-32.4 H GLU 60 - QD1 LEU 96 far 0 97 0 - 8.4-15.6 Violated in 14 structures by 0.68 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 7 assignments used, quality = 0.99: H LEU 96 + HG LEU 96 OK 96 96 100 100 2.3-4.6 1185=96, 1188/2.1=67...(13) QD PHE 92 + HG LEU 96 OK 72 100 73 99 2.4-10.8 148/2.1=68, 153/2.1=53...(16) QD PHE 92 - HG LEU 396 far 0 100 0 - 5.5-43.3 H LEU 96 - HG LEU 396 far 0 96 0 - 6.4-66.1 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 7.4-17.2 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.0-19.5 HE22 GLN 59 - HG LEU 396 far 0 98 0 - 8.9-60.3 Violated in 8 structures by 0.16 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 10 assignments used, quality = 0.98: HE21 GLN 101 + HG LEU 96 OK 92 99 93 100 1.8-6.6 1201/2.1=78, 1198/3.0=77...(11) H ALA 95 + HG LEU 96 OK 73 95 78 100 3.3-6.8 445/1185=84, 1113/2.1=80...(9) HE21 GLN 101 - HG LEU 396 far 5 99 5 - 3.1-66.9 H ALA 95 - HG LEU 396 far 2 95 3 - 6.2-64.8 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 7.2-15.9 H LEU 122 - HG LEU 96 far 0 87 0 - 7.3-16.3 HE21 GLN 59 - HG LEU 396 far 0 98 0 - 7.3-60.9 H LEU 122 - HG LEU 396 far 0 87 0 - 7.6-65.0 H GLY 57 - HG LEU 396 far 0 97 0 - 7.6-64.5 H GLY 57 - HG LEU 96 far 0 97 0 - 8.6-12.4 Violated in 2 structures by 0.12 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 2.2-3.8 4.1=100 QD PHE 92 + HB3 LEU 96 OK 71 95 75 100 2.4-8.7 148/3.2=65, 153/3.2=55...(20) H LEU 96 - HB3 LEU 396 far 10 100 10 - 4.4-65.9 QD PHE 92 - HB3 LEU 396 far 2 95 3 - 5.1-43.2 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 7.6-15.2 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 2.1-3.2 4.1=100 QD PHE 92 + HB2 LEU 96 OK 84 95 90 99 2.8-9.7 148/3.2=61, 153/3.2=51...(15) H LEU 96 - HB2 LEU 396 far 10 100 10 - 3.8-65.1 QD PHE 92 - HB2 LEU 396 far 2 95 3 - 5.2-42.4 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 8.2-16.4 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: H ALA 95 + HB2 LEU 96 OK 100 100 100 100 3.5-5.5 445/4.1=81, 1113/3.2=74...(14) HE21 GLN 101 + HB2 LEU 96 OK 95 100 95 100 1.6-7.8 1198=93, 1.7/1206=73...(17) HE21 GLN 101 - HB2 LEU 396 far 15 100 15 - 1.9-66.0 H ALA 95 - HB2 LEU 396 far 10 100 10 - 4.9-63.8 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 8.0-15.0 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.3-14.3 H GLY 57 - HB2 LEU 96 far 0 100 0 - 8.6-12.7 H LEU 122 - HB2 LEU 396 far 0 68 0 - 9.0-64.1 H GLY 57 - HB2 LEU 396 far 0 100 0 - 9.8-63.4 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 5 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.3-6.2 2.9/3509=90, 1140/3.2=80...(18) H GLN 101 - HB2 LEU 396 far 10 98 10 - 4.3-64.9 H LEU 89 - HB2 LEU 96 far 0 100 0 - 7.4-14.6 H GLN 59 - HB2 LEU 96 far 0 90 0 - 8.2-14.3 H ALA 116 - HB2 LEU 96 far 0 100 0 - 8.2-16.9 Violated in 3 structures by 0.08 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 2.6-2.9 3.0=100 QD PHE 92 + HA LEU 96 OK 69 95 75 97 3.9-10.0 148/4.1=53, 153/931=52...(16) H LEU 96 - HA LEU 396 far 5 100 5 - 5.1-67.4 QD PHE 92 - HA LEU 396 far 5 95 5 - 2.9-44.5 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 8.4-17.4 HE22 GLN 59 - HA LEU 396 far 0 89 0 - 10.0-61.5 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 5 assignments used, quality = 0.82: H GLN 101 + HA LEU 96 OK 82 89 93 100 4.4-7.8 3365/3.0=66, 1140/4.1=62...(14) H GLN 101 - HA LEU 396 far 4 89 5 - 6.5-67.3 H GLN 59 - HA LEU 96 far 0 73 0 - 8.4-15.2 H GLN 59 - HA LEU 396 far 0 73 0 - 9.5-61.7 H ALA 116 - HA LEU 96 far 0 99 0 - 9.8-18.4 Violated in 14 structures by 0.61 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.88: H GLY 94 + HA LEU 96 OK 88 100 90 98 5.6-7.9 1181/4.1=68, 4.7/3369=54...(8) H GLY 94 - HA LEU 396 far 5 100 5 - 5.1-65.2 H ARG 123 - HA LEU 396 far 0 73 0 - 7.4-69.0 H ARG 123 - HA LEU 96 far 0 73 0 - 7.6-17.1 H ALA 61 - HA LEU 96 far 0 98 0 - 7.6-15.7 Violated in 20 structures by 1.24 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.58: H LEU 93 + HA LEU 96 OK 58 71 85 97 6.1-9.3 3357/4.1=55, 4.7/3368=54...(9) H LEU 93 - HA LEU 396 far 4 71 5 - 5.4-63.1 H ALA 102 - HA LEU 96 far 3 65 5 - 6.6-9.6 H ALA 102 - HA LEU 396 far 0 65 0 - 7.2-67.6 H LEU 62 - HA LEU 96 far 0 97 0 - 8.2-15.5 Violated in 20 structures by 1.33 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 - 5.8-74.5 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 3 100 3 - 3.3-74.7 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 6 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 97 - HB3 PRO 397 far 2 100 3 - 3.5-71.3 QD ARG 103 - HB3 PRO 397 far 2 95 3 - 4.8-50.4 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 6.9-10.6 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 8.6-16.3 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 9.1-54.6 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 = 0.99: HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 1.1-3.9 3.0/3383=52, 4.6=48...(27) QG2 ILE 100 + HD3 PRO 97 OK 80 100 80 100 2.1-6.3 2.1/3378=53...(37) QD1 ILE 100 + HD3 PRO 97 OK 62 73 85 100 1.9-7.3 2728=44, 3.2/3378=43...(30) QD1 ILE 100 - HD3 PRO 397 far 11 73 15 - 3.2-40.0 QG2 ILE 100 - HD3 PRO 397 far 10 100 10 - 2.9-37.1 HB3 LEU 96 - HD3 PRO 397 far 7 90 8 - 3.0-66.4 QG1 VAL 88 - HD3 PRO 97 far 0 100 0 - 6.5-12.8 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 6.5-13.3 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 7.4-13.7 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 8.4-33.7 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 8.9-32.8 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 5 assignments used, quality = 0.92: HG12 ILE 100 + HD2 PRO 97 OK 92 100 93 100 1.9-6.8 3481=84, 3386/2.3=76...(30) HG12 ILE 100 - HD2 PRO 397 far 12 100 13 - 2.7-67.4 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 6.4-13.0 HB3 LEU 122 - HD2 PRO 397 far 0 98 0 - 6.7-69.6 QG ARG 66 - HD2 PRO 97 far 0 95 0 - 8.2-18.0 Violated in 9 structures by 0.56 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 2.4-4.8 2.1/3327=93, 3325=77...(29) QD1 LEU 96 - HD3 PRO 397 far 10 100 10 - 2.6-36.9 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 7 assignments used, quality = 0.97: HG12 ILE 100 + HD3 PRO 97 OK 92 99 93 100 1.8-6.8 3386/2.3=78, 3375/1.8=75...(30) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 0.9-4.8 4.6=84, 3.0/3383=72...(24) HG12 ILE 100 - HD3 PRO 397 far 7 99 8 - 3.9-66.1 HB2 LEU 96 - HD3 PRO 397 far 7 65 10 - 3.8-65.4 HB3 LEU 122 - HD3 PRO 397 far 0 100 0 - 6.5-68.3 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 6.7-12.1 QG ARG 66 - HD3 PRO 97 far 0 83 0 - 8.0-16.9 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 11 assignments used, quality = 0.95: HB ILE 100 + HD3 PRO 97 OK 95 100 95 100 1.9-6.5 3459=71, 3483/1.8=47...(28) HG2 ARG 123 - HD3 PRO 97 far 12 100 13 - 2.1-15.9 HB ILE 100 - HD3 PRO 397 far 7 100 8 - 2.1-67.1 HG2 ARG 123 - HD3 PRO 397 far 2 100 3 - 5.1-70.2 HG2 ARG 103 - HD3 PRO 397 far 0 90 0 - 6.0-65.3 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 6.3-11.5 HB3 GLU 41 - HD3 PRO 397 far 0 81 0 - 7.4-54.6 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 8.4-12.2 HG2 GLN 91 - HD3 PRO 397 far 0 81 0 - 8.8-58.8 HB3 ARG 124 - HD3 PRO 97 far 0 87 0 - 9.3-17.9 HG3 PRO 112 - HD3 PRO 97 far 0 100 0 - 9.7-20.6 Violated in 4 structures by 0.20 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 14 assignments used, quality = 0.95: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-3.0 2.3=100 HB3 PRO 58 + HD3 PRO 97 OK 42 97 53 82 4.2-12.2 245/241=38, 2173/228=23...(12) HB2 GLN 101 - HD3 PRO 97 poor 19 63 30 - 2.8-8.3 HG3 PRO 97 - HD3 PRO 397 far 9 92 10 - 1.7-68.6 HB2 GLN 101 - HD3 PRO 397 far 2 63 3 - 5.1-65.6 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 7.0-13.4 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.4-8.2 QB GLN 105 - HD3 PRO 397 far 0 97 0 - 7.5-44.3 HB2 PRO 112 - HD3 PRO 97 far 0 95 0 - 7.6-18.6 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 7.6-64.0 HB2 GLU 125 - HD3 PRO 397 far 0 68 0 - 8.5-67.0 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 8.7-74.2 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 9.0-13.7 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 2 out of 10 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HD3 PRO 97 OK 30 96 55 58 3.1-13.9 ~1758=16, 157/155=14...(10) HG2 PRO 97 - HD3 PRO 397 far 10 100 10 - 2.3-69.3 HB VAL 119 - HD3 PRO 397 far 7 96 8 - 3.5-65.3 QG GLU 54 - HD3 PRO 97 far 2 87 3 - 5.2-10.1 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 5.5-11.9 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 6.2-64.5 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 7.1-52.1 HB2 LEU 89 - HD3 PRO 97 far 0 90 0 - 7.9-13.4 QG GLU 125 - HD3 PRO 397 far 0 78 0 - 8.1-49.3 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.0-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 10 99 10 - 4.2-70.9 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 = 0.82: QB TYR 52 + HD3 PRO 97 OK 82 89 93 100 3.6-6.9 2.3/241=95, ~243=69...(10) QB TYR 52 - HD3 PRO 397 far 4 89 5 - 5.5-46.3 Violated in 12 structures by 0.38 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.3-3.5 3.8=99, 3408/2.3=66...(15) HA LEU 96 - HD3 PRO 397 far 0 99 0 - 5.3-67.7 HA GLU 90 - HD3 PRO 97 far 0 81 0 - 7.8-12.7 HA2 GLY 39 - HD3 PRO 397 far 0 100 0 - 8.8-48.9 HA GLU 90 - HD3 PRO 397 far 0 81 0 - 9.9-64.2 Violated in 1 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 3.6-4.1 3.6=100 HA PRO 97 - HD2 PRO 397 far 0 100 0 - 6.1-72.5 Violated in 5 structures by 0.11 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 3 out of 11 assignments used, quality = 0.99: QG2 ILE 100 + HG2 PRO 97 OK 95 100 95 100 2.3-6.2 3.2/3386=45, 3.2/2726=35...(34) QD1 ILE 100 + HG2 PRO 97 OK 66 73 90 100 1.7-6.5 2.1/3386=56, 2726=48...(30) HB3 LEU 96 + HG2 PRO 97 OK 65 90 73 99 3.2-6.0 3.0/3408=51, 3.2/3411=33...(23) QD1 ILE 100 - HG2 PRO 397 far 11 73 15 - 3.2-41.6 QG2 ILE 100 - HG2 PRO 397 far 10 100 10 - 3.2-38.7 HB3 LEU 96 - HG2 PRO 397 far 7 90 8 - 3.2-68.2 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 6.8-13.7 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 7.9-13.7 QD2 LEU 118 - HG2 PRO 397 far 0 97 0 - 8.4-35.3 QG1 VAL 88 - HG2 PRO 97 far 0 100 0 - 8.6-13.9 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 9.0-34.4 Violated in 2 structures by 0.04 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.92: HG12 ILE 100 + HG2 PRO 97 OK 92 99 93 100 1.7-5.7 3375/2.3=60, 2.1/2726=55...(29) HB2 LEU 96 - HG2 PRO 97 poor 18 65 28 - 3.0-6.4 HB3 LEU 122 - HG2 PRO 97 far 15 100 15 - 4.9-10.9 HG12 ILE 100 - HG2 PRO 397 far 10 99 10 - 2.8-68.0 HB2 LEU 96 - HG2 PRO 397 far 5 65 8 - 3.1-67.2 HB3 LEU 122 - HG2 PRO 397 far 2 100 3 - 5.0-70.2 Violated in 3 structures by 0.27 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 11 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 10 98 10 - 1.9-70.5 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 4.7-12.7 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 5.7-7.6 HG3 PRO 98 - HG2 PRO 397 far 0 97 0 - 7.1-76.1 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 7.6-13.8 QB GLN 105 - HG2 PRO 397 far 0 100 0 - 7.9-46.1 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 9.1-65.9 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 9.2-14.4 HG3 PRO 40 - HG2 PRO 397 far 0 83 0 - 9.2-52.8 HB2 PRO 112 - HG2 PRO 97 far 0 99 0 - 9.4-20.2 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 2.3-3.0 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 8 100 8 - 2.7-72.8 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 2.3-3.0 2.3=100 HD3 PRO 97 - HG2 PRO 397 far 10 100 10 - 2.3-69.3 QD ARG 103 - HG2 PRO 397 far 2 95 3 - 4.2-48.8 QD ARG 103 - HG2 PRO 97 far 2 95 3 - 5.1-9.6 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 8.0-16.1 QD ARG 124 - HG2 PRO 397 far 0 97 0 - 9.2-53.0 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 11 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 97 - HB2 PRO 397 far 5 100 5 - 2.7-72.8 QG GLU 54 - HB2 PRO 97 far 2 87 3 - 4.5-11.0 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 5.0-15.5 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 6.0-68.8 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 6.1-14.5 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 8.6-15.3 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 8.8-67.9 HG2 PRO 40 - HB2 PRO 397 far 0 92 0 - 9.4-52.8 QG GLU 125 - HB2 PRO 397 far 0 78 0 - 9.5-51.5 QG GLU 54 - HB2 PRO 397 far 0 87 0 - 9.8-55.1 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 11 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 32 98 75 44 2.7-5.1 4.0/3416=14, ~1190=10...(9) QB GLU 99 - HB2 PRO 397 far 10 98 10 - 3.6-55.5 HB3 PRO 97 - HB2 PRO 397 far 2 100 3 - 3.3-74.7 HG3 GLN 101 - HB2 PRO 397 far 2 90 3 - 2.3-70.5 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.4-8.5 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.5-8.7 HB2 GLN 101 - HB2 PRO 397 far 0 83 0 - 5.2-68.9 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 6.1-10.5 HB2 GLU 41 - HB2 PRO 397 far 0 92 0 - 7.8-56.9 HB2 GLU 125 - HB2 PRO 397 far 0 78 0 - 10.0-69.4 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 9 assignments used, quality = 0.98: 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 20 97 28 76 3.6-5.3 ~3447=22, 3401=22...(10) HG3 PRO 97 - HB2 PRO 397 far 5 98 5 - 4.2-72.1 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 6.4-14.4 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 7.3-77.6 QB GLN 105 - HB2 PRO 397 far 0 100 0 - 8.0-47.3 HG3 PRO 40 - HB2 PRO 397 far 0 83 0 - 8.5-54.2 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.2-12.8 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 9.5-67.5 Violated in 3 structures by 0.01 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 1 out of 7 assignments used, quality = 0.67: HB ILE 100 + HB2 PRO 97 OK 67 87 78 100 3.4-5.7 3.2/2727=50, 3.0/3395=49...(28) HB ILE 100 - HB2 PRO 397 far 13 87 15 - 2.2-70.5 HG2 ARG 123 - HB2 PRO 97 far 12 71 18 - 3.1-15.8 HG2 ARG 123 - HB2 PRO 397 far 7 71 10 - 4.2-73.7 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 7.1-15.0 HB3 GLU 41 - HB2 PRO 397 far 0 100 0 - 7.8-57.8 HB3 ARG 124 - HB2 PRO 97 far 0 100 0 - 9.8-16.1 Violated in 7 structures by 0.26 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 - HB2 PRO 397 far 0 93 0 - 7.1-40.7 QB ALA 95 - HB2 PRO 97 far 0 93 0 - 7.2-8.8 Violated in 20 structures by 3.90 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.87: HG13 ILE 100 + HB2 PRO 97 OK 87 100 88 100 2.9-6.9 2.1/2727=78, 3.0/3393=76...(27) HG13 ILE 100 - HB2 PRO 397 far 15 100 15 - 3.1-69.5 Violated in 11 structures by 0.51 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 92 100 93 100 2.0-6.9 2727=78, 3.2/3393=59...(27) QG2 ILE 100 + HB2 PRO 97 OK 75 89 85 100 2.9-6.7 2.1/3393=73, 3.2/2727=51...(28) QD1 LEU 122 - HB2 PRO 97 poor 18 93 60 33 2.2-9.9 3994/3416=18...(4) QD2 LEU 122 - HB2 PRO 397 far 16 92 18 - 3.2-45.0 QD1 ILE 100 - HB2 PRO 397 far 15 100 15 - 1.9-42.9 QD1 LEU 122 - HB2 PRO 397 far 14 93 15 - 3.5-43.1 QG2 ILE 100 - HB2 PRO 397 far 9 89 10 - 1.8-40.0 QD2 LEU 122 - HB2 PRO 97 lone 3 92 33 9 3.6-9.7 3078/3416=6, ~4007=3 QQG VAL 104 - HB2 PRO 397 far 0 97 0 - 6.6-21.8 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.8-9.0 QG1 VAL 88 - HB2 PRO 97 far 0 73 0 - 9.4-15.0 Violated in 3 structures by 0.13 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 QD ARG 103 - HB2 PRO 397 far 5 95 5 - 5.6-50.1 HD3 PRO 97 - HB2 PRO 397 far 2 100 3 - 4.2-70.9 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.5-9.5 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 8.9-15.7 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 9.3-54.4 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 10 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 89 90 100 98 2.0-3.8 3447/2.3=65, 4.2=63...(12) HD2 PRO 97 - HB2 PRO 397 far 0 100 0 - 5.5-72.2 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 6.1-13.5 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 6.1-11.5 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 6.5-76.0 HD2 PRO 40 - HB2 PRO 397 far 0 68 0 - 7.3-52.5 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 9.7-20.7 QA GLY 128 - HB2 PRO 397 far 0 85 0 - 9.8-48.9 HA VAL 104 - HB2 PRO 97 far 0 78 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 8 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 89 90 100 99 2.0-3.8 4.2=69, 3447/2.3=68...(12) HD2 PRO 97 - HB3 PRO 397 far 2 100 3 - 4.5-72.6 HD3 PRO 58 - HB3 PRO 97 far 2 100 3 - 5.1-13.0 HA GLU 54 - HB3 PRO 97 far 0 96 0 - 5.7-12.6 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 6.2-76.4 HD2 PRO 40 - HB3 PRO 397 far 0 68 0 - 8.4-53.1 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 9.5-68.0 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 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 - 5.3-75.0 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 6 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 85 90 3.6-5.3 ~3447=37, ~3446=37...(10) HB2 PRO 97 - HG3 PRO 397 far 15 100 15 - 4.2-72.1 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 7.3-77.6 HB2 CYS 69 - HG2 PRO 409 far 0 83 0 - 9.3-43.5 HD3 ARG 44 - HG2 PRO 409 far 0 66 0 - 9.4-45.5 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 15 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 97 - HG3 PRO 397 far 10 100 10 - 1.7-68.6 QD ARG 103 - HG3 PRO 397 far 7 99 8 - 4.5-48.1 QD ARG 103 - HG3 PRO 398 far 7 97 8 - 3.1-53.0 QD ARG 103 - HG2 PRO 109 far 5 98 5 - 4.1-11.8 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 5.6-9.8 HD2 ARG 70 - HG2 PRO 409 far 0 96 0 - 7.2-49.1 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 7.3-11.0 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.4-8.2 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 7.7-57.3 HA LEU 73 - HG2 PRO 409 far 0 99 0 - 8.0-44.2 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 8.6-14.9 HD2 ARG 70 - HG2 PRO 109 far 0 96 0 - 8.6-25.6 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 8.7-74.2 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 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 98 98 100 100 4.1-4.7 3447/2.3=88, 3446/2.3=88...(7) HA PRO 97 - HG3 PRO 397 far 5 100 5 - 5.2-72.3 HA PRO 97 - HG3 PRO 398 far 0 98 0 - 9.3-77.9 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 35 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 47 90 68 77 4.2-5.5 3447/3.8=36, 3398/2.3=26...(9) HA VAL 104 + HG2 PRO 109 OK 38 76 73 69 1.6-6.6 3.0/3699=34, 2.6/3595=16...(9) HD2 PRO 97 - HG3 PRO 397 far 7 100 8 - 3.2-69.9 HA2 GLY 110 - HG2 PRO 109 far 5 99 5 - 4.6-7.4 HA GLU 54 - HG3 PRO 98 far 2 93 3 - 4.7-16.2 HD2 PRO 40 - HG3 PRO 398 far 0 65 0 - 4.9-55.8 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 5.6-11.2 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 5.9-9.5 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 6.3-22.3 HD3 PRO 98 - HG3 PRO 397 far 0 90 0 - 6.5-73.8 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 6.7-11.8 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.3-8.0 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.6-10.4 HD3 PRO 58 - HG3 PRO 98 far 0 98 0 - 7.7-17.3 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 7.8-22.7 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 8.0-11.6 HA LYS 80 - HG2 PRO 109 far 0 58 0 - 8.1-21.9 HD3 PRO 98 - HG3 PRO 398 far 0 87 0 - 8.1-79.3 HA GLU 81 - HG2 PRO 409 far 0 92 0 - 8.3-50.0 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 8.6-65.4 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 8.6-22.9 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 8.6-51.0 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 8.9-75.5 HA ARG 66 - HG2 PRO 409 far 0 83 0 - 8.9-45.3 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 9.0-67.2 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 9.5-52.2 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 9.5-69.6 HD2 PRO 40 - HG3 PRO 397 far 0 68 0 - 9.7-50.3 HA VAL 104 - HG3 PRO 397 far 0 78 0 - 9.7-61.6 HD2 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.8-18.6 HA ARG 66 - HG2 PRO 109 far 0 83 0 - 9.8-21.6 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 9.9-19.5 HA ARG 48 - HG2 PRO 109 far 0 90 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 5 out of 37 assignments used, quality = 1.00: QG2 ILE 100 + HG3 PRO 97 OK 94 100 95 99 1.8-5.1 3385/1.8=25, ~3393=25...(31) QD2 LEU 118 + HG2 PRO 109 OK 89 95 95 98 1.8-4.9 3689/2.3=44, 3939/2.3=36...(19) HB3 LEU 96 + HG3 PRO 97 OK 66 90 75 98 3.4-6.2 ~3408=25, 3.2/3410=21...(22) QD1 ILE 100 + HG3 PRO 97 OK 65 73 90 99 1.5-5.4 2726/1.8=32, ~3386=30...(27) QD1 LEU 118 + HG2 PRO 109 OK 59 61 100 97 1.8-4.3 3940/2.3=32, 3681/1.8=27...(16) QD1 ILE 100 - HG3 PRO 397 far 7 73 10 - 1.9-41.0 HB3 LEU 96 - HG3 PRO 397 far 7 90 8 - 2.9-67.5 QG2 ILE 100 - HG3 PRO 397 far 5 100 5 - 1.8-38.1 QD1 ILE 100 - HG3 PRO 398 far 3 70 5 - 4.1-45.6 QG2 ILE 100 - HG3 PRO 398 far 2 98 3 - 3.3-42.7 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 4.8-8.2 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 4.9-11.2 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 5.4-14.0 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 5.8-12.6 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 6.4-16.3 QG1 VAL 77 - HG2 PRO 109 far 0 99 0 - 6.4-26.8 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 6.7-8.9 QG2 VAL 77 - HG2 PRO 409 far 0 85 0 - 6.8-23.0 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 6.8-12.6 QG2 VAL 77 - HG2 PRO 109 far 0 85 0 - 7.1-24.5 QG1 VAL 77 - HG2 PRO 409 far 0 99 0 - 7.1-24.8 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 7.3-13.4 QG1 VAL 88 - HG3 PRO 97 far 0 100 0 - 7.7-13.3 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 7.8-10.1 QD2 LEU 118 - HG3 PRO 398 far 0 94 0 - 7.8-39.2 QG1 VAL 88 - HG2 PRO 409 far 0 99 0 - 7.9-23.9 QD2 LEU 86 - HG2 PRO 409 far 0 92 0 - 8.1-21.4 QG2 ILE 100 - HG2 PRO 409 far 0 99 0 - 8.1-28.7 QD2 LEU 118 - HG3 PRO 397 far 0 97 0 - 8.6-34.7 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.9-18.4 QD1 LEU 118 - HG3 PRO 398 far 0 60 0 - 9.2-38.3 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 9.4-73.1 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 9.4-33.8 QD1 ILE 100 - HG2 PRO 409 far 0 71 0 - 9.9-31.7 QD1 LEU 118 - HG3 PRO 98 far 0 60 0 - 10.0-14.7 Violated in 1 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 2 out of 11 assignments used, quality = 1.00: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 97 OK 23 76 40 76 4.2-5.8 3447/3.8=28, 3398/2.3=24...(10) HD2 PRO 97 - HG2 PRO 397 far 10 99 10 - 3.4-70.6 HA3 GLY 94 - HG2 PRO 397 far 0 73 0 - 4.9-69.2 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 5.5-11.5 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 5.6-74.5 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 5.8-11.3 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 6.6-11.0 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.0-13.1 QA GLY 128 - HG2 PRO 397 far 0 68 0 - 9.9-47.5 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 10.0-70.2 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 7 assignments used, quality = 0.90: HA LEU 96 + HG2 PRO 97 OK 90 100 95 95 4.4-5.5 3383/2.3=64, 3344=48...(11) HD2 PRO 58 - HG2 PRO 97 far 7 68 10 - 4.1-11.0 HA LEU 96 - HG2 PRO 397 far 2 100 3 - 5.1-69.5 HA2 GLY 39 - HG2 PRO 397 far 0 100 0 - 8.4-50.7 HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 8.8-67.3 HA GLU 90 - HG2 PRO 397 far 0 63 0 - 9.6-66.1 HA GLU 90 - HG2 PRO 97 far 0 63 0 - 9.9-14.4 Violated in 20 structures by 1.02 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 5 100 5 - 4.2-73.0 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 1.7-4.5 1751/2.3=96, 3327/2.3=93...(19) QD2 LEU 96 - HG3 PRO 397 far 12 99 13 - 3.0-40.3 QD2 LEU 96 - HG3 PRO 98 poor 12 97 58 21 5.4-9.2 8181/2.3=10, 284/3418=8, 8178=4 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 7.1-17.0 QD2 LEU 96 - HG3 PRO 398 far 0 97 0 - 7.6-44.9 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 9.5-30.9 Violated in 2 structures by 0.01 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 1.9-4.7 1751/2.3=93, 3327/2.3=89...(26) QD2 LEU 96 - HG2 PRO 397 far 7 99 8 - 2.3-40.9 Violated in 1 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: QG2 ILE 100 + HD2 PRO 97 OK 92 100 93 100 1.9-6.1 3465/1751=48...(39) QD1 ILE 100 + HD2 PRO 97 OK 75 90 83 100 2.6-7.1 2731=62, 2.1/3375=52...(30) HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 1.1-4.5 4.6=51, 3.2/1751=49...(28) QD1 LEU 122 - HD2 PRO 97 poor 13 65 20 - 4.0-9.2 QG2 ILE 100 - HD2 PRO 397 far 10 100 10 - 2.1-38.2 QD1 ILE 100 - HD2 PRO 397 far 9 90 10 - 2.9-41.1 QQG VAL 104 - HD2 PRO 97 far 7 73 10 - 4.6-9.0 QD1 LEU 122 - HD2 PRO 397 far 7 65 10 - 2.9-41.3 HB3 LEU 96 - HD2 PRO 397 far 6 73 8 - 2.1-67.7 QD2 LEU 122 - HD2 PRO 397 far 5 63 8 - 4.2-43.2 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 5.4-20.3 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.7-9.7 QG1 VAL 88 - HD2 PRO 97 far 0 97 0 - 7.1-12.9 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 7.3-14.9 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 8.3-34.8 Violated in 1 structures by 0.01 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 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...(30) QD2 LEU 96 - HD2 PRO 397 far 7 99 8 - 2.0-40.4 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 1.4-3.7 3327=100, 1751/1.8=86...(28) QD2 LEU 96 - HD3 PRO 397 far 7 100 8 - 2.0-39.4 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 1.7-4.8 2.1/3413=96, 3376/1.8=79...(27) QD1 LEU 96 - HD2 PRO 397 far 7 96 8 - 3.5-38.0 Violated in 0 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 2.7-4.7 3419/2.3=69, 4.1/3393=66...(14) H ILE 100 - HB2 PRO 397 far 15 98 15 - 2.4-72.1 H ARG 103 - HB2 PRO 397 far 2 93 3 - 6.1-69.0 H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.2-9.0 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 0 100 0 - 8.7-72.6 H GLU 125 - HB2 PRO 97 far 0 100 0 - 9.6-16.2 Violated in 20 structures by 6.54 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 2 out of 12 assignments used, quality = 0.97: H ILE 100 + HG3 PRO 97 OK 95 100 100 95 1.9-4.6 3416/2.3=59, 3419/1.8=58...(9) H ILE 100 + HG3 PRO 98 OK 35 98 48 74 4.4-6.4 3442/2.3=35...(5) H ILE 100 - HG3 PRO 397 far 15 100 15 - 2.8-69.8 H ARG 103 - HG3 PRO 398 far 5 96 5 - 5.6-72.2 H ARG 103 - HG3 PRO 397 far 2 99 3 - 5.6-66.7 H ARG 103 - HG3 PRO 97 far 0 99 0 - 6.0-8.5 H ILE 100 - HG3 PRO 398 far 0 98 0 - 6.6-75.4 H ARG 103 - HG2 PRO 109 far 0 97 0 - 6.9-11.6 H ARG 103 - HG3 PRO 98 far 0 96 0 - 7.3-9.7 QE PHE 47 - HG2 PRO 109 far 0 99 0 - 8.6-15.7 HZ2 TRP 72 - HG2 PRO 109 far 0 99 0 - 9.2-18.7 H ILE 100 - HG2 PRO 109 far 0 99 0 - 9.4-15.4 Violated in 1 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 1.8-4.7 3416/2.3=80...(10) H ARG 103 - HG2 PRO 97 far 16 93 18 - 5.9-9.4 H ILE 100 - HG2 PRO 397 far 15 98 15 - 3.4-70.6 H ARG 103 - HG2 PRO 397 far 0 93 0 - 7.1-67.5 Violated in 1 structures by 0.01 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 2.0-4.7 2.2/241=98, 228=91...(21) QE TYR 52 - HD3 PRO 397 far 5 96 5 - 3.7-47.9 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 1.7-5.3 241=91, 243/2.3=89...(17) QD TYR 52 - HD3 PRO 397 far 5 92 5 - 4.1-47.1 Violated in 1 structures by 0.03 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 3 out of 9 assignments used, quality = 0.98: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 2.4-5.1 4.8=100 QD PHE 92 + HD3 PRO 97 OK 67 100 68 99 4.7-8.6 153/3327=63, 148/3376=60...(10) HZ PHE 92 + HD3 PRO 97 OK 64 78 83 99 4.0-10.7 3431/2.3=78, 2.2/155=57...(7) H LEU 96 - HD3 PRO 397 far 8 81 10 - 4.1-67.0 QD PHE 92 - HD3 PRO 397 far 5 100 5 - 4.5-44.2 HZ PHE 92 - HD3 PRO 397 far 4 78 5 - 5.3-62.7 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 7.6-14.9 HE22 GLN 59 - HD3 PRO 397 far 0 100 0 - 9.3-61.3 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.5-15.3 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 = 0.85: QE TYR 52 + HD2 PRO 97 OK 85 87 98 100 2.0-5.6 228/1.8=79, 2.2/3426=75...(21) QE TYR 52 - HD2 PRO 397 far 9 87 10 - 4.5-49.0 Violated in 3 structures by 0.06 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.79: QD TYR 52 + HD2 PRO 97 OK 79 81 98 100 2.1-5.1 241/1.8=79, 243/2.3=78...(20) QD TYR 52 - HD2 PRO 397 far 8 81 10 - 4.7-48.2 Violated in 2 structures by 0.02 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 3.8-5.1 4.8=100 QD PHE 92 + HD2 PRO 97 OK 61 98 63 99 5.2-9.8 ~155=67, 153/1751=63...(12) H LEU 96 - HD2 PRO 397 far 10 99 10 - 4.3-68.3 QD PHE 92 - HD2 PRO 397 far 5 98 5 - 5.5-45.3 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 8.0-16.2 HE22 GLN 59 - HD2 PRO 397 far 0 95 0 - 9.1-62.6 HE22 GLN 107 - HD2 PRO 97 far 0 65 0 - 9.7-16.7 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 8 assignments used, quality = 0.87: HE21 GLN 101 + HD2 PRO 97 OK 87 99 93 95 4.0-10.0 1198/4.6=59...(6) H ALA 95 - HD2 PRO 97 poor 20 93 23 94 6.0-7.2 445/4.8=65, 1112/1751=56...(6) HE21 GLN 101 - HD2 PRO 397 far 15 99 15 - 4.5-69.4 H GLY 57 - HD2 PRO 97 far 2 96 3 - 6.5-12.2 H ALA 95 - HD2 PRO 397 far 2 93 3 - 5.5-67.0 H LEU 122 - HD2 PRO 97 far 0 89 0 - 6.9-13.7 H LEU 122 - HD2 PRO 397 far 0 89 0 - 7.0-67.6 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 7.3-14.8 Violated in 15 structures by 0.83 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + HG2 PRO 97 OK 94 99 95 100 2.7-6.5 2.2/243=99, 228/2.3=88...(19) QE TYR 52 - HG2 PRO 397 far 5 99 5 - 6.1-49.6 Violated in 5 structures by 0.17 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 1 out of 8 assignments used, quality = 0.22: HZ PHE 92 + HG2 PRO 97 OK 22 63 43 83 5.3-11.4 ~155=54, 183/1748=29...(6) H LEU 96 - HG2 PRO 97 far 9 92 10 - 5.1-7.1 H LEU 96 - HG2 PRO 397 far 5 92 5 - 3.8-68.8 QD PHE 92 - HG2 PRO 397 far 0 100 0 - 6.6-45.8 HZ PHE 92 - HG2 PRO 397 far 0 63 0 - 6.7-64.6 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 6.9-9.6 HE22 GLN 59 - HG2 PRO 97 far 0 99 0 - 7.8-15.4 HE22 GLN 107 - HG2 PRO 97 far 0 83 0 - 9.8-15.3 Violated in 20 structures by 2.12 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.76: QD TYR 52 + HG3 PRO 97 OK 76 85 90 100 3.9-7.2 243/1.8=85, 241/2.3=81...(16) QD TYR 52 - HG3 PRO 397 far 4 85 5 - 5.9-48.1 QD TYR 52 - HG3 PRO 98 far 2 81 3 - 6.4-11.2 Violated in 15 structures by 0.64 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.81: HA GLN 101 + HA PRO 98 OK 81 89 93 99 4.9-6.2 2.9/3438=74, 3.6/3437=55...(10) HA GLN 101 - HA PRO 398 far 4 89 5 - 4.8-67.3 HD3 PRO 109 - HA PRO 398 far 0 81 0 - 8.5-58.7 Violated in 20 structures by 1.20 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 4.9=98, 3447/3.6=79...(7) HA PRO 97 - HA PRO 398 far 0 99 0 - 6.8-74.1 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 4 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 98 99 100 99 3.7-4.8 224/3.6=75, 4.6/3438=57...(11) H ARG 103 + HA PRO 98 OK 62 95 70 94 5.0-7.6 242/3448=62, 4.5/3437=50...(6) H ARG 103 - HA PRO 398 far 9 95 10 - 3.9-68.4 H ILE 100 - HA PRO 398 far 5 99 5 - 4.4-71.5 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 6 assignments used, quality = 0.84: HE21 GLN 101 + HA PRO 98 OK 84 99 85 100 2.4-7.1 476=99, 1.7/478=83...(8) HE21 GLN 101 - HA PRO 398 far 5 99 5 - 5.6-70.8 H ALA 95 - HA PRO 98 far 5 92 5 - 5.8-9.7 H GLY 57 - HA PRO 98 far 0 95 0 - 9.0-16.5 H LEU 122 - HA PRO 98 far 0 90 0 - 9.7-12.9 H ALA 95 - HA PRO 398 far 0 92 0 - 10.0-68.7 Violated in 9 structures by 0.50 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 2.4-5.3 467/3438=69, 3.0/3448=64...(9) H ALA 102 - HA PRO 398 far 9 93 10 - 3.0-70.0 H GLY 106 - HA PRO 398 far 3 60 5 - 4.5-64.1 H GLY 106 - HA PRO 98 far 0 60 0 - 8.2-11.3 Violated in 1 structures by 0.03 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HA PRO 98 OK 99 100 100 99 3.4-4.6 469=66, 2.9/3433=51...(12) H GLN 101 - HA PRO 398 far 5 100 5 - 3.9-69.8 H GLY 127 - HA PRO 98 far 0 98 0 - 7.1-23.6 Violated in 8 structures by 0.12 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 3.3-3.6 3.6=100 H GLU 99 - HA PRO 398 far 4 78 5 - 4.4-73.8 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 2.7-4.5 4.3=100 H GLU 99 - HB2 PRO 398 far 5 95 5 - 3.9-76.1 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 3 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 2.9-4.5 4.3=100 H GLU 99 - HB3 PRO 398 far 5 95 5 - 4.0-76.1 H GLU 99 - HB VAL 104 far 0 65 0 - 8.0-11.9 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 2 out of 9 assignments used, quality = 0.95: H ILE 100 + HB3 PRO 98 OK 87 99 98 90 4.9-6.3 224/4.3=66, 3435/2.3=46...(5) H ARG 103 + HB VAL 104 OK 62 65 95 100 4.3-6.6 486/3.9=80, 3572/3.0=61...(12) H ARG 103 - HB3 PRO 398 far 9 95 10 - 4.7-70.6 H ILE 100 - HB3 PRO 398 far 5 99 5 - 4.4-73.8 H ILE 100 - HB VAL 104 far 4 71 5 - 5.7-9.9 H ARG 103 - HB3 PRO 98 far 2 95 3 - 5.7-9.7 QE PHE 47 - HB VAL 104 far 0 74 0 - 8.1-13.0 HH2 TRP 72 - HB VAL 104 far 0 39 0 - 9.5-18.4 HZ2 TRP 72 - HB VAL 104 far 0 73 0 - 9.5-19.2 Violated in 8 structures by 0.09 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 107 - HB2 PRO 398 far 5 97 5 - 4.6-61.8 H LEU 96 - HB2 PRO 98 far 2 73 3 - 6.4-10.2 Violated in 19 structures by 3.94 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.92: H GLU 99 + HD2 PRO 98 OK 92 95 100 97 2.7-3.9 3445/1.8=78, 1190/3.8=74...(5) H GLU 99 - HD2 PRO 398 far 0 95 0 - 6.9-76.3 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 99 2.6-4.0 3444/1.8=85, 1190/3.8=76...(8) H GLU 99 - HD2 PRO 340 far 4 90 5 - 5.6-52.3 H GLU 99 - HD3 PRO 398 far 2 95 3 - 6.9-76.1 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 97 + HD2 PRO 98 OK 97 100 100 97 2.3-2.6 3447/1.8=71, 3.8=68...(9) HA PRO 97 - HD2 PRO 398 far 0 100 0 - 9.3-76.5 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 3 assignments used, quality = 0.98: HA PRO 97 + HD3 PRO 98 OK 98 100 100 98 1.9-2.6 3446/1.8=69, 3.8=65...(11) HA PRO 97 - HD2 PRO 340 far 0 97 0 - 6.7-53.0 HA PRO 97 - HD3 PRO 398 far 0 100 0 - 8.7-76.3 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 6 assignments used, quality = 0.97: QB ALA 102 + HA PRO 98 OK 97 100 100 98 2.1-5.7 3.0/3437=67...(9) QB ALA 102 - HA PRO 398 far 10 100 10 - 2.0-42.2 QB ALA 42 - HA PRO 398 far 0 100 0 - 6.7-29.2 QB ALA 55 - HA PRO 98 far 0 98 0 - 7.8-16.3 HB3 LEU 118 - HA PRO 398 far 0 73 0 - 8.6-64.8 HB3 LEU 118 - HA PRO 98 far 0 73 0 - 9.8-13.4 Violated in 2 structures by 0.06 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 2 out of 11 assignments used, quality = 0.43: QG2 ILE 100 + HA PRO 98 OK 26 76 40 87 5.3-7.1 4.3/3438=58, 4.1/3435=32...(8) HB3 LEU 96 + HA PRO 98 OK 23 100 30 76 5.8-7.7 3335/3433=42...(7) QG2 ILE 100 - HA PRO 398 far 6 76 8 - 4.9-39.5 QD1 LEU 93 - HA PRO 98 lone 5 96 33 15 4.6-9.2 3273/4095=13, 1230/497=2 QD2 LEU 118 - HA PRO 398 far 0 99 0 - 7.0-36.0 HB3 LEU 96 - HA PRO 398 far 0 100 0 - 7.7-69.3 QD1 LEU 93 - HA PRO 398 far 0 96 0 - 7.9-38.5 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 8.2-13.0 QD2 LEU 118 - HA PRO 98 far 0 99 0 - 8.7-12.9 QG1 VAL 88 - HA PRO 98 far 0 90 0 - 8.8-15.3 QD1 LEU 118 - HA PRO 398 far 0 98 0 - 9.1-35.1 Violated in 20 structures by 1.11 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 6 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.9-4.5 243=88, 3453/2.1=76...(10) H ARG 103 - QG GLU 99 far 9 87 10 - 5.1-6.8 H ARG 103 - QG GLU 399 far 4 87 5 - 4.7-50.2 H ILE 100 - QG GLU 399 lone 0 95 25 1 3.3-52.9 H GLU 67 - HG3 GLU 60 far 0 81 0 - 9.4-12.9 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 9.6-13.8 Violated in 1 structures by 0.02 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 1.7-4.0 4.3=100 H GLU 99 - QG GLU 399 lone 0 99 25 1 2.5-54.9 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 2.1-3.0 3.4=100 H GLU 99 - QB GLU 399 far 10 100 10 - 3.7-55.5 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 9 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.0-3.7 4.0=87, 243/2.1=76...(10) H GLU 67 - HB2 GLU 113 poor 17 38 45 - 3.7-29.2 H ILE 100 - QB GLU 399 far 10 100 10 - 3.6-53.6 H ARG 103 - QB GLU 99 far 0 99 0 - 5.3-7.3 H ARG 103 - QB GLU 399 far 0 99 0 - 5.4-50.7 H GLU 67 - HB2 GLU 413 far 0 38 0 - 6.2-47.8 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 6.2-20.3 H TRP 72 - HB2 GLU 113 far 0 43 0 - 8.3-26.9 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 8.7-28.0 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 15 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 399 far 9 95 10 - 3.3-55.1 HB3 PRO 97 - QG GLU 99 lone 9 95 70 13 1.8-5.2 1191/4.3=6, ~3391=5, ~1117=2 QB GLU 99 - QG GLU 399 lone 0 100 23 0 1.8-38.2 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.8-8.2 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.2-9.0 HG3 GLN 101 - QG GLU 399 far 0 100 0 - 5.7-51.5 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 5.9-14.5 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 6.3-50.0 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 6.4-48.8 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 6.5-15.8 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 7.1-10.1 HB2 GLU 41 - QG GLU 399 far 0 100 0 - 8.1-39.0 QG PRO 126 - QG GLU 99 far 0 83 0 - 9.3-17.3 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.7-16.4 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 = 0.72: HB2 ARG 103 + HA ILE 100 OK 59 60 100 98 1.5-4.3 3.0/3548=60, 3.0/3549=55...(23) HB VAL 104 + HA ILE 100 OK 32 100 43 75 3.6-8.3 3576/737=48, 1.9/425=14...(9) HB3 GLN 101 - HA ILE 100 far 9 90 10 - 5.4-6.6 HB3 PRO 98 - HA ILE 400 far 0 78 0 - 5.8-71.4 HB2 ARG 103 - HA ILE 400 far 0 60 0 - 6.3-62.9 QB ARG 123 - HA ILE 100 far 0 99 0 - 6.7-10.9 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.0-8.8 QB ARG 123 - HA ILE 400 far 0 99 0 - 7.0-51.8 HB3 GLN 101 - HA ILE 400 far 0 90 0 - 7.2-65.9 HB2 PRO 109 - HA ILE 100 far 0 73 0 - 8.0-15.4 QB GLU 76 - HA ILE 400 far 0 73 0 - 8.7-33.8 HB VAL 104 - HA ILE 400 far 0 100 0 - 8.8-59.9 QG PRO 75 - HA ILE 100 far 0 83 0 - 10.0-25.1 Violated in 3 structures by 0.03 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 4 out of 11 assignments used, quality = 0.96: HB3 PRO 97 + HB ILE 100 OK 74 99 75 100 3.2-6.5 1.8/3393=60, 3.0/3378=53...(28) HG3 GLN 101 + HB ILE 100 OK 57 96 63 96 3.2-7.2 4105/1136=50...(16) QB GLU 99 + HB ILE 100 OK 49 100 50 98 3.6-5.6 2.1/3457=52, 3453/4.1=45...(13) HB2 GLN 101 + HB ILE 100 OK 30 90 35 96 3.8-6.2 4.1/1136=52, 3.0/3460=34...(16) HB3 PRO 97 - HB ILE 400 far 15 99 15 - 1.8-70.9 HG3 GLN 101 - HB ILE 400 far 5 96 5 - 3.9-66.8 QB GLU 99 - HB ILE 400 far 2 100 3 - 3.9-52.1 HB2 GLN 101 - HB ILE 400 far 2 90 3 - 5.1-65.1 HB2 GLU 41 - HB ILE 400 far 0 97 0 - 6.9-53.1 QB GLU 54 - HB ILE 400 far 0 76 0 - 8.8-51.6 QB GLU 54 - HB ILE 100 far 0 76 0 - 8.9-11.8 Violated in 3 structures by 0.06 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.68: QG GLU 99 + HB ILE 100 OK 68 73 93 100 2.8-6.5 1613/2.1=79, 3477/3.0=72...(11) HG2 GLU 41 - HB ILE 400 far 5 100 5 - 5.5-51.0 QG GLU 99 - HB ILE 400 lone 0 73 28 1 3.6-51.4 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.1-14.0 HB VAL 88 - HB ILE 100 far 0 98 0 - 7.6-15.8 Violated in 2 structures by 0.13 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.97: HB2 PRO 97 + HB ILE 100 OK 97 99 98 100 3.4-5.7 3.0/3378=87, 3393=86...(29) HB2 PRO 97 - HB ILE 400 far 15 99 15 - 2.2-70.5 Violated in 2 structures by 0.03 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.96: HD3 PRO 97 + HB ILE 100 OK 95 100 95 100 1.9-6.5 3378=100, 3.0/3393=58...(28) QD ARG 103 + HB ILE 100 OK 28 96 30 98 2.3-7.7 3551/3.0=43, ~3548=38...(21) HD3 PRO 97 - HB ILE 400 far 7 100 8 - 2.1-67.1 QD ARG 103 - HB ILE 400 far 5 96 5 - 5.1-46.7 Violated in 2 structures by 0.04 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 3.7-4.8 2.9/1136=98...(20) HA GLN 101 - HB ILE 400 far 0 100 0 - 7.5-64.0 Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.99: QD ARG 103 + HA ILE 100 OK 97 97 100 100 1.6-5.2 2.5/3548=81, 2.5/3549=77...(22) HD3 PRO 97 + HA ILE 100 OK 52 87 60 100 4.9-8.5 3378/3.0=61...(21) QD ARG 103 - HA ILE 400 far 7 97 8 - 5.4-46.1 HD3 PRO 97 - HA ILE 400 far 4 87 5 - 5.1-66.4 Violated in 3 structures by 0.06 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 poor 15 65 23 - 6.2-12.3 QD1 LEU 62 - HA ILE 400 far 0 65 0 - 7.7-32.1 Violated in 20 structures by 3.03 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HB ILE 100 OK 95 100 95 100 1.8-7.8 1609/2.1=98, 2.1/3464=71...(24) QD1 LEU 96 - HB ILE 400 far 5 100 5 - 4.1-36.5 Violated in 1 structures by 0.17 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + HB ILE 100 OK 95 100 95 100 1.2-8.7 3465/2.1=97, 3472/3.2=80...(28) QD2 LEU 96 - HB ILE 400 far 7 100 8 - 4.3-39.0 Violated in 2 structures by 0.21 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QG2 ILE 100 OK 95 100 95 100 1.5-6.3 2.1/1609=72, 3472/3.2=44...(35) QD2 LEU 96 - QG2 ILE 400 far 2 100 3 - 3.9-14.1 Violated in 5 structures by 0.25 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 - 4.8-64.7 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 3 out of 9 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.0-3.2 3.2=70, 3.2/3482=28...(22) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 + HG12 ILE 100 OK 26 87 35 86 2.9-7.2 3.2/3468=21, 3.2/3469=18...(21) QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 4.6-10.6 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 4.7-38.9 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 4.9-36.0 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 5.1-64.9 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 6.5-32.7 QG1 VAL 88 - HG12 ILE 100 far 0 100 0 - 7.2-13.8 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 2.8-7.0 1609/3.2=89...(24) QD1 LEU 96 - HG12 ILE 400 far 5 100 5 - 2.8-35.7 Violated in 3 structures by 0.30 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HG12 ILE 100 OK 97 100 98 100 1.6-6.4 3472/2.1=99, 3465/3.2=91...(28) QD2 LEU 96 - HG12 ILE 400 far 10 100 10 - 4.8-38.2 Violated in 3 structures by 0.36 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HG13 ILE 100 OK 95 100 95 100 1.7-8.3 1609/3.2=96, 3468/1.8=92...(20) QD1 LEU 96 - HG13 ILE 400 far 10 100 10 - 2.4-35.7 Violated in 1 structures by 0.24 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + HG13 ILE 100 OK 95 100 95 100 2.1-7.6 3472/2.1=100...(22) QD2 LEU 96 - HG13 ILE 400 far 10 100 10 - 4.5-38.2 Violated in 2 structures by 0.32 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QD1 ILE 100 OK 92 100 93 100 2.2-6.0 3465/3.2=52, 240/3485=36...(30) QD2 LEU 96 - QD1 ILE 400 far 7 100 8 - 4.0-16.5 Violated in 13 structures by 0.58 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 5 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 7 96 8 - 2.6-9.0 HB3 LEU 122 - HG13 ILE 400 far 0 96 0 - 4.6-67.0 HG12 ILE 100 - HG13 ILE 400 far 0 100 0 - 4.8-64.7 QG ARG 66 - HG13 ILE 100 far 0 97 0 - 8.3-20.8 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 12 assignments used, quality = 0.80: QB GLU 99 + HG13 ILE 100 OK 63 97 65 100 4.0-6.2 2725/2.1=67, 2.1/3475=56...(13) HB3 PRO 97 + HG13 ILE 100 OK 46 81 58 100 3.6-7.4 1.8/3395=52, ~3386=43...(27) HB3 PRO 58 - HG13 ILE 100 poor 15 85 40 43 2.9-11.4 3476/1.8=19, 2725/2.1=13...(6) HB3 PRO 97 - HG13 ILE 400 far 12 81 15 - 2.0-69.9 HB2 GLN 101 - HG13 ILE 100 far 10 100 10 - 4.0-8.5 HG3 GLN 101 - HG13 ILE 100 far 7 100 8 - 3.1-9.3 QB GLU 99 - HG13 ILE 400 far 5 97 5 - 4.6-51.3 HB3 PRO 58 - HG13 ILE 400 far 2 85 3 - 4.2-62.6 HG3 GLN 101 - HG13 ILE 400 far 0 100 0 - 6.0-65.7 HB2 GLN 101 - HG13 ILE 400 far 0 100 0 - 6.6-64.1 HB2 GLU 41 - HG13 ILE 400 far 0 100 0 - 9.3-52.0 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 9.3-16.1 Violated in 17 structures by 0.55 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.80: QG GLU 99 + HG13 ILE 100 OK 80 89 90 100 1.9-7.1 3477/1.8=87, 1613/3.2=68...(11) QG GLU 99 - HG13 ILE 400 poor 20 89 23 - 3.2-50.5 HG2 GLU 41 - HG13 ILE 400 far 0 100 0 - 7.7-50.0 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 8.0-15.1 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 9.0-14.4 HB VAL 88 - HG13 ILE 100 far 0 100 0 - 9.4-16.5 Violated in 2 structures by 0.23 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 3 out of 12 assignments used, quality = 0.79: QB GLU 99 + HG12 ILE 100 OK 48 89 55 99 3.2-5.8 2725/2.1=64, 2.1/3477=57...(11) HB3 PRO 97 + HG12 ILE 100 OK 42 63 68 100 3.9-7.1 2.3/3386=56, 3.0/3375=44...(27) HB3 PRO 58 + HG12 ILE 100 OK 29 96 48 64 2.1-11.6 2139/3953=33...(9) HB3 PRO 97 - HG12 ILE 400 far 9 63 15 - 3.1-69.9 HB2 GLN 101 - HG12 ILE 100 far 7 99 8 - 3.1-8.2 HG3 GLN 101 - HG12 ILE 100 far 2 97 3 - 2.4-9.2 HB3 PRO 58 - HG12 ILE 400 far 2 96 3 - 5.0-62.8 QB GLU 99 - HG12 ILE 400 far 0 89 0 - 5.2-51.3 HG3 GLN 101 - HG12 ILE 400 far 0 97 0 - 5.4-66.4 HB2 GLN 101 - HG12 ILE 400 far 0 99 0 - 7.7-64.3 HB2 GLU 41 - HG12 ILE 400 far 0 97 0 - 8.6-52.0 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 9.4-15.9 Violated in 13 structures by 0.35 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.79: QG GLU 99 + HG12 ILE 100 OK 79 89 90 100 1.9-6.2 3475/1.8=65, 1613/3.2=58...(12) QG GLU 99 - HG12 ILE 400 poor 18 89 20 - 3.7-50.7 HG2 GLU 41 - HG12 ILE 400 far 0 100 0 - 6.8-49.8 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 8.8-14.8 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.9-15.6 HB VAL 88 - HG12 ILE 100 far 0 100 0 - 9.2-17.4 Violated in 7 structures by 0.26 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 2 out of 6 assignments used, quality = 0.95: HD3 PRO 97 + HG13 ILE 100 OK 90 100 90 100 2.1-6.8 3378/3.0=77, 3.0/3395=69...(27) QD ARG 103 + HG13 ILE 100 OK 54 96 60 95 2.8-8.3 3551/424=44, 2728/2.1=38...(15) HD3 PRO 97 - HG13 ILE 400 far 12 100 13 - 2.7-66.1 QD ARG 103 - HG13 ILE 400 far 7 96 8 - 3.6-45.9 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.8-14.6 QD ARG 124 - HG13 ILE 400 far 0 97 0 - 9.6-51.7 Violated in 3 structures by 0.08 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 9 assignments used, quality = 0.00: HD3 PRO 58 - HG13 ILE 100 far 11 63 18 - 4.9-12.8 HA VAL 104 - HG13 ILE 100 far 2 97 3 - 5.5-10.1 HD3 PRO 58 - HG13 ILE 400 far 2 63 3 - 5.2-63.0 HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 6.3-12.6 HA2 GLY 94 - HG13 ILE 100 far 0 57 0 - 7.8-13.3 HA VAL 104 - HG13 ILE 400 far 0 97 0 - 8.6-59.1 HA3 GLY 94 - HG13 ILE 400 far 0 100 0 - 9.1-65.9 HA GLU 113 - HG13 ILE 100 far 0 97 0 - 9.4-17.8 HA LEU 62 - HG13 ILE 100 far 0 99 0 - 9.5-16.4 Violated in 20 structures by 2.23 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 15 assignments used, quality = 0.91: HD2 PRO 97 + HG12 ILE 100 OK 91 98 93 100 1.9-6.8 3375=98, 2.3/3386=83...(30) HD3 PRO 98 - HG12 ILE 100 poor 19 68 28 - 4.8-8.9 HD3 PRO 58 - HG12 ILE 100 far 15 99 15 - 4.7-12.2 HD2 PRO 97 - HG12 ILE 400 far 12 98 13 - 2.7-67.4 HD3 PRO 98 - HG12 ILE 400 far 5 68 8 - 3.8-71.3 HD3 PRO 58 - HG12 ILE 400 far 2 99 3 - 6.0-62.9 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 6.3-12.5 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 6.3-10.9 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 7.2-13.5 HA3 GLY 94 - HG12 ILE 400 far 0 81 0 - 7.6-66.1 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 7.6-67.2 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.1-18.7 HA VAL 104 - HG12 ILE 400 far 0 96 0 - 8.3-59.3 HA GLU 113 - HG12 ILE 100 far 0 97 0 - 9.1-19.3 HA LEU 62 - HG12 ILE 100 far 0 63 0 - 9.1-16.7 Violated in 7 structures by 0.47 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 2.0-4.1 2732/2.1=78, 4.2=78...(19) HA ILE 100 - HG12 ILE 400 far 5 93 5 - 3.7-65.1 HA GLU 90 - HG12 ILE 100 far 0 95 0 - 7.9-15.0 Violated in 2 structures by 0.01 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 2 out of 14 assignments used, quality = 0.96: HD2 PRO 97 + HB ILE 100 OK 93 98 95 100 1.9-6.9 1.8/3378=87, 3375/3.0=67...(26) HD3 PRO 98 + HB ILE 100 OK 40 68 68 87 5.2-8.1 4.2/3393=50, ~8116=43...(6) HD2 PRO 97 - HB ILE 400 far 12 98 13 - 3.4-68.4 HA VAL 104 - HB ILE 100 far 7 96 8 - 4.9-9.4 HD3 PRO 98 - HB ILE 400 far 3 68 5 - 3.6-72.2 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 6.7-12.3 HD3 PRO 58 - HB ILE 400 far 0 99 0 - 6.9-63.9 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 7.6-10.0 HA3 GLY 94 - HB ILE 400 far 0 81 0 - 8.0-67.0 HA GLU 54 - HB ILE 100 far 0 78 0 - 8.3-12.0 HA LEU 62 - HB ILE 100 far 0 63 0 - 9.1-16.1 HA GLU 54 - HB ILE 400 far 0 78 0 - 9.4-68.1 QA GLY 128 - HB ILE 100 far 0 60 0 - 9.8-19.7 HD3 PRO 112 - HB ILE 100 far 0 100 0 - 9.9-17.6 Violated in 2 structures by 0.09 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 2 out of 9 assignments used, quality = 0.62: HA LEU 122 + QD1 ILE 100 OK 40 100 60 67 3.6-8.4 3.0/2722=20, 3.0/569=16...(9) HA ARG 123 + QD1 ILE 100 OK 37 89 50 83 3.0-9.3 4.6/2729=55, 2.5/4039=19...(9) HA ARG 123 - QD1 ILE 400 far 4 89 5 - 3.7-43.6 HA LEU 122 - QD1 ILE 400 far 2 100 3 - 5.8-40.1 HB THR 56 - QD1 ILE 400 far 0 85 0 - 8.6-35.6 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 9.0-33.9 HB THR 56 - QD1 ILE 100 far 0 85 0 - 9.3-15.9 HA GLN 107 - QD1 ILE 100 far 0 87 0 - 9.4-13.8 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 9.7-15.4 Violated in 10 structures by 0.63 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.69: QE TYR 52 + QD1 ILE 100 OK 69 100 70 99 4.0-8.9 2.2/3486=63, 240/3472=58...(13) QE TYR 52 - QD1 ILE 400 far 5 100 5 - 2.0-23.7 Violated in 20 structures by 1.50 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.34: QD TYR 52 + QD1 ILE 100 OK 34 98 35 99 4.5-8.8 2.2/3485=78, 252/3472=68...(10) QD TYR 52 - QD1 ILE 400 far 5 98 5 - 3.6-22.9 Violated in 20 structures by 2.31 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 0 out of 8 assignments used, quality = 0.00: QD PHE 92 - QD1 ILE 100 far 10 100 10 - 5.1-9.7 HE22 GLN 107 - QD1 ILE 100 far 8 78 10 - 5.3-11.8 HE22 GLN 59 - QD1 ILE 100 far 7 99 8 - 5.7-14.3 HE22 GLN 59 - QD1 ILE 400 far 5 99 5 - 4.5-35.2 H LEU 96 - QD1 ILE 400 far 2 95 3 - 4.5-39.5 H LEU 96 - QD1 ILE 100 far 2 95 3 - 5.5-8.5 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 9.0-20.5 HE22 GLN 107 - QD1 ILE 400 far 0 78 0 - 9.8-31.8 Violated in 18 structures by 0.92 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.4-4.2 233/2.1=80, 237/2.1=74...(28) H ARG 103 + QD1 ILE 100 OK 64 98 78 84 4.4-5.9 238/2732=30, 1674/3.2=26...(13) H ILE 100 - QD1 ILE 400 far 12 100 13 - 4.1-41.0 H ARG 103 - QD1 ILE 400 far 0 98 0 - 5.5-38.4 Violated in 1 structures by 0.01 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 3.1-5.0 1136/3.2=80, 3.6/2732=71...(15) H GLN 101 - QD1 ILE 400 far 7 99 8 - 5.3-39.5 H GLN 59 - QD1 ILE 400 far 5 100 5 - 5.6-35.2 H GLN 59 - QD1 ILE 100 far 0 100 0 - 6.2-14.7 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.8-13.2 H GLY 127 - QD1 ILE 100 far 0 100 0 - 6.9-14.2 H LEU 89 - QD1 ILE 100 far 0 85 0 - 7.7-13.9 H ALA 116 - QD1 ILE 400 far 0 89 0 - 7.8-32.7 Violated in 2 structures by 0.03 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 1.6-4.3 233=95, 3492/1.8=78...(20) H ARG 103 - HG13 ILE 100 far 9 89 10 - 4.4-7.4 H ILE 100 - HG13 ILE 400 far 5 96 5 - 4.7-67.3 H ARG 103 - HG13 ILE 400 far 2 89 3 - 5.4-64.2 Violated in 11 structures by 0.11 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.3-5.2 1136/3.0=91, 3489/2.1=81...(11) H GLN 101 - HG13 ILE 400 far 5 100 5 - 5.9-65.5 H GLN 59 - HG13 ILE 100 far 5 99 5 - 6.1-15.5 H ALA 116 - HG13 ILE 100 far 0 97 0 - 6.9-14.3 H GLN 59 - HG13 ILE 400 far 0 99 0 - 8.3-61.1 H GLY 127 - HG13 ILE 100 far 0 99 0 - 9.0-19.3 Violated in 10 structures by 0.09 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 1.7-4.1 237=82, 233/1.8=77...(20) H ARG 103 - HG12 ILE 100 far 9 89 10 - 5.0-7.3 H ARG 103 - HG12 ILE 400 far 0 89 0 - 5.7-64.4 H ILE 100 - HG12 ILE 400 far 0 96 0 - 6.0-67.4 Violated in 9 structures by 0.10 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.9-5.0 1136/3.0=77, 1137=64...(14) H GLN 59 - HG12 ILE 100 far 4 81 5 - 5.6-15.4 H GLN 101 - HG12 ILE 400 far 0 93 0 - 6.3-65.6 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.1-15.7 H GLY 127 - HG12 ILE 100 far 0 81 0 - 8.9-19.0 H GLN 59 - HG12 ILE 400 far 0 81 0 - 9.1-60.7 Violated in 14 structures by 0.22 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 2.0-3.3 1136=99, 474/3.0=62...(17) H GLN 101 - HB ILE 400 far 0 99 0 - 6.5-66.5 H ALA 116 - HB ILE 100 far 0 100 0 - 7.8-15.0 H GLN 59 - HB ILE 100 far 0 93 0 - 8.0-14.5 H LEU 89 - HB ILE 100 far 0 100 0 - 9.2-14.3 H GLN 59 - HB ILE 400 far 0 93 0 - 9.3-61.2 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.1 4.1=70, 233/3.0=58...(27) H ARG 103 + HB ILE 100 OK 31 98 38 84 4.6-5.7 238/3.0=30, 454/1136=29...(12) H ILE 100 - HB ILE 400 far 0 100 0 - 5.4-68.3 H ARG 103 - HB ILE 400 far 0 98 0 - 7.3-65.2 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 96 98 100 98 2.9-4.1 238=46, 486/737=36...(15) H ILE 100 - HA ILE 400 far 0 100 0 - 5.7-67.6 H ARG 103 - HA ILE 400 far 0 98 0 - 7.0-64.5 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 = 0.75: H ALA 102 + HA ILE 100 OK 75 81 100 94 3.5-5.0 4.7/474=68, 230/3.0=46...(8) H GLY 106 - HA ILE 100 far 7 99 8 - 6.2-9.6 H ALA 102 - HA ILE 400 far 4 81 5 - 5.7-66.1 H GLY 106 - HA ILE 400 far 0 99 0 - 10.0-60.3 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 6 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.3-3.6 3.6=100 H GLN 101 - HA ILE 400 far 0 99 0 - 6.8-65.8 H ALA 116 - HA ILE 100 far 0 100 0 - 7.5-13.9 H GLY 127 - HA ILE 100 far 0 93 0 - 7.9-18.6 H GLN 59 - HA ILE 100 far 0 93 0 - 8.2-16.2 H GLN 59 - HA ILE 400 far 0 93 0 - 9.2-60.6 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 0 100 0 - 7.3-24.7 H GLU 113 - QA GLY 128 far 0 97 0 - 9.1-24.4 Violated in 20 structures by 10.24 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HA GLN 101 OK 95 100 95 100 1.6-8.6 3331=100, 3.2/3509=52...(37) QD1 LEU 96 - HA GLN 401 far 5 100 5 - 2.5-34.4 Violated in 1 structures by 0.24 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 13 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 101 OK 93 95 100 99 1.9-3.6 3591/3331=44, 3597=38...(20) QG2 ILE 100 + HA GLN 101 OK 80 92 88 99 2.7-4.8 1609/3331=44...(27) QD1 LEU 122 - HA GLN 101 far 7 90 8 - 3.5-8.0 QD1 ILE 100 - HA GLN 101 far 5 100 5 - 3.9-6.1 QG1 VAL 88 - HA GLN 101 far 2 78 3 - 4.8-11.4 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.9-9.6 QD1 LEU 122 - HA GLN 401 far 0 90 0 - 6.1-37.6 QQG VAL 104 - HA GLN 401 far 0 95 0 - 6.6-17.0 QG2 ILE 100 - HA GLN 401 far 0 92 0 - 6.6-34.6 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 7.2-39.5 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 7.3-37.4 QD2 LEU 86 - HA GLN 401 far 0 100 0 - 9.1-27.7 QD2 LEU 86 - HA GLN 101 far 0 100 0 - 9.3-13.1 Violated in 1 structures by 0.01 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + HA GLN 101 OK 92 97 95 100 2.6-7.8 2.1/3331=99, 1752=96...(31) QD2 LEU 96 - HA GLN 401 far 12 97 13 - 3.3-36.8 Violated in 2 structures by 0.18 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.89: QD1 LEU 96 + HG2 GLN 101 OK 89 93 95 100 1.9-6.7 4092/1.8=64, 3.2/4096=60...(30) QD1 LEU 96 - HG2 GLN 401 far 9 93 10 - 1.9-35.4 QD1 LEU 96 - QG GLN 105 far 3 61 5 - 4.8-11.1 QD1 LEU 96 - QG GLN 405 far 3 61 5 - 5.3-18.4 Violated in 5 structures by 0.25 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 3 out of 34 assignments used, quality = 0.93: QQG VAL 104 + HG2 GLN 101 OK 78 94 90 91 3.3-4.9 3596=52, 3591/3503=33...(12) QQG VAL 104 + QG GLN 105 OK 55 62 98 91 2.3-4.7 3600/2.1=50...(9) QG2 ILE 100 + HG2 GLN 101 OK 34 92 40 93 3.3-7.0 1612/1.8=37...(15) QG1 VAL 77 - QG GLN 405 far 3 55 5 - 4.2-07.5 QD1 ILE 100 - HG2 GLN 101 far 2 100 3 - 3.8-7.8 QG2 ILE 100 - HG2 GLN 401 far 2 92 3 - 4.7-35.6 QG1 VAL 88 - HG2 GLN 101 far 2 78 3 - 4.8-11.4 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 4.8-9.4 QQG VAL 104 - QG GLN 405 far 0 62 0 - 5.0-03.1 QQG VAL 104 - HG2 GLN 401 far 0 94 0 - 5.2-18.0 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 5.3-14.8 QG2 VAL 77 - QG GLN 405 far 0 71 0 - 5.8-07.1 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 5.8-8.2 QD2 LEU 86 - QG GLN 105 far 0 70 0 - 5.9-14.8 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.0-10.6 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.3-11.3 QD1 ILE 100 - HG2 GLN 401 far 0 100 0 - 6.4-38.4 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 6.5-18.7 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.9-12.4 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.3-9.6 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 7.4-21.2 QD2 LEU 86 - HG2 GLN 401 far 0 100 0 - 7.6-29.3 QG1 VAL 77 - QG GLN 105 far 0 55 0 - 7.9-26.0 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 7.9-38.6 QD2 LEU 86 - QG GLN 405 far 0 70 0 - 8.0-12.6 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 8.2-21.4 QG2 VAL 77 - QG GLN 105 far 0 71 0 - 8.7-24.4 QG1 VAL 88 - QG GLN 405 far 0 48 0 - 8.7-14.5 QD2 LEU 86 - HG2 GLN 101 far 0 100 0 - 9.0-13.8 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 9.1-40.5 QG1 VAL 88 - HG2 GLN 401 far 0 78 0 - 9.7-31.1 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 9.8-23.1 Violated in 12 structures by 0.16 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 1.5-6.4 2.1/3503=98, 3.2/4096=90...(26) QD2 LEU 96 - HG2 GLN 401 far 15 100 15 - 1.6-37.8 QD2 LEU 96 - QG GLN 105 poor 14 70 20 - 5.6-11.1 QD2 LEU 96 - QG GLN 405 far 5 70 8 - 4.5-20.6 Violated in 4 structures by 0.18 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 96 + HB2 GLN 101 OK 95 100 95 100 2.6-7.7 3331/3.0=80, 3513/1.8=76...(35) QD1 LEU 96 - HB2 GLN 401 far 10 100 10 - 3.6-35.3 QD1 LEU 96 - HB2 GLU 425 far 0 84 0 - 9.3-35.9 Violated in 4 structures by 0.21 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 96 + HB2 GLN 101 OK 88 90 98 100 2.4-7.0 2.1/3506=94, 4064/1.8=83...(35) QD2 LEU 96 - HB2 GLN 401 far 11 90 13 - 3.0-37.7 QD2 LEU 96 - HB2 GLU 425 far 0 71 0 - 8.6-38.0 Violated in 4 structures by 0.23 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 46 92 58 87 2.9-6.1 1.9/3501=35, 728/738=33...(9) HB2 LEU 93 - HA GLN 101 poor 16 83 45 43 2.6-5.9 3258/3331=20, 1205/477=8...(7) HB3 GLN 101 - HA GLN 401 far 5 100 5 - 4.1-63.9 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.2-11.5 HB3 GLU 81 - HA GLN 101 far 0 97 0 - 6.4-22.9 HB2 LEU 93 - HA GLN 401 far 0 83 0 - 6.9-61.2 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.5-9.7 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.6-14.0 HG LEU 122 - HA GLN 401 far 0 90 0 - 8.9-65.7 HB2 GLU 53 - HA GLN 101 far 0 76 0 - 9.3-16.1 QB ARG 123 - HA GLN 401 far 0 76 0 - 9.4-49.9 HB VAL 104 - HA GLN 401 far 0 92 0 - 9.9-58.0 HB2 LEU 65 - HA GLN 101 far 0 100 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.65: HB2 LEU 96 + HA GLN 101 OK 65 99 65 100 2.4-7.7 3.2/3331=61, 3339=54...(33) HB2 LEU 96 - HA GLN 401 far 7 99 8 - 4.5-62.5 QB ALA 117 - HA GLN 101 far 0 90 0 - 9.9-11.4 Violated in 13 structures by 0.97 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 12 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.2-3.0 3.0=97, 437/1.8=69...(18) HG2 GLN 101 - HB3 GLN 401 far 5 100 5 - 3.1-65.2 QG GLN 105 - HB3 GLN 401 far 3 60 5 - 3.1-44.4 HB2 PRO 98 - HB3 GLN 101 far 2 63 3 - 4.4-7.5 QG GLN 105 - HB3 GLN 101 far 2 60 3 - 4.2-7.5 HB2 PRO 98 - HB3 GLN 401 far 0 63 0 - 5.5-72.0 HG2 GLU 85 - HB3 GLN 101 far 0 85 0 - 5.6-18.1 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 7.4-18.1 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 8.4-19.0 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 8.9-12.2 HB2 PRO 58 - HB3 GLU 125 far 0 50 0 - 9.7-24.9 HG2 GLU 76 - HB3 GLN 401 far 0 90 0 - 9.9-47.9 Violated in 15 structures by 0.03 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 3 out of 25 assignments used, quality = 0.87: QQG VAL 104 + HB3 GLN 101 OK 58 71 88 94 4.0-5.6 3596/3511=34...(15) QG2 ILE 100 + HB3 GLN 101 OK 58 100 60 97 3.9-5.8 4.1/241=48, 1609/3513=37...(15) HB3 LEU 96 + HB3 GLN 101 OK 25 76 33 100 1.9-7.5 3.2/3513=36, ~4096=31...(29) QD2 LEU 122 - HB3 GLU 125 far 5 36 15 - 3.3-8.0 QD1 ILE 100 - HB3 GLN 101 far 4 89 5 - 4.8-7.0 QG2 ILE 100 - HB3 GLN 401 far 0 100 0 - 5.2-36.8 QQG VAL 104 - HB3 GLN 401 far 0 71 0 - 5.3-18.9 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.4-9.1 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 5.4-66.0 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.5-9.5 QD1 ILE 100 - HB3 GLN 401 far 0 89 0 - 5.9-39.6 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 6.0-11.4 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 6.1-39.8 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 6.3-12.2 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.3-9.6 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 6.9-13.4 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 7.1-13.2 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 7.2-41.6 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 7.3-10.8 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.9-13.2 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 8.4-42.3 QD2 LEU 118 - HB3 GLN 401 far 0 87 0 - 8.4-33.2 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 8.9-38.8 QD2 LEU 86 - HB3 GLN 401 far 0 99 0 - 9.2-29.8 HB3 LEU 96 - HB3 GLU 425 far 0 48 0 - 9.7-65.1 Violated in 16 structures by 0.37 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 96 + HB3 GLN 101 OK 94 99 95 100 3.1-7.0 3331/3.0=81, 4062/1.8=81...(35) QD1 LEU 96 - HB3 GLN 401 far 12 99 13 - 4.2-36.5 QD1 LEU 96 - HB3 GLU 425 far 0 70 0 - 8.2-37.0 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.4-15.6 Violated in 1 structures by 0.12 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.83: QD2 LEU 96 + HB3 GLN 101 OK 83 85 98 100 1.9-6.9 2.1/3513=93, 4060/1.8=84...(33) QD2 LEU 96 - HB3 GLN 401 far 11 85 13 - 3.6-39.0 QD2 LEU 96 - HB3 GLU 425 far 0 55 0 - 8.4-38.9 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 9.7-15.4 Violated in 5 structures by 0.13 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 5 99 5 - 4.1-63.9 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 26 assignments used, quality = 0.87: QQG VAL 104 + HB2 GLN 101 OK 61 71 90 96 3.5-5.6 3596/437=39, 3512/1.8=33...(15) QG2 ILE 100 + HB2 GLN 101 OK 54 100 55 98 3.4-6.5 1609/3506=44...(18) HB3 LEU 96 + HB2 GLN 101 OK 28 76 38 100 1.4-7.7 3.2/3506=42, ~4096=35...(33) QD1 ILE 100 - HB2 GLN 101 far 7 89 8 - 4.2-7.4 QD2 LEU 122 - HB2 GLU 125 far 4 44 10 - 3.4-8.9 QD1 LEU 122 - HB2 GLN 101 far 2 63 3 - 5.2-9.2 HB3 LEU 96 - HB2 GLN 401 far 0 76 0 - 5.5-64.5 QG2 ILE 100 - HB2 GLN 401 far 0 100 0 - 5.5-35.5 QQG VAL 104 - HB2 GLN 401 far 0 71 0 - 5.6-17.8 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 5.8-10.4 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 5.9-9.6 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 6.1-13.0 QD1 ILE 100 - HB2 GLN 401 far 0 89 0 - 6.1-38.3 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 6.1-38.5 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.6-11.7 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 7.2-14.6 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 7.2-40.3 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 7.4-10.8 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 7.6-14.2 QD2 LEU 86 - HB2 GLN 401 far 0 99 0 - 8.2-28.6 QD2 LEU 118 - HB2 GLN 401 far 0 87 0 - 8.4-31.9 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 8.4-14.1 QD2 LEU 86 - HB2 GLN 101 far 0 99 0 - 9.0-14.5 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 9.1-37.8 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 9.3-41.3 QG1 VAL 77 - HB2 GLN 401 far 0 99 0 - 10.0-20.6 Violated in 12 structures by 0.15 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 - HG2 GLN 101 poor 12 100 33 35 4.7-7.8 4.9/4095=21, 1117/1.8=13 HA PRO 97 - HG2 GLN 401 far 5 100 5 - 5.0-69.4 HA PRO 97 - QG GLN 405 far 0 71 0 - 6.0-48.3 HA PRO 97 - QG GLN 105 far 0 71 0 - 7.5-12.4 Violated in 20 structures by 1.57 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 7 assignments used, quality = 1.00: H LEU 96 + HA GLN 101 OK 97 97 100 100 3.7-6.7 462=96, 1188/3331=82...(15) QD PHE 92 + HA GLN 101 OK 96 99 98 99 3.8-6.8 148/3331=83, 153/1752=58...(9) H LEU 96 - HA GLN 401 far 5 97 5 - 5.2-64.1 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.9-10.3 QD PHE 92 - HA GLN 401 far 0 99 0 - 7.7-41.6 HE22 GLN 59 - HA GLN 101 far 0 97 0 - 9.3-15.1 HE22 GLN 59 - HA GLN 401 far 0 97 0 - 9.9-58.6 Violated in 3 structures by 0.04 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 3.3-4.5 486/738=60, 242/5.0=53...(16) H ILE 100 + HA GLN 101 OK 99 99 100 100 4.4-5.2 241/3.0=90, 231/2.9=48...(14) H ARG 103 - HA GLN 401 far 0 100 0 - 7.2-62.5 H ILE 100 - HA GLN 401 far 0 99 0 - 7.7-65.6 QE PHE 47 - HA GLN 101 far 0 95 0 - 9.4-13.6 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 6 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 1.7-5.5 475=100, 1194/656=87...(18) H ALA 95 + HA GLN 101 OK 36 97 38 98 5.3-8.1 445/462=67, 1113/3331=53...(7) HE21 GLN 101 - HA GLN 401 far 2 100 3 - 2.1-64.9 H ALA 95 - HA GLN 401 far 2 97 3 - 6.2-62.8 H LEU 122 - HA GLN 101 far 0 81 0 - 8.2-11.5 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 9.6-14.3 Violated in 6 structures by 0.02 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.6-2.8 2.9=100 H GLN 101 - HA GLN 401 far 0 99 0 - 6.0-63.9 H LEU 89 - HA GLN 101 far 0 100 0 - 6.0-11.4 H ALA 116 - HA GLN 101 far 0 100 0 - 8.5-13.6 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 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 7 96 8 - 5.7-7.9 H ALA 102 - HA GLN 401 far 2 100 3 - 5.9-64.1 H GLY 106 - HA GLN 401 far 0 96 0 - 7.6-58.2 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 4 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 99 3.2-4.4 738=82, 725/3331=43...(11) H GLU 41 - HA GLN 401 far 0 85 0 - 7.3-48.4 H VAL 104 - HA GLN 401 far 0 90 0 - 9.3-60.1 H GLY 121 - HA GLN 101 far 0 90 0 - 9.4-12.5 Violated in 3 structures by 0.02 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 6 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 100 100 100 100 3.6-5.8 241=99, 4.6/3531=55...(10) H ARG 103 + HB3 GLN 101 OK 96 99 100 97 4.3-5.6 3532/1.8=57, 4.5/3530=52...(9) H ILE 100 - HB3 GLN 401 far 5 100 5 - 5.6-68.2 H ARG 103 - HB3 GLN 401 far 5 99 5 - 4.9-65.0 H ILE 100 - HB3 GLU 125 far 0 72 0 - 8.9-15.6 H ARG 103 - HB3 GLU 125 far 0 70 0 - 9.2-15.6 Violated in 2 structures by 0.04 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.0-3.6 1214=84, 3533/1.8=79...(14) H ALA 102 - HB3 GLN 401 far 10 100 10 - 4.4-66.6 H GLY 106 - HB3 GLN 401 far 4 83 5 - 5.2-60.7 H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.1-9.3 H ALA 102 - HB3 GLU 125 far 0 71 0 - 9.1-16.7 H LEU 45 - HB3 GLN 401 far 0 73 0 - 9.9-55.4 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.1-3.5 4.1=77, 3535/1.8=76...(18) H GLY 127 - HB3 GLU 125 far 9 51 18 - 4.8-8.1 H GLN 101 - HB3 GLN 401 far 5 93 5 - 3.7-66.5 H LEU 89 - HB3 GLN 101 far 0 100 0 - 6.0-13.3 H GLN 59 - HB3 GLU 125 far 0 51 0 - 9.5-27.3 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 7 assignments used, quality = 0.94: H ARG 103 + HB2 GLN 101 OK 88 99 98 91 4.5-5.5 4.5/3533=42, 244/3.0=32...(10) H ILE 100 + HB2 GLN 101 OK 50 100 50 100 3.5-6.1 241/1.8=98, 4.6/3535=45...(10) H ILE 100 - HB2 GLN 401 far 5 100 5 - 5.0-66.7 H ARG 103 - HB2 GLN 401 far 2 99 3 - 5.2-63.5 H ARG 103 - HB2 GLU 125 far 0 82 0 - 8.3-16.3 H ILE 100 - HB2 GLU 125 far 0 84 0 - 9.3-15.8 QE PHE 47 - HB2 GLN 101 far 0 100 0 - 10.0-15.7 Violated in 18 structures by 0.48 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 95 96 100 99 2.2-3.8 1214/1.8=74, 4.6=67...(14) H ALA 102 - HB2 GLN 401 far 7 96 8 - 4.3-65.1 H GLY 106 - HB2 GLN 401 far 3 65 5 - 4.9-59.2 H GLY 106 - HB2 GLN 101 far 0 65 0 - 6.6-9.4 H ALA 102 - HB2 GLU 125 far 0 77 0 - 7.8-17.2 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 6 assignments used, quality = 0.00: H GLY 128 - HB2 GLU 125 far 12 83 15 - 4.0-8.7 H GLY 121 - HB2 GLU 125 far 11 62 18 - 4.8-12.6 H VAL 104 - HB2 GLN 101 far 2 81 3 - 4.9-6.3 H GLU 41 - HB2 GLN 401 far 0 87 0 - 5.6-49.5 H VAL 104 - HB2 GLN 401 far 0 81 0 - 6.7-61.1 H GLN 91 - HB2 GLN 101 far 0 65 0 - 7.4-13.1 Violated in 19 structures by 1.10 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-3.6 4.1=66, 3531/1.8=65...(19) H GLY 127 - HB2 GLU 125 poor 14 44 33 - 3.4-7.3 H GLN 101 - HB2 GLN 401 far 4 78 5 - 3.9-64.9 H LEU 89 - HB2 GLN 101 far 0 97 0 - 5.8-13.9 H GLN 59 - HB2 GLU 125 far 0 44 0 - 9.0-28.4 Violated in 9 structures by 0.02 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 10 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.7-2.9 2.9=100 HZ2 TRP 72 - HA LEU 86 poor 13 67 20 - 4.3-9.7 HZ2 TRP 72 - HA LEU 386 far 3 67 5 - 4.0-48.1 QE PHE 47 - HA LEU 86 far 3 63 5 - 4.6-7.9 QE PHE 47 - HA LEU 386 far 2 63 3 - 3.8-33.6 H ILE 100 - HA ARG 403 far 0 100 0 - 6.4-65.7 H ILE 100 - HA ARG 103 far 0 100 0 - 6.6-7.7 H ARG 103 - HA ARG 403 far 0 100 0 - 9.2-62.6 H TRP 72 - HA LEU 86 far 0 62 0 - 9.2-14.2 H TRP 72 - HA LEU 386 far 0 62 0 - 9.8-42.2 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 12 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 121 - HA ARG 103 far 5 99 5 - 5.5-11.3 H LEU 73 - HA LEU 86 far 0 54 0 - 7.0-13.1 H ALA 115 - HA LEU 86 far 0 38 0 - 7.4-16.2 H ARG 124 - HA ARG 103 far 0 63 0 - 7.7-14.1 H LEU 73 - HA LEU 386 far 0 54 0 - 8.1-42.7 H VAL 104 - HA LEU 386 far 0 66 0 - 8.6-55.4 H ARG 70 - HA LEU 86 far 0 62 0 - 8.9-12.5 H ALA 115 - HA ARG 103 far 0 65 0 - 8.9-13.2 H GLU 41 - HA LEU 86 far 0 63 0 - 9.0-22.0 H GLU 41 - HA ARG 403 far 0 97 0 - 9.6-47.7 H VAL 104 - HA LEU 86 far 0 66 0 - 9.8-14.5 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 10 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 poor 18 97 33 56 3.7-7.4 3.0/534=14, 3.0/540=12...(11) HA PRO 98 - HB3 ARG 403 far 2 81 3 - 5.0-66.7 HA3 GLY 39 - QB ARG 46 far 1 30 3 - 2.4-12.3 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 6.8-9.6 HA GLU 67 - QB ARG 46 far 0 29 0 - 7.6-11.1 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.1-11.8 HA LEU 86 - HB3 ARG 403 far 0 99 0 - 8.9-55.9 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 8.9-16.1 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 9.0-24.6 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 14 assignments used, quality = 0.99: QG2 ILE 100 + HB2 ARG 103 OK 80 96 95 88 2.4-4.7 1676/3569=22...(25) QQG VAL 104 + HB2 ARG 103 OK 76 90 95 88 2.5-5.0 3.3/3569=38, 3578/3.0=38...(13) QD1 LEU 122 + HB2 ARG 103 OK 57 85 85 79 1.9-6.0 4007/3.4=29, 3556/1.8=16...(20) QD1 ILE 100 + HB2 ARG 103 OK 40 99 65 62 3.1-5.9 2728/3.4=17...(10) QD2 LEU 118 + HB2 ARG 103 OK 23 65 68 53 1.9-7.1 887/3.0=8, ~534=8...(15) QD2 LEU 122 - HB2 ARG 103 poor 18 83 30 74 3.3-7.2 4008/3.4=27, ~4007=18...(18) QG2 ILE 100 - HB2 ARG 403 far 7 96 8 - 4.0-34.2 QD1 ILE 100 - HB2 ARG 403 far 0 99 0 - 5.2-37.2 QD1 LEU 122 - HB2 ARG 403 far 0 85 0 - 5.8-37.4 QD2 LEU 122 - HB2 ARG 403 far 0 83 0 - 6.1-39.3 QQG VAL 104 - HB2 ARG 403 far 0 90 0 - 6.9-16.7 QG1 VAL 88 - HB2 ARG 103 far 0 85 0 - 7.7-12.7 QD2 LEU 86 - HB2 ARG 403 far 0 100 0 - 8.5-26.9 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 9.8-30.9 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 13 assignments used, quality = 0.99: HA ARG 103 + HG3 ARG 103 OK 99 100 100 99 2.1-3.6 443/3.0=61, 4.2=57...(17) HA LEU 118 - HG3 ARG 103 poor 8 97 25 34 4.2-9.3 3541/3.0=8, ~534=6...(9) HA PRO 98 - HG3 ARG 403 far 0 81 0 - 5.5-69.0 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 5.8-11.8 HA PRO 98 - HG3 ARG 423 far 0 76 0 - 6.5-74.5 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.0-10.1 HA LEU 86 - HG3 ARG 403 far 0 99 0 - 7.3-58.2 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 7.7-14.6 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 8.1-12.6 HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 8.3-23.6 HA GLU 76 - HG3 ARG 403 far 0 97 0 - 8.9-53.0 HA LEU 86 - HG3 ARG 103 far 0 99 0 - 9.2-18.9 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 9.5-69.1 Violated in 4 structures by 0.02 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 15 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.1-3.9 443/448=69, 3544/1.8=67...(15) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.3-3.9 827/2.1=78, 4.3=55...(16) HA LEU 118 - HG2 ARG 103 poor 13 97 40 33 3.8-9.5 3541/3.0=8, 446/448=6...(7) HA LEU 86 - HG LEU 386 far 0 62 0 - 5.6-49.5 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 6.3-11.2 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 6.6-68.0 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.8-10.8 HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 7.6-25.0 HA GLU 76 - HG LEU 86 far 0 60 0 - 7.8-18.2 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 7.8-14.4 HA PRO 98 - HG2 ARG 423 far 0 74 0 - 7.8-73.1 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 7.8-14.1 HA LEU 86 - HG2 ARG 403 far 0 99 0 - 7.9-57.4 HA LEU 86 - HG2 ARG 103 far 0 99 0 - 9.2-19.1 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 9.8-69.1 Violated in 1 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 4 out of 28 assignments used, quality = 0.88: QD1 LEU 122 + QD ARG 103 OK 50 65 90 84 1.7-5.7 2.1/4008=43, 4007=31...(21) QD1 ILE 100 + QD ARG 103 OK 44 90 65 75 2.1-5.6 2728=29, 2732/3551=19...(15) QD2 LEU 122 + QD ARG 103 OK 35 63 70 80 2.0-6.6 2.1/4007=41, 4008=34...(18) QG2 ILE 100 + QD ARG 103 OK 34 100 38 91 1.8-5.9 3.2/3551=25, 1614=24...(24) QQG VAL 104 - QD ARG 103 poor 18 73 25 - 3.4-5.6 QD2 LEU 118 - QD ARG 103 poor 14 85 55 30 1.9-7.8 3917/729=7, 887/445=7...(8) QG2 ILE 100 - QD ARG 403 far 7 100 8 - 3.1-20.4 QD1 ILE 100 - QD ARG 403 far 5 90 5 - 3.0-23.0 QD1 LEU 122 - QD ARG 403 far 2 65 3 - 4.3-23.3 QD2 LEU 122 - QD ARG 403 far 0 63 0 - 5.3-25.0 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 5.5-10.6 QD2 LEU 86 - QD ARG 403 far 0 99 0 - 5.8-14.2 QD2 LEU 86 - QD ARG 346 far 0 96 0 - 6.0-05.6 QG1 VAL 88 - QD ARG 103 far 0 97 0 - 6.9-12.5 HB3 LEU 96 - QD ARG 403 far 0 73 0 - 7.0-46.0 QQG VAL 104 - QD ARG 403 far 0 73 0 - 7.3-04.7 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 7.7-15.6 QD2 LEU 86 - QD ARG 103 far 0 99 0 - 8.3-15.9 QG1 VAL 88 - QD ARG 403 far 0 97 0 - 8.6-16.1 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 8.6-17.4 QG1 VAL 77 - QD ARG 403 far 0 99 0 - 8.7-10.5 QG1 VAL 77 - QD ARG 46 far 0 95 0 - 8.8-22.3 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 8.8-16.0 QQG VAL 104 - QD ARG 346 far 0 68 0 - 9.6-96.2 QQG VAL 104 - QD ARG 46 far 0 68 0 - 9.7-16.0 QG2 VAL 77 - QD ARG 403 far 0 97 0 - 9.7-10.1 QG2 VAL 77 - QD ARG 103 far 0 97 0 - 9.9-22.3 Violated in 8 structures by 0.08 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 23 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 HD3 PRO 97 - HG2 ARG 123 far 9 86 10 - 2.1-15.9 HA LEU 73 - HG LEU 86 far 8 53 15 - 2.6-11.8 HD2 ARG 108 - HG LEU 86 far 4 47 8 - 3.2-17.2 QD ARG 124 - HG2 ARG 123 far 3 52 5 - 3.9-9.5 HA LEU 73 - HG LEU 386 far 1 53 3 - 3.7-41.1 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 5.0-14.3 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 5.1-70.2 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.7-10.2 QD ARG 103 - HG2 ARG 403 far 0 99 0 - 5.8-45.3 HD3 PRO 97 - HG2 ARG 403 far 0 92 0 - 6.0-65.3 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 6.3-11.5 HB2 PHE 47 - HG LEU 386 far 0 44 0 - 6.6-44.8 QD ARG 103 - HG LEU 386 far 0 63 0 - 7.7-36.8 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 8.0-38.8 QD ARG 103 - HG2 ARG 423 far 0 94 0 - 8.0-49.8 HB2 PHE 50 - HG LEU 386 far 0 62 0 - 8.1-49.1 QD ARG 46 - HG LEU 386 far 0 65 0 - 8.3-26.7 HB2 PHE 50 - HG LEU 86 far 0 62 0 - 8.4-17.6 HD2 ARG 108 - HG2 ARG 103 far 0 83 0 - 8.8-17.5 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 8.9-14.5 QD ARG 46 - HG LEU 86 far 0 65 0 - 9.1-17.8 QD ARG 103 - HG LEU 86 far 0 63 0 - 9.7-18.5 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 19 assignments used, quality = 0.93: HA ILE 100 + HG2 ARG 103 OK 93 97 98 98 1.9-5.1 3549/1.8=64, 3551/2.5=41...(23) QA GLY 121 - HG2 ARG 123 poor 17 67 25 - 4.2-7.5 HA ILE 100 - HG2 ARG 123 far 9 92 10 - 4.8-11.1 HA ILE 100 - HG2 ARG 403 far 5 97 5 - 4.8-64.3 HD2 PRO 75 - HG LEU 86 far 3 65 5 - 3.5-13.6 HB3 SER 111 - HG LEU 86 far 0 63 0 - 5.4-17.1 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 5.4-69.3 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 5.8-41.6 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 5.8-10.2 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 6.9-9.7 HA PHE 92 - HG2 ARG 103 far 0 99 0 - 7.0-15.2 HA GLN 105 - HG LEU 86 far 0 36 0 - 7.2-17.5 HA PRO 112 - HG2 ARG 103 far 0 81 0 - 7.3-13.8 HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.5-14.5 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.4-14.1 HA PRO 112 - HG LEU 386 far 0 46 0 - 9.4-46.7 HA ARG 46 - HG LEU 386 far 0 47 0 - 9.4-44.8 HB3 SER 79 - HG2 ARG 103 far 0 100 0 - 9.5-26.2 HA ARG 46 - HG LEU 86 far 0 47 0 - 10.0-19.1 Violated in 10 structures by 0.42 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 7 assignments used, quality = 0.87: HA ILE 100 + HG3 ARG 103 OK 87 100 88 99 2.0-5.9 3548/1.8=83, 3551/2.5=48...(21) HA ILE 100 - HG3 ARG 123 far 5 98 5 - 5.4-10.4 HA ILE 100 - HG3 ARG 403 far 2 100 3 - 5.6-65.1 HA ILE 100 - HG3 ARG 423 far 0 98 0 - 6.1-70.7 HA PRO 112 - HG3 ARG 103 far 0 63 0 - 7.2-14.1 HA PHE 92 - HG3 ARG 103 far 0 92 0 - 8.2-15.4 HB3 SER 79 - HG3 ARG 103 far 0 97 0 - 9.3-26.6 Violated in 12 structures by 0.53 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 11 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 HD3 PRO 97 - HG3 ARG 123 far 4 88 5 - 3.3-14.5 QD ARG 124 - HG3 ARG 123 far 3 54 5 - 4.2-8.6 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 4.8-71.6 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 5.5-10.6 HD3 PRO 97 - HG3 ARG 403 far 0 92 0 - 6.6-66.1 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 6.7-11.3 QD ARG 103 - HG3 ARG 403 far 0 99 0 - 7.0-46.2 HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 8.5-17.7 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 8.7-51.1 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 9.7-15.6 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 7 assignments used, quality = 0.90: HA ILE 100 + QD ARG 103 OK 78 100 80 97 1.6-5.2 3548/2.5=50, 3549/2.5=44...(21) HA ARG 46 + QD ARG 46 OK 56 61 100 93 2.7-4.0 4.4=45, 52/2.1=42...(7) HA ILE 100 - QD ARG 403 far 0 100 0 - 5.4-46.1 HA PRO 112 - QD ARG 103 far 0 63 0 - 5.4-12.6 HA PHE 92 - QD ARG 103 far 0 92 0 - 7.0-14.7 HA GLN 71 - QD ARG 46 far 0 55 0 - 7.8-12.4 HB3 SER 111 - QD ARG 103 far 0 93 0 - 8.7-16.5 Violated in 6 structures by 0.02 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.8-4.3 445=85, 3544/2.5=62...(15) HA GLU 99 - QD ARG 103 poor 14 76 55 33 3.3-7.5 3.6/3560=16, 2031/5.4=6...(5) HA LEU 118 - QD ARG 103 poor 14 87 45 35 3.3-7.6 3541/3.4=8, ~534=6...(9) HA PRO 98 - QD ARG 403 far 5 95 5 - 4.3-49.5 HA GLU 99 - QD ARG 403 far 4 76 5 - 4.1-49.5 HA PRO 98 - QD ARG 103 far 2 95 3 - 5.0-9.8 HA LEU 86 - QD ARG 403 far 0 90 0 - 5.4-39.8 HA LEU 86 - QD ARG 103 far 0 90 0 - 6.6-17.3 HA ARG 103 - QD ARG 403 far 0 99 0 - 8.0-44.5 HA LEU 86 - QD ARG 346 far 0 85 0 - 9.6-29.8 HA LEU 118 - QD ARG 403 far 0 87 0 - 9.8-43.9 HA GLU 76 - QD ARG 403 far 0 85 0 - 9.9-37.2 Violated in 4 structures by 0.07 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 7 out of 30 assignments used, quality = 0.93: QD1 LEU 122 + HG3 ARG 103 OK 40 65 78 79 1.8-7.2 4007/2.5=27, ~4008=22...(18) QD1 ILE 100 + HG3 ARG 123 OK 37 86 65 66 2.0-9.3 2729/2.5=43, 631/1.8=15...(6) QD2 LEU 122 + HG3 ARG 123 OK 35 59 83 71 1.9-6.7 4039/2.5=33, 3050/1.8=22...(9) QD1 LEU 122 + HG3 ARG 123 OK 32 61 83 63 3.1-6.1 ~4039=18, ~3050=12...(10) QD1 ILE 100 + HG3 ARG 103 OK 29 90 45 72 3.4-7.3 4.1/3549=28, 2728/2.5=20...(14) QD2 LEU 122 + HG3 ARG 103 OK 26 63 58 72 2.1-8.3 4008/2.5=26, ~4007=24...(16) QG2 ILE 100 + HG3 ARG 103 OK 25 100 28 91 2.8-6.0 3.2/3549=36, ~3548=24...(22) QQG VAL 104 - HG3 ARG 103 poor 18 73 25 - 3.2-5.8 QG2 ILE 100 - HG3 ARG 123 far 17 98 18 - 3.2-10.3 QD2 LEU 118 - HG3 ARG 103 poor 14 85 55 29 2.0-8.3 887/3544=8, ~534=5...(7) QG2 ILE 100 - HG3 ARG 403 far 5 100 5 - 4.2-36.0 QD1 ILE 100 - HG3 ARG 403 far 5 90 5 - 3.8-38.9 HB3 LEU 96 - HG3 ARG 123 far 3 69 5 - 4.1-14.5 QG2 ILE 100 - HG3 ARG 423 far 2 98 3 - 3.1-40.6 QD1 ILE 100 - HG3 ARG 423 far 2 86 3 - 2.8-43.6 QD2 LEU 122 - HG3 ARG 423 far 0 59 0 - 5.6-45.8 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.7-11.7 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.3-12.4 QD1 LEU 122 - HG3 ARG 403 far 0 65 0 - 7.0-39.2 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 7.3-70.4 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 7.5-43.9 QQG VAL 104 - HG3 ARG 403 far 0 73 0 - 7.5-18.3 QD2 LEU 86 - HG3 ARG 403 far 0 99 0 - 7.6-28.9 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 7.6-11.1 QD2 LEU 122 - HG3 ARG 403 far 0 63 0 - 8.0-41.2 HB3 LEU 96 - HG3 ARG 403 far 0 73 0 - 8.0-64.9 QG1 VAL 88 - HG3 ARG 103 far 0 97 0 - 8.3-15.1 QG1 VAL 88 - HG3 ARG 403 far 0 97 0 - 9.6-31.3 QG2 VAL 77 - HG3 ARG 403 far 0 97 0 - 9.8-22.7 QD2 LEU 86 - HG3 ARG 103 far 0 99 0 - 9.8-17.9 Violated in 1 structures by 0.01 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 8 out of 34 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 60 96 78 81 1.9-7.1 4007/2.5=34...(18) QD2 LEU 122 + HG2 ARG 123 OK 57 89 83 78 1.9-7.3 4039/2.5=30, 3050=20...(11) QD1 LEU 122 + HG2 ARG 123 OK 42 90 70 66 3.1-6.8 ~4039=15, 2.1/3050=15...(11) QD2 LEU 122 + HG2 ARG 103 OK 36 95 50 76 1.9-8.3 4008/2.5=34, ~4007=20...(17) QD1 ILE 100 + HG2 ARG 123 OK 33 97 50 68 1.9-9.9 2729/2.5=41, 631=18...(7) QG2 ILE 100 + HG2 ARG 103 OK 28 85 38 87 2.8-6.1 3.2/3548=35, ~3549=19...(22) QD1 ILE 100 + HG2 ARG 103 OK 27 100 38 72 3.5-6.3 4.1/3548=27, 2728/2.5=19...(15) QQG VAL 104 - HG2 ARG 103 far 17 98 18 - 3.8-5.9 QG2 ILE 100 - HG2 ARG 123 far 8 78 10 - 3.8-11.4 QD1 ILE 100 - HG2 ARG 403 far 7 100 8 - 3.2-38.4 QG2 ILE 100 - HG2 ARG 403 far 4 85 5 - 2.9-35.3 ?HB3 LEU 73 - HG LEU 86 far 3 64 5 - 3.8-11.9 QD1 ILE 100 - HG2 ARG 423 far 2 97 3 - 1.8-42.5 QG2 ILE 100 - HG2 ARG 423 far 2 78 3 - 2.6-39.5 ?HB3 LEU 73 - HG LEU 386 far 2 64 3 - 4.3-41.1 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 5.3-44.7 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 5.3-14.4 QQG VAL 104 - HG LEU 386 far 0 61 0 - 5.9-11.1 QD1 LEU 122 - HG2 ARG 403 far 0 96 0 - 6.1-38.6 QQG VAL 104 - HG LEU 86 far 0 61 0 - 6.1-9.8 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 6.1-21.3 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.2-12.1 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 6.3-16.1 QG2 VAL 77 - HG LEU 386 far 0 64 0 - 6.5-14.1 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.7-9.9 QQG VAL 104 - HG2 ARG 403 far 0 98 0 - 6.7-17.6 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 6.8-42.8 QD2 LEU 122 - HG2 ARG 403 far 0 95 0 - 7.1-40.5 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 7.6-23.5 QG1 VAL 77 - HG LEU 386 far 0 44 0 - 7.6-15.4 QG1 VAL 88 - HG2 ARG 103 far 0 68 0 - 8.3-14.4 QD2 LEU 86 - HG2 ARG 403 far 0 98 0 - 8.4-27.9 QG1 VAL 88 - HG2 ARG 403 far 0 68 0 - 9.6-30.4 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 26 assignments used, quality = 0.99: QQG VAL 104 + HB3 ARG 103 OK 73 98 83 90 3.0-5.4 3578/3.0=45, 3.3/3567=33...(14) QD1 LEU 122 + HB3 ARG 103 OK 73 96 85 89 1.8-6.4 4007/3.4=35...(21) QG2 ILE 100 + HB3 ARG 103 OK 69 85 90 90 3.0-5.4 3543/1.8=20, 1676/4.7=18...(26) QD1 ILE 100 + HB3 ARG 103 OK 42 100 58 73 3.4-6.8 2730/3944=24...(14) QD2 LEU 122 + HB3 ARG 103 OK 35 95 48 79 2.4-7.7 4008/3.4=34, ~4007=20...(17) QG2 ILE 100 - HB3 ARG 403 far 6 85 8 - 4.1-34.1 QD1 ILE 100 - HB3 ARG 403 far 2 100 3 - 4.4-37.0 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.3-8.0 QD1 LEU 122 - HB3 ARG 403 far 0 96 0 - 5.9-37.3 QD2 LEU 122 - HB3 ARG 403 far 0 95 0 - 6.1-39.2 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.4-11.3 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.8-9.2 QD2 LEU 86 - QB ARG 346 far 0 58 0 - 7.0-06.1 QQG VAL 104 - HB3 ARG 403 far 0 98 0 - 7.3-16.6 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 7.4-13.9 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 7.7-13.0 QG1 VAL 88 - HB3 ARG 103 far 0 68 0 - 7.9-14.0 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 8.4-42.6 QQG VAL 104 - QB ARG 46 far 0 58 0 - 8.5-14.7 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.5-15.1 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 8.6-07.4 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 8.9-39.1 QG1 VAL 77 - QB ARG 46 far 0 41 0 - 9.3-20.7 QD2 LEU 86 - HB3 ARG 403 far 0 98 0 - 9.5-27.3 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 9.9-14.7 Violated in 2 structures by 0.02 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 12 assignments used, quality = 0.86: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-3.0 3.0=100 HB3 LEU 89 + HA LEU 86 OK 56 68 90 91 2.6-6.1 1886=52, 1.8/1888=43...(6) HB3 LEU 86 - HA LEU 386 far 3 69 5 - 3.4-50.7 HB3 LEU 89 - HA LEU 386 far 0 68 0 - 6.2-54.8 HB3 LEU 89 - HA ARG 403 far 0 100 0 - 7.9-58.9 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 8.6-15.2 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 9.0-11.6 HB3 LEU 89 - HA ARG 103 far 0 100 0 - 9.3-14.4 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 9.9-50.1 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 10.0-50.2 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 2 out of 8 assignments used, quality = 0.95: QB ALA 102 + HA ARG 103 OK 93 100 100 93 3.8-4.0 242/2.9=74, 3593/3578=35...(8) HB3 LEU 118 + HA ARG 103 OK 32 85 43 89 1.8-7.4 1239/507=28, 537=23...(16) QB ALA 102 - HA ARG 403 far 0 100 0 - 6.0-37.3 QB ALA 102 - HA LEU 86 far 0 69 0 - 8.3-15.0 QB ALA 42 - HA LEU 86 far 0 68 0 - 9.4-16.3 HB3 LEU 118 - HA LEU 386 far 0 52 0 - 9.5-54.0 Violated in 2 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 4 out of 34 assignments used, quality = 0.91: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 1.9-3.8 827=99, 2.1/825=42...(15) QQG VAL 104 + HA ARG 103 OK 54 90 65 92 4.3-5.1 3578=42, 3582/3.6=28...(17) QD1 LEU 122 + HA ARG 103 OK 23 85 50 54 3.6-8.3 4007/445=22, 3994/2.9=10...(10) QD2 LEU 118 + HA ARG 103 OK 23 65 53 66 2.9-7.4 887=14, 1240/507=13...(14) QD2 LEU 122 - HA ARG 103 far 4 83 5 - 4.2-9.2 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 4.9-24.1 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.0-6.3 QQG VAL 104 - HA LEU 86 far 0 57 0 - 5.0-9.1 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 5.5-7.7 QQG VAL 104 - HA LEU 386 far 0 57 0 - 5.5-13.7 QD1 ILE 100 - HA ARG 403 far 0 99 0 - 5.7-37.6 QG2 ILE 100 - HA ARG 403 far 0 96 0 - 5.9-34.7 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 6.2-7.9 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 6.3-14.9 QG1 VAL 77 - HA LEU 386 far 0 58 0 - 6.5-15.2 QD2 LEU 118 - HA LEU 386 far 0 38 0 - 6.9-27.1 QD2 LEU 118 - HA LEU 86 far 0 38 0 - 7.2-15.6 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 7.4-16.4 QG1 VAL 88 - HA LEU 386 far 0 52 0 - 7.4-26.4 QG2 VAL 77 - HA LEU 386 far 0 69 0 - 7.4-16.9 QD1 LEU 122 - HA ARG 403 far 0 85 0 - 7.8-37.8 QD2 LEU 122 - HA ARG 403 far 0 83 0 - 7.8-39.8 QG2 ILE 100 - HA LEU 86 far 0 62 0 - 8.0-12.9 QD1 ILE 100 - HA LEU 86 far 0 66 0 - 8.3-16.3 QG2 ILE 100 - HA LEU 386 far 0 62 0 - 8.6-30.9 QD1 LEU 122 - HA LEU 386 far 0 52 0 - 8.7-33.7 QD1 ILE 100 - HA LEU 386 far 0 66 0 - 8.9-33.8 QQG VAL 104 - HA ARG 403 far 0 90 0 - 9.0-17.0 QG1 VAL 88 - HA ARG 103 far 0 85 0 - 9.0-15.1 QG1 VAL 77 - HA ARG 403 far 0 92 0 - 9.3-22.6 QD1 LEU 122 - HA LEU 86 far 0 52 0 - 9.7-16.6 QD2 LEU 86 - HA ARG 403 far 0 100 0 - 9.8-27.3 Violated in 8 structures by 0.10 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.99: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.2-4.3 2.9/445=67, 3562/2.5=58...(21) H ILE 100 + QD ARG 103 OK 61 100 63 97 4.1-6.8 3.0/3551=44, ~3548=36...(18) QE PHE 47 - QD ARG 46 far 5 97 5 - 4.7-9.4 H ILE 100 - QD ARG 403 far 0 100 0 - 6.1-48.2 H TRP 72 - QD ARG 46 far 0 75 0 - 7.1-11.8 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 7.2-16.2 H ARG 103 - QD ARG 403 far 0 97 0 - 7.5-45.4 HZ2 TRP 72 - QD ARG 346 far 0 97 0 - 7.9-25.5 H GLU 67 - QD ARG 46 far 0 75 0 - 8.1-12.3 QE PHE 47 - QD ARG 403 far 0 100 0 - 9.6-22.6 Violated in 5 structures by 0.05 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 9 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 2.4-4.7 729=79, 3569/3.4=65...(16) H GLY 121 - QD ARG 103 far 12 97 13 - 5.1-9.4 H ARG 124 - QD ARG 103 far 0 71 0 - 6.0-9.9 H GLU 41 - QD ARG 46 far 0 88 0 - 6.2-9.1 H ARG 70 - QD ARG 46 far 0 87 0 - 6.6-12.4 H VAL 104 - QD ARG 403 far 0 97 0 - 7.6-43.3 H LEU 73 - QD ARG 46 far 0 87 0 - 8.3-14.1 H LEU 73 - QD ARG 346 far 0 87 0 - 9.2-23.4 H GLU 41 - QD ARG 403 far 0 93 0 - 9.6-32.0 Violated in 9 structures by 0.07 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 99 1.8-4.5 2.9/3544=60, 5.2=41...(17) H ILE 100 - HG3 ARG 103 poor 20 93 23 93 4.0-8.7 3.0/3549=52, ~3548=37...(14) H ILE 100 - HG3 ARG 123 far 7 89 8 - 4.7-10.9 H ILE 100 - HG3 ARG 423 far 2 89 3 - 4.4-72.9 H ILE 100 - HG3 ARG 403 far 0 93 0 - 7.1-67.4 H ARG 103 - HG3 ARG 123 far 0 81 0 - 8.1-13.3 H ARG 103 - HG3 ARG 423 far 0 81 0 - 9.4-69.9 H ARG 103 - HG3 ARG 403 far 0 85 0 - 9.6-64.3 Violated in 13 structures by 0.27 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.8-3.7 4048/2.5=79, 3565/1.8=76...(12) H LEU 118 - HG3 ARG 103 far 11 87 13 - 5.1-11.1 H ARG 123 - HG3 ARG 103 far 10 97 10 - 5.3-10.4 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.2-11.2 H ARG 123 - HG3 ARG 423 far 0 93 0 - 9.7-73.5 H GLU 114 - HG3 ARG 103 far 0 93 0 - 9.9-16.9 Violated in 1 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 3 out of 14 assignments used, quality = 0.95: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.3-4.7 3.9/448=65, 3562/1.8=64...(16) HZ2 TRP 72 + HG LEU 86 OK 53 60 90 100 1.9-7.9 194/2.1=65, 193/2.1=63...(18) HH2 TRP 72 + HG LEU 86 OK 27 44 63 97 2.2-7.9 ~194=39, ~193=38...(16) H ILE 100 - HG2 ARG 103 far 14 93 15 - 4.3-8.0 QE PHE 47 - HG LEU 86 far 8 63 13 - 2.2-9.2 QE PHE 47 - HG LEU 386 far 6 63 10 - 4.1-30.6 H ILE 100 - HG2 ARG 423 far 4 87 5 - 4.6-71.5 H ILE 100 - HG2 ARG 123 far 4 87 5 - 5.3-12.3 HH2 TRP 72 - HG LEU 386 far 3 44 8 - 3.1-45.4 HZ2 TRP 72 - HG LEU 386 far 3 60 5 - 3.3-45.1 H ILE 100 - HG2 ARG 403 far 0 93 0 - 6.0-66.5 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.4-13.5 H ARG 103 - HG2 ARG 403 far 0 85 0 - 8.6-63.4 H ARG 103 - HG2 ARG 423 far 0 78 0 - 9.2-68.5 Violated in 5 structures by 0.07 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.8-3.7 4048/2.5=75, 4043/1.8=73...(13) H LEU 118 - HG2 ARG 103 poor 5 87 25 21 4.9-11.0 3.0/3545=5, ~3541=4...(7) H ARG 123 - HG2 ARG 103 far 0 97 0 - 5.6-10.4 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.6-11.5 H GLU 114 - HG LEU 86 far 0 56 0 - 7.9-17.9 H ARG 123 - HG2 ARG 423 far 0 91 0 - 9.7-72.7 Violated in 3 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 2 out of 9 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 3.9=83, 3568/1.8=59...(20) H ILE 100 + HB3 ARG 103 OK 36 100 43 85 4.0-7.5 ~3548=22, ~3455=21...(16) QE PHE 47 - QB ARG 46 far 0 56 0 - 5.2-7.8 H TRP 72 - QB ARG 46 far 0 55 0 - 6.3-11.0 H ILE 100 - HB3 ARG 403 far 0 100 0 - 6.8-65.1 H GLU 67 - QB ARG 46 far 0 29 0 - 7.5-11.2 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 7.6-14.9 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 8.0-26.1 H ARG 103 - HB3 ARG 403 far 0 100 0 - 8.8-62.0 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 10 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.4-4.1 3569/1.8=75, 4.7=62...(18) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.3-4.0 4.0=97, 1339/2.5=46...(8) H GLY 121 - HB3 ARG 103 far 5 97 5 - 5.0-9.3 H GLU 41 - QB ARG 46 far 1 53 3 - 5.2-10.1 H GLY 121 - HB2 ARG 124 far 1 41 3 - 5.2-9.6 H LEU 73 - QB ARG 46 far 0 52 0 - 7.6-12.7 H ARG 70 - QB ARG 46 far 0 52 0 - 7.9-11.0 H ARG 124 - HB3 ARG 103 far 0 71 0 - 8.2-11.5 H LEU 73 - QB ARG 346 far 0 52 0 - 9.5-22.8 H GLU 41 - HB3 ARG 403 far 0 93 0 - 9.7-47.2 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 2.1-3.4 3.9=77, 2.9/443=66...(19) H ILE 100 + HB2 ARG 103 OK 29 100 35 83 4.0-6.7 ~3548=20, ~3549=19...(15) H ILE 100 - HB2 ARG 403 far 0 100 0 - 8.2-65.2 H ARG 103 - HB2 ARG 403 far 0 100 0 - 9.7-62.0 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 5 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.0-3.4 3.6/443=66, 4.7=63...(16) H GLY 121 - HB2 ARG 103 far 0 97 0 - 5.8-8.9 H ARG 124 - HB2 ARG 103 far 0 71 0 - 7.8-11.6 H VAL 104 - HB2 ARG 403 far 0 97 0 - 9.6-59.6 H GLU 41 - HB2 ARG 403 far 0 93 0 - 9.9-47.4 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 1 out of 10 assignments used, quality = 0.93: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.6-5.0 3578/2.6=88, 2.9/3572=62...(16) HA LEU 118 - HA VAL 104 poor 15 73 20 - 4.9-7.3 HA GLU 76 - HA VAL 404 far 0 71 0 - 6.5-47.6 HA PRO 98 - HA VAL 404 far 0 99 0 - 7.3-63.3 HA LEU 86 - HA VAL 404 far 0 78 0 - 7.4-52.7 HA LEU 86 - HA VAL 104 far 0 78 0 - 8.2-14.6 HA GLU 99 - HA VAL 104 far 0 89 0 - 8.9-11.4 HA GLU 99 - HA VAL 404 far 0 89 0 - 9.0-63.2 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.4-12.0 HA PHE 50 - HA VAL 104 far 0 65 0 - 10.0-19.6 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 = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-4.5 488=100, 1.7/489=97...(13) QD PHE 92 + HA VAL 104 OK 38 87 50 87 5.3-9.0 ~3580=55, 148/3590=53...(6) HZ PHE 92 - HA VAL 104 far 10 99 10 - 5.9-11.9 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 7.4-19.1 QD PHE 92 - HA VAL 404 far 0 87 0 - 8.7-38.0 HZ PHE 92 - HA VAL 404 far 0 99 0 - 8.8-55.7 HE22 GLN 59 - HA VAL 404 far 0 93 0 - 8.9-55.5 H PHE 50 - HA VAL 104 far 0 100 0 - 9.4-19.6 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 3 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.0-5.6 486/3.0=97, 495/3.6=76...(11) H ILE 100 - HA VAL 104 far 0 100 0 - 7.2-10.0 QE PHE 47 - HA VAL 104 far 0 100 0 - 9.4-14.5 Violated in 18 structures by 0.13 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 0.99: HE21 GLN 107 + HA VAL 104 OK 97 100 98 100 2.0-5.7 489=100, 1.7/488=81...(14) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.0-4.6 528=68, 4.5/3588=46...(11) H SER 111 - HA VAL 104 far 3 60 5 - 5.8-10.2 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.6-2.9 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 7.3-10.1 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 1 out of 8 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.2-3.6 728=97, 3582/1.9=60...(10) H GLU 41 - HB3 PRO 398 far 3 64 5 - 5.0-56.6 H VAL 104 - HB3 PRO 398 far 0 68 0 - 6.2-68.2 H GLY 121 - HB VAL 104 far 0 97 0 - 6.4-11.2 H VAL 104 - HB3 PRO 98 far 0 68 0 - 8.2-11.6 H ARG 124 - HB3 PRO 398 far 0 45 0 - 8.3-74.0 H ARG 124 - HB VAL 104 far 0 71 0 - 9.8-14.9 H ARG 124 - HB3 PRO 98 far 0 45 0 - 9.9-17.4 Violated in 2 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.3-4.3 1219/1.9=88, 637/728=75...(10) H GLY 39 - HB3 PRO 398 far 0 74 0 - 6.1-51.7 H GLN 105 - HB3 PRO 398 far 0 74 0 - 7.1-67.2 H GLN 105 - HB3 PRO 98 far 0 74 0 - 7.5-11.8 Violated in 6 structures by 0.04 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 1 out of 12 assignments used, quality = 0.93: HA ARG 103 + QQG VAL 104 OK 93 93 100 99 4.3-5.1 4.4=69, 3.6/3582=48...(19) HA LEU 118 - QQG VAL 104 poor 15 73 20 - 3.8-7.4 HA GLU 76 - QQG VAL 404 far 4 71 5 - 3.2-08.1 HA LEU 86 - QQG VAL 104 far 2 78 3 - 5.0-9.1 HA PHE 50 - QQG VAL 104 far 0 65 0 - 5.4-12.8 HA LEU 86 - QQG VAL 404 far 0 78 0 - 5.5-13.7 HA PRO 98 - QQG VAL 404 far 0 99 0 - 5.7-21.4 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.9-7.9 HA GLU 99 - QQG VAL 404 far 0 89 0 - 6.5-21.3 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.5-8.5 HA GLU 76 - QQG VAL 104 far 0 71 0 - 8.3-19.4 HA ARG 103 - QQG VAL 404 far 0 93 0 - 9.0-17.0 Violated in 20 structures by 0.72 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 7 assignments used, quality = 0.99: QD PHE 92 + QQG VAL 104 OK 96 98 100 98 2.0-5.8 148/3591=76, 2.2/3580=69...(10) HE22 GLN 107 + QQG VAL 104 OK 63 65 98 99 1.7-5.2 ~489=55, 488/2.6=50...(15) H LEU 96 + QQG VAL 104 OK 48 99 50 98 4.6-7.7 1188/3591=79...(8) HE22 GLN 59 - QQG VAL 104 far 9 95 10 - 4.3-13.6 H LEU 96 - QQG VAL 404 far 5 99 5 - 5.1-19.0 QD PHE 92 - QQG VAL 404 far 2 98 3 - 6.0-02.6 HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 8.8-15.0 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 6 assignments used, quality = 0.98: QE PHE 92 + QQG VAL 104 OK 98 100 100 98 1.6-6.1 165/3591=84, 167/3592=65...(9) QE PHE 92 - QQG VAL 404 far 5 100 5 - 5.3-03.0 HD2 HIS 51 - QQG VAL 104 far 5 90 5 - 3.7-13.1 QD PHE 50 - QQG VAL 104 far 3 60 5 - 6.1-10.0 HD2 HIS 51 - QQG VAL 404 far 0 90 0 - 9.0-17.8 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.3-01.5 Violated in 3 structures by 0.14 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.7-2.9 3.7=100 H GLU 60 - QQG VAL 104 far 0 100 0 - 7.8-13.1 H CYS 69 - QQG VAL 104 far 0 98 0 - 7.9-12.4 H GLN 105 - QQG VAL 404 far 0 100 0 - 8.1-15.3 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 2 out of 11 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.7-2.7 3.3=99, 728/1.9=78...(16) H ALA 115 + QQG VAL 104 OK 24 81 70 42 3.8-8.5 564/1272=17, 3.1/1681=10...(8) H GLY 121 - QQG VAL 104 far 0 100 0 - 5.0-9.0 H ARG 70 - QQG VAL 104 far 0 99 0 - 6.9-13.5 H GLU 41 - QQG VAL 404 far 0 100 0 - 7.1-07.3 H VAL 104 - QQG VAL 404 far 0 100 0 - 7.5-16.1 H LEU 73 - QQG VAL 104 far 0 73 0 - 8.0-15.2 H LEU 73 - QQG VAL 404 far 0 73 0 - 8.1-06.4 H GLY 128 - QQG VAL 104 far 0 63 0 - 8.1-16.7 H ALA 115 - QQG VAL 404 far 0 81 0 - 8.8-11.3 H ARG 70 - QQG VAL 404 far 0 99 0 - 9.4-08.1 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 11 assignments used, quality = 0.99: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.1-4.5 486/3.3=85, 2.9/3578=78...(22) H ILE 100 + QQG VAL 104 OK 72 100 78 93 4.5-7.2 ~737=35, 234/3591=31...(15) QE PHE 47 - QQG VAL 104 far 5 100 5 - 5.3-9.3 H GLU 67 - QQG VAL 104 far 0 81 0 - 6.9-12.9 HZ2 TRP 72 - QQG VAL 104 far 0 100 0 - 7.0-13.1 HZ2 TRP 72 - QQG VAL 404 far 0 100 0 - 7.1-09.9 H ARG 103 - QQG VAL 404 far 0 97 0 - 7.8-17.9 H ILE 100 - QQG VAL 404 far 0 100 0 - 7.8-20.2 QE PHE 47 - QQG VAL 404 far 0 100 0 - 8.6-99.3 H TRP 72 - QQG VAL 104 far 0 81 0 - 8.7-15.7 H TRP 72 - QQG VAL 404 far 0 81 0 - 9.2-05.9 Violated in 1 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 3 out of 5 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 1.7-6.0 489/2.6=80, ~488=62...(16) H GLN 107 + QQG VAL 104 OK 95 96 100 99 2.8-4.9 528/2.6=83, 509/1219=60...(10) H SER 111 + QQG VAL 104 OK 36 83 78 55 3.6-8.5 554/3617=25, 563/1278=16...(7) H SER 111 - QQG VAL 404 far 0 83 0 - 8.5-08.3 H GLN 107 - QQG VAL 404 far 0 96 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 poor 20 89 23 - 4.5-8.6 H PHE 47 - QQG VAL 104 far 0 96 0 - 8.6-14.6 HE21 GLN 64 - QQG VAL 104 far 0 97 0 - 9.6-13.7 Violated in 19 structures by 2.07 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 118 + HA VAL 104 OK 97 100 98 99 3.1-6.0 3.2/3941=80, 3.2/3938=67...(13) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.5-7.0 QB ALA 102 - HA VAL 404 far 0 83 0 - 7.7-34.0 HG3 ARG 78 - HA VAL 104 far 0 95 0 - 9.9-25.5 Violated in 13 structures by 0.36 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: HB VAL 88 - HA VAL 104 far 0 98 0 - 7.0-14.1 QG GLU 99 - HA VAL 104 far 0 99 0 - 7.8-11.6 QG GLU 99 - HA VAL 404 far 0 99 0 - 9.3-45.7 QG GLU 125 - HA VAL 104 far 0 63 0 - 9.4-15.7 HB2 PRO 126 - HA VAL 104 far 0 83 0 - 9.5-22.2 HG2 GLU 41 - HA VAL 404 far 0 90 0 - 9.5-43.9 HB VAL 88 - HA VAL 404 far 0 98 0 - 9.8-53.8 HB2 LEU 87 - HA VAL 104 far 0 100 0 - 10.0-15.9 Violated in 20 structures by 3.36 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.95: QG GLN 107 + HA VAL 104 OK 95 100 95 100 2.0-5.8 2.7/489=73, 2.7/488=72...(10) QG GLN 82 - HA VAL 404 far 5 99 5 - 4.3-34.6 HG2 GLU 113 - HA VAL 104 far 0 63 0 - 8.8-14.4 HG3 GLN 59 - HA VAL 104 far 0 96 0 - 9.0-21.3 HG2 GLU 81 - HA VAL 104 far 0 83 0 - 9.8-22.3 QG GLN 82 - HA VAL 104 far 0 99 0 - 9.9-16.3 Violated in 10 structures by 0.33 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.92: QD1 LEU 96 + HB VAL 104 OK 92 100 93 100 2.4-13.7 3591/1.9=93, 725/728=50...(11) QD1 LEU 96 - HB VAL 404 far 0 100 0 - 6.0-31.5 QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.1-9.0 QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 7.7-41.2 Violated in 13 structures by 0.69 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 96 + HA VAL 104 OK 92 100 93 100 4.6-14.3 3591/2.6=100...(10) QD1 LEU 96 - HA VAL 404 far 0 100 0 - 7.2-31.0 Violated in 16 structures by 0.94 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 96 + QQG VAL 104 OK 91 100 95 95 1.6-9.3 3589/1.9=42, 2.1/3592=37...(19) QD1 LEU 96 - QQG VAL 404 far 5 100 5 - 3.5-97.4 Violated in 5 structures by 0.48 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QQG VAL 104 OK 92 100 93 100 3.2-8.7 2.1/3591=94, ~3589=52...(18) QD2 LEU 96 - QQG VAL 404 far 7 100 8 - 4.4-99.3 Violated in 5 structures by 0.46 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 2 out of 11 assignments used, quality = 0.66: QB ALA 102 + QQG VAL 104 OK 56 100 63 90 4.2-5.7 2.1/1586=44...(12) HB3 LEU 118 + QQG VAL 104 OK 24 92 33 79 2.6-6.6 3586/2.6=27, ~3941=19...(14) QB ALA 102 - QQG VAL 404 far 5 100 5 - 4.5-99.6 HG3 ARG 78 - QQG VAL 104 far 0 63 0 - 6.7-18.8 HG3 ARG 78 - QQG VAL 404 far 0 63 0 - 7.2-05.7 QB ALA 42 - QQG VAL 404 far 0 99 0 - 7.9-89.9 QB ALA 55 - QQG VAL 404 far 0 87 0 - 8.5-99.5 QB ALA 55 - QQG VAL 104 far 0 87 0 - 8.9-12.8 HB3 LEU 118 - QQG VAL 404 far 0 92 0 - 9.5-15.3 Violated in 18 structures by 0.96 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 2 out of 24 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 34 60 83 69 2.5-5.0 3.0/3578=27, 4.7/3582=15...(11) HB3 GLN 101 - QQG VAL 104 far 16 90 18 - 4.0-5.6 QG PRO 75 - QQG VAL 104 far 10 83 13 - 3.8-14.5 HB2 PRO 109 - QQG VAL 104 poor 10 73 30 44 3.3-6.9 3.0/3597=13, 2.3/3595=12...(9) QB GLU 76 - QQG VAL 404 far 4 73 5 - 1.9-95.8 QG PRO 75 - QQG VAL 404 far 0 83 0 - 4.4-97.9 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 5.3-18.9 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 5.3-16.6 QB ARG 70 - QQG VAL 104 far 0 96 0 - 5.9-13.3 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 6.1-9.5 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 6.1-23.1 QB ARG 70 - QQG VAL 404 far 0 96 0 - 6.6-95.3 HB2 ARG 103 - QQG VAL 404 far 0 60 0 - 6.9-16.7 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.9-11.3 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 7.0-13.3 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.1-9.5 QB GLU 76 - QQG VAL 104 far 0 73 0 - 7.1-18.0 HB VAL 104 - QQG VAL 404 far 0 100 0 - 7.4-14.5 HB3 GLU 81 - QQG VAL 404 far 0 65 0 - 7.7-15.1 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 9.8-16.6 QB ARG 123 - QQG VAL 404 far 0 99 0 - 9.8-08.8 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 9.9-10.6 HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 10.0-11.8 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 = 0.99: QB GLN 105 + QQG VAL 104 OK 96 99 100 97 2.7-4.0 2.5/3601=51...(10) HG2 PRO 109 + QQG VAL 104 OK 54 100 85 64 1.8-5.9 3699/3.3=31, 2.3/3597=21...(10) HB2 LEU 118 + QQG VAL 104 OK 37 85 58 76 1.8-5.7 ~3586=22, 1.8/3593=20...(15) HB2 PRO 112 - QQG VAL 104 poor 16 100 48 34 2.5-9.6 4.3/1272=20, 159/3580=9...(5) QB GLU 85 - QQG VAL 104 far 6 81 8 - 4.2-8.6 QB GLU 85 - QQG VAL 404 far 4 81 5 - 2.3-01.6 HB3 PRO 58 - QQG VAL 104 far 3 65 5 - 4.3-10.8 QB PRO 75 - QQG VAL 104 far 0 95 0 - 4.9-15.7 QB GLU 114 - QQG VAL 104 far 0 96 0 - 5.0-8.9 QB PRO 75 - QQG VAL 404 far 0 95 0 - 5.2-98.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.2-8.2 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 5.7-20.2 QB GLN 105 - QQG VAL 404 far 0 99 0 - 6.1-02.5 QB GLN 59 - QQG VAL 104 far 0 99 0 - 6.4-12.6 QB GLU 67 - QQG VAL 104 far 0 83 0 - 7.5-13.2 HG3 PRO 40 - QQG VAL 404 far 0 98 0 - 7.6-06.8 HG3 PRO 98 - QQG VAL 404 far 0 100 0 - 7.6-24.3 QB GLU 114 - QQG VAL 404 far 0 96 0 - 7.7-98.4 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 7.9-11.8 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 8.2-16.9 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.3-10.3 HB2 LEU 118 - QQG VAL 404 far 0 85 0 - 8.4-15.9 HG2 PRO 109 - QQG VAL 404 far 0 100 0 - 9.2-11.7 QB GLU 67 - QQG VAL 404 far 0 83 0 - 9.3-95.7 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 9.8-14.6 Violated in 2 structures by 0.05 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 13 assignments used, quality = 0.96: HG2 GLN 101 + QQG VAL 104 OK 96 100 100 96 3.3-4.9 3503/3591=51, 3504=44...(14) HB2 PRO 58 - QQG VAL 104 poor 18 73 25 - 4.0-10.9 HG2 GLU 85 - QQG VAL 104 poor 18 81 23 - 3.8-10.6 HG2 GLU 114 - QQG VAL 104 far 14 81 18 - 4.7-10.1 HG2 GLN 101 - QQG VAL 404 far 5 100 5 - 5.2-18.0 HG2 GLU 76 - QQG VAL 404 far 4 87 5 - 3.6-07.6 HG2 GLU 85 - QQG VAL 404 far 4 81 5 - 3.8-15.1 HB2 PRO 98 - QQG VAL 404 far 0 57 0 - 5.9-23.1 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.7-9.5 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 8.5-15.7 HG2 GLU 76 - QQG VAL 104 far 0 87 0 - 8.7-21.3 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 9.3-08.8 HG2 GLU 67 - QQG VAL 104 far 0 100 0 - 9.3-13.8 Violated in 9 structures by 0.21 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.95: HA GLN 101 + QQG VAL 104 OK 86 87 100 99 1.9-3.6 738/3.3=46, 3501=44...(20) HD3 PRO 109 + QQG VAL 104 OK 60 83 88 83 2.0-5.3 3.8/3617=49, ~3699=22...(13) HA GLN 101 - QQG VAL 404 far 0 87 0 - 6.6-17.0 Violated in 2 structures by 0.02 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 2 out of 6 assignments used, quality = 0.83: HA GLN 101 + HB VAL 104 OK 79 87 93 98 2.9-6.1 738/728=66, 3597/1.9=52...(10) HD3 PRO 109 + HB VAL 104 OK 23 83 43 64 3.9-8.8 3597/1.9=36, ~3595=15...(11) HA GLN 101 - HB3 PRO 398 far 0 58 0 - 5.9-69.6 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.1-8.6 HD3 PRO 109 - HB3 PRO 398 far 0 55 0 - 8.0-60.9 HA GLN 101 - HB VAL 404 far 0 87 0 - 9.9-58.0 Violated in 10 structures by 0.20 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 3 out of 37 assignments used, quality = 0.77: HB3 LEU 96 + HG2 GLN 101 OK 49 62 80 98 2.0-6.2 1.8/4096=28, ~4090=25...(25) QD1 LEU 93 + QG GLN 105 OK 40 68 68 87 1.9-7.6 1224/2.9=37, 1230/2.9=32...(9) QG2 ILE 100 + HG2 GLN 101 OK 25 64 45 88 3.3-7.0 1612/1.8=41, 1677/5.2=20...(15) QD1 LEU 93 - HG2 GLN 101 poor 18 39 80 58 1.8-6.2 2.1/3269=25, 3273=15...(9) QG1 VAL 77 - QG GLN 405 far 5 99 5 - 4.2-07.5 QD2 LEU 118 - QG GLN 105 far 5 99 5 - 4.7-8.8 HB3 LEU 96 - HG2 GLN 401 far 5 62 8 - 3.2-64.6 QG1 VAL 88 - HG2 GLN 101 far 2 68 3 - 4.8-11.4 QG2 ILE 100 - HG2 GLN 401 far 2 64 3 - 4.7-35.6 QD1 ILE 100 - HG2 GLN 101 far 1 34 3 - 3.8-7.8 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 4.9-8.4 QD1 LEU 93 - HG2 GLN 401 far 0 39 0 - 4.9-34.9 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 5.3-11.8 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 5.3-14.8 QD1 LEU 93 - QG GLN 405 far 0 68 0 - 5.6-17.8 QG2 VAL 77 - QG GLN 405 far 0 76 0 - 5.8-07.1 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 5.8-8.2 QD2 LEU 86 - QG GLN 105 far 0 85 0 - 5.9-14.8 QD1 ILE 100 - HG2 GLN 401 far 0 34 0 - 6.4-38.4 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 6.5-18.7 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.7-11.4 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 7.0-10.6 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 7.3-9.6 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 7.4-21.2 QD2 LEU 86 - HG2 GLN 401 far 0 51 0 - 7.6-29.3 HB3 LEU 96 - QG GLN 405 far 0 97 0 - 7.8-44.1 QG1 VAL 77 - QG GLN 105 far 0 99 0 - 7.9-26.0 QD2 LEU 86 - QG GLN 405 far 0 85 0 - 8.0-12.6 QG2 VAL 77 - QG GLN 105 far 0 76 0 - 8.7-24.4 QG1 VAL 88 - QG GLN 405 far 0 100 0 - 8.7-14.5 QD2 LEU 118 - QG GLN 405 far 0 99 0 - 8.8-15.5 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 8.9-31.1 QD2 LEU 86 - HG2 GLN 101 far 0 51 0 - 9.0-13.8 QG1 VAL 88 - HG2 GLN 401 far 0 68 0 - 9.7-31.1 QD2 LEU 118 - HG2 GLN 401 far 0 66 0 - 9.7-32.0 Violated in 12 structures by 0.29 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 20 assignments used, quality = 0.56: QQG VAL 104 + QB GLN 105 OK 56 60 100 94 2.7-4.0 3.7/1216=49, 3.3/3604=37...(10) QD2 LEU 118 - QB GLN 105 far 9 93 10 - 3.1-8.1 QD2 LEU 86 - QB GLN 105 far 5 97 5 - 4.7-13.8 QG1 VAL 77 - QB GLN 405 far 2 100 3 - 4.8-05.9 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 5.3-7.9 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 5.5-14.7 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 5.7-11.9 QQG VAL 104 - QB GLN 405 far 0 60 0 - 6.1-02.5 QG2 VAL 77 - QB GLN 405 far 0 92 0 - 6.2-05.5 HB3 LEU 96 - QB GLN 405 far 0 85 0 - 6.2-43.3 QD2 LEU 86 - QB GLN 405 far 0 97 0 - 6.9-11.5 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 7.3-9.1 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 7.6-18.0 QG1 VAL 77 - QB GLN 105 far 0 100 0 - 8.0-25.2 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 8.5-20.6 QG2 VAL 77 - QB GLN 105 far 0 92 0 - 8.6-23.5 QG1 VAL 88 - QB GLN 405 far 0 99 0 - 9.0-13.8 QD2 LEU 118 - QB GLN 405 far 0 93 0 - 9.8-14.8 Violated in 8 structures by 0.12 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 2.6-3.5 1219/2.9=60, 4.9=37...(11) QD2 LEU 86 - HA GLN 105 far 2 85 3 - 4.7-15.1 QG2 VAL 77 - HA GLN 405 far 0 92 0 - 5.2-18.2 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 6.0-9.6 QD1 LEU 122 - HA GLN 105 far 0 100 0 - 6.7-12.1 QG2 VAL 77 - HA GLN 105 far 0 92 0 - 7.8-26.1 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 8.4-11.1 QQG VAL 104 - HA GLN 405 far 0 100 0 - 8.5-13.6 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 8.9-13.6 QD2 LEU 86 - HA GLN 405 far 0 85 0 - 9.0-23.6 QG2 ILE 100 - HA GLN 405 far 0 60 0 - 9.9-30.9 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.6-2.9 2.9=100 H GLN 105 - HA GLN 405 far 0 100 0 - 9.9-54.3 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 2 assignments used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.1-2.4 1216=99, 1215/2.1=62...(9) H GLN 105 - QB GLN 405 far 0 99 0 - 6.8-39.1 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 4.1-4.9 494/1216=79, 3.3/3600=71...(5) H LEU 73 - QB GLN 405 far 0 98 0 - 6.3-28.5 H GLU 41 - QB GLN 405 far 0 83 0 - 6.7-29.7 H GLY 121 - QB GLN 105 far 0 89 0 - 7.3-13.3 H VAL 104 - QB GLN 405 far 0 89 0 - 8.7-40.1 H ARG 124 - QB GLN 105 far 0 85 0 - 8.8-16.4 Violated in 19 structures by 0.39 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.2-3.6 1215=97, 1216/2.1=85...(11) H GLN 105 - HG2 GLN 101 far 3 65 5 - 3.5-7.8 H GLN 105 - QG GLN 405 far 0 99 0 - 5.6-40.1 H GLN 105 - HG2 GLN 401 far 0 65 0 - 7.1-60.3 Violated in 2 structures by 0.02 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 16 assignments used, quality = 0.75: QG GLN 105 + QA GLY 106 OK 75 87 100 86 2.6-5.4 460/4.6=50, 2.1/461=26...(7) HG2 GLU 85 - QA GLY 106 poor 20 99 20 - 2.1-17.1 HG2 GLU 76 - QA GLY 406 far 5 100 5 - 4.5-32.4 HG2 GLU 85 - QA GLY 406 far 5 99 5 - 4.2-38.4 HG2 GLN 101 - QA GLY 406 far 5 99 5 - 4.6-42.1 HG2 GLU 114 - QA GLY 106 far 5 99 5 - 5.2-12.0 HB2 PRO 98 - QA GLY 406 far 4 89 5 - 4.2-48.2 HG2 GLN 101 - QA GLY 106 far 2 99 3 - 6.1-11.2 QG GLN 105 - QA GLY 121 far 0 55 0 - 6.9-13.3 QG GLN 105 - QA GLY 406 far 0 87 0 - 7.1-24.1 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.7-21.4 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 7.7-46.5 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 8.0-12.9 HB2 PRO 98 - QA GLY 106 far 0 89 0 - 8.7-13.9 HG2 GLU 76 - QA GLY 106 far 0 100 0 - 9.0-29.8 HB2 PRO 58 - QA GLY 406 far 0 97 0 - 9.4-39.6 Violated in 4 structures by 0.05 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 4 out of 18 assignments used, quality = 0.85: HG LEU 122 + QA GLY 121 OK 69 69 100 100 4.0-5.1 4003=99, 1324/2.9=91...(17) HG LEU 118 + QA GLY 121 OK 24 69 50 69 5.9-6.9 1318/2.5=32, ~3909=22...(6) HG LEU 118 + QA GLY 106 OK 22 99 33 67 4.0-9.4 ~1235=26, 2.1/3937=25...(5) HB3 ARG 103 + QA GLY 106 OK 20 73 75 36 5.3-7.2 ~530=32, 3556/3609=4 HB VAL 104 - QA GLY 106 far 12 71 18 - 6.1-7.2 HB3 GLU 81 - QA GLY 106 far 10 100 10 - 4.0-23.7 HB3 GLN 101 - QA GLY 406 far 5 97 5 - 4.0-43.2 HB2 ARG 74 - QA GLY 406 far 4 85 5 - 5.5-29.4 HB2 LEU 93 - QA GLY 406 far 2 97 3 - 6.4-40.6 HB3 GLU 125 - QA GLY 121 lone 1 69 80 2 1.9-8.8 1337/3613=1 HB3 ARG 103 - QA GLY 121 far 1 44 3 - 5.8-9.1 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 6.6-11.8 HB VAL 104 - QA GLY 121 far 0 43 0 - 7.0-11.4 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.9-10.4 HG LEU 122 - QA GLY 106 far 0 99 0 - 8.6-14.7 HB2 LEU 93 - QA GLY 121 far 0 65 0 - 9.6-16.7 HB2 ARG 74 - QA GLY 106 far 0 85 0 - 9.9-25.3 HB3 GLU 113 - QA GLY 421 far 0 48 0 - 10.0-42.2 Violated in 0 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 15 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.7 1327/2.9=93, 3.0/4003=83...(16) QG ARG 74 - QA GLY 406 far 10 100 10 - 4.8-15.9 QB ALA 95 - QA GLY 406 far 6 81 8 - 6.6-18.5 HG12 ILE 100 - QA GLY 421 far 2 61 3 - 6.6-47.4 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 6.9-13.7 QB ALA 43 - QA GLY 406 far 0 87 0 - 7.2-07.2 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.9-12.8 QG ARG 48 - QA GLY 106 far 0 65 0 - 8.1-20.3 QB ALA 95 - QA GLY 421 far 0 50 0 - 8.3-20.9 QG ARG 48 - QA GLY 406 far 0 65 0 - 8.3-23.1 QG ARG 74 - QA GLY 106 far 0 100 0 - 8.6-24.0 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.4-12.3 QG ARG 66 - QA GLY 406 far 0 100 0 - 9.8-18.1 HG12 ILE 100 - QA GLY 406 far 0 93 0 - 9.9-42.9 Violated in 20 structures by 0.25 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 4 out of 27 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 96 97 100 99 4.3-5.1 3601/4.6=65, ~528=53...(11) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.7-5.5 2.1/4003=91, 3995/2.9=90...(16) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 4.6-5.7 2.1/4003=91, 3991/2.9=83...(16) QD1 ILE 100 + QA GLY 121 OK 36 70 73 71 4.9-10.5 3484/4.4=32, 1322/2.5=21...(8) QG2 ILE 100 - QA GLY 121 poor 15 55 28 - 5.4-10.6 QD1 LEU 122 - QA GLY 106 far 14 95 15 - 6.2-11.5 QQG VAL 104 - QA GLY 121 far 10 65 15 - 5.6-8.7 QD2 LEU 86 - QA GLY 106 far 7 99 8 - 6.0-13.4 QG2 VAL 77 - QA GLY 406 far 5 100 5 - 5.2-08.0 QD2 LEU 122 - QA GLY 106 far 5 93 5 - 6.4-12.6 QG1 VAL 77 - QA GLY 406 far 4 81 5 - 5.1-08.9 QD1 ILE 100 - QA GLY 421 far 4 70 5 - 6.0-23.9 QG2 VAL 77 - QA GLY 106 far 2 100 3 - 6.3-22.9 QG1 VAL 77 - QA GLY 106 far 2 81 3 - 6.0-24.9 QG2 ILE 100 - QA GLY 421 far 1 55 3 - 6.1-20.7 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 6.8-9.6 QQG VAL 104 - QA GLY 406 far 0 97 0 - 7.0-02.2 QG1 VAL 88 - QA GLY 106 far 0 71 0 - 7.1-14.8 QG2 ILE 100 - QA GLY 406 far 0 87 0 - 7.3-17.7 QD1 ILE 100 - QA GLY 406 far 0 100 0 - 7.4-20.3 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 7.8-10.7 QD2 LEU 86 - QA GLY 406 far 0 99 0 - 8.1-11.1 QD2 LEU 122 - QA GLY 421 far 0 61 0 - 8.5-26.2 QD1 LEU 122 - QA GLY 406 far 0 95 0 - 9.3-20.5 QG1 VAL 88 - QA GLY 406 far 0 71 0 - 9.3-13.5 QD1 LEU 122 - QA GLY 421 far 0 62 0 - 9.4-24.3 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 3 assignments used, quality = 0.00: HA PRO 97 - QA GLY 406 far 0 76 0 - 6.3-47.1 HA PRO 97 - QA GLY 421 far 0 46 0 - 8.0-50.4 HA HIS 51 - QA GLY 406 far 0 87 0 - 9.1-40.1 Violated in 20 structures by 53.53 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.4-2.9 2.9=100 HE21 GLN 107 + QA GLY 106 OK 66 87 83 92 1.9-7.0 506=40, 508/4.4=38...(9) H SER 111 - QA GLY 106 far 0 93 0 - 6.3-10.6 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 6.6-13.3 H GLN 107 - QA GLY 121 far 0 69 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.8-2.9 2.9=100 HE21 GLN 101 - QA GLY 406 far 3 63 5 - 3.7-44.1 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 6.9-13.0 H LEU 122 - QA GLY 106 far 0 100 0 - 8.1-13.3 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 11 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.2 2.5=100 H ARG 124 - QA GLY 121 lone 5 39 78 17 3.3-5.5 1337/4003=14...(3) H VAL 104 - QA GLY 106 far 5 98 5 - 5.1-6.2 H ALA 115 - QA GLY 106 far 0 63 0 - 5.5-11.4 H GLY 121 - QA GLY 106 far 0 98 0 - 7.9-13.5 H VAL 104 - QA GLY 121 far 0 66 0 - 8.5-9.8 H LEU 73 - QA GLY 406 far 0 89 0 - 8.7-28.1 H ALA 115 - QA GLY 121 far 0 37 0 - 9.1-10.7 H ARG 70 - QA GLY 406 far 0 95 0 - 9.1-30.2 H GLU 41 - QA GLY 406 far 0 96 0 - 9.4-28.8 H VAL 104 - QA GLY 406 far 0 98 0 - 9.6-40.0 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 3 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.3-4.7 597/2.5=96, 594/2.9=73, ~614=42 H ASP 120 - QA GLY 106 far 0 98 0 - 8.5-13.8 H ARG 44 - QA GLY 406 far 0 68 0 - 9.6-31.6 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 10 assignments used, quality = 0.73: QD1 LEU 118 + QB GLN 107 OK 50 99 50 100 1.9-7.1 3935=99, 2.1/3933=70...(12) QD2 LEU 118 + QB GLN 107 OK 46 97 48 100 2.6-6.2 3933=97, 2.1/3935=74...(12) QG1 VAL 77 - QB GLN 107 far 8 78 10 - 3.3-25.1 QD1 LEU 93 - QB GLN 107 far 5 97 5 - 4.4-9.9 QG1 VAL 88 - QB GLN 107 far 4 87 5 - 5.0-13.4 QG1 VAL 77 - QB GLN 407 far 4 78 5 - 3.8-11.8 QG2 ILE 100 - QB GLN 107 far 2 71 3 - 4.9-11.1 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.8-15.3 Violated in 16 structures by 0.91 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.71: HD3 PRO 109 + QB GLN 107 OK 71 73 100 97 1.8-4.8 529/3.4=65, 3709/4.0=40...(10) HA ARG 70 - QB GLN 407 far 0 99 0 - 7.2-31.2 HA ARG 70 - QB GLN 107 far 0 99 0 - 8.4-21.6 Violated in 1 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 34 assignments used, quality = 0.00: QQG VAL 104 - HA GLN 107 far 15 98 15 - 3.1-6.8 QG2 VAL 77 - HA ARG 108 far 7 60 13 - 4.1-24.8 QG2 VAL 77 - HA ARG 408 far 6 60 10 - 3.9-22.9 QQG VAL 104 - HA ARG 108 lone 5 57 43 20 3.4-7.1 3597/3.8=14, 1235/525=5 QG1 VAL 77 - HA ARG 108 far 4 41 10 - 4.0-27.2 QG1 VAL 77 - HA GLN 107 far 4 78 5 - 3.7-26.3 QD2 LEU 86 - HA ARG 108 far 3 57 5 - 3.4-13.3 QG1 VAL 77 - HA GLN 407 far 2 78 3 - 4.6-23.7 QG1 VAL 77 - HA ARG 408 far 1 41 3 - 4.5-24.8 QG1 VAL 88 - HA ARG 108 far 1 34 3 - 4.5-16.1 QG2 VAL 77 - HA GLN 407 far 0 100 0 - 5.2-21.8 QD2 LEU 86 - HA GLN 107 far 0 98 0 - 5.2-14.4 QG2 VAL 77 - HA GLN 107 far 0 100 0 - 5.3-24.1 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 5.8-17.5 QD2 LEU 86 - HA GLN 407 far 0 98 0 - 6.1-21.1 QG1 VAL 88 - HA GLN 107 far 0 68 0 - 6.6-13.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 7.3-11.4 QD2 LEU 86 - HA ARG 408 far 0 57 0 - 7.4-18.9 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 7.7-13.7 QQG VAL 104 - HA ALA 61 far 0 93 0 - 8.1-11.5 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 8.2-26.5 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 8.3-14.1 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 8.3-12.8 QG2 ILE 100 - HA ALA 361 far 0 78 0 - 8.5-31.1 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 8.8-14.3 QD1 ILE 100 - HA ALA 361 far 0 96 0 - 9.0-33.9 QG1 VAL 88 - HA ARG 408 far 0 34 0 - 9.0-21.5 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 9.1-14.1 QD1 ILE 100 - HA GLN 107 far 0 100 0 - 9.4-13.8 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 9.7-15.4 Violated in 20 structures by 0.64 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 11 assignments used, quality = 0.98: QD2 LEU 118 + QG GLN 107 OK 92 97 95 99 1.8-4.5 3934=67, 3933/2.1=57...(14) QD1 LEU 118 + QG GLN 107 OK 81 99 83 99 1.7-5.5 3936=69, 3935/2.1=62...(15) QG1 VAL 88 - QG GLN 107 far 4 87 5 - 4.3-11.8 QG1 VAL 77 - QG GLN 407 far 4 78 5 - 4.5-12.4 QG1 VAL 77 - QG GLN 107 far 2 78 3 - 4.6-23.7 QG2 ILE 100 - QG GLN 107 far 2 71 3 - 4.7-10.2 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.2-10.0 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.5-14.7 QG1 VAL 88 - QG GLN 407 far 0 87 0 - 9.7-10.1 Violated in 12 structures by 0.30 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 - QG GLN 107 far 0 63 0 - 6.4-14.1 QD1 LEU 96 - QG GLN 407 far 0 63 0 - 7.9-14.1 Violated in 20 structures by 3.58 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 1 out of 10 assignments used, quality = 0.30: HD3 PRO 75 + HA ARG 108 OK 30 55 55 100 2.5-24.1 1.8/2691=83, 2690=81...(12) QD ARG 74 - HA ARG 108 far 9 74 13 - 4.4-24.8 QD ARG 74 - HA ARG 408 far 7 74 10 - 2.8-32.6 HD3 PRO 75 - HA ARG 408 far 6 55 10 - 4.0-45.2 QD ARG 74 - HA GLN 407 far 5 96 5 - 2.5-31.5 QD ARG 74 - HA GLN 107 far 2 96 3 - 4.9-25.3 HD3 PRO 75 - HA GLN 107 far 0 76 0 - 5.8-25.0 HD2 ARG 44 - HA ARG 108 far 0 63 0 - 7.3-20.8 HD3 PRO 75 - HA GLN 407 far 0 76 0 - 7.9-44.6 HD2 ARG 44 - HA ARG 408 far 0 63 0 - 8.9-44.0 Violated in 9 structures by 5.49 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-3.5 3.4=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.8-4.3 4.0=100 H SER 111 - QB GLN 107 far 9 95 10 - 5.2-8.1 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 7 assignments used, quality = 0.00: H LEU 118 - QB GLN 107 far 7 89 8 - 5.5-10.4 H GLN 82 - QB GLN 407 far 5 100 5 - 4.4-31.7 H GLU 85 - QB GLN 107 far 4 78 5 - 4.3-17.2 H GLU 85 - QB GLN 407 far 0 78 0 - 6.4-31.1 H GLN 82 - QB GLN 107 far 0 100 0 - 6.7-21.9 H GLU 114 - QB GLN 107 far 0 81 0 - 7.2-11.0 H GLU 114 - QB GLN 407 far 0 81 0 - 9.4-33.3 Violated in 18 structures by 2.35 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 4 out of 6 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 59 85 78 89 3.9-5.7 2.7/1424=51, 508=46...(6) H GLN 107 + HA ARG 108 OK 48 60 85 94 4.4-6.0 491/3.0=59, 529/3.8=38...(13) H SER 111 + HA ARG 108 OK 34 53 88 72 3.7-6.9 554=33, 553/4.9=30...(9) HE21 GLN 107 - HA ARG 108 far 5 45 10 - 4.6-8.7 H SER 111 - HA GLN 107 far 0 95 0 - 5.8-9.5 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.1-3.5 2.7=100 H GLN 107 + QG GLN 107 OK 94 95 100 100 1.9-4.0 1232=94, 1233/2.1=73...(14) H SER 111 - QG GLN 107 far 4 81 5 - 4.1-8.4 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: H GLN 82 - QG GLN 407 far 2 87 3 - 5.4-31.8 H GLU 85 - QG GLN 107 far 0 100 0 - 5.6-15.5 H GLU 85 - QG GLN 407 far 0 100 0 - 6.0-32.2 H GLN 82 - QG GLN 107 far 0 87 0 - 8.4-20.2 Violated in 20 structures by 5.20 A. Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: H ARG 74 - QG GLN 107 far 0 68 0 - 5.8-22.0 H ARG 74 - QG GLN 407 far 0 68 0 - 9.0-31.6 H GLN 71 - QG GLN 107 far 0 90 0 - 9.5-22.4 H GLN 71 - QG GLN 407 far 0 90 0 - 9.5-33.2 Violated in 20 structures by 5.99 A. Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.1-3.2 3.4=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 3 assignments used, quality = 0.00: H GLY 57 - HG3 GLN 64 far 0 99 0 - 7.5-9.4 HE21 GLN 59 - HG3 GLN 64 far 0 100 0 - 7.7-13.3 H PHE 47 - HG3 GLN 64 far 0 63 0 - 9.7-13.2 Violated in 20 structures by 4.55 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 2 out of 12 assignments used, quality = 0.84: QG2 VAL 77 + QG ARG 108 OK 75 100 75 100 1.7-22.4 1733/2.5=63, 1734/2.5=58...(17) QG1 VAL 77 + QG ARG 108 OK 38 85 45 99 1.8-24.5 8201/2.5=52, ~1733=38...(15) QG2 VAL 77 - QG ARG 408 far 17 100 18 - 2.1-10.5 ?HB3 LEU 73 - QG ARG 108 far 15 100 15 - 4.4-19.2 QG1 VAL 77 - QG ARG 408 far 15 85 18 - 3.7-12.3 QQG VAL 104 - QG ARG 108 far 12 96 13 - 4.8-7.7 ?HB3 LEU 73 - QG ARG 408 far 5 100 5 - 4.9-30.7 QG1 VAL 88 - QG ARG 108 far 2 76 3 - 5.1-13.8 QD2 LEU 86 - QG ARG 108 lone 0 99 23 0 2.0-12.4 QD2 LEU 86 - QG ARG 408 far 0 99 0 - 6.5-03.6 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 8.9-13.2 QG1 VAL 88 - QG ARG 408 far 0 76 0 - 9.5-05.9 Violated in 10 structures by 2.51 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 9 89 10 - 4.7-20.9 HD3 ARG 70 - QG ARG 408 far 4 89 5 - 2.7-34.4 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 6 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PHE 47 - QG ARG 108 far 0 99 0 - 6.2-20.4 QD ARG 103 - QG ARG 108 far 0 76 0 - 9.2-13.2 QD ARG 46 - QG ARG 108 far 0 95 0 - 9.3-22.7 HB2 PHE 47 - QG ARG 408 far 0 99 0 - 9.5-27.6 HB2 PHE 50 - QG ARG 108 far 0 99 0 - 9.7-19.6 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 1 out of 13 assignments used, quality = 0.59: HD2 PRO 75 + QG ARG 108 OK 59 99 60 100 1.7-23.0 3638/2.5=80, 3637/2.5=72...(15) HD2 PRO 75 - QG ARG 408 far 10 99 10 - 2.8-32.0 HB3 SER 79 - QG ARG 408 far 7 100 8 - 4.3-26.0 HB3 SER 111 - QG ARG 108 far 5 100 5 - 5.5-11.6 HB3 SER 79 - QG ARG 108 far 5 100 5 - 5.1-25.3 HA GLN 71 - QG ARG 408 far 5 95 5 - 5.0-34.2 HA GLN 105 - QG ARG 108 far 4 87 5 - 5.5-9.4 HA PRO 112 - QG ARG 108 far 2 96 3 - 4.1-12.1 HA GLN 91 - QG ARG 108 far 2 78 3 - 5.2-17.1 HA GLN 91 - QG ARG 408 far 0 78 0 - 7.9-29.9 HA GLN 71 - QG ARG 108 far 0 95 0 - 8.4-22.2 HA PHE 92 - QG ARG 108 far 0 100 0 - 8.7-15.6 HB3 SER 111 - QG ARG 408 far 0 100 0 - 9.1-33.1 Violated in 10 structures by 3.93 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.3 3.4=100 HA GLN 107 - QG ARG 108 poor 19 97 35 57 3.8-6.1 3648/2.5=23, 3647/2.5=22...(7) HB2 SER 111 - QG ARG 108 far 12 99 13 - 4.8-10.5 HB2 SER 111 - QG ARG 408 far 0 99 0 - 9.7-34.1 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 34 assignments used, quality = 0.00: QQG VAL 104 - HA GLN 107 poor 16 54 30 - 3.1-6.8 QG2 VAL 77 - HA ARG 108 far 15 100 15 - 4.1-24.8 QQG VAL 104 - HA ARG 108 poor 14 96 58 25 3.4-7.1 3597/3.8=19, 1235/525=6 QG1 VAL 77 - HA ARG 108 far 11 85 13 - 4.0-27.2 QG2 VAL 77 - HA ARG 408 far 10 100 10 - 3.9-22.9 QG1 VAL 88 - HA ARG 108 far 6 76 8 - 4.5-16.1 QD2 LEU 86 - HA ARG 108 far 5 99 5 - 3.4-13.3 QG1 VAL 77 - HA ARG 408 far 4 85 5 - 4.5-24.8 QG1 VAL 77 - HA GLN 107 far 3 45 8 - 3.7-26.3 QG1 VAL 77 - HA GLN 407 far 2 45 5 - 4.6-23.7 QG2 VAL 77 - HA GLN 407 far 2 61 3 - 5.2-21.8 QD2 LEU 86 - HA GLN 107 far 0 59 0 - 5.2-14.4 QG2 VAL 77 - HA GLN 107 far 0 61 0 - 5.3-24.1 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 5.8-17.5 QD2 LEU 86 - HA GLN 407 far 0 59 0 - 6.1-21.1 QG1 VAL 88 - HA GLN 107 far 0 39 0 - 6.6-13.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 7.3-11.4 QD2 LEU 86 - HA ARG 408 far 0 99 0 - 7.4-18.9 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 7.7-13.7 QQG VAL 104 - HA ALA 61 far 0 67 0 - 8.1-11.5 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 8.2-26.5 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 8.3-14.1 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 8.3-12.8 QG2 ILE 100 - HA ALA 361 far 0 62 0 - 8.5-31.1 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 8.8-14.3 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 9.0-33.9 QG1 VAL 88 - HA ARG 408 far 0 76 0 - 9.0-21.5 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 9.1-14.1 QD1 ILE 100 - HA GLN 107 far 0 60 0 - 9.4-13.8 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 9.7-15.4 Violated in 10 structures by 0.27 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HD2 ARG 108 OK 100 100 100 100 1.9-4.4 1273/1.8=66, 3.0/3644=60...(8) HB2 SER 111 - HD2 ARG 108 far 10 99 10 - 4.2-12.1 HA GLN 107 - HD2 ARG 108 far 7 97 8 - 3.2-7.8 Violated in 13 structures by 0.23 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 1.9-4.9 1273=100, 3635/1.8=87...(8) HA GLN 107 - HD3 ARG 108 far 17 97 18 - 3.3-8.0 HB2 SER 111 - HD3 ARG 108 far 10 99 10 - 4.6-12.2 Violated in 9 structures by 0.15 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 1 out of 12 assignments used, quality = 0.55: HD2 PRO 75 + HD3 ARG 108 OK 55 100 55 99 1.5-28.2 3638/1.8=86, 3632/2.5=59...(7) HD2 PRO 75 - HD3 ARG 408 far 10 100 10 - 4.6-48.5 HA GLN 105 - HD3 ARG 108 far 7 73 10 - 4.9-12.2 HB3 SER 79 - HD3 ARG 408 far 2 100 3 - 4.6-41.9 HB3 SER 111 - HD3 ARG 108 far 2 100 3 - 5.3-13.1 HA PRO 112 - HD3 ARG 108 far 2 87 3 - 5.4-13.7 HB3 SER 79 - HD3 ARG 108 far 0 100 0 - 6.0-30.5 HA GLN 91 - HD3 ARG 108 far 0 63 0 - 7.0-20.6 HA GLN 71 - HD3 ARG 408 far 0 85 0 - 7.8-51.2 HA GLN 71 - HD3 ARG 108 far 0 85 0 - 7.8-25.4 HA ARG 46 - HD3 ARG 108 far 0 89 0 - 9.7-27.3 HA GLN 91 - HD3 ARG 408 far 0 63 0 - 9.7-44.9 Violated in 15 structures by 4.93 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 1 out of 13 assignments used, quality = 0.57: HD2 PRO 75 + HD2 ARG 108 OK 57 100 60 95 2.0-26.9 3637/1.8=60, 3632/2.5=46...(7) HD2 PRO 75 - HD2 ARG 408 far 12 100 13 - 3.6-49.3 HB3 SER 111 - HD2 ARG 108 far 2 100 3 - 4.4-13.1 HA PRO 112 - HD2 ARG 108 far 2 87 3 - 3.9-14.0 HB3 SER 79 - HD2 ARG 408 far 0 100 0 - 5.3-42.6 HA GLN 91 - HD2 ARG 108 far 0 63 0 - 5.5-20.0 HA GLN 105 - HD2 ARG 108 far 0 73 0 - 6.0-12.6 HB3 SER 79 - HD2 ARG 108 far 0 100 0 - 6.5-29.0 HA GLN 71 - HD2 ARG 408 far 0 85 0 - 6.9-51.9 HA GLN 71 - HD2 ARG 108 far 0 85 0 - 8.6-25.5 HA ARG 46 - HD2 ARG 108 far 0 89 0 - 8.8-28.1 HA PHE 92 - HD2 ARG 108 far 0 100 0 - 9.1-18.3 HA GLN 91 - HD2 ARG 408 far 0 63 0 - 9.2-45.8 Violated in 13 structures by 5.04 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 2 out of 11 assignments used, quality = 0.57: QG2 VAL 77 + HD2 ARG 108 OK 43 100 45 96 2.1-25.8 1733/1.8=50, 1734=44...(11) QG1 VAL 77 + HD2 ARG 108 OK 25 85 33 91 3.4-28.2 2.1/1734=41, 8201/1.8=40...(10) QD2 LEU 86 - HD2 ARG 108 far 15 99 15 - 3.5-14.7 QG2 VAL 77 - HD2 ARG 408 far 7 100 8 - 3.0-25.1 ?HB3 LEU 73 - HD2 ARG 108 far 5 100 5 - 3.2-22.5 QG1 VAL 77 - HD2 ARG 408 far 4 85 5 - 3.0-27.0 ?HB3 LEU 73 - HD2 ARG 408 far 2 100 3 - 3.7-48.4 QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 5.3-8.9 QG1 VAL 88 - HD2 ARG 108 far 0 76 0 - 5.7-16.8 QD2 LEU 86 - HD2 ARG 408 far 0 99 0 - 8.6-16.1 QG2 ILE 100 - HD2 ARG 108 far 0 90 0 - 9.3-16.5 Violated in 12 structures by 3.51 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 2 out of 11 assignments used, quality = 0.80: QG2 VAL 77 + HD3 ARG 108 OK 67 100 68 100 1.8-27.1 1733=83, 2.1/8201=61...(11) QG1 VAL 77 + HD3 ARG 108 OK 40 85 48 99 2.0-29.4 8201=65, 2.1/1733=63...(11) ?HB3 LEU 73 - HD3 ARG 108 far 17 100 18 - 3.9-23.9 QD2 LEU 86 - HD3 ARG 108 far 17 99 18 - 2.0-15.8 QG2 VAL 77 - HD3 ARG 408 far 15 100 15 - 2.6-24.5 QG1 VAL 77 - HD3 ARG 408 far 11 85 13 - 4.2-26.4 ?HB3 LEU 73 - HD3 ARG 408 far 5 100 5 - 4.2-47.7 QQG VAL 104 - HD3 ARG 108 far 5 96 5 - 4.6-8.9 QG1 VAL 88 - HD3 ARG 108 far 4 76 5 - 4.7-17.6 QD2 LEU 86 - HD3 ARG 408 far 0 99 0 - 9.3-15.5 QG2 ILE 100 - HD3 ARG 108 far 0 90 0 - 9.5-16.8 Violated in 11 structures by 3.15 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 2.0-3.9 4.0=80, 1.8/3642=74...(8) HD3 ARG 70 - HB3 ARG 408 far 4 89 5 - 4.1-49.8 HD3 ARG 70 - HB3 ARG 108 far 0 89 0 - 6.7-25.9 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 5 assignments used, quality = 0.99: HD2 ARG 108 + HB3 ARG 108 OK 99 100 100 100 2.0-4.1 4.0=80, 1.8/3641=74...(8) HB2 PHE 47 - HB3 ARG 108 far 0 99 0 - 6.7-22.0 HB2 PHE 50 - HB3 ARG 108 far 0 99 0 - 9.5-22.6 QD ARG 46 - HB3 ARG 108 far 0 95 0 - 9.9-24.5 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.9-15.3 Violated in 2 structures by 0.03 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.1-4.2 1.8/3644=67, 4.0=63...(7) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 ARG 70 - HB2 ARG 408 far 4 89 5 - 3.3-51.5 HD3 ARG 108 - HG2 ARG 370 far 0 79 0 - 5.2-51.9 HD3 ARG 108 - HG2 ARG 70 far 0 79 0 - 6.8-26.4 HD3 ARG 70 - HB2 ARG 108 far 0 89 0 - 7.8-25.4 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 7 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.0-4.1 4.0=72, 3635/3.0=52...(7) HD2 ARG 108 - HG2 ARG 370 far 2 79 3 - 3.6-52.6 HD2 ARG 108 - HG2 ARG 70 far 0 79 0 - 7.0-25.0 HB2 PHE 47 - HB2 ARG 108 far 0 100 0 - 7.9-22.7 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 8.4-12.6 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 9.4-14.1 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 10.0-14.3 Violated in 7 structures by 0.09 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 1 out of 11 assignments used, quality = 0.52: QG2 VAL 77 + HB3 ARG 108 OK 52 100 55 95 2.3-26.4 3646/1.8=49...(8) QG1 VAL 77 - HB3 ARG 108 poor 19 85 25 89 2.4-28.8 8201/3641=38, ~3646=31...(8) QG2 VAL 77 - HB3 ARG 408 far 15 100 15 - 2.7-23.2 QG1 VAL 77 - HB3 ARG 408 far 8 85 10 - 3.4-25.2 QD2 LEU 86 - HB3 ARG 108 far 7 99 8 - 3.7-14.8 ?HB3 LEU 73 - HB3 ARG 408 far 5 100 5 - 4.2-45.7 QQG VAL 104 - HB3 ARG 108 far 2 96 3 - 5.2-8.1 QG1 VAL 88 - HB3 ARG 108 far 0 76 0 - 6.3-17.3 QD2 LEU 86 - HB3 ARG 408 far 0 99 0 - 8.7-17.7 QG1 VAL 88 - HB3 ARG 408 far 0 76 0 - 9.2-20.4 Violated in 17 structures by 4.07 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 2 out of 22 assignments used, quality = 0.55: QG2 VAL 77 + HB2 ARG 108 OK 42 100 45 93 1.6-26.4 3645/1.8=50...(8) QG1 VAL 77 + HB2 ARG 108 OK 23 96 28 87 1.9-28.7 8201/4.0=36, ~3645=32...(9) QG2 VAL 77 - HB2 ARG 408 far 10 100 10 - 1.7-24.6 ?HB3 LEU 73 - HG2 ARG 70 far 6 78 8 - 4.9-8.2 QG1 VAL 77 - HB2 ARG 408 far 5 96 5 - 2.2-26.6 QD2 LEU 86 - HB2 ARG 108 far 2 100 3 - 4.5-15.1 QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.7-7.7 QG1 VAL 88 - HG2 ARG 370 far 0 66 0 - 5.8-20.1 QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 6.0-8.6 QG1 VAL 88 - HB2 ARG 108 far 0 90 0 - 7.1-16.5 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 7.2-14.1 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 7.5-15.0 QD2 LEU 118 - HG2 ARG 370 far 0 51 0 - 7.5-24.3 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 7.5-19.3 QQG VAL 104 - HG2 ARG 70 far 0 61 0 - 7.8-16.5 QQG VAL 104 - HG2 ARG 370 far 0 61 0 - 7.9-07.5 QD2 LEU 86 - HB2 ARG 408 far 0 100 0 - 8.3-17.3 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 9.0-13.2 QG1 VAL 88 - HB2 ARG 408 far 0 90 0 - 9.4-19.8 QD2 LEU 86 - HG2 ARG 370 far 0 79 0 - 9.6-14.8 Violated in 17 structures by 3.85 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLN 107 + HB3 ARG 108 OK 69 97 98 74 4.1-5.9 3648/1.8=32, 1275=23...(9) HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 6.9-11.3 HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 8.7-49.5 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 9 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 68 97 100 70 4.0-5.3 3647/1.8=31, 1276=17...(9) HB2 SER 111 - HG2 ARG 370 far 4 77 5 - 5.2-51.5 HA GLN 107 - HG2 ARG 370 far 2 73 3 - 4.4-48.2 HB2 SER 111 - HG2 ARG 70 lone 2 77 38 5 2.0-27.7 ~2594=2, ~2592=2, ~2590=2 HA ARG 108 - HG2 ARG 370 far 0 79 0 - 6.1-49.5 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 6.8-10.9 HA ARG 108 - HG2 ARG 70 far 0 79 0 - 8.1-25.0 HB2 SER 111 - HB2 ARG 408 far 0 99 0 - 9.4-51.0 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 2 out of 7 assignments used, quality = 1.00: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.1-4.5 4.5=100 H ARG 78 + QG ARG 108 OK 60 90 73 92 3.9-25.5 296/1009=51, 4.3/3629=47...(6) H LEU 73 - QG ARG 108 far 15 85 18 - 6.2-19.3 H ARG 78 - QG ARG 408 far 14 90 15 - 2.9-30.7 H LEU 73 - QG ARG 408 far 4 85 5 - 4.6-31.6 H CYS 49 - QG ARG 108 far 0 89 0 - 7.6-22.1 H CYS 49 - QG ARG 408 far 0 89 0 - 9.9-26.6 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.55: H ARG 74 + QG ARG 108 OK 55 100 55 99 3.2-20.7 3655/2.5=56, 997=53...(9) H ARG 74 - QG ARG 408 far 12 100 13 - 3.4-31.3 H ARG 48 - QG ARG 108 far 0 85 0 - 5.7-21.1 H ARG 48 - QG ARG 408 far 0 85 0 - 8.6-25.4 Violated in 17 structures by 3.81 A. Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.52: H ARG 74 + HD3 ARG 108 OK 52 99 53 100 2.1-25.6 3655/1.8=79, 3650/2.5=76...(6) H ARG 74 - HD3 ARG 408 far 12 99 13 - 2.6-47.8 H ARG 48 - HD3 ARG 108 far 3 63 5 - 4.9-23.3 H ARG 48 - HD3 ARG 408 far 0 63 0 - 9.5-39.3 Violated in 15 structures by 4.64 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 LEU 73 - HD3 ARG 108 poor 20 99 20 - 5.8-23.9 H LEU 73 - HD3 ARG 408 far 2 99 3 - 5.5-48.1 H GLU 41 - HD3 ARG 108 far 0 78 0 - 7.2-26.6 H ARG 70 - HD3 ARG 108 far 0 76 0 - 7.5-23.1 H ARG 70 - HD3 ARG 408 far 0 76 0 - 7.8-47.5 H VAL 104 - HD3 ARG 108 far 0 85 0 - 8.0-14.4 Violated in 20 structures by 2.71 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 7 assignments used, quality = 0.00: HZ2 TRP 72 - HD3 ARG 108 far 7 87 8 - 3.4-18.5 QE PHE 47 - HD3 ARG 108 far 5 93 5 - 4.7-16.6 HH2 TRP 72 - HD3 ARG 108 far 5 92 5 - 4.5-17.8 HZ2 TRP 72 - HD3 ARG 408 far 0 87 0 - 7.2-41.1 QE PHE 47 - HD3 ARG 408 far 0 93 0 - 8.6-25.6 HH2 TRP 72 - HD3 ARG 408 far 0 92 0 - 8.9-41.3 H ARG 103 - HD3 ARG 108 far 0 68 0 - 9.8-16.8 Violated in 19 structures by 4.21 A. Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.57: H ARG 74 + HD2 ARG 108 OK 57 100 58 100 1.8-24.2 3650/2.5=75, 3652/1.8=69...(7) H ARG 74 - HD2 ARG 408 far 12 100 13 - 2.0-48.6 H ARG 48 - HD2 ARG 108 far 4 85 5 - 3.8-24.2 Violated in 15 structures by 4.38 A. Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 6 assignments used, quality = 0.00: H LEU 73 - HD2 ARG 108 far 2 99 3 - 5.3-22.4 H LEU 73 - HD2 ARG 408 far 2 99 3 - 5.7-48.8 H ARG 70 - HD2 ARG 108 far 0 76 0 - 6.4-21.9 H ARG 70 - HD2 ARG 408 far 0 76 0 - 6.6-48.3 H VAL 104 - HD2 ARG 108 far 0 85 0 - 8.3-14.2 H GLU 41 - HD2 ARG 108 far 0 78 0 - 8.5-27.1 Violated in 20 structures by 2.84 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 8 assignments used, quality = 0.00: QE PHE 47 - HD2 ARG 108 far 5 100 5 - 3.6-17.3 HZ2 TRP 72 - HD2 ARG 108 far 5 100 5 - 4.7-19.6 H TRP 72 - HD2 ARG 108 far 0 83 0 - 6.7-23.2 H TRP 72 - HD2 ARG 408 far 0 83 0 - 7.4-49.2 HZ2 TRP 72 - HD2 ARG 408 far 0 100 0 - 7.6-41.9 QE PHE 47 - HD2 ARG 408 far 0 100 0 - 8.7-26.3 H GLU 67 - HD2 ARG 108 far 0 78 0 - 9.2-22.8 H GLU 67 - HD2 ARG 408 far 0 78 0 - 9.4-49.2 Violated in 19 structures by 3.97 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.50: H ARG 74 + HB3 ARG 108 OK 50 100 50 100 4.6-25.0 3650/2.5=86, 3660/3.0=76...(5) H ARG 74 - HB3 ARG 408 poor 20 100 20 - 2.7-46.4 H ARG 48 - HB3 ARG 108 far 4 85 5 - 5.3-23.5 Violated in 19 structures by 4.77 A. Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 0 out of 4 assignments used, quality = 0.00: H ARG 74 - HG2 ARG 70 far 12 79 15 - 4.2-11.0 H ARG 74 - HB2 ARG 408 far 10 100 10 - 4.2-48.1 H ARG 74 - HB2 ARG 108 far 10 100 10 - 5.5-24.8 H ARG 48 - HB2 ARG 108 far 0 85 0 - 6.6-23.9 Violated in 18 structures by 1.27 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.35: H ARG 74 + HA ARG 108 OK 35 97 38 96 4.3-23.4 3650/3.4=48, 313/2691=48...(8) H ARG 74 - HA ARG 408 far 10 97 10 - 4.8-46.1 H ARG 74 - HA GLN 407 far 0 56 0 - 7.0-44.7 H ARG 48 - HA ARG 108 far 0 97 0 - 7.2-21.9 H ARG 74 - HA GLN 107 far 0 56 0 - 8.3-23.5 H ARG 48 - HA GLN 107 far 0 56 0 - 9.8-25.8 Violated in 20 structures by 5.54 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 15 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.1-3.5 3.6=100 H LEU 84 - HA ARG 108 far 9 60 15 - 4.5-20.2 H LEU 84 - HA ARG 408 far 3 60 5 - 4.7-43.0 H ARG 78 - HA ARG 108 far 2 99 3 - 5.4-28.1 H ARG 78 - HA GLN 107 far 1 58 3 - 5.4-27.0 H LEU 84 - HA GLN 407 far 1 30 3 - 5.4-45.7 H ARG 78 - HA ARG 408 far 0 99 0 - 5.8-45.3 H LEU 84 - HA GLN 107 far 0 30 0 - 6.4-18.8 H ARG 78 - HA GLN 407 far 0 58 0 - 7.1-44.8 H LEU 73 - HA ARG 408 far 0 65 0 - 7.5-46.4 H LEU 73 - HA ARG 108 far 0 65 0 - 8.2-22.1 H CYS 49 - HA ARG 108 far 0 98 0 - 8.5-23.0 H CYS 49 - HA GLN 107 far 0 57 0 - 9.2-26.7 H LEU 73 - HA GLN 407 far 0 33 0 - 9.4-45.1 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 9 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 3.0=100 H VAL 77 - HA ARG 408 far 5 96 5 - 4.3-47.3 H VAL 77 - HA ARG 108 far 0 96 0 - 6.0-29.0 H VAL 77 - HA GLN 407 far 0 54 0 - 6.9-45.9 H GLY 94 - HA ARG 108 far 0 87 0 - 6.9-15.8 H VAL 77 - HA GLN 107 far 0 54 0 - 7.0-27.8 H GLY 94 - HA GLN 107 far 0 47 0 - 7.3-16.8 H GLY 94 - HA GLN 407 far 0 47 0 - 7.8-54.2 H GLY 94 - HA ALA 61 far 0 59 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 2.0-3.4 266/2.1=90, 71=84...(7) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 69 74 100 94 3.4-4.1 909/2330=51, 4.6/3665=34...(10) H LEU 93 - HA ARG 108 far 0 97 0 - 6.5-13.7 H LEU 93 - HA GLN 107 far 0 56 0 - 7.5-14.7 H LEU 93 - HA ALA 61 far 0 70 0 - 8.6-15.1 H LEU 93 - HA ALA 361 far 0 70 0 - 10.0-55.6 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 7 assignments used, quality = 0.62: H LEU 65 + HA ALA 61 OK 62 63 100 99 3.3-5.2 207=84, 931/2330=57...(8) HE ARG 44 - HA ARG 408 far 0 85 0 - 7.3-42.4 H CYS 69 - HA ALA 61 far 0 46 0 - 8.6-11.6 HE ARG 44 - HA ARG 108 far 0 85 0 - 9.1-21.4 HE ARG 44 - HA GLN 407 far 0 45 0 - 9.2-45.0 H CYS 69 - HA ARG 408 far 0 71 0 - 9.2-44.3 H CYS 69 - HA GLN 407 far 0 36 0 - 9.8-43.0 Violated in 12 structures by 0.12 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA SER 79 - HD3 PRO 109 far 0 85 0 - 6.6-26.4 HB2 SER 79 - HD3 PRO 109 far 0 85 0 - 7.8-26.7 HA SER 79 - HD3 PRO 409 far 0 85 0 - 8.9-44.2 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 7 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HA SER 79 - HD2 PRO 109 far 0 71 0 - 7.2-25.4 HB2 SER 79 - HD2 PRO 109 far 0 71 0 - 8.5-25.6 HA LEU 87 - HD2 PRO 109 far 0 71 0 - 8.9-15.9 HB2 SER 79 - HD2 PRO 409 far 0 71 0 - 9.2-43.9 HA SER 79 - HD2 PRO 409 far 0 71 0 - 9.4-45.9 HA ALA 95 - HD2 PRO 409 far 0 65 0 - 9.4-56.5 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 17 assignments used, quality = 0.99: 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 86 100 100 86 3.6-5.0 4.6=56, 3669/1.8=37...(6) QB LEU 84 - HD3 PRO 109 far 12 99 13 - 4.2-18.5 QB LEU 84 - HD3 PRO 409 far 2 99 3 - 4.4-30.4 QE MET 83 - HD3 PRO 109 far 0 97 0 - 5.7-17.9 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 5.8-12.8 HG2 ARG 78 - HD3 PRO 109 far 0 99 0 - 6.0-28.9 QD LYS 80 - HD3 PRO 109 far 0 81 0 - 6.5-22.7 HG2 ARG 70 - HD3 PRO 409 far 0 87 0 - 6.8-50.0 QE MET 83 - HD3 PRO 409 far 0 97 0 - 7.0-17.9 QB ARG 48 - HD3 PRO 109 far 0 83 0 - 7.3-18.7 HB2 LEU 86 - HD3 PRO 109 far 0 100 0 - 7.3-14.5 HG2 ARG 78 - HD3 PRO 409 far 0 99 0 - 8.2-43.8 HG2 ARG 70 - HD3 PRO 109 far 0 87 0 - 9.1-25.8 HB2 LEU 62 - HD3 PRO 109 far 0 97 0 - 9.7-22.3 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 20 assignments used, quality = 0.97: HB2 ARG 108 + HD2 PRO 109 OK 84 99 100 84 2.8-4.9 4.6=53, 3.9/3706=36...(6) HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 QB LEU 84 - HD2 PRO 409 far 5 93 5 - 2.9-30.6 QB LEU 84 - HD2 PRO 109 far 2 93 3 - 4.5-18.0 QD LYS 80 - HD2 PRO 109 far 0 63 0 - 5.7-21.5 QE MET 83 - HD2 PRO 409 far 0 100 0 - 5.9-18.5 HB3 ARG 74 - HD2 PRO 409 far 0 63 0 - 5.9-48.4 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.2-12.6 QB ARG 48 - HD2 PRO 109 far 0 95 0 - 6.7-20.0 QE MET 83 - HD2 PRO 109 far 0 100 0 - 6.8-17.0 HB2 LEU 86 - HD2 PRO 109 far 0 100 0 - 6.9-15.6 HG2 ARG 78 - HD2 PRO 109 far 0 100 0 - 7.2-28.0 HG2 ARG 70 - HD2 PRO 409 far 0 71 0 - 7.6-49.3 HG2 ARG 78 - HD2 PRO 409 far 0 100 0 - 8.3-44.5 HB3 ARG 74 - HD2 PRO 109 far 0 63 0 - 8.4-25.8 HG2 ARG 70 - HD2 PRO 109 far 0 71 0 - 8.5-25.1 HB2 LEU 62 - HD2 PRO 409 far 0 89 0 - 9.4-48.1 QB ARG 48 - HD2 PRO 409 far 0 95 0 - 10.0-31.3 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 2 out of 15 assignments used, quality = 0.98: QD2 LEU 118 + HD3 PRO 109 OK 94 100 95 99 3.5-5.2 3939/1.8=57, ~3940=46...(19) QD1 LEU 118 + HD3 PRO 109 OK 70 83 85 99 3.0-5.8 3940/1.8=62, ~3939=38...(19) QG1 VAL 77 - HD3 PRO 109 far 5 98 5 - 4.8-27.2 QD1 LEU 93 - HD3 PRO 109 far 4 76 5 - 4.5-8.8 QG1 VAL 88 - HD3 PRO 109 far 2 100 3 - 5.2-15.8 QD2 LEU 86 - HD3 PRO 109 far 2 78 3 - 5.0-13.3 QG1 VAL 77 - HD3 PRO 409 far 0 98 0 - 5.6-24.5 QG2 VAL 77 - HD3 PRO 409 far 0 68 0 - 5.6-22.7 QG2 VAL 77 - HD3 PRO 109 far 0 68 0 - 5.6-24.9 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 6.6-11.9 QD2 LEU 86 - HD3 PRO 409 far 0 78 0 - 7.6-20.3 QG1 VAL 88 - HD3 PRO 409 far 0 100 0 - 9.4-22.8 QG2 ILE 100 - HD3 PRO 409 far 0 96 0 - 10.0-27.5 Violated in 13 structures by 0.24 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 2.7-5.7 1686/1.8=90, 3686/3.0=83...(18) HG LEU 62 - HD3 PRO 109 far 0 87 0 - 7.5-20.5 HG LEU 62 - HD3 PRO 409 far 0 87 0 - 9.6-49.1 Violated in 1 structures by 0.04 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 2 out of 11 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 23 100 28 85 4.1-7.1 3856/3.6=45, 3680/2.3=29...(8) QB GLU 85 - HD3 PRO 109 far 14 93 15 - 3.8-15.2 QB PRO 75 - HD3 PRO 109 far 12 83 15 - 5.0-23.2 QB GLN 105 - HD3 PRO 109 far 7 93 8 - 5.2-8.5 QB PRO 75 - HD3 PRO 409 far 4 83 5 - 4.1-28.3 QB GLU 85 - HD3 PRO 409 far 0 93 0 - 5.5-32.4 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 6.2-12.1 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 6.5-8.3 QB GLU 114 - HD3 PRO 409 far 0 100 0 - 8.8-34.4 QB GLU 67 - HD3 PRO 409 far 0 95 0 - 9.3-32.7 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 74 - HD3 PRO 109 far 0 99 0 - 5.6-25.8 HA ARG 74 - HD3 PRO 409 far 0 99 0 - 6.2-47.4 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 6.6-10.7 HA ALA 102 - HD3 PRO 109 far 0 99 0 - 8.0-12.5 HA PRO 98 - HD3 PRO 409 far 0 78 0 - 8.5-58.7 HD2 PRO 112 - HD3 PRO 409 far 0 99 0 - 9.1-46.1 Violated in 20 structures by 2.84 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 2.9-5.9 1686=93, 3686/3.0=84...(16) HG LEU 62 - HD2 PRO 109 far 0 87 0 - 8.3-20.4 HG LEU 62 - HD2 PRO 409 far 0 87 0 - 8.5-49.3 Violated in 1 structures by 0.04 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 15 assignments used, quality = 0.96: QD2 LEU 118 + HD2 PRO 109 OK 87 100 88 99 3.4-5.7 2.1/3940=53, 3939=47...(18) QD1 LEU 118 + HD2 PRO 109 OK 66 83 80 99 2.9-6.2 3940=63, 2.1/3939=41...(18) QD1 LEU 93 - HD2 PRO 109 far 9 76 13 - 3.8-9.6 QG1 VAL 88 - HD2 PRO 109 far 5 100 5 - 4.6-15.7 QD2 LEU 86 - HD2 PRO 109 far 2 78 3 - 3.5-13.5 QG2 VAL 77 - HD2 PRO 409 far 0 68 0 - 5.2-22.6 QG2 VAL 77 - HD2 PRO 109 far 0 68 0 - 5.4-24.1 QG1 VAL 77 - HD2 PRO 109 far 0 98 0 - 5.4-26.4 QG1 VAL 77 - HD2 PRO 409 far 0 98 0 - 5.7-24.6 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 6.6-12.4 QD2 LEU 86 - HD2 PRO 409 far 0 78 0 - 7.1-20.4 QG1 VAL 88 - HD2 PRO 409 far 0 100 0 - 8.2-23.0 QG2 ILE 100 - HD2 PRO 409 far 0 96 0 - 9.7-27.9 Violated in 14 structures by 0.28 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 10 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HD2 PRO 109 far 14 93 15 - 2.2-14.8 QB GLU 114 - HD2 PRO 109 far 10 100 10 - 4.8-7.0 QB PRO 75 - HD2 PRO 409 far 8 83 10 - 2.9-29.7 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.2-8.5 QB GLU 85 - HD2 PRO 409 far 0 93 0 - 5.2-32.5 QB PRO 75 - HD2 PRO 109 far 0 83 0 - 5.3-22.8 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 5.8-8.4 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 7.3-12.3 QB GLU 114 - HD2 PRO 409 far 0 100 0 - 9.0-34.4 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 HA ARG 70 - HD2 PRO 409 far 0 85 0 - 7.2-46.2 HA ARG 70 - HD2 PRO 109 far 0 85 0 - 8.3-22.4 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 3 assignments used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HA MET 83 - HD3 PRO 409 far 0 100 0 - 7.8-43.0 HA MET 83 - HD3 PRO 109 far 0 100 0 - 8.2-17.8 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: HA ARG 74 - HD2 PRO 409 far 0 99 0 - 5.3-47.1 HA ARG 74 - HD2 PRO 109 far 0 99 0 - 5.8-25.0 HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 6.8-10.6 HA ALA 102 - HD2 PRO 109 far 0 99 0 - 8.3-12.6 HD2 PRO 112 - HD2 PRO 409 far 0 99 0 - 9.2-46.1 HA PRO 98 - HD2 PRO 409 far 0 78 0 - 9.8-59.0 Violated in 20 structures by 3.18 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 13 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 56 100 70 81 2.0-6.1 3856/3.8=29, 477/2.3=21...(11) QB GLU 85 - HG3 PRO 109 far 12 93 13 - 3.0-14.8 QB PRO 75 - HG3 PRO 409 far 2 83 3 - 4.1-28.3 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 5.2-7.5 QB GLU 85 - HG3 PRO 409 far 0 93 0 - 5.5-32.8 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 6.1-9.9 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 6.2-10.3 QB PRO 75 - HG3 PRO 109 far 0 83 0 - 6.8-24.8 QB GLU 114 - HG3 PRO 409 far 0 100 0 - 7.8-35.0 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 8.6-23.8 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 8.8-38.0 QB GLU 67 - HG3 PRO 109 far 0 95 0 - 10.0-23.2 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 2 out of 17 assignments used, quality = 0.99: QD2 LEU 118 + HG3 PRO 109 OK 96 100 98 99 2.4-4.7 3689/2.3=49, 3939/2.3=46...(19) QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 99 2.6-4.8 3940/2.3=50, 3924/3.8=30...(19) QD1 LEU 93 - HG3 PRO 109 poor 17 76 23 - 4.4-9.1 QD2 LEU 86 - HG3 PRO 109 far 2 78 3 - 4.3-13.1 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 5.3-16.5 QG1 VAL 77 - HG3 PRO 109 far 0 98 0 - 5.3-26.7 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 5.5-12.3 QG2 VAL 77 - HG3 PRO 409 far 0 68 0 - 6.3-23.1 QG2 VAL 77 - HG3 PRO 109 far 0 68 0 - 6.5-24.3 QG1 VAL 77 - HG3 PRO 409 far 0 98 0 - 6.8-24.9 QG1 VAL 88 - HG3 PRO 409 far 0 100 0 - 7.5-23.0 QG2 ILE 100 - HG3 PRO 409 far 0 96 0 - 8.2-27.9 QD2 LEU 86 - HG3 PRO 409 far 0 78 0 - 8.3-20.6 QD1 LEU 93 - HG3 PRO 409 far 0 76 0 - 8.6-26.6 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.9-18.0 Violated in 4 structures by 0.02 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA SER 79 - HG3 PRO 109 far 0 71 0 - 8.8-25.4 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 9.5-56.5 HA LEU 87 - HG3 PRO 109 far 0 71 0 - 9.6-15.4 HB2 SER 79 - HG3 PRO 109 far 0 71 0 - 9.9-25.9 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 3 assignments used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HA MET 83 - HG3 PRO 109 far 0 100 0 - 8.0-17.3 HA MET 83 - HG3 PRO 409 far 0 100 0 - 9.0-43.5 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 HA ARG 70 - HG3 PRO 109 far 0 85 0 - 8.0-23.6 HA ARG 70 - HG3 PRO 409 far 0 85 0 - 9.3-47.0 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 = 0.99: QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 99 1.8-4.6 3689/1.8=58, 3939/3.0=43...(18) QD1 LEU 118 + HB3 PRO 109 OK 58 65 90 98 1.8-5.4 3940/3.0=36, 3924/2.3=36...(16) QD2 LEU 86 - HB3 PRO 109 far 2 92 3 - 3.9-14.9 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 5.4-13.1 QG1 VAL 77 - HB3 PRO 109 far 0 100 0 - 6.1-28.4 QG2 VAL 77 - HB3 PRO 409 far 0 85 0 - 6.5-24.8 QG1 VAL 77 - HB3 PRO 409 far 0 100 0 - 6.7-26.6 QG2 VAL 77 - HB3 PRO 109 far 0 85 0 - 6.7-26.1 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 6.8-18.5 QG1 VAL 88 - HB3 PRO 409 far 0 100 0 - 8.0-22.2 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 8.2-14.4 QG2 ILE 100 - HB3 PRO 409 far 0 100 0 - 8.5-27.1 Violated in 5 structures by 0.08 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 2.2-4.0 1684/1.8=70, 1682/2.3=61...(18) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 7.1-23.7 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 8.8-51.4 QB ALA 115 - HB3 PRO 409 far 0 99 0 - 9.4-24.4 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 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 126 - HB3 PRO 109 far 0 65 0 - 8.8-24.6 HA PRO 109 - HB3 PRO 409 far 0 100 0 - 10.0-53.1 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 7 assignments used, quality = 0.00: QD ARG 74 - HB3 PRO 409 far 0 97 0 - 6.7-34.9 HD3 PRO 75 - HB3 PRO 409 far 0 65 0 - 7.0-47.5 HD2 ARG 70 - HB3 PRO 409 far 0 76 0 - 7.1-51.4 HD2 ARG 70 - HB3 PRO 109 far 0 76 0 - 7.1-28.0 QD ARG 74 - HB3 PRO 109 far 0 97 0 - 7.2-27.4 HD3 PRO 75 - HB3 PRO 109 far 0 65 0 - 7.3-27.6 HA LEU 73 - HB3 PRO 409 far 0 57 0 - 9.8-46.4 Violated in 20 structures by 3.56 A. Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 19 assignments used, quality = 0.92: QD2 LEU 118 + HB2 PRO 109 OK 85 97 93 94 1.9-4.6 3685/1.8=29, 3939/3.0=26...(21) QD1 LEU 118 + HB2 PRO 109 OK 46 65 78 90 1.9-5.3 3940/3.0=23, 3924/2.3=22...(17) QD2 LEU 86 - HB2 PRO 109 far 2 92 3 - 4.4-15.3 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 5.2-18.0 QG1 VAL 77 - HB2 PRO 109 far 0 100 0 - 5.6-28.7 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 5.8-12.6 QG1 VAL 77 - HB2 PRO 409 far 0 100 0 - 6.2-26.7 QG2 VAL 77 - HB2 PRO 409 far 0 85 0 - 6.3-24.9 QG2 VAL 77 - HB2 PRO 109 far 0 85 0 - 6.4-26.4 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 6.6-17.8 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 7.3-17.9 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 8.5-13.9 QG2 ILE 100 - HB2 PRO 409 far 0 100 0 - 9.2-27.4 QG1 VAL 88 - HB2 PRO 409 far 0 100 0 - 9.2-22.5 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 9.5-14.5 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.6-20.7 QD2 LEU 86 - HB2 PRO 409 far 0 92 0 - 9.8-20.0 Violated in 10 structures by 0.26 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 14 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 2 95 3 - 4.6-10.4 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 5.3-7.2 HB2 LEU 86 - HB2 PRO 109 far 0 71 0 - 5.9-17.5 HG LEU 84 - HB2 PRO 409 far 0 60 0 - 6.8-45.4 HG LEU 86 - HB2 PRO 109 far 0 90 0 - 6.9-18.8 HG LEU 84 - HB2 PRO 109 far 0 60 0 - 7.0-24.6 HB ILE 100 - HB2 PRO 109 far 0 71 0 - 8.2-16.2 HB3 ARG 74 - HB2 PRO 409 far 0 99 0 - 8.3-50.7 QE MET 83 - HB2 PRO 409 far 0 90 0 - 8.7-20.2 QE MET 83 - HB2 PRO 109 far 0 90 0 - 8.7-19.7 HG2 ARG 78 - HB2 PRO 109 far 0 81 0 - 8.8-30.4 HG2 ARG 78 - HB2 PRO 409 far 0 81 0 - 9.2-46.5 QB ARG 48 - HB2 PRO 109 far 0 99 0 - 9.4-19.9 HB3 ARG 74 - HB2 PRO 109 far 0 99 0 - 9.7-29.0 Violated in 20 structures by 2.60 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 9 68 13 - 5.5-9.1 HA LEU 86 - HB3 PRO 109 far 4 73 5 - 5.4-17.6 HA GLU 76 - HB3 PRO 409 far 3 65 5 - 6.1-49.7 HA ARG 103 - HB3 PRO 109 far 0 90 0 - 7.7-13.2 HA GLU 76 - HB3 PRO 109 far 0 65 0 - 8.7-32.2 Violated in 20 structures by 1.96 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 LEU 118 - HB3 PRO 126 far 0 78 0 - 5.5-17.9 HA LEU 118 - HB2 PRO 109 far 0 83 0 - 6.2-8.8 HA GLU 76 - HB2 PRO 409 far 0 81 0 - 6.7-49.8 HA LEU 86 - HB2 PRO 109 far 0 87 0 - 6.8-18.4 HA ARG 103 - HB2 PRO 109 far 0 97 0 - 6.9-12.5 HA GLU 99 - HB3 PRO 126 far 0 76 0 - 7.9-21.2 HA GLU 76 - HB2 PRO 109 far 0 81 0 - 7.9-32.3 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 9.0-20.1 HA PRO 98 - HB2 PRO 409 far 0 97 0 - 9.3-58.5 HA PRO 98 - HB3 PRO 126 far 0 93 0 - 9.7-22.3 Violated in 20 structures by 2.82 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 100 2.2-3.5 560=93, 1255/2.3=43...(13) H GLU 113 - HA PRO 109 far 0 100 0 - 6.1-9.2 H GLU 113 - HA PRO 409 far 0 100 0 - 6.2-51.0 Violated in 2 structures by 0.02 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.89: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.7-4.5 4.3=100 H GLU 113 + HB3 PRO 109 OK 30 98 40 76 5.9-7.9 564/3701=58...(4) H GLU 113 - HB3 PRO 409 far 0 98 0 - 7.3-49.9 H VAL 88 - HB3 PRO 109 far 0 78 0 - 8.1-19.8 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 3 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.2-4.7 4.3=100 H GLU 113 - HB2 PRO 109 far 5 100 5 - 5.2-9.5 H GLU 113 - HB2 PRO 409 far 0 100 0 - 7.3-49.9 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.87: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 2.5-6.2 3704/2.3=91, 3701/2.3=80...(19) H VAL 104 + HG3 PRO 109 OK 38 100 40 96 4.8-10.0 3699/1.8=87, ~3597=21...(11) H GLY 128 - HG3 PRO 109 far 0 60 0 - 8.2-23.8 H ARG 70 - HG3 PRO 109 far 0 99 0 - 8.9-22.8 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.8-11.2 H LEU 73 - HG3 PRO 109 far 0 76 0 - 9.8-23.3 Violated in 0 structures by 0.00 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 1 out of 14 assignments used, quality = 0.35: H VAL 104 + HG2 PRO 109 OK 35 97 53 68 4.3-9.3 3.3/3595=21, 3698/1.8=21...(10) H ARG 124 - HG3 PRO 97 far 0 69 0 - 6.1-13.3 H VAL 104 - HG3 PRO 97 far 0 95 0 - 6.3-9.4 H GLU 41 - HG3 PRO 398 far 0 89 0 - 6.8-58.1 H VAL 104 - HG3 PRO 397 far 0 95 0 - 6.9-64.3 H ARG 124 - HG3 PRO 398 far 0 67 0 - 7.2-75.6 H GLY 121 - HG3 PRO 97 far 0 95 0 - 7.3-14.2 H VAL 104 - HG3 PRO 398 far 0 93 0 - 7.8-69.8 H GLY 121 - HG3 PRO 397 far 0 95 0 - 8.0-65.8 H ARG 124 - HG3 PRO 397 far 0 69 0 - 8.1-70.1 H GLY 121 - HG2 PRO 109 far 0 97 0 - 9.2-12.5 H ARG 124 - HG3 PRO 98 far 0 67 0 - 9.6-17.0 H VAL 104 - HG3 PRO 98 far 0 93 0 - 9.6-12.0 H GLU 41 - HG3 PRO 397 far 0 92 0 - 10.0-52.6 Violated in 18 structures by 1.59 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-4.3 1261=100, 553/2.3=92...(14) H GLN 107 + HB3 PRO 109 OK 55 100 55 100 5.3-8.3 1234/1.8=97, 529/3.0=78...(6) HE21 GLN 107 - HB3 PRO 109 poor 18 65 43 65 2.8-10.1 ~1243=23, 1238/1.8=20...(6) H SER 111 - HB3 PRO 409 far 0 100 0 - 8.4-51.3 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-4.4 3704/1.8=93, 3.1/3686=69...(21) H VAL 104 - HB3 PRO 109 far 0 99 0 - 6.2-11.8 H GLY 128 - HB3 PRO 109 far 0 83 0 - 6.3-24.0 H GLY 121 - HB3 PRO 109 far 0 99 0 - 8.4-11.6 H ALA 115 - HB3 PRO 409 far 0 95 0 - 8.9-50.4 H ARG 70 - HB3 PRO 409 far 0 100 0 - 9.8-48.4 H ARG 70 - HB3 PRO 109 far 0 100 0 - 9.8-25.0 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 3 out of 5 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 2.6-5.2 1261/1.8=97, 553/2.3=92...(11) H GLN 107 + HB2 PRO 109 OK 70 100 70 100 4.1-7.6 1234=90, 529/3.0=77...(11) HE21 GLN 107 + HB2 PRO 109 OK 38 65 70 82 2.0-8.8 6.9/1234=32, 1.7/1243=28...(10) HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 8.2-24.6 H SER 111 - HB2 PRO 409 far 0 100 0 - 9.6-51.2 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 = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-4.4 3704/1.8=93, 3.1/3686=69...(21) H VAL 104 - HB3 PRO 109 far 0 99 0 - 6.2-11.8 H GLY 128 - HB3 PRO 109 far 0 83 0 - 6.3-24.0 H GLY 121 - HB3 PRO 109 far 0 99 0 - 8.4-11.6 H ALA 115 - HB3 PRO 409 far 0 95 0 - 8.9-50.4 H ARG 70 - HB3 PRO 409 far 0 100 0 - 9.8-48.4 H ARG 70 - HB3 PRO 109 far 0 100 0 - 9.8-25.0 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 8 assignments used, quality = 0.66: H ALA 115 + HB2 PRO 109 OK 66 95 70 99 2.1-6.0 1283/1.8=55, 573/2.3=46...(19) H GLY 128 - HB3 PRO 126 far 12 78 15 - 4.2-8.0 H VAL 104 - HB2 PRO 109 far 0 99 0 - 5.8-11.4 H GLY 128 - HB2 PRO 109 far 0 83 0 - 6.3-24.0 H GLY 121 - HB3 PRO 126 far 0 97 0 - 7.4-15.8 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.6-11.4 H ARG 70 - HB2 PRO 409 far 0 100 0 - 9.4-48.5 H ALA 115 - HB2 PRO 409 far 0 95 0 - 9.5-50.4 Violated in 19 structures by 1.18 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 7 assignments used, quality = 1.00: H ARG 108 + HD2 PRO 109 OK 100 100 100 100 1.9-4.1 4.8=84, 3709/1.8=72...(9) H LEU 84 - HD2 PRO 409 far 3 57 5 - 5.0-44.9 H LEU 84 - HD2 PRO 109 far 0 57 0 - 6.2-19.4 H ARG 78 - HD2 PRO 409 far 0 98 0 - 6.4-44.9 H ARG 78 - HD2 PRO 109 far 0 98 0 - 6.7-27.1 H LEU 73 - HD2 PRO 409 far 0 68 0 - 8.6-46.2 H LEU 73 - HD2 PRO 109 far 0 68 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 2.6-4.8 529/1.8=98, 1234/3.0=96...(8) H SER 111 + HD2 PRO 109 OK 94 95 100 100 3.6-5.9 1261/3.0=88, 553/3.6=82...(10) HE21 GLN 107 + HD2 PRO 109 OK 58 85 88 78 1.8-7.7 1240/3939=27...(6) Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 1.8-4.7 529=97, 1234/3.0=96...(11) H SER 111 + HD3 PRO 109 OK 94 95 100 100 3.6-6.1 1261/3.0=88, 553/3.6=82...(13) HE21 GLN 107 + HD3 PRO 109 OK 77 85 98 93 3.1-6.8 4.0/3616=51, 6.9/529=40...(10) Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 7 assignments used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 1.5-4.0 4.8=100 H LEU 84 - HD3 PRO 409 far 1 57 3 - 6.2-44.6 H LEU 84 - HD3 PRO 109 far 0 57 0 - 6.7-20.1 H ARG 78 - HD3 PRO 109 far 0 98 0 - 7.2-28.0 H ARG 78 - HD3 PRO 409 far 0 98 0 - 7.6-45.1 H LEU 73 - HD3 PRO 109 far 0 68 0 - 9.5-23.0 H LEU 73 - HD3 PRO 409 far 0 68 0 - 9.5-46.1 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 5 assignments used, quality = 0.98: HA PRO 109 + HA2 GLY 110 OK 98 100 100 98 4.3-4.7 3693/2.9=78, 553/3.5=54...(8) HB2 SER 79 - HA2 GLY 110 far 0 95 0 - 6.2-29.8 HA SER 79 - HA2 GLY 110 far 0 95 0 - 7.9-29.5 HA PRO 109 - HA2 GLY 410 far 0 100 0 - 8.9-55.8 HB2 SER 79 - HA2 GLY 410 far 0 95 0 - 9.0-44.2 Violated in 20 structures by 0.21 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 15 assignments used, quality = 0.92: QB GLU 114 + HA2 GLY 110 OK 89 89 100 100 2.1-6.0 1260/3.5=86, 1254/2.9=86...(12) HG2 PRO 109 + HA2 GLY 110 OK 26 98 28 98 4.6-7.4 3.8/3711=76, 2.3/3714=64...(5) QB GLU 85 - HA2 GLY 110 poor 18 68 33 82 2.8-19.6 3041/3.5=54, 3043/2.9=54...(4) QB PRO 75 - HA2 GLY 410 far 10 99 10 - 2.5-32.4 QB PRO 75 - HA2 GLY 110 far 5 99 5 - 4.7-27.6 QB GLU 114 - HA2 GLY 410 far 4 89 5 - 6.0-39.2 QB GLU 85 - HA2 GLY 410 far 3 68 5 - 5.2-28.2 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 6.9-9.9 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 7.9-13.1 QB GLU 67 - HA2 GLY 110 far 0 71 0 - 8.1-27.3 QB GLN 59 - HA2 GLY 410 far 0 95 0 - 8.9-38.0 QB GLN 59 - HA2 GLY 110 far 0 95 0 - 9.4-28.6 HG2 PRO 109 - HA2 GLY 410 far 0 98 0 - 9.5-52.2 HB2 PRO 112 - HA2 GLY 410 far 0 100 0 - 9.7-48.7 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.7-14.2 Violated in 1 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 8 assignments used, quality = 0.27: QD1 LEU 89 + HA2 GLY 110 OK 27 93 30 98 4.4-20.7 3715/1.8=77, 1264/3.5=72...(4) QD1 LEU 89 - HA2 GLY 410 far 5 93 5 - 3.8-22.6 ?HB3 LEU 73 - HA2 GLY 110 far 2 98 3 - 6.2-26.8 HG LEU 73 - HA2 GLY 110 far 2 97 3 - 5.9-25.0 HG LEU 73 - HA2 GLY 410 far 0 97 0 - 7.0-47.7 QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 7.4-16.0 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 9.5-21.9 Violated in 19 structures by 6.30 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 7 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.3-6.0 2.3/3711=96, 1261/3.5=87...(10) HB3 GLU 113 - HA2 GLY 110 poor 13 65 63 32 4.0-10.7 4.6/571=18, 3739/3722=12 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 7.4-9.4 HB2 LYS 80 - HA2 GLY 110 far 0 87 0 - 7.9-25.0 HB3 PRO 109 - HA2 GLY 410 far 0 100 0 - 8.2-54.5 HB3 GLU 113 - HA2 GLY 410 far 0 65 0 - 8.5-54.7 HB3 PRO 112 - HA2 GLY 410 far 0 89 0 - 8.6-48.2 Violated in 3 structures by 0.05 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.30: QD1 LEU 89 + HA3 GLY 110 OK 30 93 33 98 3.2-20.4 3713/1.8=81, 1264/3.5=74 ?HB3 LEU 73 - HA3 GLY 110 far 15 98 15 - 4.9-26.1 QD1 LEU 89 - HA3 GLY 410 far 5 93 5 - 2.9-21.7 QD2 LEU 93 - HA3 GLY 110 far 2 100 3 - 6.0-15.8 HG LEU 73 - HA3 GLY 110 far 2 97 3 - 6.0-24.2 HG LEU 73 - HA3 GLY 410 far 0 97 0 - 8.1-47.2 QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 8.1-21.1 Violated in 18 structures by 5.98 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 3 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.0-3.5 3.5=100 H SER 111 - HA2 GLY 410 far 0 99 0 - 6.5-53.8 H GLN 107 - HA2 GLY 110 far 0 92 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.3-3.0 2.9=100 H GLU 113 - HA2 GLY 110 far 7 99 8 - 3.7-8.8 H GLU 113 - HA2 GLY 410 far 0 99 0 - 7.7-52.3 H GLY 110 - HA2 GLY 410 far 0 100 0 - 7.9-56.2 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 3 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.9-3.5 3.5=100 H SER 111 - HA3 GLY 410 far 0 99 0 - 7.9-53.6 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.0-11.0 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 2.3-2.7 2.9=100 H GLU 113 - HA3 GLY 110 far 7 100 8 - 3.5-8.9 H VAL 88 - HA3 GLY 110 far 0 60 0 - 5.5-22.2 H VAL 88 - HA3 GLY 410 far 0 60 0 - 8.7-44.1 H GLY 110 - HA3 GLY 410 far 0 96 0 - 9.1-55.9 H GLU 113 - HA3 GLY 410 far 0 100 0 - 9.3-51.8 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 7 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 poor 18 60 30 - 4.3-5.9 HB2 SER 111 - HB3 SER 411 far 3 100 3 - 4.7-50.2 HA ARG 108 - HB3 SER 111 far 0 99 0 - 5.7-10.3 HA3 GLY 110 - HB3 SER 411 far 0 60 0 - 5.9-52.8 HA GLN 107 - HB3 SER 111 far 0 87 0 - 7.9-12.7 HA ARG 108 - HB3 SER 411 far 0 99 0 - 8.5-48.1 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 4 assignments used, quality = 0.52: HA2 GLY 110 + HB3 SER 111 OK 52 76 93 74 3.9-5.4 3.5/557=33, 3728/1.8=23...(7) HA2 GLY 110 - HB3 SER 411 far 4 76 5 - 4.2-53.2 HA GLU 81 - HB3 SER 111 far 2 98 3 - 5.0-22.9 QA GLY 128 - HB3 SER 111 far 0 100 0 - 9.7-26.4 Violated in 20 structures by 0.91 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 - 7.1-48.2 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 3 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 3.3-4.0 4.1=100 H SER 111 - HB3 SER 411 far 5 100 5 - 5.5-49.9 H GLN 107 - HB3 SER 111 far 0 99 0 - 9.4-12.6 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 2.2-4.6 550/1.8=93, 545/3.0=66...(11) H GLY 110 + HB3 SER 111 OK 61 96 65 99 4.9-6.6 2.9/3722=80, 537/4.1=70...(8) H VAL 88 - HB3 SER 111 far 6 60 10 - 4.7-20.6 H VAL 88 - HB3 SER 411 far 2 60 3 - 5.8-43.9 H GLY 110 - HB3 SER 411 far 0 96 0 - 6.2-52.3 H GLU 113 - HB3 SER 411 far 0 100 0 - 7.6-48.4 Violated in 1 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.3-2.8 3.0=100 HA SER 111 - HB2 SER 411 far 0 100 0 - 5.9-49.3 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 2 out of 13 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 OK 25 90 33 86 3.9-5.9 3.6/550=37, 3.6/3734=36...(8) HB3 SER 111 - HB2 SER 411 far 2 100 3 - 4.7-50.2 HD2 PRO 75 - HB2 SER 411 far 0 100 0 - 5.1-48.8 HD2 PRO 75 - HB2 SER 111 far 0 100 0 - 5.9-26.2 HA GLN 71 - HB2 SER 111 far 0 89 0 - 6.3-27.1 HA PHE 92 - HB2 SER 111 far 0 100 0 - 7.6-20.8 HA GLN 105 - HB2 SER 111 far 0 78 0 - 7.7-15.0 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 8.1-26.1 HA PRO 112 - HB2 SER 411 far 0 90 0 - 8.5-46.9 HA GLN 91 - HB2 SER 411 far 0 68 0 - 8.8-47.2 HA GLN 91 - HB2 SER 111 far 0 68 0 - 9.6-16.6 HA GLN 71 - HB2 SER 411 far 0 89 0 - 9.7-51.2 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 6 assignments used, quality = 0.72: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 1.0-4.3 1.8/3734=76, 4.6=66...(17) HA2 GLY 110 + HB2 SER 111 OK 29 90 35 93 3.8-5.9 3722/1.8=78, 3.5/554=35...(6) HA GLU 81 - HB2 SER 111 far 7 100 8 - 5.2-21.6 HA2 GLY 110 - HB2 SER 411 far 5 90 5 - 3.6-54.1 HD3 PRO 112 - HB2 SER 411 far 0 60 0 - 7.6-47.1 HA GLU 81 - HB2 SER 411 far 0 100 0 - 8.7-45.8 Violated in 0 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.3-2.8 3.0=100 HA ARG 108 - HA SER 111 poor 11 99 48 24 3.7-9.6 554/2.9=16, 561/559=5, ~1262=4 HA3 GLY 110 - HA SER 111 far 6 60 10 - 4.5-5.3 HB2 SER 111 - HA SER 411 far 0 100 0 - 5.9-49.3 HA GLN 107 - HA SER 111 far 0 87 0 - 6.4-12.3 HA3 GLY 110 - HA SER 411 far 0 60 0 - 7.5-51.9 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 12 assignments used, quality = 0.98: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.4-3.7 3.8=98, 1.8/3732=72...(19) HA2 GLY 110 + HA SER 111 OK 61 100 75 81 4.5-5.3 2.9/559=31, 3722/3.0=30...(8) HA ARG 66 - HA SER 111 poor 19 85 23 - 4.6-22.8 HA ARG 66 - HA SER 411 far 0 85 0 - 5.3-43.8 HA2 GLY 110 - HA SER 411 far 0 100 0 - 5.8-52.0 HA VAL 104 - HA SER 111 far 0 78 0 - 5.9-10.7 HA GLU 113 - HA SER 111 far 0 81 0 - 6.9-7.6 HA GLU 81 - HA SER 111 far 0 93 0 - 7.0-21.5 HA LYS 80 - HA SER 111 far 0 60 0 - 7.2-20.4 HA GLU 81 - HA SER 411 far 0 93 0 - 8.5-46.2 HD3 PRO 112 - HA SER 411 far 0 95 0 - 9.3-45.1 HD2 PRO 97 - HA SER 111 far 0 100 0 - 9.7-21.5 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 13 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 98 4.4-4.7 3.6/3732=47, 4.8=46...(12) HD2 PRO 75 - HA SER 111 lone 6 97 40 15 3.9-25.5 557/2.9=6, 2691/3729=5 HD2 PRO 75 - HA SER 411 far 5 97 5 - 4.1-46.8 HA GLN 105 - HA SER 111 far 0 92 0 - 6.1-13.2 HB3 SER 111 - HA SER 411 far 0 100 0 - 7.1-48.2 HA PHE 92 - HA SER 111 far 0 100 0 - 7.3-18.8 HA GLN 71 - HA SER 111 far 0 97 0 - 7.7-25.3 HB3 SER 79 - HA SER 111 far 0 99 0 - 7.9-26.2 HA ILE 100 - HA SER 111 far 0 78 0 - 9.2-17.6 HA PHE 92 - HA SER 411 far 0 100 0 - 9.4-48.1 HA GLN 91 - HA SER 411 far 0 85 0 - 9.8-47.7 HA GLN 71 - HA SER 411 far 0 97 0 - 9.9-49.3 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.5-3.7 3.8=87, 3733/3.0=47...(18) HA ARG 74 - HA SER 111 lone 8 100 45 17 3.9-25.5 ~2674=15, 3.8/3731=1 HA ARG 74 - HA SER 411 far 0 100 0 - 6.0-47.3 HD2 PRO 112 - HA SER 411 far 0 100 0 - 8.8-46.3 Violated in 2 structures by 0.01 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 1.1-2.5 3763/1.8=69, 4.6=64...(16) HA ARG 74 - HB3 SER 111 far 2 99 3 - 5.3-27.6 HA ALA 63 - HB3 SER 111 far 2 73 3 - 5.2-29.5 HA ALA 63 - HB3 SER 411 far 2 73 3 - 5.4-49.9 HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 7.3-47.4 HA ARG 74 - HB3 SER 411 far 0 99 0 - 7.9-48.3 HA GLN 64 - HB3 SER 111 far 0 100 0 - 8.8-29.6 HA GLN 64 - HB3 SER 411 far 0 100 0 - 8.9-47.1 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 6 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.1-3.3 3763=87, 1.8/3762=62...(16) HA ARG 74 - HB2 SER 111 far 17 98 18 - 4.8-26.2 HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 6.3-48.4 HA ARG 74 - HB2 SER 411 far 0 98 0 - 6.6-49.3 HA GLN 64 - HB2 SER 111 far 0 81 0 - 8.9-28.5 HA GLN 64 - HB2 SER 411 far 0 81 0 - 9.3-47.9 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 3.1-4.2 4.1=100 H SER 111 - HB2 SER 411 far 5 100 5 - 4.7-51.0 H GLN 107 - HB2 SER 111 far 0 99 0 - 9.0-11.9 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 3.2-5.1 550=100, 545/3.0=61...(6) H GLY 110 + HB2 SER 111 OK 28 96 30 96 4.8-6.8 537/4.1=65, ~3722=51...(6) H VAL 88 - HB2 SER 111 far 9 60 15 - 4.0-19.5 H GLY 110 - HB2 SER 411 far 5 96 5 - 5.7-53.3 H VAL 88 - HB2 SER 411 far 0 60 0 - 6.8-43.7 H GLU 113 - HB2 SER 411 far 0 100 0 - 7.2-49.3 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 8 assignments used, quality = 0.35: QD1 LEU 89 + HA SER 111 OK 35 92 40 96 2.0-17.1 3193=76, 1264/2.9=60...(7) ?HB3 LEU 73 - HA SER 111 poor 13 98 50 27 3.7-21.8 3753/3.8=15, 3775/3.8=14 QD1 LEU 89 - HA SER 411 far 9 92 10 - 2.7-24.2 HG LEU 73 - HA SER 111 poor 8 98 25 32 3.2-19.9 3775/3.8=17, 3753/3.8=17 QD2 LEU 93 - HA SER 111 far 7 100 8 - 4.6-13.3 HG LEU 73 - HA SER 411 far 0 98 0 - 6.9-42.6 QD2 LEU 93 - HA SER 411 far 0 100 0 - 8.3-23.6 Violated in 13 structures by 4.09 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 2 out of 17 assignments used, quality = 1.00: HB2 PRO 112 + HB3 SER 111 OK 100 100 100 100 4.8-6.2 3.0/3733=87, ~3734=64...(16) QB GLU 114 + HB3 SER 111 OK 88 95 98 95 2.8-5.8 1260/4.1=82, ~572=36...(5) QB GLU 85 - HB3 SER 111 poor 15 78 30 65 3.2-17.0 3041/4.1=55...(3) HG2 PRO 109 - HB3 SER 111 far 5 100 5 - 5.9-8.8 QB PRO 75 - HB3 SER 411 far 5 96 5 - 4.9-28.9 QB PRO 75 - HB3 SER 111 far 5 96 5 - 5.8-25.6 QB GLU 114 - HB3 SER 411 far 5 95 5 - 2.6-35.8 QB GLU 67 - HB3 SER 111 lone 0 81 30 1 5.4-26.0 QB GLU 85 - HB3 SER 411 far 0 78 0 - 7.3-29.9 QB GLN 59 - HB3 SER 411 far 0 98 0 - 7.4-35.2 HG2 PRO 109 - HB3 SER 411 far 0 100 0 - 7.6-48.3 QB GLU 67 - HB3 SER 411 far 0 81 0 - 8.0-33.3 QB GLN 59 - HB3 SER 111 far 0 98 0 - 8.4-27.4 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.9-12.2 QB GLN 105 - HB3 SER 111 far 0 99 0 - 9.2-14.1 HB3 PRO 58 - HB3 SER 111 far 0 68 0 - 9.5-25.2 HB2 PRO 112 - HB3 SER 411 far 0 100 0 - 9.9-44.8 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 2 out of 11 assignments used, quality = 0.96: HB3 PRO 112 + HB3 SER 111 OK 93 93 100 100 4.4-6.0 3.0/3733=80, ~3734=56...(17) HB3 GLU 113 + HB3 SER 111 OK 33 73 85 54 3.4-6.9 4.1/3725=35...(3) HB3 PRO 109 - HB3 SER 111 poor 18 99 23 83 5.2-7.6 1261/4.1=66...(4) HB3 PRO 109 - HB3 SER 411 far 5 99 5 - 5.8-50.7 HB2 ARG 74 - HB3 SER 111 far 3 65 5 - 5.4-27.5 HB2 ARG 74 - HB3 SER 411 far 0 65 0 - 6.6-48.5 HB3 GLU 113 - HB3 SER 411 far 0 73 0 - 6.8-50.8 HB2 LYS 80 - HB3 SER 111 far 0 81 0 - 8.4-21.2 QB ALA 61 - HB3 SER 111 far 0 100 0 - 8.6-22.5 QB ALA 61 - HB3 SER 411 far 0 100 0 - 9.4-23.2 HG LEU 96 - HB3 SER 111 far 0 83 0 - 9.4-21.1 Violated in 2 structures by 0.06 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 0 out of 8 assignments used, quality = 0.00: HB3 PRO 109 - HB2 SER 111 far 16 92 18 - 4.8-7.9 QB ARG 66 - HB2 SER 411 far 15 97 15 - 2.6-31.3 QB ARG 66 - HB2 SER 111 lone 13 97 80 16 2.1-23.5 185/3762=15 HB3 PRO 109 - HB2 SER 411 far 5 92 5 - 5.7-51.6 HG LEU 96 - HB2 SER 111 far 0 100 0 - 7.9-20.7 QB ALA 61 - HB2 SER 111 far 0 78 0 - 8.3-22.0 HB2 LYS 80 - HB2 SER 111 far 0 100 0 - 8.5-20.3 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.4-22.8 Violated in 4 structures by 0.10 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 0 out of 12 assignments used, quality = 0.00: HB2 LEU 89 - HA PRO 112 far 17 100 18 - 5.0-15.8 HG3 GLU 85 - HA PRO 112 far 15 99 15 - 5.0-16.4 HG3 GLU 114 - HA PRO 112 far 12 100 13 - 5.0-8.9 HB2 LEU 89 - HA PRO 412 far 10 100 10 - 5.3-51.8 HG3 GLU 85 - HA PRO 412 far 0 99 0 - 6.6-52.4 HB VAL 119 - HA PRO 112 far 0 100 0 - 7.0-9.5 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 7.3-22.2 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 7.7-54.4 HG3 GLU 114 - HA PRO 412 far 0 100 0 - 8.7-49.1 HB2 GLN 64 - HA PRO 112 far 0 90 0 - 8.8-24.1 HG2 PRO 97 - HA PRO 112 far 0 89 0 - 9.3-18.9 HG3 GLU 76 - HA PRO 112 far 0 89 0 - 9.7-28.9 Violated in 17 structures by 0.97 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.95: QB ALA 115 + HA PRO 112 OK 93 100 100 93 1.8-3.7 3.1/3804=41, 3.7/3805=27...(13) HG LEU 62 + HA PRO 112 OK 34 99 35 99 2.0-21.0 2.1/3745=46, 2.1/3746=41...(24) HG LEU 62 - HA PRO 412 far 5 99 5 - 4.4-50.3 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 2 out of 21 assignments used, quality = 0.94: QG1 VAL 88 + HA PRO 112 OK 90 100 90 100 2.5-16.7 3796/2.3=80, 3794/2.3=79...(19) QD2 LEU 118 + HA PRO 112 OK 39 98 68 58 4.7-7.2 1286/3804=27...(6) QD1 LEU 93 - HA PRO 112 poor 15 60 25 - 4.0-9.8 QG1 VAL 88 - HA PRO 412 far 10 100 10 - 3.8-23.9 QG2 ILE 100 - HA PRO 112 poor 8 99 25 34 4.6-12.2 1673/108=10, 2270/3745=9...(6) QD1 LEU 118 - HA PRO 112 poor 8 68 40 30 4.1-7.0 1286/3804=23, 1265/557=5...(4) QD1 LEU 93 - HA PRO 412 far 2 60 3 - 4.8-27.5 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 6.0-11.8 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 6.8-15.9 QG2 ILE 100 - HA PRO 412 far 0 99 0 - 7.3-28.6 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 7.7-13.5 QG1 VAL 77 - HA PRO 112 far 0 100 0 - 7.8-24.5 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 8.4-21.7 QG2 VAL 77 - HA PRO 112 far 0 83 0 - 8.8-22.1 QD1 ILE 100 - HA PRO 412 far 0 68 0 - 8.9-31.6 QG2 VAL 77 - HA PRO 412 far 0 83 0 - 9.2-20.8 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 9.6-25.2 QG1 VAL 77 - HA PRO 412 far 0 100 0 - 9.6-22.6 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 9.9-56.2 Violated in 3 structures by 0.14 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.28: QD1 LEU 65 + HA PRO 112 OK 28 100 30 93 3.7-16.5 3793/2.3=37...(16) QD1 LEU 84 - HA PRO 112 far 16 93 18 - 3.6-16.5 QD2 LEU 89 - HA PRO 112 poor 15 90 25 67 1.5-15.1 1680/3742=34...(6) QD2 LEU 89 - HA PRO 412 far 9 90 10 - 1.9-29.2 QD1 LEU 65 - HA PRO 412 far 5 100 5 - 3.7-23.5 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 4.9-12.2 QD1 LEU 84 - HA PRO 412 far 0 93 0 - 6.3-20.4 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 7.0-22.2 Violated in 20 structures by 3.42 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.72: QD1 LEU 62 + HA PRO 112 OK 72 85 85 100 1.5-17.3 3792/2.3=81, 3791/2.3=76...(26) QD1 LEU 62 - HA PRO 412 far 13 85 15 - 2.3-24.6 ?HB3 LEU 73 - HA PRO 112 far 2 71 3 - 5.9-20.9 Violated in 3 structures by 1.80 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.85: QD2 LEU 62 + HA PRO 112 OK 85 100 85 100 1.6-16.1 8210/2.3=87, 2.1/3745=70...(29) QD1 LEU 73 - HA PRO 112 poor 18 100 28 66 4.6-15.8 3751/2.3=20, 3749/3.8=19...(10) QD2 LEU 62 - HA PRO 412 far 15 100 15 - 2.1-24.2 QD1 LEU 73 - HA PRO 412 far 0 100 0 - 6.7-18.9 Violated in 5 structures by 1.65 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 2 out of 7 assignments used, quality = 0.89: QD2 LEU 62 + HG3 PRO 112 OK 82 100 83 100 2.0-18.3 8210/2.3=83, 2.1/3748=63...(27) QD1 LEU 73 + HG3 PRO 112 OK 37 100 40 91 1.8-16.8 3749/1.8=25...(19) QD2 LEU 62 - HG3 PRO 412 far 15 100 15 - 3.3-23.0 ?HB3 LEU 73 - HG3 PRO 112 far 7 40 18 - 4.2-21.8 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 6.8-18.2 HB3 ARG 44 - HG3 PRO 112 far 0 96 0 - 8.2-19.5 Violated in 6 structures by 1.36 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.68: QD1 LEU 62 + HG3 PRO 112 OK 68 85 80 100 2.9-19.4 3792/2.3=83, 3791/2.3=78...(22) ?HB3 LEU 73 - HG3 PRO 112 poor 14 71 20 - 4.2-21.8 QD1 LEU 62 - HG3 PRO 412 far 13 85 15 - 3.8-23.3 Violated in 13 structures by 2.26 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 2 out of 7 assignments used, quality = 0.93: QD2 LEU 62 + HG2 PRO 112 OK 82 100 83 100 3.0-17.3 8210/2.3=96, 2.1/3750=72...(28) QD1 LEU 73 + HG2 PRO 112 OK 62 100 63 99 1.8-15.4 2997/8314=73...(20) QD2 LEU 62 - HG2 PRO 412 far 15 100 15 - 3.2-22.8 ?HB3 LEU 73 - HG2 PRO 112 poor 8 40 20 - 3.2-20.1 QD1 LEU 73 - HG2 PRO 412 far 5 100 5 - 5.5-17.7 HB3 ARG 44 - HG2 PRO 112 far 0 96 0 - 8.1-18.2 Violated in 3 structures by 1.12 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 3.8-18.4 3792/2.3=91, 3791/2.3=90...(21) ?HB3 LEU 73 - HG2 PRO 112 poor 17 70 25 - 3.2-20.1 QD1 LEU 62 - HG2 PRO 412 far 14 96 15 - 3.7-23.2 Violated in 12 structures by 2.11 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 2 out of 7 assignments used, quality = 0.90: QD2 LEU 62 + HB3 PRO 112 OK 85 100 85 100 1.6-15.9 8210/1.8=94, 2.1/3791=76...(35) QD1 LEU 73 + HB3 PRO 112 OK 34 100 40 86 3.1-14.7 3749/2.3=25, 3747/2.3=23...(15) QD2 LEU 62 - HB3 PRO 412 far 15 100 15 - 2.2-24.6 QD1 LEU 73 - HB3 PRO 412 far 2 100 3 - 5.8-19.4 ?HB3 LEU 73 - HB3 PRO 112 far 2 40 5 - 4.4-19.4 HB3 ARG 44 - HB3 PRO 112 far 0 96 0 - 9.4-18.7 Violated in 3 structures by 1.16 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 9 assignments used, quality = 0.85: QD2 LEU 62 + HB2 PRO 112 OK 85 100 85 100 1.3-17.0 8210=97, 2.1/3792=70...(36) QD1 LEU 73 - HB2 PRO 112 poor 20 100 20 - 3.8-15.9 QD2 LEU 62 - HB2 PRO 412 far 15 100 15 - 1.4-24.4 QD1 LEU 73 - HB2 PRO 412 far 0 100 0 - 7.1-19.1 QD1 LEU 73 - HB3 PRO 38 far 0 87 0 - 8.1-18.4 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.7-13.2 HB3 ARG 44 - HB2 PRO 112 far 0 96 0 - 9.5-19.0 Violated in 3 structures by 1.82 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 3 out of 8 assignments used, quality = 0.70: HG LEU 73 + HD3 PRO 112 OK 49 100 58 85 3.3-18.5 3775/1.8=38...(13) ?HB3 LEU 73 + HD3 PRO 112 OK 26 98 53 50 2.8-20.4 3775/1.8=22, 3737/3.8=20...(4) QD1 LEU 89 + HD3 PRO 112 OK 22 68 40 82 2.3-16.1 1264/4.8=52, 3193/3.8=42...(6) QD1 LEU 89 - HD3 PRO 412 far 7 68 10 - 3.6-25.6 QD2 LEU 93 - HD3 PRO 112 poor 5 99 25 21 4.1-13.0 3278/3.6=8, 3266/8248=7...(4) HG LEU 73 - HD3 PRO 412 far 2 100 3 - 5.7-41.4 ?HB3 LEU 73 - HD3 PRO 412 far 2 98 3 - 6.0-43.3 QD2 LEU 93 - HD3 PRO 412 far 0 99 0 - 7.9-24.9 Violated in 5 structures by 0.66 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 2 out of 10 assignments used, quality = 0.77: HB3 LEU 62 + HD3 PRO 112 OK 59 78 75 100 4.5-23.1 3774/1.8=50, ~3748=49...(25) HB3 LEU 65 + HD3 PRO 112 OK 44 95 48 98 3.8-20.2 3787/2.3=52, ~3793=35...(18) HB3 LEU 89 - HD3 PRO 112 poor 19 100 30 63 1.7-16.8 2999/8248=32...(6) HB3 LEU 62 - HD3 PRO 412 far 12 78 15 - 4.7-45.0 HB3 LEU 65 - HD3 PRO 412 far 9 95 10 - 4.7-44.2 ?HB3 LEU 73 - HD3 PRO 412 far 8 84 10 - 6.0-43.3 HB3 LEU 86 - HD3 PRO 112 far 7 100 8 - 5.9-11.9 HB3 LEU 89 - HD3 PRO 412 far 5 100 5 - 2.8-49.2 ?HB3 LEU 73 - HD3 PRO 112 lone 3 84 55 7 2.8-20.4 853/3753=3, 3774/1.8=2 HB3 LEU 86 - HD3 PRO 412 far 0 100 0 - 9.9-44.9 Violated in 10 structures by 2.05 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 54 99 63 87 2.1-21.0 ~8314=56, 2.5/8248=34...(10) HG LEU 87 + HD3 PRO 112 OK 28 87 45 73 3.0-16.5 2.1/8226=35, 2.1/8273=14...(10) HG LEU 84 - HD3 PRO 412 far 5 99 5 - 4.3-43.6 HG LEU 87 - HD3 PRO 412 far 2 87 3 - 5.3-42.9 HB3 ARG 74 - HD3 PRO 412 far 0 60 0 - 6.9-46.1 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 7.1-18.0 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.1-13.6 HB3 ARG 74 - HD3 PRO 112 far 0 60 0 - 7.3-24.0 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 8.4-46.0 HG LEU 86 - HD3 PRO 412 far 0 81 0 - 8.8-44.2 HB ILE 100 - HD3 PRO 112 far 0 96 0 - 9.9-17.6 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 11 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB2 ARG 74 - HD3 PRO 412 far 4 78 5 - 5.4-45.5 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.1-7.4 HB2 ARG 74 - HD3 PRO 112 far 0 78 0 - 6.4-24.0 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.7-8.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.5-20.3 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 7.8-24.5 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 8.2-18.8 HB3 PRO 109 - HD3 PRO 412 far 0 95 0 - 8.6-47.6 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 9.2-18.4 HB3 GLU 113 - HD3 PRO 412 far 0 85 0 - 9.7-47.6 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.98: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HB3 CYS 69 + HD3 PRO 112 OK 27 87 53 60 2.9-19.3 2541=21, 1.8/2546=18...(8) HB3 CYS 69 - HD3 PRO 412 far 7 87 8 - 4.2-41.0 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 8.9-26.4 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 85 - HD3 PRO 112 poor 15 60 25 - 1.8-17.7 HB2 LEU 89 - HD3 PRO 112 far 6 78 8 - 2.9-17.3 QB GLN 107 - HD3 PRO 112 far 5 97 5 - 5.3-12.3 HG3 GLU 114 - HD3 PRO 112 far 4 87 5 - 5.4-9.3 HB2 LEU 89 - HD3 PRO 412 far 4 78 5 - 4.5-49.2 HG3 GLU 114 - HD3 PRO 412 far 0 87 0 - 7.6-49.2 HG3 GLU 76 - HD3 PRO 112 far 0 100 0 - 8.6-28.6 HG3 GLU 85 - HD3 PRO 412 far 0 60 0 - 8.8-49.6 HB2 GLN 64 - HD3 PRO 112 far 0 100 0 - 8.8-24.6 HB2 GLN 64 - HD3 PRO 412 far 0 100 0 - 9.3-44.8 Violated in 17 structures by 1.39 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 68 - HD3 PRO 112 far 0 97 0 - 8.0-21.8 HB2 GLN 101 - HD3 PRO 112 far 0 99 0 - 8.6-18.8 HB3 PRO 58 - HD3 PRO 412 far 0 73 0 - 8.7-51.2 HB3 PRO 58 - HD3 PRO 112 far 0 73 0 - 8.7-22.7 HG LEU 68 - HD3 PRO 412 far 0 97 0 - 9.0-41.6 HG3 GLN 101 - HD3 PRO 112 far 0 100 0 - 9.8-18.5 Violated in 20 structures by 4.46 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 2 out of 12 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 OK 39 97 68 59 2.0-23.8 3782/2.3=17, 3780/2.3=16...(13) HA ARG 66 - HD2 PRO 412 far 10 97 10 - 3.4-43.2 HA2 GLY 110 - HD2 PRO 112 far 7 98 8 - 4.0-6.8 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 5.3-24.3 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.3-5.6 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 5.4-44.9 HA2 GLY 110 - HD2 PRO 412 far 0 98 0 - 5.7-51.4 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 5.8-20.9 HA VAL 104 - HD2 PRO 112 far 0 95 0 - 7.6-12.1 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 8.1-19.4 HA3 GLY 94 - HD2 PRO 412 far 0 78 0 - 9.1-53.8 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 5 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 5 100 5 - 5.0-23.9 HA ARG 74 - HD3 PRO 412 far 0 100 0 - 7.2-45.3 HA GLN 64 - HD3 PRO 112 far 0 93 0 - 8.3-26.6 HA GLN 64 - HD3 PRO 412 far 0 93 0 - 8.6-43.9 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 7 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 1.0-4.3 4.6=90, 3734/1.8=86...(18) HA ARG 108 - HD3 PRO 112 far 11 92 13 - 5.5-11.8 HA3 GLY 110 - HD3 PRO 112 far 2 83 3 - 5.8-7.3 HA GLN 107 - HD3 PRO 112 far 0 65 0 - 7.0-14.2 HA3 GLY 110 - HD3 PRO 412 far 0 83 0 - 7.1-49.7 HB2 SER 111 - HD3 PRO 412 far 0 98 0 - 7.6-47.1 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 9.7-26.0 Violated in 1 structures by 0.00 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 1.1-3.3 3734=99, 1.8/3733=80...(16) HA3 GLY 110 - HD2 PRO 112 far 5 65 8 - 4.3-7.0 HB2 SER 111 - HD2 PRO 412 far 0 100 0 - 6.3-48.4 HA ARG 108 - HD2 PRO 112 far 0 99 0 - 6.5-11.6 HA3 GLY 110 - HD2 PRO 412 far 0 65 0 - 7.5-51.0 HA GLN 107 - HD2 PRO 112 far 0 83 0 - 7.9-13.9 HA ARG 108 - HD2 PRO 412 far 0 99 0 - 9.2-46.3 HA ALA 61 - HD2 PRO 112 far 0 98 0 - 9.7-27.6 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 2.4-3.7 3.8=100 HA SER 111 - HD3 PRO 412 far 0 99 0 - 9.3-45.1 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 2.5-3.7 3.8=100 HA SER 111 - HD2 PRO 412 far 0 100 0 - 8.8-46.3 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.6-5.8 3732/2.3=80, 3767/1.8=68...(18) Violated in 15 structures by 0.18 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.6-5.7 3732/2.3=88, 3766/1.8=65...(18) Violated in 15 structures by 0.20 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 14 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 1.1-2.5 3733=96, 1.8/3734=79...(16) HD2 PRO 75 - HD2 PRO 412 far 0 90 0 - 6.1-45.9 HD2 PRO 75 - HD2 PRO 112 far 0 90 0 - 6.1-25.6 HA GLN 71 - HD2 PRO 112 far 0 100 0 - 6.6-26.8 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 7.3-47.4 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 7.4-48.4 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 7.4-20.5 HA GLN 105 - HD2 PRO 112 far 0 97 0 - 7.8-15.0 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 7.9-27.1 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 8.4-48.8 HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 9.0-25.2 HA GLN 71 - HD2 PRO 412 far 0 100 0 - 9.4-48.6 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 9.6-16.4 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 15 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 1.6-3.7 3733/1.8=79, 4.6=73...(15) HD2 PRO 75 - HD3 PRO 112 far 7 90 8 - 4.6-24.0 HD2 PRO 75 - HD3 PRO 412 far 0 90 0 - 5.7-44.7 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 6.2-18.9 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 6.2-14.2 HA GLN 71 - HD3 PRO 112 far 0 100 0 - 6.9-25.0 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 7.3-49.6 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 7.7-25.4 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.1-47.4 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 8.3-14.7 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 8.7-46.2 HB3 SER 79 - HD3 PRO 112 far 0 95 0 - 9.3-24.0 HA GLN 71 - HD3 PRO 412 far 0 100 0 - 9.4-47.2 HA GLN 91 - HD3 PRO 412 far 0 93 0 - 9.5-49.3 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 poor 15 71 53 40 2.9-21.1 3757/1.8=17, ~2546=14...(5) HB3 CYS 69 - HD2 PRO 412 far 4 71 5 - 5.6-41.9 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 = 0.59: HB2 GLU 113 + HD2 PRO 112 OK 59 65 100 90 3.9-5.0 1268/549=72, 1.8/3773=34...(8) HG LEU 68 - HD2 PRO 112 far 0 100 0 - 7.5-23.4 HB2 GLU 113 - HD2 PRO 412 far 0 65 0 - 8.2-47.6 HG LEU 68 - HD2 PRO 412 far 0 100 0 - 9.3-42.8 Violated in 3 structures by 0.06 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 2 out of 11 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 30 99 38 80 2.8-22.7 ~8314=54, ~8248=24...(7) HG LEU 87 - HD2 PRO 112 far 13 87 15 - 4.4-18.2 HG LEU 84 - HD2 PRO 412 far 2 99 3 - 5.5-42.9 HG LEU 87 - HD2 PRO 412 far 2 87 3 - 5.3-42.2 HB3 ARG 74 - HD2 PRO 412 far 0 60 0 - 7.2-47.3 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 7.7-15.3 HB3 ARG 74 - HD2 PRO 112 far 0 60 0 - 8.2-25.6 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 8.3-19.7 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 9.2-43.4 HG2 GLN 91 - HD2 PRO 412 far 0 97 0 - 9.3-45.2 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 11 assignments used, quality = 1.00: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 + HD2 PRO 112 OK 75 85 93 95 4.6-5.9 1.8/3771=77, 4.1/549=58...(8) HB2 ARG 74 - HD2 PRO 412 far 0 78 0 - 6.0-46.8 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.4-8.0 HB2 ARG 74 - HD2 PRO 112 far 0 78 0 - 6.7-25.6 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 6.9-49.0 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 8.0-21.7 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 8.1-23.9 HB3 GLU 113 - HD2 PRO 412 far 0 85 0 - 8.5-49.0 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 8.9-19.7 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 9.6-20.1 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 9 assignments used, quality = 0.86: HB3 LEU 62 + HD2 PRO 112 OK 78 92 85 100 4.4-24.8 ~3748=52, ~8210=51...(23) HB3 LEU 65 + HD2 PRO 112 OK 37 83 48 95 4.4-21.9 ~3793=37, ~3776=36...(14) HB3 LEU 62 - HD2 PRO 412 far 14 92 15 - 4.3-45.7 HB3 LEU 89 - HD2 PRO 112 far 12 100 13 - 3.2-18.4 HB3 LEU 65 - HD2 PRO 412 far 6 83 8 - 4.9-43.5 HB3 LEU 89 - HD2 PRO 412 far 5 100 5 - 4.5-48.6 HB3 LEU 86 - HD2 PRO 112 far 5 98 5 - 5.1-13.6 ?HB3 LEU 73 - HD2 PRO 112 lone 3 85 53 6 3.6-22.0 853/3775=3, 3754/1.8=3 Violated in 5 structures by 2.05 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.55: HG LEU 73 + HD2 PRO 112 OK 42 100 53 81 4.7-20.1 3753/1.8=39, ~3749=20...(12) QD1 LEU 89 + HD2 PRO 112 OK 21 68 38 82 3.6-17.5 1264/4.8=56, 3193/3.8=45...(5) ?HB3 LEU 73 - HD2 PRO 112 poor 20 98 50 40 3.6-22.0 3753/1.8=24, 3737/3.8=20 QD2 LEU 93 - HD2 PRO 112 far 7 99 8 - 5.4-14.2 QD1 LEU 89 - HD2 PRO 412 far 7 68 10 - 4.5-25.0 HG LEU 73 - HD2 PRO 412 far 0 100 0 - 7.2-41.9 QD2 LEU 93 - HD2 PRO 412 far 0 99 0 - 9.1-24.3 Violated in 14 structures by 1.03 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 2 out of 10 assignments used, quality = 0.67: QD1 LEU 65 + HG3 PRO 112 OK 57 100 60 95 2.0-18.7 8282/3777=39...(17) QD1 LEU 87 + HG3 PRO 112 OK 24 93 45 58 2.5-13.0 ~8226=13, 3115/3747=11...(12) QD1 LEU 84 - HG3 PRO 112 poor 18 93 25 77 2.6-17.3 8314/1.8=61, ~8248=12...(9) QD1 LEU 65 - HG3 PRO 412 far 15 100 15 - 3.4-22.4 QD2 LEU 89 - HG3 PRO 112 far 9 90 10 - 3.7-17.1 ?HB3 LEU 73 - HG3 PRO 112 far 7 96 8 - 4.2-21.8 QD1 LEU 87 - HG3 PRO 412 far 5 93 5 - 3.7-21.1 QD2 LEU 89 - HG3 PRO 412 far 5 90 5 - 3.3-28.1 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 6.9-19.3 Violated in 14 structures by 1.52 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 18 assignments used, quality = 0.90: QG1 VAL 88 + HG3 PRO 112 OK 90 100 90 100 1.7-18.6 3796/2.3=59, 3794/2.3=58...(23) QG1 VAL 88 - HG3 PRO 412 far 10 100 10 - 1.6-22.8 ?HB3 LEU 73 - HG3 PRO 112 far 10 100 10 - 4.2-21.8 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 6.1-12.0 QD1 LEU 93 - HG3 PRO 412 far 0 60 0 - 6.3-26.4 QG2 ILE 100 - HG3 PRO 112 far 0 99 0 - 6.3-14.9 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 6.4-12.1 QG1 VAL 77 - HG3 PRO 112 far 0 100 0 - 6.9-24.6 QD2 LEU 118 - HG3 PRO 412 far 0 98 0 - 7.1-23.9 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 7.4-9.9 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 7.9-10.4 QG2 VAL 77 - HG3 PRO 112 far 0 83 0 - 8.1-22.1 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 8.4-20.7 HB3 LEU 96 - HG3 PRO 112 far 0 93 0 - 8.5-19.5 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 8.8-23.3 QG2 ILE 100 - HG3 PRO 412 far 0 99 0 - 9.6-27.4 QD1 ILE 100 - HG3 PRO 112 far 0 68 0 - 9.8-16.2 Violated in 6 structures by 1.24 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.86: QG2 VAL 88 + HG3 PRO 112 OK 86 99 88 100 1.7-17.5 3149/1.8=91, 2.1/3777=86...(15) ?HB3 LEU 73 - HG3 PRO 112 far 17 99 18 - 4.2-21.8 QG2 VAL 88 - HG3 PRO 412 far 10 99 10 - 1.8-22.9 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 6.4-9.0 Violated in 6 structures by 1.09 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 2 out of 8 assignments used, quality = 0.60: HB3 LEU 65 + HG3 PRO 112 OK 44 90 50 97 1.8-22.2 3787/1.8=68...(16) HG LEU 62 + HG3 PRO 112 OK 28 63 45 100 2.7-23.8 2.1/3748=62, ~8210=50...(24) ?HB3 LEU 73 - HG3 PRO 112 far 14 81 18 - 4.2-21.8 HB3 LEU 65 - HG3 PRO 412 far 9 90 10 - 3.0-45.6 HG LEU 62 - HG3 PRO 412 far 6 63 10 - 5.2-48.8 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 7.7-14.2 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 8.6-16.4 Violated in 13 structures by 2.56 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 4 out of 12 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA ARG 66 + HG3 PRO 112 OK 63 97 73 89 1.8-23.8 2429/3778=41...(19) HA GLU 113 + HG3 PRO 112 OK 62 96 68 96 4.1-6.0 3837/3748=30, ~549=28...(19) HA LEU 62 + HG3 PRO 112 OK 34 60 68 85 3.1-24.3 4.0/3748=33, 4.0/3747=26...(15) HA ARG 66 - HG3 PRO 412 far 15 97 15 - 3.1-42.9 HA LEU 62 - HG3 PRO 412 far 9 60 15 - 3.3-47.0 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 6.0-9.1 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 6.6-21.2 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 7.6-50.0 HA VAL 104 - HG3 PRO 112 far 0 95 0 - 7.8-12.3 HA ARG 48 - HG3 PRO 112 far 0 73 0 - 9.1-19.0 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 9.6-19.0 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 5 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 - 6.1-28.7 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 6.4-44.4 HA ARG 74 - HG3 PRO 112 far 0 100 0 - 7.1-25.2 HA ARG 74 - HG3 PRO 412 far 0 100 0 - 9.8-45.4 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 4 out of 14 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 74 97 80 95 1.6-22.3 2429/3149=59...(21) HA LEU 62 + HG2 PRO 112 OK 37 60 73 85 3.1-23.0 4.0/3750=35, 4.0/3749=21...(14) HA GLU 113 + HG2 PRO 112 OK 31 96 33 98 4.1-5.9 ~549=35, 3837/3750=34...(18) HA ARG 66 - HG2 PRO 412 far 15 97 15 - 1.8-42.7 HA LEU 62 - HG2 PRO 412 far 9 60 15 - 3.2-46.7 HA2 GLY 110 - HG2 PRO 112 far 2 98 3 - 5.1-9.3 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 6.0-19.8 HA VAL 104 - HG2 PRO 112 far 0 95 0 - 7.5-12.6 HA2 GLY 110 - HG2 PRO 412 far 0 98 0 - 8.1-48.8 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 8.8-17.9 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 9.1-17.5 HA3 GLY 94 - HG2 PRO 412 far 0 78 0 - 9.2-55.7 HA3 GLY 94 - HG2 PRO 112 far 0 78 0 - 10.0-18.8 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 - 6.1-27.2 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 6.7-43.1 HA ARG 74 - HG2 PRO 112 far 0 100 0 - 6.9-23.5 HA ARG 74 - HG2 PRO 412 far 0 100 0 - 9.1-44.1 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 16 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 8 81 10 - 4.7-13.5 QB GLU 67 - HG2 PRO 112 far 2 83 3 - 3.7-23.6 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.6-8.4 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 5.8-31.9 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 6.2-29.5 QB GLN 105 - HG2 PRO 112 far 0 99 0 - 7.1-15.1 QB PRO 75 - HG2 PRO 412 far 0 95 0 - 7.2-27.7 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 7.5-10.8 QB PRO 75 - HG2 PRO 112 far 0 95 0 - 7.6-23.2 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 7.7-52.2 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.1-22.9 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 8.2-24.9 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 8.2-33.3 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 8.5-32.5 HB2 GLU 60 - HG2 PRO 112 far 0 73 0 - 9.9-30.6 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 HB3 GLU 113 - HG2 PRO 112 far 2 85 3 - 4.8-7.1 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 6.1-20.9 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 6.3-25.4 HB2 ARG 74 - HG2 PRO 412 far 0 78 0 - 7.3-44.2 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.7-9.9 HB2 ARG 74 - HG2 PRO 112 far 0 78 0 - 7.7-23.4 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 7.9-18.7 HB3 PRO 109 - HG2 PRO 412 far 0 95 0 - 8.9-46.4 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 9.5-19.4 QB ARG 46 - HG2 PRO 412 far 0 71 0 - 9.6-25.9 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 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 far 15 99 15 - 2.5-20.5 HG LEU 87 - HG2 PRO 112 far 13 87 15 - 3.5-16.3 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 6.2-18.7 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 6.4-44.4 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 6.5-44.8 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 6.6-47.1 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 8.4-14.5 HB3 ARG 74 - HG2 PRO 412 far 0 60 0 - 8.9-44.6 HB3 ARG 74 - HG2 PRO 112 far 0 60 0 - 8.9-23.4 HB ILE 100 - HG2 PRO 112 far 0 96 0 - 9.0-17.6 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 9.6-45.7 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 9 assignments used, quality = 0.62: HB3 LEU 65 + HG2 PRO 112 OK 62 98 65 97 3.0-20.8 3779/1.8=50...(19) HB3 LEU 65 - HG2 PRO 412 far 15 98 15 - 2.4-45.3 ?HB3 LEU 73 - HG2 PRO 112 far 12 82 15 - 3.2-20.1 HB3 LEU 89 - HG2 PRO 112 far 5 71 8 - 3.7-16.6 HB3 LEU 89 - HG2 PRO 412 far 2 71 3 - 5.7-50.5 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 7.1-16.0 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.3-13.1 HB3 LEU 93 - HG2 PRO 412 far 0 97 0 - 9.4-53.4 Violated in 12 structures by 2.76 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 5 assignments used, quality = 0.89: QG2 VAL 88 + HG2 PRO 112 OK 89 99 90 100 1.9-16.3 3149=99, 3778/1.8=94...(18) QG2 VAL 88 - HG2 PRO 412 far 10 99 10 - 1.8-22.8 QG1 VAL 119 - HG2 PRO 112 far 2 68 3 - 6.4-9.4 Violated in 2 structures by 0.91 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 18 assignments used, quality = 0.90: QG1 VAL 88 + HG2 PRO 112 OK 90 100 90 100 1.5-17.4 3777/1.8=90, 2.1/3149=88...(24) ?HB3 LEU 73 - HG2 PRO 112 far 15 100 15 - 3.2-20.1 QG1 VAL 88 - HG2 PRO 412 far 10 100 10 - 1.8-22.6 QD1 LEU 93 - HG2 PRO 112 far 6 60 10 - 5.0-12.1 QG1 VAL 77 - HG2 PRO 112 far 0 100 0 - 5.8-23.4 QG2 ILE 100 - HG2 PRO 112 far 0 99 0 - 6.1-14.4 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.1-11.2 QD1 LEU 93 - HG2 PRO 412 far 0 60 0 - 7.1-26.2 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 7.2-10.1 QG2 VAL 77 - HG2 PRO 112 far 0 83 0 - 7.3-20.9 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 7.5-20.6 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 7.8-10.0 HB3 LEU 96 - HG2 PRO 112 far 0 93 0 - 8.1-18.9 QD2 LEU 118 - HG2 PRO 412 far 0 98 0 - 8.3-23.8 QG1 VAL 77 - HG2 PRO 412 far 0 100 0 - 9.2-21.6 QD1 ILE 100 - HG2 PRO 112 far 0 68 0 - 9.7-15.6 QD1 LEU 118 - HG2 PRO 412 far 0 68 0 - 9.9-22.8 Violated in 2 structures by 1.09 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 3 out of 12 assignments used, quality = 0.85: QD1 LEU 65 + HG2 PRO 112 OK 71 92 78 100 1.8-17.6 3.2/3787=65...(21) QD1 LEU 87 + HG2 PRO 112 OK 28 60 53 90 1.8-12.2 1132/3811=36, 292/286=26...(15) QD1 LEU 84 + HG2 PRO 112 OK 26 60 50 86 2.9-16.0 8314=56, ~8248=24...(10) HG LEU 73 - HG2 PRO 112 poor 17 76 28 82 3.2-18.2 2.1/3749=29, 3775/2.3=22...(11) ?HB3 LEU 73 - HG2 PRO 112 far 17 97 18 - 3.2-20.1 QD1 LEU 65 - HG2 PRO 412 far 14 92 15 - 2.3-22.2 QD2 LEU 93 - HG2 PRO 112 poor 12 60 20 - 3.4-13.4 QD1 LEU 87 - HG2 PRO 412 far 3 60 5 - 4.6-20.9 QD1 LEU 84 - HG2 PRO 412 far 2 60 3 - 5.9-19.2 HG LEU 73 - HG2 PRO 412 far 0 76 0 - 6.4-42.6 QD2 LEU 93 - HG2 PRO 412 far 0 60 0 - 8.4-25.9 Violated in 3 structures by 0.63 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.79: QD1 LEU 62 + HB3 PRO 112 OK 79 96 83 100 3.2-17.0 3792/1.8=79, 3745/2.3=62...(30) QD1 LEU 62 - HB3 PRO 412 far 14 96 15 - 2.7-25.0 ?HB3 LEU 73 - HB3 PRO 112 far 3 70 5 - 4.4-19.4 Violated in 12 structures by 2.03 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 1.6-17.9 2.1/8210=81, 3791/1.8=69...(33) QD1 LEU 62 - HB2 PRO 412 far 13 85 15 - 2.0-24.7 Violated in 4 structures by 2.01 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 13 assignments used, quality = 0.82: QD1 LEU 65 + HB2 PRO 112 OK 77 100 78 100 2.1-17.5 3744/2.3=54...(21) QD1 LEU 87 + HB2 PRO 112 OK 23 93 40 61 3.1-13.3 3776/2.3=21, ~8226=17...(9) QD2 LEU 89 - HB2 PRO 112 poor 18 90 20 - 3.1-15.4 QD1 LEU 84 - HB2 PRO 112 far 16 93 18 - 3.2-16.3 QD1 LEU 65 - HB2 PRO 412 far 15 100 15 - 2.3-23.8 QD2 LEU 89 - HB2 PRO 412 far 9 90 10 - 3.4-29.4 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 6.0-22.4 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.6-10.7 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 7.2-20.6 QD1 LEU 87 - HB3 PRO 38 far 0 76 0 - 8.3-16.0 QD1 LEU 84 - HB3 PRO 38 far 0 76 0 - 9.7-20.5 Violated in 7 structures by 1.12 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 19 assignments used, quality = 0.90: QG1 VAL 88 + HB2 PRO 112 OK 90 100 90 100 1.8-17.5 3796/1.8=76, 3777/2.3=74...(24) QG1 VAL 88 - HB2 PRO 412 far 10 100 10 - 2.4-24.1 QD1 LEU 93 - HB2 PRO 112 far 8 60 13 - 5.2-11.9 QG2 ILE 100 - HB2 PRO 112 far 5 99 5 - 4.5-13.1 QD1 LEU 93 - HB2 PRO 412 far 0 60 0 - 5.7-27.7 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 5.9-8.8 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 6.5-17.6 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 6.6-9.0 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.5-11.8 QG1 VAL 77 - HB2 PRO 112 far 0 100 0 - 7.6-23.6 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 7.9-14.4 QD2 LEU 118 - HB2 PRO 412 far 0 98 0 - 8.4-25.3 QG1 VAL 77 - HB3 PRO 38 far 0 86 0 - 8.4-29.6 QG2 ILE 100 - HB2 PRO 412 far 0 99 0 - 8.8-28.8 QD1 ILE 100 - HB2 PRO 412 far 0 68 0 - 8.9-31.7 QG2 VAL 77 - HB2 PRO 112 far 0 83 0 - 9.2-21.2 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 9.4-21.9 Violated in 2 structures by 1.16 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 4 out of 10 assignments used, quality = 0.91: QD1 LEU 65 + HB3 PRO 112 OK 75 100 75 100 2.0-16.2 3793/1.8=64...(23) QD1 LEU 84 + HB3 PRO 112 OK 34 93 40 92 2.5-15.3 8314/2.3=80, ~8248=18...(11) QD1 LEU 87 + HB3 PRO 112 OK 32 93 48 73 3.1-12.3 3776/2.3=22, 3793/1.8=19...(11) QD2 LEU 89 + HB3 PRO 112 OK 21 90 35 67 2.0-14.7 3744/2.3=31...(7) QD1 LEU 65 - HB3 PRO 412 far 15 100 15 - 1.8-24.0 QD2 LEU 89 - HB3 PRO 412 far 9 90 10 - 2.0-29.8 ?HB3 LEU 73 - HB3 PRO 112 far 5 96 5 - 4.4-19.4 QD1 LEU 87 - HB3 PRO 412 far 2 93 3 - 5.6-22.7 QD1 LEU 84 - HB3 PRO 412 far 0 93 0 - 5.9-20.9 Violated in 3 structures by 0.54 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 20 assignments used, quality = 0.90: QG1 VAL 88 + HB3 PRO 112 OK 90 100 90 100 1.4-16.2 3794/1.8=74, 3777/2.3=73...(26) QD1 LEU 93 - HB3 PRO 112 poor 15 60 25 - 4.0-10.8 QG1 VAL 88 - HB3 PRO 412 far 10 100 10 - 2.0-24.4 QG2 ILE 100 - HB3 PRO 112 far 7 99 8 - 4.4-12.6 ?HB3 LEU 73 - HB3 PRO 112 far 2 100 3 - 4.4-19.4 QD1 LEU 118 - HB3 PRO 112 far 2 68 3 - 5.3-8.9 QD1 LEU 93 - HB3 PRO 412 far 2 60 3 - 4.6-28.0 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 6.0-9.0 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.3-10.9 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 6.8-16.7 QG2 ILE 100 - HB3 PRO 412 far 0 99 0 - 7.9-29.1 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 8.0-13.8 QG1 VAL 77 - HB3 PRO 112 far 0 100 0 - 8.1-23.0 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 8.2-22.3 QG2 VAL 77 - HB3 PRO 112 far 0 83 0 - 8.3-20.6 QD1 ILE 100 - HB3 PRO 412 far 0 68 0 - 9.0-32.0 QG1 VAL 77 - HB3 PRO 412 far 0 100 0 - 9.4-21.2 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 9.5-25.6 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 10.0-56.7 Violated in 2 structures by 1.04 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 2 99 3 - 4.6-20.6 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 5.0-17.0 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 6.5-48.9 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 7.1-18.9 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 7.4-46.6 HB ILE 100 - HB2 PRO 112 far 0 96 0 - 7.4-16.4 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 8.0-15.1 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 8.3-46.2 HG2 ARG 103 - HB2 PRO 112 far 0 99 0 - 8.6-16.4 HG LEU 87 - HB3 PRO 38 far 0 70 0 - 9.7-21.6 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 15 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 4.7-12.3 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 4.8-20.4 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 5.0-27.0 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.6-6.3 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 6.5-14.8 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 6.9-9.7 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.2-9.4 HB2 LEU 93 - HB2 PRO 412 far 0 89 0 - 8.3-54.1 HB3 ARG 103 - HB2 PRO 112 far 0 100 0 - 8.4-15.7 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 8.8-21.7 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 8.9-46.7 HB2 ARG 74 - HB2 PRO 412 far 0 99 0 - 9.3-44.3 HB3 GLU 81 - HB3 PRO 38 far 0 53 0 - 9.6-28.9 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 9.7-46.5 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 6 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 7.2-25.9 HA ARG 74 - HB3 PRO 112 far 0 100 0 - 7.3-22.9 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 8.5-45.3 HA ALA 102 - HB3 PRO 112 far 0 100 0 - 9.0-16.1 HA ARG 74 - HB3 PRO 412 far 0 100 0 - 9.7-43.5 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 17 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 4.3-5.6 3837/3791=49...(19) HA ARG 66 + HB3 PRO 112 OK 60 97 70 87 3.2-21.0 2430/3796=44...(17) HA LEU 62 + HB3 PRO 112 OK 39 60 70 94 2.7-21.4 4.0/3791=50, 4.0/3751=35...(17) HA ARG 66 - HB3 PRO 412 far 10 97 10 - 3.9-44.8 HA LEU 62 - HB3 PRO 412 far 9 60 15 - 3.5-48.9 HA VAL 104 - HB3 PRO 112 far 2 95 3 - 5.4-11.5 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 6.9-19.6 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 7.4-9.4 HA LYS 80 - HB3 PRO 112 far 0 83 0 - 8.2-17.7 HA3 GLY 94 - HB3 PRO 412 far 0 78 0 - 8.4-57.8 HA2 GLY 110 - HB3 PRO 412 far 0 98 0 - 8.6-48.2 HD3 PRO 58 - HB3 PRO 412 far 0 100 0 - 8.8-54.7 HD2 PRO 97 - HB3 PRO 112 far 0 99 0 - 8.8-19.5 HD3 PRO 58 - HB3 PRO 112 far 0 100 0 - 8.8-23.6 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 9.3-17.7 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.8-17.8 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 16 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 92 96 98 99 3.8-4.3 3837/3792=41...(23) HA ARG 66 + HB2 PRO 112 OK 51 97 63 84 2.1-22.5 2430/3794=38...(14) HA LEU 62 + HB2 PRO 112 OK 47 60 83 94 2.0-22.8 4.0/8210=51, 4.0/3792=46...(17) HA LEU 62 - HB2 PRO 412 far 9 60 15 - 2.2-48.6 HA ARG 66 - HB2 PRO 412 far 7 97 8 - 4.3-44.5 HA VAL 104 - HB2 PRO 112 far 0 95 0 - 5.8-12.2 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 6.9-9.9 HA3 GLY 94 - HB3 PRO 338 far 0 62 0 - 7.8-48.5 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 8.0-54.4 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 8.0-21.3 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 8.1-24.5 HD2 PRO 97 - HB2 PRO 112 far 0 99 0 - 9.0-20.3 HD3 PRO 98 - HB3 PRO 338 far 0 55 0 - 9.1-52.8 HA LYS 80 - HB2 PRO 112 far 0 83 0 - 9.3-19.4 HA2 GLY 110 - HB2 PRO 412 far 0 98 0 - 9.7-48.7 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 5 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 6.8-27.4 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 7.6-45.0 HA ARG 74 - HB2 PRO 112 far 0 100 0 - 7.9-24.1 HA PRO 98 - HB3 PRO 338 far 0 50 0 - 8.0-50.6 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 5 assignments used, quality = 0.95: H GLU 114 + HA PRO 112 OK 95 96 100 100 4.0-5.4 535/3.6=85, 534/3804=76...(9) H LEU 118 - HA PRO 112 far 5 90 5 - 6.5-8.0 H ALA 61 - HA PRO 112 far 0 63 0 - 7.0-24.9 H GLU 114 - HA PRO 412 far 0 96 0 - 8.0-47.1 H ALA 61 - HA PRO 412 far 0 63 0 - 9.2-51.1 Violated in 3 structures by 0.04 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 3.0-4.9 564/3.6=57, 3.1/3742=54...(12) H VAL 104 - HA PRO 112 far 5 97 5 - 5.1-10.9 H ARG 70 - HA PRO 112 far 0 99 0 - 6.7-22.1 H ARG 70 - HA PRO 412 far 0 99 0 - 8.2-43.6 H GLY 121 - HA PRO 112 far 0 97 0 - 9.8-12.1 Violated in 2 structures by 0.08 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.79: H ALA 116 + HA PRO 112 OK 79 81 100 98 3.2-5.2 565/3804=54, 3.7/3742=50...(15) H LEU 89 - HA PRO 112 poor 20 85 30 78 4.3-17.2 4.2/3743=32, 3811/3.8=24...(10) H LEU 89 - HA PRO 412 far 8 85 10 - 3.9-50.6 H LEU 68 - HA PRO 112 far 0 93 0 - 8.8-22.5 H LEU 68 - HA PRO 412 far 0 93 0 - 9.5-43.5 Violated in 3 structures by 0.07 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 1 out of 8 assignments used, quality = 0.94: H GLU 114 + HB2 PRO 112 OK 94 99 100 95 4.7-6.5 535/4.3=80, 3803/2.3=57...(6) H ALA 43 - HB3 PRO 38 poor 8 59 63 22 4.5-7.8 ~1528=21 HE21 GLN 71 - HB3 PRO 38 far 5 48 10 - 5.3-19.4 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.0-10.2 H GLU 114 - HB2 PRO 412 far 0 99 0 - 8.5-46.2 H GLN 82 - HB2 PRO 112 far 0 93 0 - 8.8-19.0 HE21 GLN 71 - HB2 PRO 112 far 0 63 0 - 9.5-25.8 HE21 GLN 71 - HB2 PRO 412 far 0 63 0 - 9.7-44.7 Violated in 15 structures by 0.40 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.97: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.6-4.3 4.3=100 H VAL 88 + HB3 PRO 112 OK 58 89 70 93 4.0-16.1 4.1/3796=57, 1116/2.3=29...(14) H VAL 88 - HB3 PRO 412 far 9 89 10 - 4.0-49.0 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.2-9.7 H GLY 110 - HB3 PRO 412 far 0 73 0 - 9.9-47.3 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 4 assignments used, quality = 0.95: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.4-3.6 3.6=100 H VAL 88 + HA PRO 112 OK 21 89 25 95 5.1-17.0 4.1/3743=41, 3808/2.3=33...(12) H GLY 110 - HA PRO 112 far 6 73 8 - 6.5-8.4 H VAL 88 - HA PRO 412 far 4 89 5 - 5.6-48.4 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 4 assignments used, quality = 0.95: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.4-3.9 4.3=100 H VAL 88 + HB2 PRO 112 OK 28 89 33 96 4.7-17.5 4.1/3794=60, 3808/1.8=32...(12) H VAL 88 - HB2 PRO 412 far 4 89 5 - 5.6-48.6 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 8 assignments used, quality = 0.36: H LEU 89 + HG2 PRO 112 OK 36 100 38 95 2.9-18.0 4.2/3149=66, 4.2/3789=57...(9) H LEU 68 - HG2 PRO 112 poor 19 100 43 45 4.8-22.9 3813/1.8=21...(6) H ALA 116 - HG2 PRO 112 far 15 100 15 - 5.8-8.5 H LEU 89 - HG2 PRO 412 far 10 100 10 - 4.7-49.1 H LEU 68 - HG2 PRO 412 far 10 100 10 - 5.5-42.3 H GLN 59 - HG2 PRO 112 far 0 85 0 - 8.3-26.4 H GLN 59 - HG2 PRO 412 far 0 85 0 - 8.6-49.8 H GLN 101 - HG2 PRO 112 far 0 96 0 - 9.0-19.1 Violated in 18 structures by 2.55 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.97: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-4.1 549/2.3=84, 3814/1.8=53...(15) H VAL 88 + HG2 PRO 112 OK 60 89 68 100 3.9-17.4 1121/3149=71...(19) H VAL 88 - HG2 PRO 412 far 9 89 10 - 4.8-46.9 H GLY 110 - HG2 PRO 112 far 0 73 0 - 7.5-9.9 H GLY 110 - HG2 PRO 412 far 0 73 0 - 9.5-47.9 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 2 out of 9 assignments used, quality = 0.45: H ALA 116 + HG3 PRO 112 OK 31 96 35 92 5.7-7.6 978/3748=48, 3805/3.8=44...(8) H LEU 89 + HG3 PRO 112 OK 21 97 23 97 3.0-19.4 4.2/3777=65, 4.2/3778=57...(9) H LEU 68 - HG3 PRO 112 poor 19 100 38 52 5.3-24.4 3811/1.8=26, 979/3776=16...(6) H LEU 89 - HG3 PRO 412 far 10 97 10 - 3.2-49.3 H LEU 68 - HG3 PRO 412 far 0 100 0 - 6.3-43.6 H GLN 59 - HG3 PRO 412 far 0 63 0 - 8.4-50.8 H GLN 59 - HG3 PRO 112 far 0 63 0 - 8.5-27.4 H SER 79 - HG3 PRO 112 far 0 76 0 - 9.6-23.5 H GLN 101 - HG3 PRO 112 far 0 81 0 - 9.9-19.5 Violated in 19 structures by 1.29 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 5 assignments used, quality = 0.96: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.7-4.4 549/2.3=84, 3812/1.8=48...(18) H VAL 88 + HG3 PRO 112 OK 46 89 53 99 3.9-18.9 4.1/3777=66, 4.1/3778=58...(17) H VAL 88 - HG3 PRO 412 far 4 89 5 - 3.8-47.0 H GLY 110 - HG3 PRO 112 far 0 73 0 - 7.8-9.8 H GLY 110 - HG3 PRO 412 far 0 73 0 - 8.6-49.1 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 = 0.95: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.9 549=92, 1268/3771=67...(15) H VAL 88 + HD2 PRO 112 OK 33 89 43 88 4.4-19.0 1116/2.3=34, 3816/1.8=33...(10) H GLY 110 - HD2 PRO 112 far 6 73 8 - 5.7-7.6 H VAL 88 - HD2 PRO 412 far 4 89 5 - 4.8-45.0 H GLY 110 - HD2 PRO 412 far 0 73 0 - 7.4-50.5 H GLU 113 - HD2 PRO 412 far 0 93 0 - 9.6-46.7 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 5 assignments used, quality = 0.98: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-4.0 549/1.8=93, 545/3.8=62...(16) H VAL 88 + HD3 PRO 112 OK 71 89 83 97 3.0-17.3 1116/2.3=35, 4.1/8234=35...(21) H VAL 88 - HD3 PRO 412 far 9 89 10 - 3.6-45.7 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.7-7.9 H GLY 110 - HD3 PRO 412 far 0 73 0 - 8.9-49.3 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.92: H GLU 114 + HG2 GLU 113 OK 92 93 100 99 2.0-4.9 3819/1.8=76, 3.5/492=65...(6) H GLU 85 - HG2 GLU 113 far 2 60 3 - 5.8-20.6 H GLN 82 - HG2 GLU 113 far 0 99 0 - 6.8-22.8 H GLU 114 - HG2 GLU 413 far 0 93 0 - 7.2-51.1 H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.5-10.4 H LEU 118 - HG2 GLU 413 far 0 97 0 - 7.5-51.7 HE21 GLN 71 - HG2 GLU 113 far 0 83 0 - 7.6-30.3 Violated in 18 structures by 0.31 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 1.6-4.4 1266=86, 1267/1.8=81...(13) H GLY 110 - HG2 GLU 113 far 4 73 5 - 4.5-11.7 H VAL 88 - HG2 GLU 113 far 0 89 0 - 7.7-22.1 H VAL 88 - HG2 GLU 413 far 0 89 0 - 9.0-47.4 H GLY 110 - HG2 GLU 413 far 0 73 0 - 9.4-52.7 H GLU 113 - HG2 GLU 413 far 0 93 0 - 9.9-49.1 Violated in 4 structures by 0.04 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 2.0-5.1 3817/1.8=79, 3.5/1431=72...(5) H GLN 82 - HG3 GLU 113 far 0 99 0 - 6.2-23.5 H GLU 114 - HG3 GLU 413 far 0 93 0 - 6.5-50.8 H LEU 118 - HG3 GLU 413 far 0 97 0 - 6.6-50.8 H GLU 85 - HG3 GLU 113 far 0 60 0 - 6.8-21.5 HE21 GLN 71 - HG3 GLU 113 far 0 83 0 - 7.4-30.4 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.9-11.3 HE21 GLN 71 - HG3 GLU 413 far 0 83 0 - 9.3-50.3 Violated in 17 structures by 0.34 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 2.5-4.3 1267=100, 1266/1.8=84...(11) H GLY 110 - HG3 GLU 113 far 5 92 5 - 4.2-11.6 H VAL 88 - HG3 GLU 113 far 0 68 0 - 7.5-22.8 H GLY 110 - HG3 GLU 413 far 0 92 0 - 7.8-52.0 H VAL 88 - HG3 GLU 413 far 0 68 0 - 7.9-45.8 H GLU 113 - HG3 GLU 413 far 0 100 0 - 9.3-48.5 Violated in 5 structures by 0.06 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 11 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.7-2.9 3.0=100 H VAL 88 - HA ARG 66 poor 16 46 45 79 3.9-16.0 1121/3844=46...(17) H GLU 113 - HA ARG 66 poor 14 49 50 56 3.8-24.9 549/3760=12, 547=10...(15) H GLU 113 - HA ARG 366 far 2 49 5 - 5.0-44.3 H VAL 88 - HA ARG 366 far 0 46 0 - 5.9-45.8 H GLY 110 - HA GLU 113 far 0 73 0 - 7.7-10.2 H GLY 110 - HA ARG 66 far 0 35 0 - 8.5-25.2 H VAL 88 - HA GLU 113 far 0 89 0 - 8.8-21.2 H GLU 113 - HA GLU 413 far 0 93 0 - 8.8-47.6 H GLY 110 - HA ARG 366 far 0 35 0 - 9.0-48.0 H VAL 88 - HA GLU 413 far 0 89 0 - 9.5-48.1 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 12 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.6 3.5=100 HE21 GLN 71 - HA ARG 66 far 1 29 3 - 4.8-9.3 H GLU 114 - HA GLU 413 far 0 99 0 - 6.3-49.9 H GLU 114 - HA ARG 66 far 0 56 0 - 6.3-25.8 H GLN 82 - HA ARG 366 far 0 49 0 - 6.7-45.3 H LEU 118 - HA GLU 113 far 0 100 0 - 7.4-8.6 H GLU 114 - HA ARG 366 far 0 56 0 - 7.5-46.7 H GLN 82 - HA ARG 66 far 0 49 0 - 8.0-14.8 H LEU 118 - HA GLU 413 far 0 100 0 - 8.4-53.8 H GLN 82 - HA GLU 113 far 0 93 0 - 9.1-22.6 HE21 GLN 71 - HA GLU 113 far 0 63 0 - 9.5-29.4 H ALA 43 - HA ARG 66 far 0 37 0 - 9.9-16.5 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 10 assignments used, quality = 0.71: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.6 3.5=100 QE PHE 47 + HA ARG 66 OK 33 34 100 97 1.9-5.3 2.2/103=40, 316/3844=39...(21) H GLU 67 - HA GLU 113 poor 11 99 23 48 4.2-28.6 952/185=12, 953/1696=10...(12) HH2 TRP 72 - HA ARG 66 far 0 57 0 - 6.4-12.3 QE PHE 47 - HA GLU 113 far 0 71 0 - 7.3-19.9 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 7.4-12.0 H GLU 67 - HA GLU 413 far 0 99 0 - 7.8-46.8 HH2 TRP 72 - HA ARG 366 far 0 57 0 - 8.4-43.1 QE PHE 47 - HA GLU 413 far 0 71 0 - 8.8-30.4 HZ2 TRP 72 - HA ARG 366 far 0 28 0 - 9.4-42.3 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 11 assignments used, quality = 0.88: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.3-4.5 3.0/3842=72, 544/3.0=41...(16) H LEU 68 + HA ARG 66 OK 42 49 100 86 3.5-4.6 217/3.5=63, 959/8158=29...(12) H LEU 89 - HA ARG 66 far 1 43 3 - 5.4-17.0 H LEU 89 - HA ARG 366 far 0 43 0 - 6.2-48.1 H LEU 68 - HA GLU 113 far 0 93 0 - 6.9-27.1 H ALA 116 - HA ARG 66 far 0 40 0 - 7.6-23.6 H LEU 89 - HA GLU 413 far 0 85 0 - 7.8-50.3 H ALA 116 - HA GLU 413 far 0 81 0 - 8.2-51.0 H LEU 89 - HA GLU 113 far 0 85 0 - 8.2-21.3 H ALA 116 - HA ARG 366 far 0 40 0 - 8.3-46.5 H LEU 68 - HA GLU 413 far 0 93 0 - 9.9-46.0 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.8 3.0=100 H ARG 66 - HA GLU 113 poor 20 98 20 - 4.5-27.5 H ARG 66 - HA GLU 413 far 0 98 0 - 6.1-46.2 H GLU 81 - HA ARG 366 far 0 37 0 - 7.2-46.6 H GLU 81 - HA ARG 66 far 0 37 0 - 8.3-15.4 H GLU 81 - HA GLU 113 far 0 76 0 - 9.4-24.5 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 25 assignments used, quality = 0.85: H GLU 114 + HB3 GLU 113 OK 73 76 100 96 2.0-3.7 1280=58, 3817/3.0=46...(6) H GLN 82 + HB3 GLU 81 OK 46 47 100 97 2.2-4.2 4.5=58, 2922/1.8=56...(7) H GLU 85 - HB3 GLU 81 poor 7 33 20 - 2.5-9.7 H GLU 114 - HB3 GLU 413 far 4 76 5 - 4.6-52.3 H GLU 114 - HB3 GLU 81 far 1 30 3 - 4.9-26.6 H GLU 85 - HB3 GLU 381 far 0 33 0 - 5.4-52.9 H LEU 118 - HB3 GLU 413 far 0 85 0 - 6.2-53.7 H GLU 85 - HB2 ARG 74 far 0 56 0 - 6.7-15.9 H ALA 43 - HB2 ARG 374 far 0 73 0 - 7.2-39.9 H GLN 82 - HB3 GLU 381 far 0 47 0 - 7.2-51.9 H ALA 42 - HB3 GLU 81 far 0 30 0 - 7.4-24.6 H GLN 82 - HB3 GLU 113 far 0 100 0 - 7.5-24.9 H GLU 85 - HB2 ARG 374 far 0 56 0 - 7.6-40.4 H GLN 82 - HB2 ARG 74 far 0 75 0 - 7.6-13.5 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 7.6-14.1 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.8-9.8 H GLU 114 - HB2 ARG 74 far 0 50 0 - 8.1-28.9 H ALA 43 - HB3 GLU 81 far 0 46 0 - 8.2-22.6 H ALA 42 - HB2 ARG 374 far 0 50 0 - 8.4-38.4 H ALA 42 - HB3 GLU 381 far 0 30 0 - 8.4-46.6 H GLU 85 - HB3 GLU 113 far 0 83 0 - 8.4-22.4 HE21 GLN 71 - HB3 GLU 113 far 0 97 0 - 8.5-31.4 HE21 GLN 71 - HB3 GLU 381 far 0 43 0 - 9.0-42.9 H GLU 114 - HB2 ARG 374 far 0 50 0 - 9.2-50.2 H ALA 43 - HB3 GLU 381 far 0 46 0 - 9.8-46.6 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 16 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.5-3.6 1268/1.8=88, 4.1=79...(13) H GLY 110 - HB2 ARG 74 far 3 64 5 - 4.1-29.9 H GLY 110 - HB3 GLU 81 far 1 39 3 - 4.6-28.5 H GLU 113 - HB3 GLU 81 far 0 46 0 - 6.0-24.5 H GLY 110 - HB3 GLU 113 far 0 92 0 - 6.3-10.0 H VAL 88 - HB3 GLU 81 far 0 26 0 - 6.4-14.5 H VAL 88 - HB2 ARG 374 far 0 44 0 - 6.6-40.3 H GLY 110 - HB2 ARG 374 far 0 64 0 - 6.7-51.9 H GLY 110 - HB3 GLU 381 far 0 39 0 - 6.8-45.8 H GLU 113 - HB3 GLU 413 far 0 100 0 - 7.1-50.2 H VAL 88 - HB3 GLU 381 far 0 26 0 - 7.6-53.1 H GLY 110 - HB3 GLU 413 far 0 92 0 - 8.2-53.7 H GLU 113 - HB2 ARG 74 far 0 74 0 - 8.5-26.9 H GLU 113 - HB2 ARG 374 far 0 74 0 - 8.6-47.8 H VAL 88 - HB2 ARG 74 far 0 44 0 - 9.5-16.5 H VAL 88 - HB3 GLU 113 far 0 68 0 - 9.9-23.3 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 16 assignments used, quality = 0.96: H GLU 114 + HB2 GLU 113 OK 90 93 100 96 2.1-3.6 1280/1.8=58, 4.6=51...(5) H GLN 82 + HB2 GLU 81 OK 64 65 100 98 1.9-4.5 1062/1.8=77, 4.5=53...(7) H GLU 85 - HB2 GLU 81 poor 7 33 23 - 3.0-10.4 H GLU 114 - HB2 GLU 413 far 5 93 5 - 4.5-51.0 H GLU 85 - HB2 GLU 381 far 1 33 3 - 4.9-53.2 H GLU 114 - HB2 GLU 81 far 0 57 0 - 5.9-26.3 H GLN 82 - HB2 GLU 113 far 0 99 0 - 6.3-23.9 H GLN 82 - HB2 GLU 381 far 0 65 0 - 6.8-52.2 H GLU 85 - HB2 GLU 113 far 0 60 0 - 7.0-21.4 H LEU 118 - HB2 GLU 413 far 0 97 0 - 7.0-52.6 HE21 GLN 71 - HB2 GLU 113 far 0 83 0 - 7.3-30.2 H LEU 118 - QB GLU 99 far 0 54 0 - 8.1-13.7 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.6-10.5 H ALA 43 - HB2 GLU 81 far 0 56 0 - 8.7-22.4 H ALA 43 - HB2 GLU 381 far 0 56 0 - 8.8-46.8 HE21 GLN 71 - HB2 GLU 413 far 0 83 0 - 9.1-49.4 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 11 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-2.9 4.1=79, 3827/1.8=71...(10) H GLY 110 - HB2 GLU 113 far 0 73 0 - 5.3-9.4 H GLY 110 - HB2 GLU 381 far 0 42 0 - 5.7-46.2 H GLY 110 - HB2 GLU 81 far 0 42 0 - 6.3-27.9 H GLU 113 - HB2 GLU 81 far 0 57 0 - 6.6-24.2 H GLY 110 - HB2 GLU 413 far 0 73 0 - 7.1-52.4 H GLU 113 - HB2 GLU 413 far 0 93 0 - 7.4-48.8 H VAL 88 - HB2 GLU 81 far 0 53 0 - 7.5-14.2 H VAL 88 - HB2 GLU 113 far 0 89 0 - 8.3-22.2 H VAL 88 - HB2 GLU 381 far 0 53 0 - 8.6-53.3 H VAL 88 - HB2 GLU 413 far 0 89 0 - 8.8-45.4 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.7 3.9=97, 3831/1.8=65...(9) H ARG 66 - HB3 GLU 381 far 0 37 0 - 5.6-50.8 H GLU 81 - HB2 ARG 74 far 0 64 0 - 5.7-13.6 H ARG 66 - HB3 GLU 113 far 0 89 0 - 5.9-29.5 H ARG 66 - HB3 GLU 413 far 0 89 0 - 7.0-46.9 H GLU 81 - HB3 GLU 113 far 0 92 0 - 7.4-26.1 H ARG 66 - HB2 ARG 74 far 0 61 0 - 8.3-15.3 H GLU 81 - HB2 ARG 374 far 0 64 0 - 8.6-41.1 H ARG 66 - HB3 GLU 81 far 0 37 0 - 9.9-19.6 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 2.3-3.6 3.9=96, 3830/1.8=72...(9) H ARG 66 - HB2 GLU 113 lone 5 98 43 12 4.1-28.4 3.0/493=6, ~185=4, ~182=3 H ARG 66 - HB2 GLU 413 far 2 98 3 - 5.3-45.3 H GLU 81 - HB2 GLU 113 far 0 76 0 - 6.8-25.0 H ARG 66 - HB2 GLU 381 far 0 63 0 - 7.2-51.0 H ARG 66 - HB2 GLU 81 far 0 63 0 - 8.3-19.2 H GLU 81 - HB2 GLU 381 far 0 43 0 - 9.4-53.4 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 2.3-21.6 2.1/8211=90, 3835/1.8=85...(14) QD1 LEU 62 - HG2 GLU 413 far 15 99 15 - 3.4-23.5 Violated in 6 structures by 2.36 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 5 assignments used, quality = 0.85: QD2 LEU 62 + HG2 GLU 113 OK 85 100 85 100 3.1-20.7 8211=96, 3834/1.8=82...(15) QD2 LEU 62 - HG2 GLU 413 far 15 100 15 - 4.4-23.3 QD1 LEU 73 - HG2 GLU 113 far 2 98 3 - 5.6-19.5 QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 9.9-21.1 Violated in 7 structures by 2.22 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.71: QD2 LEU 62 + HG3 GLU 113 OK 71 95 75 100 4.2-21.4 2.1/3835=85, 8211/1.8=83...(9) QD2 LEU 62 - HG3 GLU 413 far 14 95 15 - 5.1-22.1 QD1 LEU 73 - HG3 GLU 113 far 2 87 3 - 5.4-20.0 ?HB3 LEU 73 - HG3 GLU 113 far 1 42 3 - 6.3-25.6 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 9.7-20.5 Violated in 17 structures by 2.96 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.69: QD1 LEU 62 + HG3 GLU 113 OK 69 89 78 100 3.5-22.5 3837/1431=66...(10) QD1 LEU 62 - HG3 GLU 413 far 13 89 15 - 4.3-22.8 Violated in 16 structures by 3.04 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 3 out of 9 assignments used, quality = 0.93: QD2 LEU 62 + HA GLU 113 OK 82 100 83 100 1.6-19.7 2.1/3837=79...(28) QD1 LEU 73 + HA ARG 66 OK 42 54 93 83 3.0-5.8 8279=32, 3148/3844=31...(17) QD2 LEU 62 + HA ARG 66 OK 34 57 60 99 3.5-7.4 ~8302=49, 8209/2.5=35...(26) QD2 LEU 62 - HA GLU 413 far 15 100 15 - 3.6-23.8 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 6.1-12.9 QD1 LEU 73 - HA GLU 113 far 0 98 0 - 6.4-19.2 QD1 LEU 73 - HA ARG 366 far 0 54 0 - 9.5-17.3 QD1 LEU 73 - HA GLU 413 far 0 98 0 - 9.9-19.8 Violated in 5 structures by 0.14 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.84: QD1 LEU 62 + HA GLU 113 OK 84 99 85 100 1.6-20.6 8301/3842=63...(26) QD1 LEU 62 - HA GLU 413 far 15 99 15 - 1.7-25.2 ?HB3 LEU 73 - HA ARG 66 poor 7 33 20 - 4.7-8.0 QD1 LEU 62 - HA ARG 66 far 3 55 5 - 4.8-7.9 Violated in 5 structures by 2.39 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 1 out of 8 assignments used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 3.8-5.7 3839/1.8=84, 3842/492=80...(8) QB ALA 116 - HG2 GLU 413 far 0 93 0 - 7.7-25.9 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 7.7-26.5 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 7.9-28.4 HB2 LEU 73 - HG2 GLU 113 far 0 100 0 - 8.3-24.2 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 9.4-23.5 HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 9.6-48.4 Violated in 5 structures by 0.09 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.69: QB ALA 116 + HG3 GLU 113 OK 69 100 70 99 5.1-6.4 3842/1431=73...(5) HB2 LEU 73 - HG3 GLU 113 far 0 100 0 - 7.3-24.3 QB ALA 116 - HG3 GLU 413 far 0 100 0 - 7.4-25.2 Violated in 20 structures by 1.33 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: HG LEU 62 + HG2 GLU 113 OK 75 99 75 100 3.2-26.5 2.1/8211=91, 2.1/3832=79...(11) QB ALA 115 + HG2 GLU 113 OK 30 99 33 94 4.0-6.9 1678/8211=63...(6) HG LEU 62 - HG2 GLU 413 far 15 99 15 - 4.3-49.3 QB ALA 115 - HG2 GLU 413 far 0 99 0 - 7.9-22.9 Violated in 8 structures by 0.40 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 8 assignments used, quality = 0.71: QB ALA 63 + HG2 GLU 113 OK 71 100 78 92 2.0-27.5 3.0/896=66, 1696/4.0=62...(5) QB ALA 63 - HG2 GLU 413 far 15 100 15 - 2.3-26.4 HG3 ARG 70 - HG2 GLU 113 far 4 85 5 - 3.7-30.1 QB ALA 117 - HG2 GLU 413 far 4 71 5 - 4.1-28.1 QG ARG 108 - HG2 GLU 113 far 2 85 3 - 6.1-15.8 QB ALA 117 - HG2 GLU 113 far 0 71 0 - 6.8-8.6 HB3 ARG 78 - HG2 GLU 113 far 0 85 0 - 7.5-28.6 Violated in 8 structures by 3.52 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 13 assignments used, quality = 0.91: QB ALA 116 + HA GLU 113 OK 91 93 100 98 2.4-4.2 1623=59, 8301/3837=41...(15) ?HB3 LEU 73 - HA ARG 66 far 2 48 5 - 4.7-8.0 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 5.4-8.9 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 5.5-15.0 QB ALA 116 - HA ARG 66 far 0 49 0 - 6.8-20.7 QB ALA 116 - HA GLU 413 far 0 93 0 - 7.3-27.2 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 7.6-46.9 QB ALA 116 - HA ARG 366 far 0 49 0 - 7.8-23.4 QG2 THR 56 - HA GLU 113 far 0 78 0 - 8.6-27.2 QG2 THR 56 - HA GLU 413 far 0 78 0 - 8.6-28.2 HB2 LEU 73 - HA GLU 113 far 0 100 0 - 9.4-23.8 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 9.9-49.2 Violated in 4 structures by 0.07 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 9 assignments used, quality = 0.47: QG2 VAL 88 + HA ARG 66 OK 47 53 88 100 1.7-15.6 2425/2.5=51, 8234=46...(27) ?HB3 LEU 73 - HA ARG 66 far 3 55 5 - 4.7-8.0 QG2 VAL 88 - HA ARG 366 far 3 53 5 - 2.5-21.6 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 5.8-19.4 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.1-8.1 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 6.2-23.7 QG1 VAL 119 - HA ARG 66 far 0 29 0 - 8.6-17.6 QG1 VAL 119 - HA ARG 366 far 0 29 0 - 9.8-25.0 Violated in 14 structures by 1.13 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 2 out of 30 assignments used, quality = 0.69: QG1 VAL 88 + HA ARG 66 OK 55 58 95 100 1.6-16.0 2.1/3844=86, 3147/2.5=83...(36) QG1 VAL 88 + HA GLU 113 OK 30 100 35 86 4.9-20.5 2270/3837=33...(14) ?HB3 LEU 73 - HA ARG 66 poor 11 57 20 - 4.7-8.0 QG1 VAL 88 - HA ARG 366 far 3 58 5 - 2.5-21.7 QG1 VAL 88 - HA GLU 413 far 3 100 3 - 5.4-23.6 QG1 VAL 77 - HA GLU 113 far 0 100 0 - 6.4-26.5 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 6.4-13.2 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 6.5-14.8 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 6.6-25.7 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.7-8.9 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 7.0-13.8 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.0-8.1 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 7.2-19.8 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 7.3-10.6 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 7.6-14.3 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 8.1-15.0 QD1 LEU 93 - HA GLU 413 far 0 63 0 - 8.3-27.3 QD2 LEU 118 - HA ARG 366 far 0 55 0 - 8.3-22.8 QD1 LEU 93 - HA ARG 366 far 0 29 0 - 8.4-25.4 QG2 VAL 77 - HA GLU 113 far 0 81 0 - 8.4-24.1 QG2 ILE 100 - HA ARG 66 far 0 56 0 - 8.5-16.8 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 8.8-26.8 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 9.0-15.0 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 9.1-19.6 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 9.1-16.3 QD1 LEU 118 - HA ARG 366 far 0 34 0 - 9.1-23.1 QD2 LEU 118 - HA ARG 66 far 0 55 0 - 9.3-17.0 QD1 LEU 118 - HA ARG 66 far 0 34 0 - 9.3-19.2 HB3 LEU 96 - HA ARG 66 far 0 50 0 - 9.3-18.9 Violated in 4 structures by 0.12 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 3.9-19.5 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 5.7-32.6 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 6.0-48.1 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 6.1-30.9 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 6.2-32.6 HG3 GLN 71 - HG3 GLU 113 far 0 71 0 - 6.3-31.2 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 6.7-51.6 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 7.7-53.1 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 6 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 5.4-20.3 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 6.1-26.6 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 6.5-32.1 HB2 MET 83 - HG2 GLU 113 far 0 97 0 - 8.0-20.4 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 8.6-50.0 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 21 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.6-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 14 22 65 - 2.9-6.9 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 5.1-25.4 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 5.4-30.6 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 5.7-20.5 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 5.7-32.3 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 6.0-13.6 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.0-54.5 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 6.3-55.9 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 6.6-35.3 QB GLU 90 - HB2 ARG 74 far 0 75 0 - 7.8-16.1 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 7.8-51.6 HG3 GLN 64 - HB3 GLU 113 far 0 99 0 - 8.1-32.5 QB GLU 90 - HB2 ARG 374 far 0 75 0 - 8.1-27.4 HG3 GLN 64 - HB3 GLU 413 far 0 99 0 - 8.3-49.7 HG3 GLN 71 - HB3 GLU 113 far 0 71 0 - 8.5-31.4 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 8.6-14.9 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 8.6-15.4 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 9.1-42.4 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 9.3-39.2 HG3 GLN 64 - HB3 GLU 381 far 0 45 0 - 9.6-52.8 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 20 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.3-3.0 3.0=99, 2907/3.0=39...(9) HG3 GLU 85 - HB3 GLU 81 far 4 23 15 - 2.9-12.5 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 4.9-27.2 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 5.0-10.5 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 5.2-56.7 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 5.3-14.6 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 5.4-26.1 HG3 GLU 85 - HB2 ARG 374 far 0 40 0 - 6.2-43.8 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.2-8.6 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 6.6-17.8 HG3 GLU 67 - HB3 GLU 113 far 0 76 0 - 6.9-33.1 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 7.3-54.6 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 7.4-22.0 HG3 GLU 67 - HB3 GLU 381 far 0 30 0 - 7.4-45.6 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 8.0-51.2 HB2 MET 83 - HB3 GLU 381 far 0 43 0 - 8.5-49.1 HG3 GLU 81 - HB2 ARG 374 far 0 69 0 - 8.6-42.0 HG3 GLU 113 - HB2 ARG 74 far 0 73 0 - 8.6-28.7 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 9.0-50.9 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 11 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 5.4-26.1 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 5.6-44.6 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.7-8.0 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 6.1-26.6 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 6.6-24.8 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 7.0-24.1 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 7.4-49.4 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 8.0-51.2 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 8.3-11.3 HB2 ARG 74 - HG3 GLU 113 far 0 100 0 - 8.6-28.7 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 8 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 99 2.2-3.0 3.0=97, 3.0/1431=40...(7) QB GLN 82 - HG3 GLU 113 far 4 71 5 - 3.6-20.0 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 5.0-25.9 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 6.5-27.9 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 7.6-53.0 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 7.7-34.0 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 8.3-49.8 QB GLU 54 - HG3 GLU 413 far 0 99 0 - 9.6-40.3 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 10 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.9-7.8 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 5.1-25.4 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 5.5-45.9 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 5.9-26.0 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 5.9-25.5 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.0-24.1 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 7.8-51.6 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 8.1-10.3 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 8.6-50.2 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 9 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.6-3.0 3.0=100 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 5.0-19.1 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 5.4-25.3 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 6.4-53.8 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 6.8-33.0 QB GLU 54 - HG2 GLU 413 far 0 99 0 - 8.1-41.7 HG LEU 68 - HG2 GLU 113 far 0 90 0 - 8.1-27.2 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 8.5-50.2 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.5-18.3 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 23 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 65 - HA ARG 66 poor 19 31 73 86 3.6-5.6 ~943=21, 1.8/2355=15...(22) HB3 PRO 112 - HA ARG 66 poor 14 52 28 - 3.2-21.0 HB3 PRO 112 - HA ARG 366 far 4 52 8 - 3.9-44.8 HB3 PRO 112 - HA GLU 113 far 2 97 3 - 4.3-5.6 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 4.8-49.3 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 5.7-28.2 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 5.8-25.0 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 6.0-13.0 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 6.0-50.3 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 6.1-46.6 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.2-22.8 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.2-26.3 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 6.7-25.4 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.1-9.0 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.5-8.5 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 8.1-47.0 HB2 LEU 93 - HA ARG 66 far 0 52 0 - 8.2-17.4 QB ARG 46 - HA ARG 66 far 0 57 0 - 8.3-11.4 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 8.5-17.2 HB3 ARG 103 - HA GLU 113 far 0 100 0 - 9.1-15.0 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 9.1-17.5 HG LEU 118 - HA GLU 413 far 0 92 0 - 9.6-52.4 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 31 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 poor 12 49 25 - 3.4-8.6 HB3 GLU 81 - HB2 GLU 113 far 2 83 3 - 3.8-26.5 HB2 ARG 74 - HB2 GLU 81 far 2 67 3 - 3.5-14.8 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.3-8.8 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 4.6-27.4 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.1-7.0 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 5.4-13.2 HB3 ARG 103 - QB GLU 399 far 0 58 0 - 5.6-49.3 HG LEU 122 - QB GLU 399 far 0 49 0 - 5.6-53.8 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 5.8-25.5 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 5.9-51.4 HB2 LEU 93 - HB2 GLU 81 far 0 61 0 - 6.6-19.9 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 6.8-44.2 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 7.5-23.8 HG LEU 118 - QB GLU 99 far 0 49 0 - 7.6-13.9 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 7.7-51.2 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 7.7-24.9 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 8.3-12.6 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 8.3-20.4 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.5-10.2 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 8.7-56.0 HB2 ARG 74 - HB2 GLU 113 far 0 100 0 - 8.7-28.9 HB2 LEU 93 - QB GLU 99 far 0 53 0 - 8.9-12.6 HB3 ARG 103 - HB2 GLU 81 far 0 66 0 - 9.2-24.8 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 9.2-54.8 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 9.2-53.4 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.5-13.7 HB2 ARG 74 - HB2 GLU 413 far 0 100 0 - 9.6-49.0 HB2 LEU 65 - HB2 GLU 381 far 0 37 0 - 9.8-52.5 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 5 assignments used, quality = 1.00: HA PRO 109 + QB GLU 114 OK 100 100 100 100 1.9-5.0 560/1254=68, 553/1260=65...(12) HA PRO 109 - QB GLU 414 far 0 100 0 - 6.2-38.0 HB2 SER 79 - QB GLU 114 far 0 85 0 - 7.8-26.2 HA PRO 126 - QB GLU 114 far 0 65 0 - 8.5-23.5 HA SER 79 - QB GLU 114 far 0 85 0 - 10.0-25.7 Violated in 6 structures by 0.14 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + QB GLU 114 OK 100 100 100 100 2.8-4.6 1260=100, 537/1254=48...(15) H SER 111 - QB GLU 414 far 2 100 3 - 4.9-36.3 H GLN 107 - QB GLU 114 far 0 98 0 - 7.3-9.8 Violated in 15 structures by 0.31 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.9 3.5=96, 1276/2.5=60...(15) H GLU 114 - QB GLU 414 far 5 100 5 - 1.9-36.7 H LEU 118 - QB GLU 114 far 0 100 0 - 5.0-7.4 H GLN 82 - QB GLU 114 far 0 90 0 - 6.0-23.4 H LEU 118 - QB GLU 414 far 0 100 0 - 8.5-37.9 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.6-3.1 4.0=71, 534/1277=62...(20) H ALA 115 - QB GLU 414 far 5 100 5 - 4.3-35.5 H GLY 128 - QB GLU 114 far 0 99 0 - 5.7-23.5 H ARG 70 - QB GLU 114 far 0 90 0 - 7.2-24.5 H VAL 104 - QB GLU 114 far 0 83 0 - 8.2-11.8 H GLY 121 - QB GLU 114 far 0 83 0 - 8.6-10.7 H ARG 70 - QB GLU 414 far 0 90 0 - 8.8-33.7 H GLN 91 - QB GLU 114 far 0 63 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 9 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.5-5.0 3874/2.5=95, 565/3859=88...(7) H ALA 116 - QB GLU 414 far 5 100 5 - 5.6-35.6 H GLY 127 - QB GLU 114 far 0 92 0 - 7.2-23.2 H LEU 89 - QB GLU 114 far 0 100 0 - 7.9-20.0 H LEU 89 - QB GLU 414 far 0 100 0 - 8.4-31.4 H GLN 59 - QB GLU 114 far 0 92 0 - 8.6-25.4 H GLN 59 - QB GLU 414 far 0 92 0 - 8.6-39.2 H LEU 68 - QB GLU 114 far 0 99 0 - 9.7-24.2 H LEU 68 - QB GLU 414 far 0 99 0 - 9.8-33.6 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 6 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 98 100 100 98 4.3-5.4 535/1277=66, 3875/2.5=56...(8) H GLY 110 + QB GLU 114 OK 94 95 100 100 3.0-5.1 1254=95, 537/1260=71...(16) H GLU 113 - QB GLU 414 far 5 100 5 - 3.4-35.0 H GLY 110 - QB GLU 414 far 0 95 0 - 6.6-38.4 H VAL 88 - QB GLU 114 far 0 63 0 - 8.1-19.9 H VAL 88 - QB GLU 414 far 0 63 0 - 8.2-29.4 Violated in 5 structures by 0.04 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.82: HA PRO 109 + HG3 GLU 114 OK 82 100 83 100 1.7-6.5 3867/1.8=83, 3856/2.5=82...(7) HA PRO 126 - QG GLU 354 far 0 64 0 - 7.7-53.7 HA PRO 109 - HG3 GLU 414 far 0 100 0 - 8.5-54.9 HB2 SER 79 - HG3 GLU 114 far 0 85 0 - 9.4-28.6 Violated in 11 structures by 0.58 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.97: H SER 111 + HG3 GLU 114 OK 97 100 98 100 2.1-5.9 1260/2.5=93, 3868/1.8=76...(8) H GLN 107 - HG3 GLU 114 far 0 98 0 - 6.2-12.0 H SER 111 - HG3 GLU 414 far 0 100 0 - 7.2-52.9 Violated in 15 structures by 0.74 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.7-4.6 1276/1.8=84, 1277/2.5=82...(12) H LEU 118 - HG3 GLU 114 far 12 99 13 - 3.6-9.5 H GLU 114 - HG3 GLU 414 far 5 99 5 - 4.8-54.0 H LEU 118 - QG GLU 354 far 0 100 0 - 6.6-46.9 H ARG 123 - QG GLU 354 far 0 60 0 - 7.2-53.3 H GLN 82 - HG3 GLU 114 far 0 89 0 - 7.5-25.7 H ARG 123 - QG GLU 54 far 0 60 0 - 9.3-23.6 Violated in 9 structures by 0.26 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 14 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.6-4.7 1281/1.8=82, 3859/2.5=81...(14) H GLY 121 - QG GLU 354 far 4 83 5 - 4.7-50.3 H ALA 115 - HG3 GLU 414 far 0 99 0 - 7.3-52.3 H GLY 121 - HG3 GLU 114 far 0 81 0 - 7.4-13.3 H GLN 91 - QG GLU 354 far 0 63 0 - 7.4-47.0 H ARG 70 - HG3 GLU 114 far 0 89 0 - 7.5-27.7 H GLY 128 - QG GLU 354 far 0 99 0 - 8.3-48.6 H GLY 128 - HG3 GLU 114 far 0 98 0 - 8.6-26.2 H VAL 104 - HG3 GLU 114 far 0 81 0 - 9.0-14.8 H GLN 91 - HG3 GLU 114 far 0 61 0 - 9.0-20.4 H VAL 104 - QG GLU 354 far 0 83 0 - 9.7-48.5 H ALA 115 - QG GLU 354 far 0 100 0 - 9.8-42.6 H GLY 121 - QG GLU 54 far 0 83 0 - 9.9-24.1 H ARG 70 - HG3 GLU 414 far 0 89 0 - 10.0-50.1 Violated in 6 structures by 0.10 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 5 assignments used, quality = 0.93: H GLY 110 + HG3 GLU 114 OK 86 93 93 100 3.3-6.3 1254/2.5=83, 1253=72...(10) H GLU 113 + HG3 GLU 114 OK 51 99 53 98 3.6-7.3 535/3864=73, 3875/502=63...(5) H GLU 113 - HG3 GLU 414 far 2 99 3 - 5.8-51.7 H GLY 110 - HG3 GLU 414 far 0 93 0 - 8.5-55.3 H VAL 88 - HG3 GLU 114 far 0 61 0 - 8.9-22.8 Violated in 7 structures by 0.15 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 109 + HG2 GLU 114 OK 100 100 100 100 2.0-5.2 3856/2.5=78, 3862/1.8=75...(7) HA PRO 109 - HG2 GLU 414 far 0 100 0 - 7.1-54.8 HB2 SER 79 - HG2 GLU 114 far 0 85 0 - 9.9-28.2 Violated in 6 structures by 0.10 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 2.7-4.4 1260/2.5=95, 3863/1.8=81...(8) H GLN 107 - HG2 GLU 114 far 0 98 0 - 6.1-10.6 H SER 111 - HG2 GLU 414 far 0 100 0 - 6.4-52.8 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 4 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.8-4.1 1276=74, 1277/2.5=69...(10) H LEU 118 - HG2 GLU 114 far 7 98 8 - 4.1-9.3 H GLU 114 - HG2 GLU 414 far 5 95 5 - 4.3-53.4 H GLN 82 - HG2 GLU 114 far 0 99 0 - 7.9-25.1 Violated in 10 structures by 0.26 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 2.4-4.2 1281=92, 3859/2.5=79...(15) H ALA 115 - HG2 GLU 414 far 0 100 0 - 6.5-52.1 H ARG 70 - HG2 GLU 114 far 0 90 0 - 7.1-26.7 H VAL 104 - HG2 GLU 114 far 0 83 0 - 7.9-13.9 H GLY 121 - HG2 GLU 114 far 0 83 0 - 8.0-13.2 H GLY 128 - HG2 GLU 114 far 0 99 0 - 8.8-26.0 H ARG 70 - HG2 GLU 414 far 0 90 0 - 8.9-49.9 H GLN 91 - HG2 GLU 114 far 0 63 0 - 9.6-19.4 Violated in 0 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.89: H GLY 110 + HG2 GLU 114 OK 76 76 100 100 3.5-4.7 1254/2.5=65, 1253/1.8=61...(10) H GLU 113 + HG2 GLU 114 OK 55 95 60 98 4.0-6.7 536/3869=70, 3875/504=64...(5) H GLU 113 - HG2 GLU 414 far 2 95 3 - 5.1-51.5 H GLY 110 - HG2 GLU 414 far 0 76 0 - 7.7-55.2 H VAL 88 - HG2 GLU 114 far 0 87 0 - 8.4-21.7 H VAL 88 - HG2 GLU 414 far 0 87 0 - 9.9-43.8 Violated in 2 structures by 0.02 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 114 - HA GLU 414 far 5 100 5 - 2.9-53.6 H LEU 118 - HA GLU 114 far 5 100 5 - 4.2-7.1 H LEU 118 - HA GLU 414 far 0 100 0 - 8.9-56.1 H GLN 82 - HA GLU 114 far 0 90 0 - 8.9-25.9 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 7 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.5 3.6=100 H ALA 115 - HA GLU 414 far 2 97 3 - 5.2-51.9 H GLY 128 - HA GLU 114 far 0 100 0 - 7.3-25.0 H GLN 91 - HA TYR 52 far 0 52 0 - 7.4-13.3 H GLY 121 - HA GLU 114 far 0 60 0 - 8.2-10.2 H ARG 70 - HA GLU 114 far 0 71 0 - 9.5-28.2 H VAL 104 - HA GLU 114 far 0 60 0 - 9.6-13.3 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 8 assignments used, quality = 0.96: H ALA 116 + HA GLU 114 OK 96 100 100 96 3.6-4.6 565/3.6=53, 962=41...(8) H GLN 59 - HA TYR 52 far 0 58 0 - 5.9-8.3 H ALA 116 - HA GLU 414 far 0 100 0 - 5.9-53.5 H GLN 59 - HA GLU 414 far 0 92 0 - 7.3-57.5 H GLN 59 - HA GLU 114 far 0 92 0 - 7.3-28.7 H GLY 127 - HA GLU 114 far 0 92 0 - 8.3-25.4 H GLN 101 - HA TYR 52 far 0 65 0 - 8.5-12.0 H LEU 89 - HA TYR 52 far 0 68 0 - 9.7-16.1 Violated in 20 structures by 0.51 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HA GLU 114 OK 93 95 100 98 5.1-5.5 536/2.9=75, 564/3.6=57...(7) H GLU 113 - HA GLU 414 far 5 95 5 - 4.5-51.3 H GLY 110 - HA GLU 114 far 0 76 0 - 6.0-7.8 H GLY 110 - HA GLU 414 far 0 76 0 - 9.0-54.8 Violated in 20 structures by 0.97 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 28 assignments used, quality = 0.25: QD2 LEU 118 + HG3 GLU 114 OK 25 98 30 85 2.4-8.0 3879/1.8=43, 3880/2.5=30...(10) QD1 LEU 118 - HG3 GLU 114 poor 19 68 28 - 2.9-8.6 QD2 LEU 86 - HG3 GLU 114 far 2 90 3 - 2.9-15.9 QG1 VAL 77 - HG3 GLU 114 far 0 100 0 - 5.3-29.3 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 5.4-27.1 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.7-51.1 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 6.1-24.6 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 6.4-11.3 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.7-21.4 QD1 ILE 100 - QG GLU 54 far 0 66 0 - 6.7-11.8 QG2 VAL 77 - HG3 GLU 114 far 0 83 0 - 6.8-26.8 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 7.3-21.7 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 7.5-24.0 QG2 ILE 100 - QG GLU 54 far 0 98 0 - 7.5-11.4 QG2 VAL 77 - HG3 GLU 414 far 0 83 0 - 7.7-26.0 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 7.8-16.2 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 7.9-21.5 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 7.9-13.4 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 8.1-21.3 QG1 VAL 77 - HG3 GLU 414 far 0 100 0 - 8.2-27.8 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 9.0-25.5 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.5-14.4 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 9.6-18.0 QD1 LEU 93 - HG3 GLU 414 far 0 60 0 - 9.6-24.1 QG1 VAL 88 - QG GLU 354 far 0 99 0 - 9.8-20.6 QG1 VAL 88 - QG GLU 54 far 0 99 0 - 10.0-16.7 Violated in 18 structures by 2.50 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 19 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 54 far 2 99 3 - 3.7-15.1 HG2 GLU 76 - HG3 GLU 114 far 0 99 0 - 4.2-35.7 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 4.9-47.5 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 5.8-55.4 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 6.5-23.5 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 6.8-28.9 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 7.3-10.6 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.8-11.5 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 8.4-57.0 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 8.6-26.4 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 8.6-14.8 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 8.8-50.8 QG GLN 105 - QG GLU 354 far 0 98 0 - 9.2-32.2 HG2 GLU 81 - HG3 GLU 414 far 0 76 0 - 9.5-46.8 HB2 PRO 58 - HG3 GLU 414 far 0 100 0 - 9.6-52.9 HG2 GLU 85 - HG3 GLU 414 far 0 100 0 - 9.8-47.7 HG2 GLU 67 - HG3 GLU 114 far 0 83 0 - 9.8-30.6 HG2 GLU 76 - HG3 GLU 414 far 0 99 0 - 9.9-53.8 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 11 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 76 - HG2 GLU 114 far 0 95 0 - 5.0-34.3 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.5-9.7 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 5.7-21.6 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 5.8-55.4 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.9-20.7 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 8.9-13.8 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 9.1-47.1 HG3 GLU 85 - HG2 GLU 414 far 0 96 0 - 9.3-47.7 HG3 GLU 76 - HG2 GLU 414 far 0 95 0 - 9.6-53.9 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 9.6-26.6 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 2 out of 18 assignments used, quality = 0.56: QD2 LEU 118 + HG2 GLU 114 OK 42 98 45 95 1.9-7.4 3876/1.8=80, 3880/2.5=34...(9) QD1 LEU 118 + HG2 GLU 114 OK 23 68 40 86 2.9-8.0 ~3876=50, 3924/3867=23...(9) QG1 VAL 77 - HG2 GLU 114 far 2 100 3 - 4.1-29.0 QD2 LEU 86 - HG2 GLU 114 far 2 90 3 - 4.0-15.6 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 5.8-20.5 QG2 VAL 77 - HG2 GLU 114 far 0 83 0 - 6.3-26.6 QG2 VAL 77 - HG2 GLU 414 far 0 83 0 - 6.5-26.0 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 6.5-15.8 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 6.6-12.6 QG1 VAL 77 - HG2 GLU 414 far 0 100 0 - 7.1-27.8 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 7.3-21.0 QD2 LEU 118 - HG2 GLU 414 far 0 98 0 - 7.8-25.3 QD1 LEU 93 - HG2 GLU 414 far 0 60 0 - 8.7-23.6 QD1 ILE 100 - HG2 GLU 114 far 0 68 0 - 9.0-16.9 QD1 LEU 118 - HG2 GLU 414 far 0 68 0 - 9.3-27.8 QG2 ILE 100 - HG2 GLU 414 far 0 99 0 - 9.5-26.0 Violated in 15 structures by 1.22 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 18 assignments used, quality = 0.88: QD2 LEU 118 + QB GLU 114 OK 78 98 80 99 3.2-6.6 3876/2.5=80, 3879/2.5=49...(15) QD1 LEU 118 + QB GLU 114 OK 48 68 73 97 3.4-6.6 ~3876=49, 3924/3856=32...(15) QG1 VAL 77 - QB GLU 114 far 5 100 5 - 4.3-26.6 QD2 LEU 86 - QB GLU 114 far 5 90 5 - 3.1-14.6 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.0-18.5 QG2 VAL 77 - QB GLU 414 far 0 83 0 - 6.2-12.4 QG1 VAL 77 - QB GLU 414 far 0 100 0 - 6.2-14.0 QG2 VAL 77 - QB GLU 114 far 0 83 0 - 6.3-24.4 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 6.3-08.6 QD2 LEU 118 - QB GLU 414 far 0 98 0 - 6.7-12.5 QD1 LEU 93 - QB GLU 114 far 0 60 0 - 6.8-11.0 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 7.5-13.5 QD1 LEU 118 - QB GLU 414 far 0 68 0 - 7.9-13.9 QD1 LEU 93 - QB GLU 414 far 0 60 0 - 8.7-11.4 QG2 ILE 100 - QB GLU 414 far 0 99 0 - 9.4-13.5 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.6-14.9 Violated in 12 structures by 0.35 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 7 assignments used, quality = 0.00: QG1 VAL 119 - HA TYR 52 far 0 65 0 - 6.5-15.8 QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.7-9.1 QG2 VAL 88 - HA GLU 114 far 0 98 0 - 6.9-20.7 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 7.0-32.6 QG2 VAL 88 - HA GLU 414 far 0 98 0 - 7.3-22.2 QG2 VAL 88 - HA TYR 52 far 0 65 0 - 8.4-16.2 QG1 VAL 119 - HA GLU 414 far 0 98 0 - 9.0-28.5 Violated in 20 structures by 2.23 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 0 out of 25 assignments used, quality = 0.00: QD2 LEU 118 - HA GLU 114 far 11 63 18 - 3.8-7.3 QD2 LEU 86 - HA GLU 114 far 0 100 0 - 5.6-16.9 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 6.0-15.1 QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.0-10.6 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 6.4-33.8 QG1 VAL 77 - HA GLU 114 far 0 90 0 - 6.6-29.4 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 6.7-10.3 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.0-36.7 QQG VAL 104 - HA TYR 52 far 0 58 0 - 7.0-9.5 QD2 LEU 118 - HA GLU 414 far 0 63 0 - 7.3-27.4 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.7-21.4 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 7.8-14.9 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 7.9-22.9 QD1 LEU 122 - HA TYR 52 far 0 53 0 - 8.3-15.9 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 8.6-11.9 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 8.8-29.3 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.9-12.2 QG1 VAL 77 - HA GLU 414 far 0 90 0 - 9.0-27.3 QG2 VAL 77 - HA GLU 114 far 0 100 0 - 9.1-27.0 QG2 VAL 77 - HA GLU 414 far 0 100 0 - 9.1-25.6 QQG VAL 104 - HA GLU 414 far 0 92 0 - 9.3-11.3 QD1 LEU 122 - HA TYR 352 far 0 53 0 - 9.4-36.9 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.5-16.5 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.9-16.5 QD2 LEU 86 - HA TYR 352 far 0 68 0 - 9.9-27.7 Violated in 18 structures by 0.93 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.9-3.8 3959=73, 2.1/3960=71...(19) QG1 VAL 119 + HA ALA 115 OK 39 92 63 67 3.0-6.8 3959=23, 8239/586=19...(7) QG2 VAL 88 - HA ALA 115 far 0 92 0 - 5.8-17.4 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 6.3-16.5 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 6.7-27.2 QG2 VAL 88 - HA ALA 415 far 0 92 0 - 7.1-24.6 Violated in 2 structures by 0.02 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 4 out of 31 assignments used, quality = 0.97: QD2 LEU 118 + HA ALA 115 OK 88 92 100 96 1.7-3.3 2.1/3942=48, 2.1/3888=29...(21) QD1 LEU 118 + HA ALA 115 OK 57 61 100 94 1.5-3.4 3942=49, 2.1/3888=29...(18) QD2 LEU 118 + HA ALA 116 OK 22 98 33 69 4.4-6.2 2.1/3888=20, 1297/3.6=20...(9) QG2 ILE 100 + HA ALA 116 OK 22 99 60 36 3.2-10.9 1610/3883=23, 1677/2.9=4...(7) QD1 LEU 118 - HA ALA 116 poor 13 68 33 60 4.3-5.8 2.1/3888=20, ~974=14...(9) QG2 ILE 100 - HA ALA 115 far 12 94 13 - 4.2-11.4 QD1 LEU 93 - HA ALA 116 far 5 60 8 - 3.4-11.9 QD1 LEU 93 - HA ALA 115 far 1 53 3 - 4.1-9.5 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 5.1-12.4 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 5.7-35.0 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 5.9-17.4 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 6.3-17.9 QD2 LEU 86 - HA ALA 115 far 0 82 0 - 6.4-14.8 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 6.4-15.5 QD1 LEU 93 - HA ALA 416 far 0 60 0 - 6.5-31.0 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 6.6-32.1 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 6.7-27.3 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 6.7-13.0 QG1 VAL 77 - HA ALA 115 far 0 95 0 - 7.3-27.3 QD1 LEU 93 - HA ALA 415 far 0 53 0 - 7.4-28.3 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 7.5-29.5 QG1 VAL 88 - HA ALA 415 far 0 95 0 - 8.0-24.7 QG1 VAL 77 - HA ALA 415 far 0 95 0 - 8.3-25.0 QG2 VAL 77 - HA ALA 415 far 0 75 0 - 8.3-23.3 QG2 VAL 77 - HA ALA 115 far 0 75 0 - 8.4-25.0 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.6-16.8 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 8.9-32.5 HB3 LEU 96 - HA ALA 416 far 0 93 0 - 9.2-60.2 QD2 LEU 86 - HA ALA 116 far 0 90 0 - 9.5-15.9 QG1 VAL 77 - HA ALA 116 far 0 100 0 - 9.7-24.5 QD2 LEU 86 - HA ALA 415 far 0 82 0 - 10.0-22.3 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 62 + HA ALA 116 OK 78 92 85 100 1.8-16.9 1619/2.1=96, 978/2.9=68...(25) QD1 LEU 62 + HA ALA 115 OK 71 84 85 100 4.2-18.0 8310/3.0=64, 978/3.6=61...(12) QD1 LEU 62 - HA ALA 416 far 14 92 15 - 1.9-28.2 QD1 LEU 62 - HA ALA 415 far 11 84 13 - 4.7-26.5 Violated in 3 structures by 1.63 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 2 out of 7 assignments used, quality = 0.95: QD2 LEU 62 + HA ALA 116 OK 82 97 85 100 2.2-16.6 8208/2.1=90, ~1619=85...(24) QD2 LEU 62 + HA ALA 115 OK 72 89 80 100 4.4-17.6 1678/2.1=84, 8208/5.0=63...(12) QD2 LEU 62 - HA ALA 416 far 14 97 15 - 3.8-27.6 QD2 LEU 62 - HA ALA 415 far 11 89 13 - 5.4-25.0 QD1 LEU 73 - HA ALA 115 far 0 82 0 - 8.2-18.1 QD1 LEU 73 - HA ALA 116 far 0 90 0 - 9.4-17.9 QD1 LEU 73 - HA ALA 415 far 0 82 0 - 9.8-20.5 Violated in 3 structures by 1.35 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 2 out of 21 assignments used, quality = 0.99: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.5-4.9 1682/2.1=60, ~3686=42...(18) HB2 LEU 62 + HA ALA 116 OK 40 94 43 99 4.5-23.0 ~8139=53, ~1619=38...(17) HB2 LEU 62 - HA ALA 416 far 7 94 8 - 5.1-54.4 HG LEU 89 - HA ALA 115 far 3 68 5 - 4.7-19.0 HG LEU 89 - HA ALA 416 far 3 61 5 - 3.1-58.1 HG LEU 89 - HA ALA 415 far 2 68 3 - 4.9-54.7 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 5.6-12.8 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 5.8-12.4 HG LEU 89 - HA ALA 116 far 0 61 0 - 5.8-16.7 QB LEU 84 - HA ALA 415 far 0 100 0 - 6.2-32.6 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.7-9.6 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 7.0-9.9 QB LEU 84 - HA ALA 115 far 0 100 0 - 7.4-19.4 HB2 LEU 86 - HA ALA 115 far 0 99 0 - 7.6-17.5 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.7-24.1 QB LEU 84 - HA ALA 416 far 0 95 0 - 7.7-35.4 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 7.8-52.3 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 8.0-11.3 QB LEU 84 - HA ALA 116 far 0 95 0 - 8.6-17.5 QE MET 83 - HA ALA 115 far 0 90 0 - 8.9-18.7 QE MET 83 - HA ALA 415 far 0 90 0 - 9.8-19.8 Violated in 1 structures by 0.04 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 23 assignments used, quality = 0.96: HG LEU 118 + HA ALA 115 OK 90 92 100 98 1.7-3.4 2.1/3942=68, 2.1/3937=35...(13) HG LEU 118 + HA ALA 116 OK 62 84 98 76 3.6-5.0 1293/3.6=43, 974/2.9=22...(7) HB3 ARG 103 - HA ALA 115 far 5 100 5 - 4.7-10.1 HB3 ARG 103 - HA ALA 116 far 2 95 3 - 4.4-10.6 HB3 GLU 113 - HA ALA 415 far 0 100 0 - 5.6-50.7 QB ALA 61 - HA ALA 116 far 0 61 0 - 5.6-19.0 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 5.7-13.8 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 5.9-8.6 QB ALA 61 - HA ALA 416 far 0 61 0 - 6.6-29.9 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.0-8.1 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.0-8.3 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.1-9.3 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.3-8.4 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 7.3-13.1 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.5-11.8 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 7.6-53.0 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.1-51.0 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.1-21.4 HB2 LEU 93 - HA ALA 416 far 0 89 0 - 9.2-57.9 QB ALA 61 - HA ALA 115 far 0 68 0 - 9.2-18.8 HB3 GLU 81 - HA ALA 115 far 0 83 0 - 9.3-26.1 HB2 ARG 124 - HA ALA 116 far 0 70 0 - 9.7-15.6 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.9-27.6 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 25 assignments used, quality = 0.99: HG2 PRO 109 + HA ALA 115 OK 90 92 100 98 2.1-4.7 1.8/3887=40, ~1682=31...(17) QB GLU 114 + HA ALA 115 OK 69 76 100 90 3.8-4.7 3859/3.0=39, ~1281=21...(14) HB3 PRO 58 + HA ALA 116 OK 68 82 83 100 2.1-20.2 8252=64, 2138/2.1=55...(23) QB GLN 59 - HA ALA 116 poor 17 77 23 - 4.3-24.0 HB3 PRO 58 - HA ALA 416 far 10 82 13 - 2.3-58.0 QB GLN 59 - HA ALA 416 far 2 77 3 - 4.8-42.0 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 5.1-7.9 QB GLN 105 - HA ALA 115 far 0 100 0 - 6.4-9.8 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.5-21.3 QB GLU 114 - HA ALA 415 far 0 76 0 - 6.5-35.4 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-7.3 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.7-9.0 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 6.8-55.6 QB PRO 75 - HA ALA 415 far 0 100 0 - 6.8-30.0 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 7.0-15.6 QB GLN 59 - HA ALA 115 far 0 85 0 - 7.0-24.0 QB GLN 59 - HA ALA 415 far 0 85 0 - 7.0-40.1 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.1-8.6 QB GLU 114 - HA ALA 416 far 0 68 0 - 8.0-37.2 QB GLN 105 - HA ALA 116 far 0 95 0 - 8.7-12.4 HG3 PRO 97 - HA ALA 115 far 0 98 0 - 8.9-15.8 QB PRO 75 - HA ALA 115 far 0 100 0 - 9.2-26.7 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 9.3-62.5 QB PRO 75 - HA ALA 416 far 0 95 0 - 9.9-32.9 QG PRO 126 - HA ALA 115 far 0 76 0 - 9.9-20.4 Violated in 1 structures by 0.02 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 3 out of 24 assignments used, quality = 0.99: HB VAL 119 + HA ALA 116 OK 93 98 95 100 2.6-5.5 3960=96, 2.1/3959=50...(14) HG2 PRO 58 + HA ALA 116 OK 77 100 78 99 2.8-21.7 2.3/8252=62, 2.3/2136=50...(18) HG3 GLU 114 + HA ALA 115 OK 43 92 50 93 2.9-6.4 3865/3.0=45, 2.5/8118=33...(9) HG2 PRO 58 - HA ALA 416 far 10 100 10 - 3.7-60.1 HB2 LEU 89 - HA ALA 416 far 5 100 5 - 4.4-55.9 HB VAL 119 - HA ALA 115 far 0 92 0 - 5.9-9.2 HG3 GLU 85 - HA ALA 115 far 0 95 0 - 6.0-18.5 HG3 GLU 85 - HA ALA 415 far 0 95 0 - 6.0-53.3 QG GLU 54 - HA ALA 416 far 0 100 0 - 6.0-46.6 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 6.9-9.6 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 6.9-17.0 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 7.0-16.3 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 7.0-52.6 HG3 GLU 85 - HA ALA 416 far 0 100 0 - 7.1-56.6 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 7.1-23.1 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 7.7-15.3 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 8.1-63.2 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 8.3-57.8 HG3 GLU 76 - HA ALA 415 far 0 68 0 - 8.7-50.5 QG GLU 54 - HA ALA 415 far 0 95 0 - 9.1-44.1 HG2 PRO 97 - HA ALA 115 far 0 68 0 - 9.3-17.4 HG3 GLU 114 - HA ALA 415 far 0 92 0 - 9.5-52.2 HG3 GLU 85 - HA ALA 116 far 0 100 0 - 9.5-17.5 QG GLU 54 - HA ALA 116 far 0 100 0 - 9.5-24.9 Violated in 5 structures by 0.11 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 3 out of 14 assignments used, quality = 0.98: HZ PHE 92 + HA ALA 116 OK 86 96 90 100 1.9-18.2 117=93, 176/2.1=66...(19) HE22 GLN 59 + HA ALA 116 OK 76 97 80 98 2.2-24.1 856/2.1=67, ~850=47...(15) QD PHE 92 + HA ALA 116 OK 28 93 30 98 4.9-15.4 3.8/117=50, 2.2/3893=42...(18) HE22 GLN 107 - HA ALA 115 poor 17 95 38 47 4.4-8.3 3919/3942=21...(5) HE22 GLN 59 - HA ALA 416 far 15 97 15 - 2.3-59.0 HZ PHE 92 - HA ALA 416 far 10 96 10 - 3.0-56.5 HE22 GLN 107 - HA ALA 116 far 5 100 5 - 5.1-11.2 HE22 GLN 59 - HA ALA 415 far 5 91 5 - 4.2-57.0 HZ PHE 92 - HA ALA 115 far 4 88 5 - 4.4-18.0 QD PHE 92 - HA ALA 416 far 2 93 3 - 5.3-38.7 QD PHE 92 - HA ALA 115 far 0 86 0 - 5.6-15.4 HZ PHE 92 - HA ALA 415 far 0 88 0 - 6.1-53.9 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.5-25.1 QD PHE 92 - HA ALA 415 far 0 86 0 - 7.0-35.9 Violated in 2 structures by 1.03 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.82: QE PHE 92 + HA ALA 116 OK 74 83 90 100 2.8-15.3 2.2/117=84, 1657/2.1=71...(21) QE PHE 92 + HA ALA 115 OK 29 75 40 97 4.0-15.3 1688/2.1=55, ~1687=46...(12) QE PHE 92 - HA ALA 416 far 8 83 10 - 3.4-39.2 QE PHE 92 - HA ALA 415 far 4 75 5 - 5.4-36.6 Violated in 2 structures by 0.85 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 14 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.6-2.8 2.9=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.5 3.6=100 H GLN 59 + HA ALA 116 OK 53 89 63 95 3.8-24.2 840/2.1=46, 4.3/8252=35...(17) H GLN 59 - HA ALA 416 far 0 89 0 - 5.2-59.0 H LEU 89 - HA ALA 416 far 0 100 0 - 6.2-54.7 H GLY 127 - HA ALA 115 far 0 81 0 - 7.5-22.2 H GLN 101 - HA ALA 116 far 0 97 0 - 7.7-14.4 H LEU 89 - HA ALA 415 far 0 95 0 - 7.8-51.4 H LEU 89 - HA ALA 115 far 0 95 0 - 8.1-18.6 H LEU 89 - HA ALA 116 far 0 100 0 - 8.4-17.2 H GLN 59 - HA ALA 115 far 0 81 0 - 8.4-24.3 H GLN 59 - HA ALA 415 far 0 81 0 - 8.8-56.8 H GLN 101 - HA ALA 115 far 0 91 0 - 9.0-13.9 H GLY 127 - HA ALA 116 far 0 89 0 - 9.4-20.4 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 8 assignments used, quality = 1.00: H GLU 114 + HA ALA 115 OK 94 99 100 95 4.9-5.3 534/3.0=76, 1689/2.1=38...(8) H LEU 118 + HA ALA 115 OK 91 97 100 94 3.0-3.8 586=51, 3921/3942=37...(10) H LEU 118 + HA ALA 116 OK 85 89 100 96 3.6-4.8 574/3.6=65, 586=45...(9) H GLU 114 - HA ALA 116 far 0 93 0 - 6.4-7.0 H GLU 114 - HA ALA 415 far 0 99 0 - 7.1-50.2 H ARG 123 - HA ALA 116 far 0 79 0 - 8.1-10.2 H ARG 123 - HA ALA 115 far 0 87 0 - 9.1-12.3 H GLU 114 - HA ALA 416 far 0 93 0 - 9.5-52.4 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 9 assignments used, quality = 0.99: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.7-2.9 3.0=100 H ALA 115 + HA ALA 116 OK 31 92 35 96 4.9-5.4 1285/2.1=61, 565/2.9=61...(12) H VAL 104 - HA ALA 115 far 0 97 0 - 5.3-8.7 H GLY 121 - HA ALA 116 far 0 91 0 - 5.5-6.6 H VAL 104 - HA ALA 116 far 0 91 0 - 5.6-9.8 H GLY 121 - HA ALA 115 far 0 97 0 - 6.5-8.2 H GLY 128 - HA ALA 115 far 0 90 0 - 7.6-21.4 H GLY 128 - HA ALA 116 far 0 82 0 - 9.6-20.1 H ALA 115 - HA ALA 415 far 0 98 0 - 9.7-50.9 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 8 assignments used, quality = 0.96: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.7-3.9 1624=91, 1294/2.9=78...(10) QG2 THR 56 + HA GLU 53 OK 21 70 33 92 3.7-6.4 ~2101=33, ~2120=32...(12) QB ALA 116 - HA ALA 417 far 0 96 0 - 7.4-33.4 QB ALA 116 - HA GLU 353 far 0 93 0 - 8.4-33.0 QG2 THR 56 - HA GLU 353 far 0 70 0 - 8.5-34.3 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.5-22.5 HG3 GLN 91 - HA GLU 353 far 0 79 0 - 9.5-60.0 HG3 GLN 91 - HA GLU 53 far 0 79 0 - 9.9-16.3 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 14 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.9 3.0=100 HB3 PRO 98 - HA GLU 53 far 5 93 5 - 3.0-16.5 HB2 GLU 53 - HA GLU 353 far 2 98 3 - 5.0-67.0 HB3 GLN 101 - HA GLU 53 far 2 65 3 - 5.0-13.9 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 7.2-11.1 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.7-9.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 7.8-10.2 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.9-9.5 HB VAL 104 - HA ALA 117 far 0 97 0 - 7.9-12.3 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 8.2-19.7 HB VAL 104 - HA GLU 53 far 0 94 0 - 9.0-16.2 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.2-15.4 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 9.3-59.4 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 9.5-61.8 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 3 assignments used, quality = 0.38: HB3 ASP 120 + HA ALA 117 OK 38 60 65 97 4.2-5.5 1.8/1492=73, 1485=58...(5) HB3 ASP 120 - HA GLU 353 far 0 57 0 - 6.0-64.8 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 7.9-10.3 Violated in 20 structures by 1.36 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 99 100 100 99 2.6-3.8 1492=91, 1.8/1485=70...(5) QB TYR 52 + HA GLU 53 OK 61 79 95 81 4.5-5.1 ~2073=26, ~799=26...(9) QB TYR 52 - HA GLU 353 far 4 79 5 - 3.8-46.3 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 6.7-63.6 QB TYR 52 - HA ALA 417 far 0 83 0 - 9.7-40.7 Violated in 1 structures by 0.01 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.52: HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 3.5-4.9 907/3.7=54, 895/3.0=42...(11) HB3 ASP 120 - QB ALA 117 far 4 78 5 - 5.6-6.5 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 9.1-36.5 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 9.4-25.7 Violated in 16 structures by 0.32 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 2.9=100 H ALA 61 - HA GLU 53 far 0 67 0 - 6.9-8.2 H GLY 94 - HA GLU 53 far 0 94 0 - 8.5-12.2 H ALA 61 - HA ALA 117 far 0 71 0 - 9.5-27.0 H GLY 94 - HA GLU 353 far 0 94 0 - 9.6-65.1 H ALA 61 - HA GLU 353 far 0 67 0 - 9.7-60.7 H ALA 117 - HA ALA 417 far 0 100 0 - 9.7-60.7 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 71 - QB ALA 63 far 0 61 0 - 7.3-12.0 H GLN 82 - QB ALA 363 far 0 43 0 - 8.2-21.9 H GLU 85 - QB ALA 63 far 0 64 0 - 9.6-19.2 H GLU 85 - QB ALA 417 far 0 100 0 - 9.9-25.5 Violated in 20 structures by 5.95 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 2 out of 5 assignments used, quality = 0.96: H ASP 120 + HA ALA 117 OK 82 96 100 85 3.5-4.3 625=54, 1494/1485=44 H ALA 55 + HA GLU 53 OK 80 100 100 80 3.4-4.2 810/3.0=32, 4.7/718=29...(7) H ALA 55 - HA GLU 353 far 0 100 0 - 7.7-67.6 H ALA 55 - HA ALA 417 far 0 98 0 - 8.0-64.5 H ASP 120 - HA GLU 353 far 0 99 0 - 8.6-63.9 Violated in 18 structures by 0.15 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: H GLU 85 - HB2 LEU 418 far 0 98 0 - 8.9-53.9 Violated in 20 structures by 74.32 A. Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.97: H VAL 104 + HB2 LEU 118 OK 83 87 98 98 3.3-5.0 ~3586=47, ~3941=39...(12) H GLY 121 + HB2 LEU 118 OK 80 87 100 93 5.1-5.5 1857/3.0=77, 3909/1.8=40...(7) H GLY 128 - HB2 LEU 118 far 5 99 5 - 4.8-18.0 H ALA 115 - HB2 LEU 118 far 2 100 3 - 4.0-7.8 Violated in 1 structures by 0.02 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 8 assignments used, quality = 0.00: H GLU 85 -?HB3 LEU 73 far 3 52 5 - 4.3-12.5 H GLU 85 - HB3 LEU 418 far 0 98 0 - 8.3-53.1 Violated in 20 structures by 2.64 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.95: H GLY 121 + HB3 LEU 118 OK 80 87 100 92 5.3-5.7 1857/3.0=77, 3907/1.8=39...(7) H VAL 104 + HB3 LEU 118 OK 77 87 90 99 4.3-6.4 3.0/3586=65, 3907/1.8=40...(12) H GLY 128 - HB3 LEU 118 far 7 99 8 - 3.6-18.4 H ALA 115 - HB3 LEU 118 far 2 100 3 - 5.4-8.0 Violated in 11 structures by 0.22 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 122 - HG LEU 118 far 0 95 0 - 6.3-9.2 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 7.1-11.6 HA ARG 108 - HG LEU 118 far 0 87 0 - 7.8-9.5 HB2 SER 111 - HG LEU 118 far 0 96 0 - 8.2-10.8 HA ARG 123 - HG LEU 118 far 0 60 0 - 8.5-12.3 Violated in 20 structures by 2.71 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - HG LEU 118 far 2 96 3 - 4.8-7.2 Violated in 20 structures by 2.58 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.6-1.9 3916/2.1=71, 3921/2.1=67...(14) H GLU 114 - HG LEU 118 far 0 97 0 - 6.4-7.9 H GLU 114 - HG LEU 418 far 0 97 0 - 9.3-51.8 Violated in 1 structures by 0.01 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 3 out of 4 assignments used, quality = 1.00: H ALA 115 + HG LEU 118 OK 94 99 98 98 4.4-5.4 1286/2.1=44, ~3942=44...(12) H VAL 104 + HG LEU 118 OK 77 97 83 96 4.3-7.0 ~3941=47, ~3938=45...(11) H GLY 121 + HG LEU 118 OK 76 97 83 95 5.1-6.1 619/4.3=55, 621/3943=45...(8) H GLY 128 - HG LEU 118 far 0 92 0 - 6.4-19.9 Violated in 4 structures by 0.02 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 7 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.9-4.5 2.7/3934=84, 4.0/3933=68...(16) QD PHE 92 - QD2 LEU 118 far 9 87 10 - 4.9-10.0 HZ PHE 92 - QD2 LEU 118 far 7 99 8 - 5.4-11.7 HE22 GLN 59 - QD2 LEU 118 far 7 93 8 - 5.8-17.9 HZ PHE 92 - QD2 LEU 418 far 5 99 5 - 6.0-29.8 HE22 GLN 59 - QD2 LEU 418 far 5 93 5 - 4.7-30.9 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 6.5-14.9 Violated in 4 structures by 0.03 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.98: HE21 GLN 107 + QD2 LEU 118 OK 95 100 95 100 1.7-5.8 2.7/3934=80, 1.7/3914=74...(20) H GLN 107 + QD2 LEU 118 OK 70 85 83 100 3.1-6.4 3.4/3933=73...(16) H SER 111 - QD2 LEU 118 poor 16 65 25 - 4.4-7.1 H SER 111 - QD2 LEU 418 far 0 65 0 - 9.8-23.3 Violated in 1 structures by 0.02 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-3.5 3921/2.1=64, 3912/2.1=64...(15) H GLU 114 - QD2 LEU 118 far 2 97 3 - 4.9-7.4 H GLU 114 - QD2 LEU 418 far 0 97 0 - 6.6-25.1 H GLN 82 - QD2 LEU 418 far 0 98 0 - 8.4-25.6 H GLN 82 - QD2 LEU 118 far 0 98 0 - 9.3-17.5 Violated in 3 structures by 0.04 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 3 out of 6 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 94 99 95 100 3.4-5.7 1286=53, 3865/3876=45...(25) H VAL 104 + QD2 LEU 118 OK 72 97 78 97 2.3-6.1 3.0/3938=62, ~3941=39...(17) H GLY 121 + QD2 LEU 118 OK 24 97 30 84 5.0-6.6 619/887=51, 1318/2.1=24...(7) H GLY 128 - QD2 LEU 118 far 9 92 10 - 4.3-17.3 H ALA 115 - QD2 LEU 418 far 0 99 0 - 8.7-25.6 H ARG 70 - QD2 LEU 418 far 0 99 0 - 9.2-21.0 Violated in 1 structures by 0.02 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 7 assignments used, quality = 0.97: HE22 GLN 107 + QD1 LEU 118 OK 97 100 98 100 1.7-5.8 2.7/3936=92, 3914/2.1=86...(15) HE22 GLN 59 - QD1 LEU 118 far 14 93 15 - 5.8-20.1 HZ PHE 92 - QD1 LEU 118 poor 10 99 38 28 4.8-13.7 627/1313=13, 117/3942=12...(4) QD PHE 92 - QD1 LEU 118 poor 9 87 48 21 4.8-10.7 3571/3941=16, 148/8292=3...(4) HE22 GLN 59 - QD1 LEU 418 far 7 93 8 - 4.9-32.0 HZ PHE 92 - QD1 LEU 418 far 2 99 3 - 5.7-29.2 QD PHE 92 - QD1 LEU 418 far 0 87 0 - 7.2-14.0 Violated in 2 structures by 0.08 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.98: HE21 GLN 107 + QD1 LEU 118 OK 92 100 93 100 1.9-7.1 2.7/3936=84, 4.0/3935=69...(15) H GLN 107 + QD1 LEU 118 OK 76 85 90 100 3.2-6.6 3.4/3935=79...(14) H SER 111 - QD1 LEU 118 poor 20 65 30 - 4.3-7.0 Violated in 1 structures by 0.01 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 1.9-3.5 3916/2.1=72, 3912/2.1=69...(14) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.3-7.2 H GLU 114 - QD1 LEU 418 far 0 97 0 - 8.3-26.4 H GLN 82 - QD1 LEU 418 far 0 98 0 - 9.0-24.8 H GLN 82 - QD1 LEU 118 far 0 98 0 - 9.9-17.8 Violated in 1 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 3 out of 5 assignments used, quality = 0.98: H ALA 115 + QD1 LEU 118 OK 90 90 100 99 3.6-5.0 3.0/3942=64, 573/3924=38...(23) H VAL 104 + QD1 LEU 118 OK 63 100 65 97 2.3-5.9 3.0/3941=67, ~3938=37...(14) H GLY 121 + QD1 LEU 118 OK 36 100 45 80 5.0-6.5 619/4.1=50, 1318/2.1=25...(6) H GLY 128 - QD1 LEU 118 far 8 76 10 - 4.3-17.4 H ARG 70 - QD1 LEU 418 far 0 100 0 - 9.8-23.5 Violated in 7 structures by 0.04 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 118 far 0 100 0 - 7.3-11.5 H LEU 62 - QD1 LEU 118 far 0 97 0 - 8.9-18.7 H LEU 62 - QD1 LEU 418 far 0 97 0 - 9.2-28.7 H LEU 93 - QD1 LEU 418 far 0 100 0 - 9.6-28.5 Violated in 20 structures by 4.01 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.71: HA PRO 109 + QD1 LEU 118 OK 71 100 73 98 3.7-6.9 3.6/3940=60, ~3689=37...(13) HA PRO 126 - QD1 LEU 118 far 4 83 5 - 4.6-16.8 HB2 SER 79 - QD1 LEU 118 far 0 96 0 - 8.8-21.5 HA SER 79 - QD1 LEU 118 far 0 96 0 - 8.8-22.4 HA GLU 41 - QD1 LEU 418 far 0 98 0 - 9.5-21.0 Violated in 17 structures by 1.02 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 7 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 - 3.0-9.6 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 7.0-16.5 QD1 LEU 93 - HG LEU 418 far 0 100 0 - 7.5-30.4 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.6-16.2 QG1 VAL 88 - HG LEU 418 far 0 65 0 - 8.5-26.8 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 lone 3 90 28 11 2.7-9.0 3946/3943=4, 1676/3913=2...(4) QD1 LEU 93 - HG LEU 118 far 2 85 3 - 3.0-9.6 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 6.8-31.6 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 7.0-16.5 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 7.5-30.4 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.6-16.2 QD2 LEU 86 - HG LEU 118 far 0 68 0 - 7.7-15.6 QG1 VAL 88 - HG LEU 418 far 0 98 0 - 8.5-26.8 QG1 VAL 77 - HG LEU 118 far 0 95 0 - 8.9-25.6 QG1 VAL 77 - HG LEU 418 far 0 95 0 - 9.3-24.8 QD2 LEU 86 - HG LEU 418 far 0 68 0 - 9.4-24.4 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 3 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.6-3.0 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 7.3-10.5 QB ALA 102 - HG LEU 418 far 0 81 0 - 9.5-34.4 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 6 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.7 3.2=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 5.9-8.3 HG3 ARG 78 - QD1 LEU 118 far 0 96 0 - 9.0-25.6 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 2 out of 15 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 + QD2 LEU 118 OK 24 65 68 54 2.6-6.2 3.0/3938=28, ~3941=15...(6) HB3 ARG 103 - QD2 LEU 118 poor 13 78 43 39 1.8-7.2 3.0/887=9, 534/3.2=9...(10) HG LEU 122 - QD2 LEU 118 far 2 100 3 - 4.3-8.9 HB2 LEU 93 - QD2 LEU 118 far 2 99 3 - 4.0-10.9 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 4.7-25.4 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 7.1-13.2 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.2-9.4 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 7.3-10.8 HB3 GLU 81 - QD2 LEU 118 far 0 100 0 - 7.4-19.6 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 8.4-33.2 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 8.5-30.7 HB2 ARG 74 - QD2 LEU 418 far 0 89 0 - 9.3-22.5 HB2 LEU 65 - QD2 LEU 418 far 0 99 0 - 9.5-25.0 HB VAL 104 - QD2 LEU 418 far 0 65 0 - 9.7-28.3 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 1 out of 14 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 103 - QD1 LEU 118 poor 18 78 23 - 2.8-6.4 HB VAL 104 - QD1 LEU 118 poor 15 65 45 50 1.7-6.6 3.0/3941=27, ~3938=12...(6) HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.8-9.0 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.3-12.6 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 6.9-26.7 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.0-10.8 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 7.2-12.9 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 7.4-9.1 HB3 GLU 81 - QD1 LEU 118 far 0 100 0 - 7.8-19.3 HB2 ARG 74 - QD1 LEU 418 far 0 89 0 - 8.1-24.9 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 9.3-32.3 HB2 LEU 65 - QD1 LEU 118 far 0 99 0 - 9.6-17.0 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 10.0-29.7 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 2 out of 19 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 97 100 100 97 1.9-3.2 3.2=85, 1303/3921=33...(13) HG2 PRO 109 + QD1 LEU 118 OK 85 92 98 95 1.8-4.3 2.3/3940=44, 3.8/3924=25...(18) QB GLU 114 - QD1 LEU 118 poor 20 99 25 81 3.4-6.6 ~3876=23, 3856/3924=22...(13) QB GLN 105 - QD1 LEU 118 far 7 68 10 - 3.5-8.2 QB GLU 85 - QD1 LEU 418 far 2 100 3 - 3.7-12.8 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 5.7-11.9 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 5.8-12.6 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 5.9-15.6 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 5.9-8.8 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 6.8-19.4 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 7.1-13.7 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 7.2-17.9 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 7.9-13.9 QB GLU 67 - QD1 LEU 418 far 0 100 0 - 8.4-12.2 HG3 PRO 98 - QD1 LEU 418 far 0 85 0 - 9.2-38.3 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 9.4-33.8 HG3 MET 83 - QD1 LEU 418 far 0 60 0 - 9.4-21.1 HG3 MET 83 - QD1 LEU 118 far 0 60 0 - 9.7-17.9 HG3 PRO 98 - QD1 LEU 118 far 0 85 0 - 10.0-14.7 Violated in 2 structures by 0.01 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 17 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-3.2 3.2=100 HG2 PRO 109 + QD2 LEU 118 OK 75 81 95 98 1.8-4.9 2.3/3689=45, 2.3/3939=40...(18) QB GLU 114 - QD2 LEU 118 poor 20 95 23 94 3.2-6.6 2.5/3876=52, 2.5/3879=30...(15) QB GLU 85 - QD2 LEU 418 far 2 100 3 - 3.3-13.6 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 5.3-11.7 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 5.6-14.9 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 6.6-9.0 QB GLU 114 - QD2 LEU 418 far 0 95 0 - 6.7-12.5 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 6.8-12.6 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 6.9-17.2 QB GLU 67 - QD2 LEU 418 far 0 100 0 - 7.3-10.0 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 7.5-16.7 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 7.8-14.6 HG3 PRO 98 - QD2 LEU 418 far 0 71 0 - 7.8-39.2 HB2 PRO 112 - QD2 LEU 418 far 0 60 0 - 8.4-25.3 HG3 PRO 97 - QD2 LEU 418 far 0 65 0 - 8.6-34.7 HG3 MET 83 - QD2 LEU 418 far 0 76 0 - 9.3-21.3 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 10 assignments used, quality = 0.37: QB GLN 107 + QD2 LEU 118 OK 37 100 38 99 2.6-6.2 3935/2.1=71, 2.1/3934=63...(12) HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 6.0-17.9 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 6.3-12.6 HB VAL 88 - QD2 LEU 118 far 0 81 0 - 6.8-13.9 HG3 GLU 76 - QD2 LEU 418 far 0 87 0 - 7.1-24.1 HB VAL 88 - QD2 LEU 418 far 0 81 0 - 7.2-28.1 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 7.9-13.7 HB2 LEU 87 - QD2 LEU 418 far 0 71 0 - 8.2-23.8 HG2 PRO 97 - QD2 LEU 418 far 0 87 0 - 8.4-35.3 HG3 GLU 76 - QD2 LEU 118 far 0 87 0 - 9.1-24.8 Violated in 18 structures by 1.48 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 1.8-4.5 2.1/3933=73, 3936/2.1=69...(14) QG GLN 82 - QD2 LEU 418 far 2 99 3 - 4.7-11.9 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 5.5-24.5 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 6.5-9.8 QG GLN 82 - QD2 LEU 118 far 0 99 0 - 7.1-14.3 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 7.6-20.4 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 7.8-31.1 HG2 GLU 81 - QD2 LEU 118 far 0 81 0 - 9.0-20.1 HG2 GLU 81 - QD2 LEU 418 far 0 81 0 - 9.5-27.4 Violated in 13 structures by 0.32 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 12 assignments used, quality = 0.39: QB GLN 107 + QD1 LEU 118 OK 39 100 40 98 1.9-7.1 3933/2.1=62, 2.1/3936=58...(12) HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 5.0-18.5 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 5.4-12.0 HG3 GLU 76 - QD1 LEU 418 far 0 87 0 - 5.7-26.5 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 6.3-13.8 HB VAL 88 - QD1 LEU 418 far 0 81 0 - 6.4-27.2 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 6.8-13.7 HB2 LEU 87 - QD1 LEU 418 far 0 71 0 - 8.3-22.9 HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 9.0-34.4 HG2 GLU 41 - QD1 LEU 418 far 0 93 0 - 9.0-18.6 HG3 GLU 76 - QD1 LEU 118 far 0 87 0 - 9.7-24.8 HB2 LEU 87 - QD1 LEU 118 far 0 71 0 - 9.8-14.4 Violated in 17 structures by 1.72 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.92: QG GLN 107 + QD1 LEU 118 OK 92 100 93 100 1.7-5.5 2.1/3935=77, 3934/2.1=68...(15) QG GLN 82 - QD1 LEU 418 far 0 99 0 - 5.6-11.2 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 6.2-22.9 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 6.3-9.7 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 7.7-25.8 QG GLN 82 - QD1 LEU 118 far 0 99 0 - 8.0-15.0 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 8.1-32.4 HG2 GLU 81 - QD1 LEU 118 far 0 81 0 - 8.4-20.8 Violated in 12 structures by 0.47 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 3 out of 16 assignments used, quality = 0.97: HA ALA 115 + QD2 LEU 118 OK 92 93 100 99 1.7-3.3 3942/2.1=69, 3888/2.1=38...(20) QA GLY 106 + QD2 LEU 118 OK 45 100 60 74 1.7-7.4 4.4/3933=42, 2.9/1235=24...(6) HA ALA 116 + QD2 LEU 118 OK 31 68 58 80 4.4-6.2 3888/2.1=27, 3.6/1297=25...(9) QA GLY 121 - QD2 LEU 118 poor 19 68 28 - 4.8-6.9 HA GLN 105 - QD2 LEU 118 far 13 76 18 - 4.4-8.1 QA GLY 127 - QD2 LEU 118 far 9 89 10 - 3.9-16.4 HA PRO 112 - QD2 LEU 118 far 8 60 13 - 4.7-7.2 HA LEU 89 - QD2 LEU 118 far 2 92 3 - 5.2-12.2 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 5.8-30.1 HA GLN 82 - QD2 LEU 418 far 0 100 0 - 6.3-26.1 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 7.4-29.0 HA GLN 82 - QD2 LEU 118 far 0 100 0 - 7.5-16.8 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.6-17.9 HA GLN 91 - QD2 LEU 118 far 0 85 0 - 7.7-14.7 HA GLN 91 - QD2 LEU 418 far 0 85 0 - 9.2-28.9 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 9.6-25.2 Violated in 1 structures by 0.01 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 22 assignments used, quality = 0.86: HA VAL 104 + QD2 LEU 118 OK 86 89 100 97 1.6-4.1 3941/2.1=43, 3586/3.2=39...(20) QA GLY 128 - QD2 LEU 118 far 6 73 8 - 5.1-17.0 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.1-8.6 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 6.6-25.7 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.7-8.9 HA GLU 81 - QD2 LEU 118 far 0 85 0 - 7.1-18.5 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 7.2-9.5 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 7.3-14.9 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 7.7-13.9 HA LYS 80 - QD2 LEU 118 far 0 73 0 - 7.9-18.3 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 8.1-15.5 HA ARG 66 - QD2 LEU 418 far 0 93 0 - 8.3-22.8 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 8.3-34.8 HA3 GLY 94 - QD2 LEU 418 far 0 68 0 - 8.7-33.3 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 9.0-22.8 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 9.2-15.5 HA ARG 66 - QD2 LEU 118 far 0 93 0 - 9.3-17.0 HD3 PRO 98 - QD2 LEU 418 far 0 81 0 - 9.4-38.0 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 9.4-32.3 HD3 PRO 98 - QD2 LEU 118 far 0 81 0 - 9.9-15.0 HA ARG 48 - QD2 LEU 118 far 0 83 0 - 9.9-18.0 HA GLU 54 - QD2 LEU 418 far 0 89 0 - 10.0-34.7 Violated in 5 structures by 0.08 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 3.4-5.7 3940/2.1=87, 3.0/3689=55...(18) HA MET 83 - QD2 LEU 418 far 0 73 0 - 7.5-22.9 HA ARG 70 - QD2 LEU 418 far 0 78 0 - 8.9-21.6 HA MET 83 - QD2 LEU 118 far 0 73 0 - 9.5-15.3 HA ARG 70 - QD2 LEU 118 far 0 78 0 - 9.9-18.8 Violated in 11 structures by 0.29 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.60: HD2 PRO 109 + QD1 LEU 118 OK 60 76 80 99 2.9-6.2 3939/2.1=52, 3.6/3924=42...(17) HA MET 83 - QD1 LEU 418 far 0 73 0 - 7.6-22.0 HA ARG 70 - QD1 LEU 418 far 0 78 0 - 9.3-24.1 Violated in 18 structures by 0.99 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 18 assignments used, quality = 0.91: HA VAL 104 + QD1 LEU 118 OK 91 99 98 94 1.7-4.6 3586/3.2=38...(20) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 5.9-9.0 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 6.2-13.6 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 6.7-9.2 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.0-8.1 HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 7.0-32.3 HA LEU 84 - QD1 LEU 418 far 0 63 0 - 7.6-23.5 HA LYS 80 - QD1 LEU 118 far 0 100 0 - 8.3-19.7 HA LEU 84 - QD1 LEU 118 far 0 63 0 - 8.4-15.1 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 8.5-17.6 HA LEU 62 - QD1 LEU 418 far 0 97 0 - 8.6-26.4 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 8.7-18.0 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 8.8-26.8 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.9-15.4 HA ARG 66 - QD1 LEU 418 far 0 98 0 - 9.1-23.1 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 9.1-33.9 HA ARG 66 - QD1 LEU 118 far 0 98 0 - 9.3-19.2 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 9.5-33.5 Violated in 10 structures by 0.30 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 12 assignments used, quality = 0.90: HA ALA 115 + QD1 LEU 118 OK 90 99 100 92 1.5-3.4 3888/2.1=31, 3937/2.1=29...(18) QA GLY 106 - QD1 LEU 118 poor 20 99 20 - 1.9-7.0 HA ALA 116 - QD1 LEU 118 poor 14 83 28 63 4.3-5.8 3888/2.1=22, 586/3921=18...(9) QA GLY 127 - QD1 LEU 118 far 2 76 3 - 4.8-16.2 HA GLN 105 - QD1 LEU 118 far 2 60 3 - 4.8-8.0 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 5.0-29.2 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 5.9-12.7 HA GLN 82 - QD1 LEU 418 far 0 99 0 - 7.1-25.2 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.2-20.4 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 7.4-30.3 HA GLN 82 - QD1 LEU 118 far 0 99 0 - 7.8-16.1 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 9.0-15.3 Violated in 1 structures by 0.01 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.75: HA VAL 119 + HG LEU 118 OK 75 100 95 79 2.8-5.9 ~1310=37, ~1311=36...(5) Violated in 19 structures by 0.75 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 96 - HA VAL 119 far 13 76 18 - 4.4-13.8 HB3 ARG 103 - HA VAL 119 poor 12 85 68 22 2.0-7.0 3556/4006=12...(4) HG LEU 96 - HA VAL 419 far 6 76 8 - 4.3-64.3 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 6.7-12.3 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 7.0-12.0 QB ALA 61 - HA VAL 119 far 0 100 0 - 8.2-17.4 HB3 PRO 112 - HA VAL 119 far 0 97 0 - 8.6-12.1 HB3 ARG 103 - HA VAL 419 far 0 85 0 - 8.9-62.1 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.3-33.5 Violated in 12 structures by 0.55 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 4.1-5.2 1879=97, 1.8/1882=82...(10) HG12 ILE 100 + HA VAL 119 OK 85 100 85 100 1.6-10.2 3953/3958=75...(13) HG12 ILE 100 - HA VAL 419 far 10 100 10 - 3.3-64.3 HB3 LEU 122 - HA VAL 419 far 0 99 0 - 8.9-66.7 QG ARG 66 - HA VAL 119 far 0 93 0 - 9.5-23.0 Violated in 1 structures by 0.01 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 4 out of 14 assignments used, quality = 0.97: QG2 ILE 100 + HA VAL 119 OK 77 100 88 88 1.6-7.7 1610/3.2=48, 3.2/2730=27...(13) QD1 LEU 122 + HA VAL 119 OK 58 63 100 93 1.7-3.2 4006=51, 2.1/4002=41...(11) QD1 ILE 100 + HA VAL 119 OK 56 89 83 77 1.6-8.1 2730=30, ~3953=19...(14) QD2 LEU 122 + HA VAL 119 OK 25 60 45 93 2.9-5.4 2.1/4006=58, 2.1/4002=41...(10) QQG VAL 104 - HA VAL 119 poor 18 71 25 - 2.5-7.3 QD2 LEU 118 - HA VAL 119 far 15 87 18 - 3.8-6.0 QG2 ILE 100 - HA VAL 419 far 10 100 10 - 3.1-35.6 QD1 ILE 100 - HA VAL 419 far 4 89 5 - 2.2-38.5 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.1-11.6 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 6.3-64.4 QD2 LEU 122 - HA VAL 419 far 0 60 0 - 6.5-40.7 QD1 LEU 122 - HA VAL 419 far 0 63 0 - 6.8-38.8 QQG VAL 104 - HA VAL 419 far 0 71 0 - 7.8-17.9 QG1 VAL 88 - HA VAL 119 far 0 97 0 - 8.5-15.6 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.84: QD1 LEU 96 + HA VAL 119 OK 84 99 85 100 3.3-11.7 3319/3958=89...(13) QD1 LEU 96 - HA VAL 419 far 15 99 15 - 3.3-35.3 Violated in 14 structures by 0.97 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 96 + HA VAL 119 OK 85 99 85 100 3.5-11.4 1744/3958=95...(15) QD2 LEU 96 - HA VAL 419 far 15 99 15 - 3.2-37.8 Violated in 9 structures by 0.95 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 96 + QG1 VAL 119 OK 85 100 85 100 1.7-9.4 1744=92, 2.1/3951=67...(18) QD2 LEU 96 - QG1 VAL 419 far 15 100 15 - 1.8-13.1 Violated in 13 structures by 1.10 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.73: QD2 LEU 62 + QG1 VAL 119 OK 73 100 85 86 3.0-11.7 166/163=57, 147/151=34...(9) QD2 LEU 62 - QG1 VAL 419 far 15 100 15 - 4.1-07.5 QD1 LEU 73 - QG1 VAL 119 far 0 100 0 - 7.8-14.4 QD1 LEU 73 - QG1 VAL 419 far 0 100 0 - 9.3-03.1 Violated in 12 structures by 1.26 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.84: QD1 LEU 96 + QG1 VAL 119 OK 84 99 85 100 1.5-9.0 3319=87, 2.1/3949=62...(18) QD1 LEU 96 - QG1 VAL 419 far 15 99 15 - 1.8-11.0 Violated in 4 structures by 0.68 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 2 out of 11 assignments used, quality = 0.80: HB2 LEU 122 + QG1 VAL 119 OK 61 99 68 91 4.3-5.2 1882/3958=36...(11) HG LEU 96 + QG1 VAL 119 OK 50 85 60 98 2.3-10.5 2.1/3951=71, 2.1/3949=69...(11) HG LEU 96 - QG1 VAL 419 far 13 85 15 - 2.5-34.9 HG2 ARG 103 - QG1 VAL 119 lone 6 78 45 16 1.9-7.5 ~3944=16 HG2 ARG 103 - QG1 VAL 419 far 0 78 0 - 6.3-34.2 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 6.7-16.4 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 7.5-28.5 HB2 LEU 122 - QG1 VAL 419 far 0 99 0 - 8.7-35.6 QB ARG 66 - QG1 VAL 419 far 0 99 0 - 9.0-11.3 HB2 LYS 80 - QG1 VAL 119 far 0 87 0 - 9.2-22.3 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.3-14.3 Violated in 17 structures by 0.70 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.79: HG12 ILE 100 + QG1 VAL 119 OK 79 100 83 95 1.5-8.8 3468/3951=44...(14) HG12 ILE 100 - QG1 VAL 419 far 10 100 10 - 3.7-34.9 HB3 LEU 122 - QG1 VAL 119 far 2 99 3 - 5.4-6.4 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 5.7-17.8 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 7.1-16.8 HB3 LEU 122 - QG1 VAL 419 far 0 99 0 - 8.1-36.7 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 9.0-06.4 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 9.6-11.6 Violated in 8 structures by 0.82 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 2 out of 17 assignments used, quality = 0.66: HG LEU 122 + QG2 VAL 119 OK 48 87 60 93 3.5-6.1 4002/3.2=43, 3.0/3956=36...(9) HG LEU 118 + QG2 VAL 119 OK 35 87 63 65 3.3-6.6 3943/3.2=40...(4) QB ARG 123 - QG2 VAL 119 poor 18 81 28 79 3.1-7.2 2.6/4025=67...(3) HB VAL 104 - QG2 VAL 119 poor 15 95 38 42 4.2-9.1 3589/1754=42 HB2 LEU 93 - QG2 VAL 119 far 6 78 8 - 3.4-11.4 HB3 GLN 101 - QG2 VAL 419 far 0 100 0 - 5.6-36.0 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.7-11.9 HB2 LEU 93 - QG2 VAL 419 far 0 78 0 - 6.8-33.5 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 7.0-12.1 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.1-22.1 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 8.2-36.0 HB VAL 104 - QG2 VAL 419 far 0 95 0 - 8.3-31.0 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 9.2-18.3 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 9.4-27.7 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 9.6-14.6 QB ARG 70 - QG2 VAL 119 far 0 68 0 - 9.8-19.5 HG LEU 122 - QG2 VAL 419 far 0 87 0 - 9.8-37.6 Violated in 9 structures by 0.17 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 2 out of 10 assignments used, quality = 0.81: HB2 LEU 122 + QG2 VAL 119 OK 68 99 73 95 3.3-5.6 1882/3.2=45, 3952/2.1=41...(9) HG LEU 96 + QG2 VAL 119 OK 40 85 48 100 3.0-12.5 2.1/1753=77, 2.1/1754=77...(12) HG LEU 96 - QG2 VAL 419 far 13 85 15 - 2.4-35.3 HG2 ARG 103 - QG2 VAL 119 far 12 78 15 - 2.2-8.5 QB ARG 66 - QG2 VAL 119 far 0 99 0 - 6.7-17.7 HG2 GLN 91 - QG2 VAL 419 far 0 89 0 - 8.3-28.9 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 8.6-34.8 QB ARG 66 - QG2 VAL 419 far 0 99 0 - 8.7-12.6 HB2 LEU 122 - QG2 VAL 419 far 0 99 0 - 9.3-36.1 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.8-15.7 Violated in 17 structures by 0.74 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.96: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.8-5.1 1491=84, 804/806=81...(7) QB TYR 52 + QG2 VAL 119 OK 62 100 63 99 5.1-14.2 2.3/250=90, 229/238=76...(6) QB TYR 52 - QG2 VAL 419 far 15 100 15 - 5.0-19.0 HB2 ASP 120 - QG2 VAL 419 far 0 89 0 - 9.9-35.6 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.0-2.6 3.2=93, 2.9/3969=52...(14) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 8.9-34.4 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 6 assignments used, quality = 0.99: HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 1.9-3.8 3960/2.1=69, 3883=63...(19) HA ALA 115 + QG1 VAL 119 OK 31 81 63 62 3.0-6.8 3883=25, 586/8239=14...(7) HA LEU 89 - QG1 VAL 419 far 4 83 5 - 3.5-32.6 HA LEU 89 - QG1 VAL 119 far 4 83 5 - 5.0-11.0 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 6.7-13.2 HD2 PRO 98 - QG1 VAL 419 far 0 87 0 - 7.2-40.3 Violated in 3 structures by 0.03 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.88: HA ALA 116 + HB VAL 119 OK 88 98 93 97 2.6-5.5 3959/2.1=50, 1759/2.1=47...(13) HA LEU 89 - HB VAL 419 far 0 83 0 - 5.3-61.3 HA ALA 115 - HB VAL 119 far 0 81 0 - 5.9-9.2 HA LEU 89 - HB VAL 119 far 0 83 0 - 7.8-15.1 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 8.2-16.2 HD2 PRO 98 - HB VAL 419 far 0 87 0 - 8.7-70.6 Violated in 11 structures by 0.53 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.4-4.1 616=99, 3995/4006=80...(12) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 7.5-13.5 HE21 GLN 101 - HA VAL 419 far 0 60 0 - 7.7-65.9 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.93: HZ PHE 92 + HB VAL 119 OK 89 99 90 100 1.9-16.7 174/2.1=95, 181/2.1=91...(15) HE22 GLN 59 + HB VAL 119 OK 31 90 45 76 2.4-22.4 3892/3960=26...(8) QD PHE 92 - HB VAL 119 far 14 83 18 - 5.1-14.3 HZ PHE 92 - HB VAL 419 far 10 99 10 - 2.7-60.5 QD PHE 92 - HB VAL 419 far 8 83 10 - 5.9-42.2 HE22 GLN 59 - HB VAL 419 far 5 90 5 - 2.3-60.1 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 7.5-11.8 Violated in 2 structures by 1.06 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-3.6 1309=90, 1312/2.1=75...(11) H GLN 91 - HB VAL 419 far 0 89 0 - 9.2-59.2 Violated in 10 structures by 0.09 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.0-3.6 806/2.1=67, 3970/2.1=65...(11) H ALA 55 - HB VAL 419 far 0 100 0 - 8.1-65.8 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 4 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.8-2.8 1312=96, 1309/2.1=56...(15) H GLN 91 - QG1 VAL 419 far 0 99 0 - 6.4-30.8 H GLY 128 - QG1 VAL 119 far 0 60 0 - 7.5-16.4 H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 3.5-4.0 807=94, 3968/2.1=74...(11) H ALA 55 - QG1 VAL 419 far 0 100 0 - 8.2-36.4 H ALA 55 - QG1 VAL 119 far 0 100 0 - 9.0-20.0 Violated in 2 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 9 assignments used, quality = 0.98: QD PHE 92 + QG1 VAL 119 OK 86 97 90 99 3.4-10.4 2.2/163=66, 3.8/174=44...(15) HZ PHE 92 + QG1 VAL 119 OK 83 92 90 100 1.7-12.1 174=92, 2.2/163=66...(17) HE22 GLN 59 - QG1 VAL 119 poor 20 99 33 61 3.0-17.0 3976/2.1=17, 627/1312=17...(7) QD PHE 92 - QG1 VAL 419 far 10 97 10 - 4.0-16.9 HZ PHE 92 - QG1 VAL 419 far 9 92 10 - 1.8-31.9 HE22 GLN 59 - QG1 VAL 419 far 5 99 5 - 3.7-31.7 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 5.1-9.0 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.3-12.0 H LEU 96 - QG1 VAL 419 far 0 63 0 - 5.5-35.5 Violated in 2 structures by 0.60 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 92 + QG1 VAL 119 OK 89 99 90 100 1.9-10.1 163=99, 2.2/174=69...(19) QE PHE 92 - QG1 VAL 419 far 10 99 10 - 2.2-17.3 Violated in 2 structures by 0.62 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 1.9-15.2 238=94, 2.2/250=77...(19) QE TYR 52 - QG2 VAL 419 far 17 96 18 - 3.0-20.4 Violated in 3 structures by 1.38 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.81: QE TYR 52 + QG1 VAL 119 OK 81 96 85 100 2.1-13.0 238/2.1=95, 240/3949=83...(14) QE TYR 52 - QG1 VAL 419 far 14 96 15 - 4.0-20.0 Violated in 4 structures by 1.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 9 assignments used, quality = 0.97: HZ PHE 92 + QG2 VAL 119 OK 83 92 90 100 1.5-14.4 181=89, 174/2.1=75...(17) HE22 GLN 59 + QG2 VAL 119 OK 59 99 73 82 2.4-19.4 866/2156=25, 164/841=21...(10) QD PHE 92 + QG2 VAL 119 OK 58 97 60 100 4.5-12.6 151/2.1=65, 2.2/3977=58...(17) HE22 GLN 59 - QG2 VAL 419 far 10 99 10 - 3.0-33.5 QD PHE 92 - QG2 VAL 419 far 10 97 10 - 4.4-17.2 HZ PHE 92 - QG2 VAL 419 far 9 92 10 - 1.7-32.4 H LEU 96 - QG2 VAL 119 far 0 63 0 - 5.7-13.9 H LEU 96 - QG2 VAL 419 far 0 63 0 - 5.9-35.9 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.3-10.6 Violated in 2 structures by 0.74 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.90: QE PHE 92 + QG2 VAL 119 OK 90 100 90 100 2.6-12.2 163/2.1=92, 2.2/181=85...(20) QE PHE 92 - QG2 VAL 419 far 10 100 10 - 2.5-17.8 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.8-17.2 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 9.0-15.7 Violated in 3 structures by 0.75 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.1-4.8 616/3.2=85, 1328/2.1=82...(7) HE21 GLN 101 - QG2 VAL 419 far 2 60 3 - 6.1-36.8 HE21 GLN 101 - QG2 VAL 119 far 2 60 3 - 6.4-13.5 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 10.0-22.5 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.5-3.8 1312/2.1=83, 1309/2.1=79...(14) H GLN 91 - QG2 VAL 419 far 0 89 0 - 7.8-31.2 H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.1-13.3 H GLU 85 - QG2 VAL 419 far 0 60 0 - 9.5-29.2 Violated in 9 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 1.6-3.4 806=95, 3968/2.1=72...(13) H ALA 55 - QG2 VAL 419 far 0 100 0 - 6.5-36.7 H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.5-22.3 H ASP 120 - QG2 VAL 419 far 0 95 0 - 9.6-34.5 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 7 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 101 - QA GLY 406 far 2 39 5 - 3.7-44.1 HE21 GLN 59 - QA GLY 121 far 1 57 3 - 5.7-23.1 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 6.9-13.0 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 7.3-47.5 HE21 GLN 59 - QA GLY 406 far 0 33 0 - 7.6-39.5 H LEU 122 - QA GLY 106 far 0 70 0 - 8.1-13.3 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 10 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.2 2.5=100 H VAL 104 - QA GLY 106 far 2 69 3 - 5.1-6.2 H ALA 115 - QA GLY 106 far 0 43 0 - 5.5-11.4 H GLY 121 - QA GLY 106 far 0 69 0 - 7.9-13.5 H VAL 104 - QA GLY 121 far 0 99 0 - 8.5-9.8 H LEU 73 - QA GLY 406 far 0 51 0 - 8.7-28.1 H ALA 115 - QA GLY 121 far 0 71 0 - 9.1-10.7 H ARG 70 - QA GLY 406 far 0 65 0 - 9.1-30.2 H GLU 41 - QA GLY 406 far 0 66 0 - 9.4-28.8 H VAL 104 - QA GLY 406 far 0 69 0 - 9.6-40.0 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 3 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 101 - HA LEU 122 far 0 65 0 - 9.4-15.5 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=98, 603/3.0=58...(10) Violated in 3 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.2-2.4 1326=86, 1327/1.8=81...(22) 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 4 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.5-3.6 3.9=100 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 7.9-13.5 HE21 GLN 59 - HB3 LEU 122 far 0 78 0 - 9.8-20.8 HE21 GLN 59 - HB3 LEU 422 far 0 78 0 - 9.8-63.6 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 5 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.0-3.1 1324=99, 3995/2.1=77...(19) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 6.8-22.5 HE21 GLN 59 - HG LEU 422 far 0 57 0 - 8.0-65.1 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 9.2-69.1 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.9-4.6 593/1324=72, 3992/2.1=72...(15) H LEU 118 - HG LEU 122 far 5 100 5 - 5.5-8.8 Violated in 3 structures by 0.06 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H GLY 128 - HG LEU 122 far 5 99 5 - 4.9-15.7 Violated in 20 structures by 7.22 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 10 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.3-4.2 1324/2.1=91, 3995/2.1=79...(19) H PHE 47 - QD2 LEU 386 far 2 78 3 - 5.4-20.6 H PHE 47 - QD2 LEU 86 far 0 78 0 - 5.7-13.7 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 6.9-17.8 HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 7.1-42.3 H LEU 122 - QD2 LEU 422 far 0 100 0 - 7.3-41.5 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.8-11.6 HE21 GLN 101 - QD2 LEU 386 far 0 44 0 - 8.2-30.8 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 8.2-38.1 HE21 GLN 101 - QD2 LEU 86 far 0 44 0 - 8.8-14.8 Violated in 14 structures by 0.09 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 2.7-4.6 3989/2.1=72, 593/3991=58...(18) H GLU 114 - QD2 LEU 86 far 2 77 3 - 4.7-14.7 H GLN 82 - QD2 LEU 86 lone 0 65 35 0 4.0-10.1 H ALA 43 - QD2 LEU 86 far 0 48 0 - 6.2-13.6 H ARG 123 - QD2 LEU 422 far 0 60 0 - 6.4-43.7 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.5-9.0 H GLN 82 - QD2 LEU 386 far 0 65 0 - 7.2-22.4 H ALA 43 - QD2 LEU 386 far 0 48 0 - 7.9-18.0 H LEU 118 - QD2 LEU 86 far 0 78 0 - 8.8-16.9 Violated in 3 structures by 0.05 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.94: H ILE 100 + QD1 LEU 122 OK 83 100 95 87 3.3-6.6 3.0/4005=56, 237/4013=23...(16) H ARG 103 + QD1 LEU 122 OK 67 99 85 80 2.8-7.2 5.4/4007=40, 238/4005=23...(11) H ILE 100 - QD1 LEU 422 far 10 100 10 - 4.5-41.3 H ARG 103 - QD1 LEU 422 far 0 99 0 - 6.6-38.7 Violated in 1 structures by 0.04 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.2-3.7 1324/2.1=75...(19) H LEU 122 - QD1 LEU 422 far 0 97 0 - 8.1-39.6 Violated in 14 structures by 0.08 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 - QD1 LEU 122 far 5 99 5 - 4.9-14.8 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.8-10.6 H GLU 41 - QD1 LEU 422 far 0 60 0 - 9.6-26.4 H GLN 91 - QD1 LEU 422 far 0 90 0 - 9.6-34.9 Violated in 20 structures by 4.04 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H SER 79 - QD2 LEU 86 far 5 100 5 - 4.8-11.9 H SER 79 - QD2 LEU 386 far 0 100 0 - 7.2-18.1 H LEU 68 - QD2 LEU 386 far 0 60 0 - 7.3-18.7 H LEU 68 - QD2 LEU 86 far 0 60 0 - 8.7-12.1 Violated in 20 structures by 3.18 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 122 poor 12 100 23 54 2.4-10.2 3953/3952=13...(11) HG12 ILE 100 - HB2 LEU 422 far 0 100 0 - 4.5-65.7 HB3 LEU 122 - HB2 LEU 422 far 0 99 0 - 9.3-68.2 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 6 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 17 81 48 43 1.9-7.3 ~4007=10, ~4008=9...(12) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 6.5-15.5 HG LEU 96 - HB3 LEU 422 far 0 83 0 - 7.4-67.0 HB2 LEU 122 - HB3 LEU 422 far 0 99 0 - 9.3-68.2 HG2 ARG 103 - HB3 LEU 422 far 0 81 0 - 9.8-66.4 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 1 out of 9 assignments used, quality = 0.98: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 - HB3 LEU 122 poor 16 65 25 - 2.8-6.8 HB3 GLU 125 - HB3 LEU 122 far 10 99 10 - 4.0-9.2 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.1-10.8 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 5.3-9.0 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 6.9-11.7 HG LEU 122 - HB3 LEU 422 far 0 98 0 - 8.0-70.0 HB2 LEU 93 - HB3 LEU 122 far 0 95 0 - 8.5-16.1 HB3 ARG 103 - HB3 LEU 422 far 0 65 0 - 9.0-64.9 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.6 3.0=100 HG12 ILE 100 - HA LEU 122 far 2 100 3 - 4.6-11.8 HG12 ILE 100 - HA LEU 422 far 0 100 0 - 6.3-66.3 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 2.2-4.8 4006/2.1=87, 616/1324=69...(11) HA VAL 119 - HG LEU 422 far 0 100 0 - 9.9-67.1 Violated in 5 structures by 0.16 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 4.0-5.1 2.9/1324=89, 4.4/563=61...(17) QA GLY 127 - HG LEU 122 far 5 95 5 - 3.4-14.1 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.5-11.8 QA GLY 106 - HG LEU 122 far 0 100 0 - 8.6-14.7 Violated in 18 structures by 0.47 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.20: HA LEU 118 + HG LEU 122 OK 20 100 40 50 3.0-7.7 619/1318=34, 528=12...(4) HA ARG 103 - HG LEU 122 far 5 96 5 - 5.4-11.0 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 8.7-22.0 Violated in 16 structures by 1.23 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 2 out of 8 assignments used, quality = 0.85: HA ILE 100 + QD1 LEU 122 OK 79 96 100 82 1.8-5.1 3551/4007=25...(16) QA GLY 121 + QD1 LEU 122 OK 31 78 40 99 4.7-5.5 2.9/3995=66, ~1324=38...(13) HA ILE 100 - QD1 LEU 422 far 10 96 10 - 3.6-39.4 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 6.7-12.1 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 7.6-10.7 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 8.9-14.2 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 9.4-24.3 HA PHE 92 - QD1 LEU 422 far 0 99 0 - 9.8-35.9 Violated in 3 structures by 0.07 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.94: HA VAL 119 + QD1 LEU 122 OK 94 100 100 94 1.7-3.2 4002/2.1=48, 616/3995=41...(12) HA VAL 119 - QD1 LEU 422 far 0 100 0 - 6.8-38.8 Violated in 1 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.90: QD ARG 103 + QD1 LEU 122 OK 90 100 95 95 1.7-5.7 4008/2.1=62...(24) HD3 PRO 97 - QD1 LEU 422 far 12 100 13 - 2.7-40.2 HD3 PRO 97 - QD1 LEU 122 poor 7 100 23 33 3.7-9.2 3377/4013=10...(6) QD ARG 103 - QD1 LEU 422 far 2 100 3 - 4.3-23.3 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.8-9.7 Violated in 4 structures by 0.17 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 20 assignments used, quality = 0.70: QD ARG 103 + QD2 LEU 122 OK 70 100 83 85 2.0-6.6 4007/2.1=54, 3546=12...(18) HA LEU 73 - QD2 LEU 86 poor 17 72 35 67 2.0-9.3 2650/2.1=58, 238/8187=11...(4) HD2 ARG 108 - QD2 LEU 86 far 8 48 18 - 3.5-14.7 HD3 PRO 97 - QD2 LEU 422 far 5 97 5 - 4.2-42.1 HB2 PHE 47 - QD2 LEU 86 far 2 44 5 - 4.3-12.0 HA LEU 73 - QD2 LEU 386 far 2 72 3 - 3.9-17.4 HB2 PHE 47 - QD2 LEU 386 far 1 44 3 - 4.9-20.7 QD ARG 103 - QD2 LEU 422 far 0 100 0 - 5.3-25.0 HB2 PHE 50 - QD2 LEU 386 far 0 69 0 - 5.6-24.0 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.7-9.8 QD ARG 103 - QD2 LEU 386 far 0 78 0 - 5.8-14.2 QD ARG 46 - QD2 LEU 386 far 0 75 0 - 6.0-05.6 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 6.1-14.6 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 6.1-8.8 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 7.7-15.6 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 7.9-14.8 QD ARG 103 - QD2 LEU 86 far 0 78 0 - 8.3-15.9 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 8.4-12.4 HD2 ARG 108 - QD2 LEU 386 far 0 48 0 - 8.6-16.1 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 9.4-29.7 Violated in 10 structures by 0.87 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 11 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.2 3.2=97, 1.8/4012=66...(19) HG12 ILE 100 - QD2 LEU 122 poor 18 100 35 50 2.7-8.1 4013/2.1=21, 4016/2.1=7...(12) HG12 ILE 100 - QD2 LEU 422 far 7 100 8 - 2.8-41.1 QG ARG 74 - QD2 LEU 86 far 5 73 8 - 2.4-12.4 ?HB3 LEU 73 - QD2 LEU 86 far 2 34 5 - 3.7-9.3 HB3 LEU 122 - QD2 LEU 422 far 0 99 0 - 5.1-43.1 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 6.4-02.2 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 6.9-12.1 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 8.4-07.2 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 9.7-00.3 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 1 out of 31 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 poor 19 83 23 - 2.4-7.7 HB2 ARG 74 - QD2 LEU 86 far 8 66 13 - 3.3-12.0 HB3 GLU 125 - QD2 LEU 122 far 2 100 3 - 3.3-8.0 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 4.4-12.9 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 4.9-14.5 HB2 LEU 93 - QD2 LEU 386 far 0 76 0 - 5.1-28.2 HG LEU 122 - QD2 LEU 422 far 0 100 0 - 5.3-43.5 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.3-9.0 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 5.7-10.5 HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 5.8-22.6 HB3 ARG 103 - QD2 LEU 422 far 0 83 0 - 6.1-39.2 HB VAL 104 - QD2 LEU 386 far 0 40 0 - 6.2-25.0 HB VAL 104 - QD2 LEU 86 far 0 40 0 - 6.2-12.9 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.3-9.6 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.3-10.9 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 6.4-25.3 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 6.5-13.6 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 6.6-11.5 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 6.9-15.4 QB ARG 46 - QD2 LEU 386 far 0 71 0 - 7.0-06.1 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 7.2-41.6 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 7.4-13.9 HG LEU 118 - QD2 LEU 86 far 0 78 0 - 7.7-15.6 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 7.8-11.8 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 8.2-22.3 HB3 GLN 101 - QD2 LEU 386 far 0 68 0 - 9.2-29.8 HB2 LEU 93 - QD2 LEU 422 far 0 99 0 - 9.2-39.1 HG LEU 118 - QD2 LEU 386 far 0 78 0 - 9.4-24.4 HB3 ARG 103 - QD2 LEU 386 far 0 58 0 - 9.5-27.3 HB VAL 104 - QD2 LEU 422 far 0 60 0 - 9.5-36.7 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 1 out of 16 assignments used, quality = 0.95: HB2 LEU 122 + QD2 LEU 122 OK 95 96 100 99 3.1-3.2 3.2=71, 4014/2.1=64...(17) HG2 ARG 103 - QD2 LEU 122 poor 17 65 38 69 1.9-8.3 2.5/4008=30, ~4007=16...(17) HG2 GLN 91 - QD2 LEU 386 far 1 54 3 - 3.3-24.2 HB3 PRO 109 - QD2 LEU 86 far 1 46 3 - 3.9-14.9 HG LEU 96 - QD2 LEU 422 far 0 93 0 - 5.6-41.0 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.7-11.9 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 5.8-11.8 HB2 LEU 122 - QD2 LEU 422 far 0 96 0 - 6.1-42.0 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 6.7-11.0 HG2 ARG 103 - QD2 LEU 422 far 0 65 0 - 7.1-40.5 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 7.5-06.5 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 7.8-13.9 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 7.9-10.9 HG2 ARG 103 - QD2 LEU 386 far 0 44 0 - 8.4-27.9 HG LEU 96 - QD2 LEU 386 far 0 68 0 - 8.6-29.6 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 9.1-22.3 Violated in 20 structures by 0.33 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.3-2.7 3.2=83, 1.8/4014=78...(20) HG12 ILE 100 + QD1 LEU 122 OK 46 99 78 61 1.6-7.5 4.2/4005=17, 237/3994=11...(13) HG12 ILE 100 - QD1 LEU 422 far 10 99 10 - 1.8-39.2 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 4.8-38.4 HB3 LEU 122 - QD1 LEU 422 far 0 100 0 - 5.7-41.1 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 6.5-10.0 QG ARG 66 - QD1 LEU 122 far 0 78 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 7 assignments used, quality = 0.83: HB2 LEU 122 + QD1 LEU 122 OK 83 85 100 97 2.0-2.2 3.2=55, 4012/2.1=42...(21) HG LEU 96 - QD1 LEU 422 far 2 99 3 - 3.6-39.2 HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.3-11.2 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 6.0-12.0 HB2 LEU 122 - QD1 LEU 422 far 0 85 0 - 6.6-40.0 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.0-14.6 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 7.9-13.1 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 12 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 23 65 73 48 1.8-6.4 3.4/4007=16, ~4008=7...(12) HG LEU 118 - QD1 LEU 122 far 2 98 3 - 2.8-6.7 HB VAL 104 - QD1 LEU 122 far 2 78 3 - 3.3-8.3 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 4.4-11.4 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.4-9.1 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.5-9.5 HB3 ARG 103 - QD1 LEU 422 far 0 65 0 - 5.9-37.3 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 6.1-39.8 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 6.2-41.5 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 7.2-37.3 HB VAL 104 - QD1 LEU 422 far 0 78 0 - 8.2-34.8 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 poor 15 99 23 66 3.1-11.2 4013/2.1=25...(11) HG12 ILE 100 - HG LEU 422 far 5 99 5 - 2.6-67.5 HB2 LEU 96 - HG LEU 422 far 0 71 0 - 6.6-66.6 HB3 LEU 122 - HG LEU 422 far 0 100 0 - 8.0-70.0 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 9.3-14.0 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 3 assignments used, quality = 0.00: HB3 LEU 118 - HG LEU 122 poor 19 76 25 - 3.8-9.1 QB ALA 102 - HG LEU 122 far 5 100 5 - 3.8-10.2 QB ALA 102 - HG LEU 422 far 0 100 0 - 8.0-41.1 Violated in 17 structures by 1.69 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HG LEU 122 OK 24 97 63 40 2.4-8.1 2730/4002=11, 3484/563=7...(10) QD1 ILE 100 - HG LEU 422 far 5 97 5 - 3.2-41.2 QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.3-9.6 QD2 LEU 122 - HG LEU 422 far 0 100 0 - 5.3-43.5 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 6.2-41.5 QQG VAL 104 - HG LEU 422 far 0 100 0 - 9.5-20.3 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 99 100 100 99 2.0-2.2 3.2=99 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 99 2.3-2.7 3.2=99 QD1 ILE 100 + HB3 LEU 122 OK 32 89 53 69 2.2-6.6 2722=19, 2730/1879=18...(14) QQG VAL 104 - HB3 LEU 122 far 5 98 5 - 3.8-8.5 QD1 ILE 100 - HB3 LEU 422 far 4 89 5 - 3.9-40.8 QD2 LEU 122 - HB3 LEU 422 far 0 100 0 - 5.1-43.1 QD1 LEU 122 - HB3 LEU 422 far 0 99 0 - 5.7-41.1 QQG VAL 104 - HB3 LEU 422 far 0 98 0 - 9.5-19.9 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 9 assignments used, quality = 1.00: QD2 LEU 122 + HA ARG 123 OK 99 99 100 100 2.2-5.4 3992/2.9=66, 3079/3.6=64...(17) QD1 LEU 122 + HA ARG 123 OK 99 99 100 100 4.7-5.8 ~3992=42, ~3989=41...(18) QD1 ILE 100 + HA ARG 123 OK 39 100 45 86 3.0-9.3 2729/1235=51, 3484=37...(9) QG2 ILE 100 - HA ARG 123 far 7 71 10 - 4.4-11.3 QD2 LEU 122 - HA ARG 423 far 5 99 5 - 5.1-45.9 QD1 ILE 100 - HA ARG 423 far 2 100 3 - 3.7-43.6 QG2 ILE 100 - HA ARG 423 far 2 71 3 - 4.2-40.6 QD1 LEU 122 - HA ARG 423 far 0 99 0 - 7.0-43.9 QQG VAL 104 - HA ARG 123 far 0 100 0 - 7.1-12.1 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 5.4-10.7 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 9.2-22.6 HG LEU 89 - QD ARG 123 far 0 81 0 - 9.5-18.3 HG3 ARG 123 - QD ARG 423 far 0 100 0 - 9.8-54.9 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 9 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 122 - QD ARG 123 poor 20 78 25 - 4.0-6.6 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.4-12.2 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.1-7.7 HB ILE 100 - QD ARG 423 far 0 97 0 - 5.2-50.4 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 5.7-10.5 HG2 ARG 123 - QD ARG 423 far 0 100 0 - 9.5-55.0 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 9.5-51.5 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 9.6-49.3 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 13 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.5 2.6=100 HB3 PRO 98 - QD ARG 423 far 0 90 0 - 4.5-55.2 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 5.4-12.7 HB3 GLN 101 - QD ARG 423 far 0 78 0 - 5.8-50.3 HG LEU 93 - QD ARG 123 far 0 73 0 - 6.4-14.5 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 6.6-9.3 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 7.9-13.6 HB VAL 104 - QD ARG 123 far 0 99 0 - 8.0-12.1 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 8.7-13.0 QB ARG 123 - QD ARG 423 far 0 100 0 - 9.2-40.0 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 9.4-47.9 HB VAL 104 - QD ARG 423 far 0 99 0 - 9.6-45.0 HG LEU 93 - QD ARG 423 far 0 73 0 - 9.6-45.9 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 = 0.79: QG2 VAL 119 + QD ARG 123 OK 79 99 85 93 1.8-6.0 1756=63, 1761/4027=40...(7) QG2 VAL 119 - QD ARG 423 far 0 99 0 - 7.7-24.0 Violated in 10 structures by 0.47 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 8 assignments used, quality = 0.99: QD1 ILE 100 + QD ARG 123 OK 86 97 90 99 2.1-9.4 2729=97, 3485/4040=36...(12) QD1 LEU 122 + QD ARG 123 OK 79 100 95 84 2.3-5.6 ~4039=30, 1302/612=19...(12) QD2 LEU 122 + QD ARG 123 OK 73 100 83 88 1.8-6.7 3992/4041=41...(11) QD1 ILE 100 - QD ARG 423 far 7 97 8 - 2.2-26.1 QQG VAL 104 - QD ARG 123 far 5 100 5 - 5.4-9.9 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 6.0-28.1 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 7.6-26.4 QQG VAL 104 - QD ARG 423 far 0 100 0 - 8.1-07.5 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: HA ASP 120 + QD ARG 123 OK 93 98 100 95 1.9-3.8 4032/2.5=47, 4031/2.6=45...(6) HA GLU 125 - QD ARG 123 far 2 89 3 - 4.6-9.6 Violated in 2 structures by 0.02 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 2 out of 9 assignments used, quality = 0.76: HB VAL 119 + QD ARG 123 OK 65 99 73 90 2.3-7.3 2.1/4025=80...(5) HG2 PRO 58 + QD ARG 123 OK 32 100 58 56 3.1-19.8 1755/4025=29...(4) HG2 PRO 97 - QD ARG 123 poor 14 81 40 44 1.9-12.5 8117/2729=25...(3) HG2 PRO 97 - QD ARG 423 far 12 81 15 - 3.0-52.4 HG2 PRO 58 - QD ARG 423 far 10 100 10 - 4.2-50.6 QG GLU 54 - QD ARG 123 far 7 100 8 - 5.2-22.0 QG GLU 54 - QD ARG 423 far 0 100 0 - 5.9-37.0 HB VAL 119 - QD ARG 423 far 0 99 0 - 9.3-48.9 HB2 LEU 89 - QD ARG 423 far 0 100 0 - 9.8-45.7 Violated in 9 structures by 0.52 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 2.6=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 9.2-40.0 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.98: HA ASP 120 + QB ARG 123 OK 98 100 100 99 2.3-5.2 4027/2.6=69, 4035/2.5=63...(6) HA GLU 125 - QB ARG 123 far 8 60 13 - 5.0-7.7 Violated in 8 structures by 0.23 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG3 ARG 123 OK 99 100 100 100 2.4-5.2 4027/2.5=81, 4035/1.8=76...(5) HA ASP 120 - HG3 ARG 103 far 5 98 5 - 5.5-11.8 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.4-10.1 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 8.4-14.7 Violated in 14 structures by 0.27 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.5-3.6 1232=100, 1231/1.8=78...(14) HA LEU 122 - HG3 ARG 103 poor 19 83 23 - 4.0-7.9 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.1-6.9 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.2-11.8 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 6.9-12.1 HA ARG 123 - HG3 ARG 423 far 0 100 0 - 7.6-76.1 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.5-14.6 HA LEU 122 - HG3 ARG 423 far 0 87 0 - 9.1-72.0 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 16 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.5-3.9 1231=100, 1232/1.8=76...(14) HA LEU 122 - HG2 ARG 103 poor 5 80 25 23 4.1-7.6 4.1/4038=8, 3.0/3999=5...(6) HA PRO 75 - HG LEU 86 far 3 67 5 - 3.7-14.2 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.0-7.0 HA ARG 108 - HG LEU 86 far 0 81 0 - 5.6-15.6 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 6.0-11.7 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 6.0-12.4 HB2 SER 111 - HG LEU 86 far 0 71 0 - 6.2-15.9 HA PRO 75 - HG LEU 386 far 0 67 0 - 6.5-41.9 HA ARG 123 - HG2 ARG 423 far 0 100 0 - 7.7-74.8 HA GLN 107 - HG LEU 386 far 0 90 0 - 8.3-45.7 HA GLN 107 - HG LEU 86 far 0 90 0 - 8.4-18.5 HA ARG 108 - HG LEU 386 far 0 81 0 - 9.2-43.0 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 9.3-15.6 HA LEU 122 - HG2 ARG 423 far 0 87 0 - 9.3-70.8 HB2 SER 111 - HG LEU 386 far 0 71 0 - 10.0-42.2 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 4 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 2.5-5.0 4032/1.8=76, 4027/2.5=74...(5) HA ASP 120 - HG2 ARG 103 far 0 96 0 - 6.0-11.9 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.5-10.1 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 7.9-14.0 Violated in 8 structures by 0.13 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 6 out of 22 assignments used, quality = 0.99: QD1 LEU 122 + HG3 ARG 103 OK 64 97 78 85 1.8-7.2 4007/2.5=41, ~4008=22...(18) QD2 LEU 122 + HG3 ARG 123 OK 63 99 83 77 1.9-6.7 4039/2.5=31...(9) QD1 LEU 122 + HG3 ARG 123 OK 57 99 83 70 3.1-6.1 ~4039=18, 933/1232=15...(10) QD1 ILE 100 + HG3 ARG 123 OK 45 100 65 69 2.0-9.3 2729/2.5=47, 631/1.8=16...(6) QD2 LEU 122 + HG3 ARG 103 OK 44 96 58 79 2.1-8.3 4008/2.5=41, ~4007=24...(16) QD1 ILE 100 + HG3 ARG 103 OK 32 97 45 74 3.4-7.3 2732/3549=29...(14) QQG VAL 104 - HG3 ARG 103 poor 19 98 25 77 3.2-5.8 3578/4.2=30, ~3561=16...(10) QG2 ILE 100 - HG3 ARG 103 poor 18 67 28 - 2.8-6.0 QG2 ILE 100 - HG3 ARG 123 far 12 71 18 - 3.2-10.3 QD1 ILE 100 - HG3 ARG 403 far 5 97 5 - 3.8-38.9 QG2 ILE 100 - HG3 ARG 403 far 3 67 5 - 4.2-36.0 QD1 ILE 100 - HG3 ARG 423 far 2 100 3 - 2.8-43.6 QG2 ILE 100 - HG3 ARG 423 far 2 71 3 - 3.1-40.6 QD2 LEU 122 - HG3 ARG 423 far 0 99 0 - 5.6-45.8 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.7-11.7 QD1 LEU 122 - HG3 ARG 403 far 0 97 0 - 7.0-39.2 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 7.5-43.9 QQG VAL 104 - HG3 ARG 403 far 0 98 0 - 7.5-18.3 QD2 LEU 86 - HG3 ARG 403 far 0 88 0 - 7.6-28.9 QD2 LEU 122 - HG3 ARG 403 far 0 96 0 - 8.0-41.2 QG2 VAL 77 - HG3 ARG 403 far 0 93 0 - 9.8-22.7 QD2 LEU 86 - HG3 ARG 103 far 0 88 0 - 9.8-17.9 Violated in 1 structures by 0.01 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 16 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 poor 6 74 30 29 1.8-7.2 ~4007=7, ~4008=6...(8) HB2 LEU 122 - HG3 ARG 123 far 6 78 8 - 3.4-6.4 HB ILE 100 - HG3 ARG 123 far 5 97 5 - 3.8-12.5 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 4.1-7.9 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.5-8.1 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.5-13.2 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 5.9-71.2 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 5.9-13.4 HB ILE 100 - HG3 ARG 403 far 0 93 0 - 6.1-65.7 HG2 ARG 103 - HG3 ARG 403 far 0 96 0 - 7.3-64.1 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 8.6-15.1 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 9.1-74.7 HG LEU 86 - HG3 ARG 403 far 0 78 0 - 9.5-54.8 HB2 LEU 122 - HG3 ARG 423 far 0 78 0 - 9.5-71.4 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 7 out of 24 assignments used, quality = 0.99: QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 123 OK 63 100 83 77 1.9-7.3 4039/2.5=22, 3050=21...(11) QD1 LEU 122 + HG2 ARG 103 OK 60 97 78 80 1.9-7.1 4007/2.5=35...(18) QD1 LEU 122 + HG2 ARG 123 OK 47 100 70 67 3.1-6.8 2.1/3050=18, ~4039=15...(11) QD2 LEU 122 + HG2 ARG 103 OK 36 97 50 74 1.9-8.3 4008/2.5=36, ~4007=20...(17) QD1 ILE 100 + HG2 ARG 123 OK 33 97 50 67 1.9-9.9 2729/2.5=40, 631=20...(7) QD1 ILE 100 + HG2 ARG 103 OK 24 91 38 71 3.5-6.3 4.1/3548=25, 2728/2.5=19...(14) QQG VAL 104 - HG2 ARG 103 far 17 96 18 - 3.8-5.9 QD1 ILE 100 - HG2 ARG 403 far 7 91 8 - 3.2-38.4 ?HB3 LEU 73 - HG LEU 86 far 4 89 5 - 3.8-11.9 QD1 ILE 100 - HG2 ARG 423 far 2 97 3 - 1.8-42.5 ?HB3 LEU 73 - HG LEU 386 far 2 89 3 - 4.3-41.1 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 5.3-44.7 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 5.3-14.4 QQG VAL 104 - HG LEU 386 far 0 90 0 - 5.9-11.1 QD1 LEU 122 - HG2 ARG 403 far 0 97 0 - 6.1-38.6 QQG VAL 104 - HG LEU 86 far 0 90 0 - 6.1-9.8 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 6.1-21.3 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.2-12.1 QG2 VAL 77 - HG LEU 386 far 0 75 0 - 6.5-14.1 QQG VAL 104 - HG2 ARG 403 far 0 96 0 - 6.7-17.6 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 6.8-42.8 QD2 LEU 122 - HG2 ARG 403 far 0 97 0 - 7.1-40.5 QD2 LEU 86 - HG2 ARG 403 far 0 74 0 - 8.4-27.9 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 11 assignments used, quality = 0.74: QD2 LEU 122 + QB ARG 123 OK 66 85 83 94 1.9-6.1 3079/4.0=37, 3992/3.5=29...(21) QD1 ILE 100 + QB ARG 123 OK 23 99 33 71 3.1-9.8 2729/2.6=48, 3484/2.5=17...(7) QD1 LEU 122 - QB ARG 123 poor 20 87 25 92 4.0-6.0 ~3992=19, ~3989=19...(23) QG2 ILE 100 - QB ARG 123 far 5 95 5 - 4.8-11.2 QD1 ILE 100 - QB ARG 423 far 2 99 3 - 3.4-27.7 QG2 ILE 100 - QB ARG 423 far 2 95 3 - 4.2-25.0 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 5.9-29.7 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.9-11.3 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 7.3-10.1 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 7.6-28.0 QQG VAL 104 - QB ARG 423 far 0 92 0 - 9.8-08.8 Violated in 16 structures by 0.21 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.53: QE TYR 52 + QD ARG 123 OK 53 99 55 98 3.3-17.1 238/4025=86...(5) QE TYR 52 - QD ARG 423 far 12 99 13 - 3.5-33.1 Violated in 12 structures by 2.27 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.0-3.9 4043/2.5=80, 4044/2.5=77...(14) H LEU 118 - QD ARG 123 far 0 99 0 - 7.3-9.9 H ARG 123 - QD ARG 423 far 0 76 0 - 9.9-54.6 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 3 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.6-6.3 3.0/4027=94, 806/4025=85...(7) H ALA 55 - QD ARG 123 far 0 97 0 - 9.1-25.1 H ALA 55 - QD ARG 423 far 0 97 0 - 9.4-51.3 Violated in 4 structures by 0.11 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.8-3.7 4048/2.5=74, 4044/1.8=74...(12) H LEU 118 - HG3 ARG 103 far 11 89 13 - 5.1-11.1 H ARG 123 - HG3 ARG 103 far 7 88 8 - 5.3-10.4 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.2-11.2 H ARG 123 - HG3 ARG 423 far 0 92 0 - 9.7-73.5 H GLU 114 - HG3 ARG 103 far 0 94 0 - 9.9-16.9 Violated in 2 structures by 0.01 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.8-3.7 4043/1.8=73, 4048/2.5=72...(13) H LEU 118 - HG2 ARG 103 poor 5 87 25 21 4.9-11.0 3.0/3545=5, ~3541=4...(6) H ARG 123 - HG2 ARG 103 far 0 86 0 - 5.6-10.4 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.6-11.5 H GLU 114 - HG LEU 86 far 0 85 0 - 7.9-17.9 H ARG 123 - HG2 ARG 423 far 0 92 0 - 9.7-72.7 Violated in 3 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.9 2.9=100 H ARG 123 - HA ARG 423 far 0 100 0 - 9.0-74.1 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 2 assignments used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.5-3.6 3.6=100 H ARG 124 - HA ARG 423 far 0 97 0 - 9.9-75.3 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.2-2.8 3.5=96, 3565/2.5=46...(15) H LEU 118 - QB ARG 123 far 0 76 0 - 8.0-10.2 H ARG 123 - QB ARG 423 far 0 99 0 - 9.6-55.9 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 3 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.1-2.9 3.4=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 7.6-13.0 HD3 PRO 97 - HB3 ARG 124 far 0 98 0 - 9.3-17.9 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 3 assignments used, quality = 0.89: HB2 ARG 124 + QD ARG 124 OK 89 99 100 90 2.0-2.8 1.8/4052=62, 3.4=54...(5) HB3 ARG 103 - QD ARG 124 far 0 71 0 - 8.3-14.3 QB ALA 61 - QD ARG 124 far 0 100 0 - 9.8-20.6 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 2 assignments used, quality = 0.94: HB3 ARG 124 + QD ARG 124 OK 94 100 100 94 2.1-2.9 1.8/4051=70, 3.4=61...(6) HG2 ARG 123 - QD ARG 124 far 4 78 5 - 3.9-9.5 Violated in 1 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 2 78 3 - 3.0-7.8 HB ILE 100 - QG ARG 124 far 0 92 0 - 8.9-14.7 HB ILE 100 - QG ARG 424 far 0 92 0 - 9.5-51.0 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 6.9-8.9 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 8.2-11.5 H ARG 108 - HB3 ARG 103 far 0 32 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.69: QD2 LEU 96 + HB2 GLN 101 OK 69 72 95 100 2.4-7.0 2.1/4062=92, 4064/1.8=81...(35) QD2 LEU 96 - HB2 GLN 401 far 9 72 13 - 3.0-37.7 QD2 LEU 96 - HB2 GLU 425 far 0 92 0 - 8.6-38.0 Violated in 4 structures by 0.25 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 = 0.79: QD1 LEU 96 + HB2 GLN 101 OK 79 83 95 100 2.6-7.7 3331/3.0=80, 3513/1.8=77...(35) QD1 LEU 96 - HB2 GLN 401 far 8 83 10 - 3.6-35.3 QD1 LEU 96 - HB2 GLU 425 far 0 100 0 - 9.3-35.9 Violated in 4 structures by 0.21 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 20 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 58 64 100 91 2.2-3.0 3.0=52, ~437=24...(13) HB2 GLN 101 - HB3 GLN 401 far 3 68 5 - 2.7-65.0 HG3 GLN 101 - HB3 GLN 401 far 3 64 5 - 2.4-66.7 HB2 GLU 41 - HB3 GLN 401 far 3 63 5 - 1.9-52.9 QB GLN 105 - HB3 GLN 101 far 1 36 3 - 3.9-8.2 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.0-6.2 QB GLN 105 - HB3 GLN 401 far 0 36 0 - 5.1-43.6 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 5.4-13.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 5.7-8.2 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 7.2-51.9 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 7.6-17.3 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.7-12.0 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 9.2-53.4 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 9.3-63.8 HB3 PRO 38 - HB3 GLN 401 far 0 63 0 - 9.3-47.3 HB3 PRO 58 - HB3 GLU 125 far 0 98 0 - 9.4-23.5 HB2 GLN 101 - HB3 GLU 425 far 0 98 0 - 9.5-64.2 QG PRO 38 - HB3 GLN 401 far 0 53 0 - 9.7-29.5 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 = 0.60: QD2 LEU 96 + HB3 GLN 101 OK 60 61 98 100 1.9-6.9 2.1/4065=91, 4060/1.8=83...(33) QD2 LEU 96 - HB3 GLN 401 far 8 61 13 - 3.6-39.0 QD2 LEU 96 - HB3 GLU 425 far 0 92 0 - 8.4-38.9 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 9.7-15.4 Violated in 5 structures by 0.14 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.62: QD1 LEU 96 + HB3 GLN 101 OK 62 65 95 100 3.1-7.0 4062/1.8=80, 3331/3.0=79...(35) QD1 LEU 96 - HB3 GLN 401 far 8 65 13 - 4.2-36.5 QD1 LEU 96 - HB3 GLU 425 far 0 96 0 - 8.2-37.0 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.4-15.6 Violated in 1 structures by 0.12 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.4-3.0 3.0=100 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 8.6-12.0 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 15 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 10 69 15 - 3.7-11.4 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.7-9.1 HB3 GLU 113 - HG3 GLU 76 far 0 64 0 - 5.2-33.9 HB VAL 104 - HG3 GLU 376 far 0 45 0 - 5.4-46.1 HB3 GLU 81 - HG3 GLU 76 far 0 83 0 - 6.1-15.5 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 6.5-12.6 HG LEU 118 - QG GLU 125 far 0 100 0 - 7.0-14.8 HB2 LEU 93 - HG3 GLU 376 far 0 80 0 - 8.1-46.2 HB3 ARG 103 - HG3 GLU 376 far 0 60 0 - 8.8-48.8 HG LEU 118 - HG3 GLU 376 far 0 82 0 - 9.0-49.9 HB3 GLN 101 - HG3 GLU 376 far 0 74 0 - 9.2-48.4 HB3 GLU 113 - QG GLU 425 far 0 85 0 - 9.4-45.3 HB3 PRO 112 - HG3 GLU 76 far 0 43 0 - 9.5-27.1 HB3 GLN 101 - QG GLU 425 far 0 95 0 - 9.9-47.2 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 13 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.2-2.5 2.5=100 QG PRO 126 - QG GLU 125 poor 12 100 33 36 3.1-5.7 ~4082=9, ~4083=9...(8) QB GLN 105 - HG3 GLU 376 far 2 43 5 - 3.9-28.9 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.1-7.1 QB GLU 99 - QG GLU 125 far 0 83 0 - 5.2-13.1 QB GLN 105 - QG GLU 125 far 0 60 0 - 6.6-16.1 HB2 GLN 101 - HG3 GLU 376 far 0 78 0 - 8.1-48.0 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 8.1-28.7 HB2 GLN 101 - QG GLU 425 far 0 98 0 - 8.8-45.8 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 8.8-29.1 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 9.4-22.3 QB GLU 99 - QG GLU 425 far 0 83 0 - 9.9-36.2 HB3 PRO 38 - HG3 GLU 76 far 0 72 0 - 9.9-33.4 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 11 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 41 - HB3 GLN 401 far 3 67 5 - 1.7-50.9 HG2 PRO 97 - HB3 GLN 401 far 1 50 3 - 3.7-68.9 HG2 PRO 97 - HB3 GLN 101 far 1 50 3 - 4.0-8.7 HB VAL 88 - HB3 GLN 101 far 0 58 0 - 5.5-14.8 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.8-7.8 QB GLN 107 - HB3 GLN 401 far 0 70 0 - 8.3-38.6 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 8.8-16.7 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.1-13.0 HG3 GLU 76 - HB3 GLN 401 far 0 50 0 - 9.2-48.4 QG GLU 125 - HB3 GLN 401 far 0 72 0 - 9.9-47.2 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 12 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 41 - HB2 GLN 401 far 4 79 5 - 2.5-49.4 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.3-9.1 HG2 PRO 97 - HB2 GLN 401 far 0 59 0 - 4.4-67.4 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.1 HB VAL 88 - HB2 GLN 101 far 0 69 0 - 5.3-15.3 HG3 GLU 76 - HB2 GLN 401 far 0 59 0 - 8.1-48.0 QB GLN 107 - HB2 GLN 401 far 0 82 0 - 8.6-37.2 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.7-12.8 QG GLU 125 - HB2 GLN 401 far 0 84 0 - 8.8-45.8 HB2 LEU 87 - HB2 GLN 101 far 0 62 0 - 9.9-18.3 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 10.0-17.2 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 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.3-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.9-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.1-3.5 4.1=87, 4074/1.8=78...(18) H GLY 127 - HB3 GLU 125 poor 18 89 20 - 4.8-8.1 H GLN 101 - HB3 GLN 401 far 2 46 5 - 3.7-66.5 H GLU 53 - HB3 GLN 101 far 0 44 0 - 6.4-14.2 H GLN 59 - HB3 GLU 125 far 0 89 0 - 9.5-27.3 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 6 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-3.6 4.1=68, 4073/1.8=65...(18) H GLY 127 - HB2 GLU 125 lone 3 89 33 10 3.4-7.3 3.6/1059=9 H GLN 101 - HB2 GLN 401 far 3 55 5 - 3.9-64.9 H GLU 53 - HB2 GLN 101 far 0 53 0 - 6.7-15.2 H GLN 59 - HB2 GLU 125 far 0 89 0 - 9.0-28.4 H GLU 53 - HB2 GLU 425 far 0 71 0 - 9.8-66.7 Violated in 5 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 7 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 2.3-2.7 2.3=100 HA VAL 77 - HB2 PRO 109 far 0 78 0 - 6.9-32.8 HA PRO 126 - HB2 PRO 109 far 0 95 0 - 8.4-24.5 HA VAL 77 - HB2 PRO 409 far 0 78 0 - 9.0-50.6 HA PRO 109 - HB3 PRO 126 far 0 89 0 - 9.8-27.8 HA SER 79 - HB2 PRO 109 far 0 98 0 - 10.0-28.0 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 2 out of 15 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-4.0 3.0=100 HA VAL 104 + HB2 PRO 109 OK 31 84 43 86 3.1-8.6 528/1234=40...(13) HA2 GLY 110 - HB2 PRO 109 far 2 97 3 - 5.0-6.6 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.3-8.3 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 5.4-23.3 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 6.6-9.4 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.1-10.3 HA GLU 113 - HB2 PRO 409 far 0 86 0 - 8.2-49.9 HA LYS 80 - HB2 PRO 109 far 0 69 0 - 8.3-24.2 HA ARG 66 - HB2 PRO 409 far 0 89 0 - 8.5-46.6 HA GLU 81 - HB2 PRO 109 far 0 80 0 - 8.8-25.0 HD3 PRO 112 - HB2 PRO 409 far 0 95 0 - 9.0-47.5 HA3 GLY 94 - HB2 PRO 409 far 0 64 0 - 9.1-55.2 HA2 GLY 110 - HB2 PRO 409 far 0 97 0 - 9.7-54.5 HA GLU 81 - HB2 PRO 409 far 0 80 0 - 9.9-48.5 Violated in 14 structures by 0.19 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 3 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 - 9.2-14.6 HA2 GLY 94 - HB2 PRO 409 far 0 59 0 - 9.3-54.0 Violated in 2 structures by 0.01 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 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 27 38 90 77 5.2-6.4 ~1558=37, ~1562=33...(4) HA3 GLY 57 - HD3 PRO 98 far 2 85 3 - 5.6-16.1 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 5.7-29.8 HA PHE 47 - HD2 PRO 40 far 0 72 0 - 7.1-16.8 HB2 SER 79 - HD2 PRO 40 far 0 72 0 - 8.8-27.1 HA GLU 41 - HD3 PRO 398 far 0 52 0 - 9.0-59.4 HA PRO 126 - HD3 PRO 398 far 0 95 0 - 9.4-74.2 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 9.6-22.4 HA GLU 41 - HD2 PRO 340 far 0 38 0 - 9.8-37.1 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 126 far 0 78 0 - 9.4-27.8 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 125 + HD3 PRO 126 OK 89 100 100 89 2.2-3.0 4083/1.8=65, 3.8=48...(7) HA ASP 120 - HD3 PRO 126 far 2 60 3 - 3.9-14.0 Violated in 1 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.91: HA GLU 125 + HD2 PRO 126 OK 91 100 100 91 2.0-2.5 4082/1.8=69, 3.8=51...(7) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 4.9-13.7 HA ASP 120 - HD3 PRO 398 far 0 52 0 - 6.3-71.9 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 6.7-16.3 HA ASP 120 - HD3 PRO 98 far 0 52 0 - 9.1-16.7 HA GLU 125 - HD3 PRO 398 far 0 94 0 - 9.7-73.4 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 6.1-11.2 H SER 79 - HB2 PRO 409 far 0 59 0 - 9.4-44.2 H SER 79 - HB2 PRO 109 far 0 59 0 - 9.9-28.7 Violated in 20 structures by 4.03 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 8 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 5 71 8 - 3.4-8.6 HG2 GLN 101 - HG3 GLN 401 far 2 100 3 - 3.9-65.9 QG GLN 105 - HG3 GLN 401 far 0 71 0 - 4.4-45.1 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 5.2-8.0 HB2 PRO 98 - HG3 GLN 401 far 0 73 0 - 5.8-72.3 HG2 GLU 85 - HG3 GLN 101 far 0 92 0 - 7.6-17.5 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 8.2-14.2 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-3.8 656/1.8=78, 4.2=70...(31) HA GLN 101 - HG3 GLN 401 far 5 100 5 - 3.7-64.2 Violated in 1 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.88: HB2 LEU 96 + HG3 GLN 101 OK 85 87 98 100 2.0-5.6 4096/1.8=89, 3.2/4092=60...(32) HG12 ILE 100 + HG3 GLN 101 OK 24 92 28 94 2.4-9.2 3493/4105=44...(14) HB2 LEU 96 - HG3 GLN 401 far 9 87 10 - 1.7-65.2 HG12 ILE 100 - HG3 GLN 401 far 2 92 3 - 5.4-66.4 QG ARG 66 - HG3 GLN 101 far 0 60 0 - 7.5-17.5 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 8.6-12.6 Violated in 9 structures by 0.19 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.62: QB ALA 102 + HG3 GLN 101 OK 62 76 83 99 3.2-6.2 3.0/4104=60, 5.0/4089=48...(15) QB ALA 102 - HG3 GLN 401 far 4 76 5 - 3.7-39.6 QB ALA 42 - HG3 GLN 401 far 0 68 0 - 7.2-26.6 HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.8-13.0 Violated in 19 structures by 0.97 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + HG3 GLN 101 OK 89 93 95 100 2.0-6.1 3503/1.8=88...(35) QD1 LEU 96 - HG3 GLN 401 far 9 93 10 - 2.8-36.7 Violated in 4 structures by 0.24 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 4 out of 18 assignments used, quality = 0.97: QQG VAL 104 + HG3 GLN 101 OK 74 83 93 97 3.1-5.8 3596/1.8=64...(15) QG2 ILE 100 + HG3 GLN 101 OK 64 99 65 99 3.0-6.8 1609/4092=48, 1612=48...(20) HB3 LEU 96 + HG3 GLN 101 OK 53 63 85 100 1.7-7.0 ~4096=57, 1.8/4090=53...(31) QD1 ILE 100 + HG3 GLN 101 OK 25 96 30 88 3.7-8.6 3489/4105=36...(14) QG2 ILE 100 - HG3 GLN 401 far 7 99 8 - 3.9-36.9 HB3 LEU 96 - HG3 GLN 401 far 6 63 10 - 3.3-66.1 QD1 ILE 100 - HG3 GLN 401 far 5 96 5 - 5.4-39.7 QQG VAL 104 - HG3 GLN 401 far 4 83 5 - 4.5-19.1 QD1 LEU 122 - HG3 GLN 101 far 4 76 5 - 4.9-9.1 QG1 VAL 88 - HG3 GLN 101 far 2 92 3 - 5.2-12.4 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 5.8-10.1 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 7.1-39.9 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.5-11.4 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 7.9-41.8 QD2 LEU 86 - HG3 GLN 101 far 0 100 0 - 8.3-14.9 QD2 LEU 86 - HG3 GLN 401 far 0 100 0 - 8.8-30.5 QD2 LEU 118 - HG3 GLN 401 far 0 76 0 - 9.2-33.3 QG1 VAL 88 - HG3 GLN 401 far 0 92 0 - 9.7-32.3 Violated in 1 structures by 0.02 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.95: HA PRO 98 + HG3 GLN 101 OK 93 100 95 99 2.5-5.9 3438/4105=55, 476/3.5=52...(11) HA ALA 102 + HG3 GLN 101 OK 25 71 35 99 2.8-6.5 2.1/4091=71, 2.9/4104=59...(13) HA PRO 98 - HG3 GLN 401 far 5 100 5 - 3.1-70.1 HA GLU 99 - HG3 GLN 101 far 5 99 5 - 5.7-8.7 HA ALA 102 - HG3 GLN 401 far 4 71 5 - 4.7-65.5 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.7-9.1 HA GLU 99 - HG3 GLN 401 far 0 99 0 - 7.0-69.9 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 7.2-17.8 HA ARG 103 - HG3 GLN 401 far 0 71 0 - 7.8-64.1 Violated in 6 structures by 0.10 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 2 out of 22 assignments used, quality = 0.64: HA ALA 102 + QG GLN 105 OK 42 43 100 99 1.6-4.2 2.1/4097=65, 1587/2.1=54...(10) HA PRO 98 + HG2 GLN 101 OK 38 100 40 96 4.3-6.1 4094/1.8=45...(10) HA ALA 102 - HG2 GLN 101 far 9 71 13 - 3.2-6.6 HA ARG 103 - QG GLN 105 poor 8 43 73 26 3.4-7.2 3578/3504=15, 3558/4097=14 HA ALA 102 - HG2 GLN 401 far 4 71 5 - 4.2-64.0 HA PRO 98 - QG GLN 405 far 3 70 5 - 4.5-47.4 HA PRO 98 - HG2 GLN 401 far 2 100 3 - 4.4-68.6 HA ALA 102 - QG GLN 405 far 2 43 5 - 4.2-43.2 HA PRO 98 - QG GLN 105 far 0 70 0 - 5.6-9.3 HA GLU 99 - QG GLN 405 far 0 69 0 - 6.6-47.3 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 6.7-9.0 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 7.2-9.0 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.4-10.5 HA ARG 103 - HG2 GLN 401 far 0 71 0 - 8.1-62.5 HA ARG 74 - QG GLN 405 far 0 43 0 - 8.1-30.2 HA ARG 103 - QG GLN 405 far 0 43 0 - 8.5-42.1 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 8.5-17.2 HA GLU 99 - HG2 GLN 401 far 0 99 0 - 8.5-68.3 HA PHE 50 - QG GLN 105 far 0 58 0 - 9.0-20.6 HA ARG 74 - QG GLN 105 far 0 43 0 - 9.4-25.8 HD2 PRO 112 - QG GLN 105 far 0 45 0 - 9.4-15.1 HD2 PRO 112 - HG2 GLN 101 far 0 73 0 - 9.7-19.7 Violated in 2 structures by 0.02 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 16 assignments used, quality = 0.65: HB2 LEU 96 + HG2 GLN 101 OK 65 71 93 100 1.8-5.6 3.2/3503=52, 4090/1.8=45...(28) HB2 LEU 96 - HG2 GLN 401 far 5 71 8 - 2.4-63.7 HG12 ILE 100 - HG2 GLN 101 far 5 99 5 - 3.4-8.9 HB2 LEU 96 - QG GLN 105 far 1 43 3 - 4.1-11.6 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 6.1-12.7 QG ARG 74 - QG GLN 405 far 0 57 0 - 6.3-14.3 HG12 ILE 100 - HG2 GLN 401 far 0 99 0 - 6.7-64.9 QG ARG 66 - HG2 GLN 101 far 0 78 0 - 7.5-16.0 HB2 LEU 96 - QG GLN 405 far 0 43 0 - 7.5-43.3 QG ARG 66 - QG GLN 105 far 0 48 0 - 7.5-19.9 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 8.5-11.3 QG ARG 74 - QG GLN 105 far 0 57 0 - 8.6-25.2 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 8.8-12.6 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 9.2-44.8 Violated in 12 structures by 0.29 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 1 out of 14 assignments used, quality = 0.45: QB ALA 102 + QG GLN 105 OK 45 46 100 97 2.6-5.2 2.1/1588=51, ~1587=49...(11) HB3 LYS 80 - QG GLN 105 poor 11 35 33 - 1.9-25.5 QB ALA 102 - HG2 GLN 101 far 9 76 13 - 4.2-6.3 HB3 LEU 118 - QG GLN 105 far 5 70 8 - 5.1-10.1 QB ALA 102 - HG2 GLN 401 far 4 76 5 - 4.0-38.3 QB ALA 102 - QG GLN 405 far 2 46 5 - 4.4-20.9 QB ALA 42 - HG2 GLN 401 far 0 68 0 - 7.6-25.5 QB ALA 42 - QG GLN 405 far 0 41 0 - 8.0-09.2 HG3 ARG 78 - QG GLN 105 far 0 66 0 - 8.0-27.3 HG3 ARG 78 - QG GLN 405 far 0 66 0 - 8.0-28.3 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 8.4-12.5 HB3 LYS 80 - HG2 GLN 101 far 0 60 0 - 9.9-25.5 Violated in 14 structures by 0.22 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 21 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 96 100 100 96 2.2-3.0 437=64, 1.8/3511=48...(15) HB2 GLN 101 - QG GLN 105 far 5 71 8 - 3.0-7.3 HB2 GLU 41 - HG2 GLN 401 far 5 100 5 - 3.7-51.8 HB2 GLN 101 - QG GLN 405 far 4 71 5 - 2.3-43.1 HG3 GLN 101 - QG GLN 105 far 4 70 5 - 3.4-8.6 HG3 GLN 101 - HG2 GLN 401 far 2 100 3 - 3.9-65.9 HG3 GLN 101 - QG GLN 405 far 0 70 0 - 4.4-45.1 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 4.6-63.8 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 4.7-9.4 HB2 GLU 41 - QG GLN 405 far 0 70 0 - 5.0-32.0 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 5.1-69.5 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 6.3-18.9 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.7-9.2 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 7.4-50.7 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 7.5-12.1 HB3 PRO 97 - QG GLN 405 far 0 50 0 - 7.6-48.5 QB GLU 99 - QG GLN 405 far 0 66 0 - 7.6-32.0 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.2-11.0 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 8.5-13.0 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 9.6-16.0 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 17 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 GLN 101 - HG3 GLN 401 far 5 96 5 - 2.4-66.7 HB VAL 104 - HG3 GLN 101 far 2 100 3 - 4.4-9.1 HB3 PRO 98 - HG3 GLN 101 far 2 68 3 - 4.7-8.5 HB3 PRO 98 - HG3 GLN 401 far 0 68 0 - 5.1-72.4 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 6.4-16.8 HB VAL 104 - HG3 GLN 401 far 0 100 0 - 6.8-61.0 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 7.7-12.2 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 8.3-14.4 HB3 GLU 81 - HG3 GLN 101 far 0 76 0 - 8.4-25.7 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 8.9-52.2 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.0-12.1 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 9.3-16.7 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 9.6-60.4 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 9.8-68.4 HB2 LEU 65 - HG3 GLN 101 far 0 90 0 - 9.8-15.5 QB GLU 76 - HG3 GLN 401 far 0 63 0 - 10.0-34.6 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 2.1-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 25 97 35 75 2.4-11.2 1229/3.0=38, 1229=35...(7) HE22 GLN 105 - HG3 GLN 401 far 5 97 5 - 4.1-63.2 HE22 GLN 101 - HG3 GLN 401 far 2 99 3 - 3.7-68.3 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 6 assignments used, quality = 0.96: H LEU 96 + HG3 GLN 101 OK 92 97 95 100 3.3-7.5 1183/1.8=88...(15) QD PHE 92 + HG3 GLN 101 OK 53 99 58 92 4.6-9.3 148/4092=66...(10) H LEU 96 - HG3 GLN 401 far 10 97 10 - 3.7-66.9 QD PHE 92 - HG3 GLN 401 far 5 99 5 - 6.0-44.1 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.1-13.3 HE22 GLN 107 - HG3 GLN 401 far 0 71 0 - 9.1-56.4 Violated in 1 structures by 0.10 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 2 out of 6 assignments used, quality = 0.96: H ARG 103 + HG3 GLN 101 OK 85 100 85 99 4.4-6.7 3.7/4091=68, 4.5/4104=56...(14) H ILE 100 + HG3 GLN 101 OK 75 100 75 100 3.6-6.9 241/3.0=98, 4.6/4105=61...(14) H ILE 100 - HG3 GLN 401 far 7 100 8 - 4.5-68.4 H ARG 103 - HG3 GLN 401 far 0 100 0 - 7.0-65.2 QE PHE 47 - HG3 GLN 101 far 0 97 0 - 8.7-14.6 HZ2 TRP 72 - HG3 GLN 401 far 0 99 0 - 9.2-54.7 Violated in 7 structures by 0.11 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-3.5 3.5=100 H ALA 95 + HG3 GLN 101 OK 23 97 30 80 4.4-8.1 1113/4092=34, 447/3.5=31...(7) HE21 GLN 101 - HG3 GLN 401 far 2 100 3 - 4.2-67.7 H ALA 95 - HG3 GLN 401 far 0 97 0 - 5.4-65.8 H GLY 57 - HG3 GLN 101 far 0 98 0 - 9.6-17.9 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.8-14.0 Violated in 1 structures by 0.01 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 2.0-4.9 1214/3.0=74, 3.6/4089=72...(17) H ALA 102 - HG3 GLN 401 far 5 100 5 - 5.5-66.9 H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.3-10.4 H GLY 106 - HG3 GLN 401 far 0 96 0 - 6.7-60.9 Violated in 3 structures by 0.03 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-4.7 4109/1.8=82, 2.9/4089=67...(26) H GLN 101 - HG3 GLN 401 far 5 100 5 - 2.9-66.7 H LEU 89 - HG3 GLN 101 far 0 99 0 - 7.3-13.7 H ALA 116 - HG3 GLN 101 far 0 100 0 - 9.9-15.8 Violated in 5 structures by 0.13 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 2.2-4.0 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.9=100 HE22 GLN 105 + HG2 GLN 101 OK 24 97 33 75 3.1-12.0 1229/3.0=28, 1229/1.8=21...(8) HE22 GLN 105 - HG2 GLN 401 far 5 97 5 - 2.4-61.6 HE22 GLN 101 - QG GLN 105 far 3 68 5 - 3.8-10.1 HE22 GLN 101 - QG GLN 405 far 3 68 5 - 4.4-45.8 HE22 GLN 101 - HG2 GLN 401 far 2 99 3 - 2.0-66.8 HE22 GLN 105 - QG GLN 405 far 2 65 3 - 2.4-41.1 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 2 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.9 3.5=100 H ALA 95 + HG2 GLN 101 OK 37 97 45 84 3.4-7.9 445/1183=33...(9) H ALA 95 - HG2 GLN 401 far 5 97 5 - 4.6-64.4 HE21 GLN 101 - QG GLN 105 far 3 70 5 - 3.9-10.0 HE21 GLN 101 - QG GLN 405 far 3 70 5 - 5.0-45.3 HE21 GLN 101 - HG2 GLN 401 far 2 100 3 - 3.0-66.2 H ALA 95 - QG GLN 105 far 2 65 3 - 4.1-12.4 H ALA 95 - QG GLN 405 far 0 65 0 - 6.0-43.7 H LEU 122 - QG GLN 105 far 0 52 0 - 7.5-13.7 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.5-13.8 Violated in 1 structures by 0.01 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 3.0-5.2 4104/1.8=70, 1214/3.0=68...(13) H GLY 106 + QG GLN 105 OK 63 63 100 99 1.9-4.6 4.6=87, 2.5/3606=56...(6) H ALA 102 + QG GLN 105 OK 57 70 83 98 4.2-6.4 3.0/4097=69, 2.9/1588=52...(8) H GLY 106 - HG2 GLN 101 far 5 96 5 - 5.2-10.0 H ALA 102 - QG GLN 405 far 4 70 5 - 4.6-44.5 H GLY 106 - HG2 GLN 401 far 0 96 0 - 6.2-59.4 H ALA 102 - HG2 GLN 401 far 0 100 0 - 6.4-65.4 H GLY 106 - QG GLN 405 far 0 63 0 - 7.0-39.3 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 10 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-4.4 4105/1.8=68, 2.9/656=62...(18) H GLN 101 - HG2 GLN 401 far 5 100 5 - 4.2-65.1 H GLN 101 - QG GLN 405 far 2 70 3 - 5.1-44.4 H GLN 101 - QG GLN 105 far 0 70 0 - 5.5-8.4 H LEU 89 - QG GLN 105 far 0 69 0 - 5.9-16.1 H LEU 89 - HG2 GLN 101 far 0 99 0 - 6.2-12.0 H GLY 127 - QG GLN 105 far 0 63 0 - 8.2-23.6 H LEU 89 - QG GLN 405 far 0 69 0 - 8.7-39.1 H ALA 116 - HG2 GLN 101 far 0 100 0 - 9.2-16.1 H ALA 116 - QG GLN 105 far 0 70 0 - 9.6-13.0 Violated in 10 structures by 0.21 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 - 3.4-29.8 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 16 assignments used, quality = 0.99: HA GLU 54 + QD TYR 52 OK 91 97 100 94 3.8-4.6 2183/2.2=48, 2184=32...(15) HD2 PRO 97 + QD TYR 52 OK 89 100 90 99 2.1-5.1 2.3/243=58, 1.8/241=55...(19) HD3 PRO 58 + QD TYR 52 OK 29 100 30 96 2.9-6.2 3.6/42=34, 3.0/245=33...(16) HD3 PRO 98 - QD TYR 52 far 5 92 5 - 4.0-9.5 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 4.7-48.2 HD3 PRO 58 - QD TYR 352 far 0 100 0 - 5.5-44.0 HA GLU 54 - QD TYR 352 far 0 97 0 - 6.3-47.8 HD3 PRO 112 - QD TYR 52 far 0 93 0 - 8.0-20.0 HA GLU 113 - QD TYR 52 far 0 78 0 - 8.0-22.0 HA GLU 113 - QD TYR 352 far 0 78 0 - 8.2-37.7 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.1-11.6 HA ARG 66 - QD TYR 52 far 0 83 0 - 9.2-12.5 QA GLY 128 - QD TYR 352 far 0 87 0 - 9.2-27.3 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 9.3-51.7 HA VAL 104 - QD TYR 352 far 0 76 0 - 9.6-40.9 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.7-12.0 Violated in 16 structures by 0.24 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.94: HA TYR 52 + QD TYR 52 OK 94 100 100 94 2.1-2.7 3.7=47, 2.9/62=35...(10) HD2 PRO 58 - QD TYR 52 far 10 98 10 - 2.7-5.8 HA TYR 52 - QD TYR 352 far 0 100 0 - 5.4-43.5 HD2 PRO 58 - QD TYR 352 far 0 98 0 - 5.9-45.1 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.3-11.2 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 100 2.8-5.1 46/2.2=80, 1605/244=65...(11) HA PRO 58 - QD TYR 352 far 0 96 0 - 9.0-43.1 Violated in 2 structures by 0.12 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.49: HB THR 56 + QD TYR 52 OK 49 73 70 95 3.8-6.9 2.1/248=50, 47/2.2=42...(8) HA THR 56 - QD TYR 52 far 0 95 0 - 5.3-6.7 HA ALA 55 - QD TYR 52 far 0 95 0 - 6.5-7.5 HA ALA 55 - QD TYR 352 far 0 95 0 - 8.1-46.9 HA THR 56 - QD TYR 352 far 0 95 0 - 8.7-43.0 HA ALA 117 - QD TYR 352 far 0 71 0 - 9.0-42.2 HA ALA 117 - QD TYR 52 far 0 71 0 - 9.3-19.5 Violated in 20 structures by 0.89 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.88: HA PRO 58 + QE TYR 52 OK 88 99 90 99 2.0-5.6 2.3/230=52, 42/2.2=51...(13) HA PRO 58 - QE TYR 352 far 0 99 0 - 6.9-43.9 Violated in 9 structures by 0.29 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.61: HB THR 56 + QE TYR 52 OK 47 73 68 95 4.4-7.2 44/2.2=69, 2.1/236=59...(6) HA THR 56 + QE TYR 52 OK 27 95 30 95 5.0-6.2 704/236=49, 2106/235=33...(8) HA ALA 55 - QE TYR 52 far 0 95 0 - 5.2-6.4 HA ALA 55 - QE TYR 352 far 0 95 0 - 7.0-47.7 HA THR 56 - QE TYR 352 far 0 95 0 - 7.1-43.8 HA ALA 117 - QE TYR 352 far 0 71 0 - 8.0-44.1 HA ALA 117 - QE TYR 52 far 0 71 0 - 8.1-20.7 HB THR 56 - QE TYR 352 far 0 73 0 - 8.6-43.1 Violated in 20 structures by 0.95 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 7 assignments used, quality = 1.00: HA TYR 52 + QE TYR 52 OK 98 100 100 99 4.3-4.9 41/2.2=77, 2.5/229=59...(10) HD2 PRO 58 + QE TYR 52 OK 90 92 100 98 1.5-4.1 3.0/230=48, 3.6/46=47...(12) HD2 PRO 58 - QE TYR 352 far 5 92 5 - 3.9-45.9 HA TYR 52 - QE TYR 352 far 0 100 0 - 6.0-44.3 HA ALA 102 - QE TYR 352 far 0 68 0 - 8.6-46.8 HA ALA 102 - QE TYR 52 far 0 68 0 - 9.9-12.4 HA ALA 63 - QE TYR 52 far 0 100 0 - 10.0-12.0 Violated in 5 structures by 0.07 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 3 out of 13 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 94 99 100 94 1.8-3.2 2183=55, 101/2190=34...(13) HD3 PRO 58 + QE TYR 52 OK 93 97 100 95 2.0-4.4 3.0/230=37, 3.6/46=36...(13) HD2 PRO 97 + QE TYR 52 OK 87 99 90 97 2.0-5.6 1.8/228=37, ~241=29...(20) HD3 PRO 58 - QE TYR 352 far 5 97 5 - 3.4-44.9 HD3 PRO 98 - QE TYR 52 far 5 97 5 - 3.9-10.1 HD2 PRO 97 - QE TYR 352 far 2 99 3 - 4.5-49.0 HA GLU 54 - QE TYR 352 far 0 99 0 - 6.0-48.6 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 8.1-52.5 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.3-22.6 HA GLU 113 - QE TYR 352 far 0 65 0 - 8.8-38.5 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.1-13.1 HD3 PRO 112 - QE TYR 52 far 0 85 0 - 9.3-21.2 QA GLY 128 - QE TYR 352 far 0 95 0 - 9.3-28.7 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.49: HA TRP 72 + HD1 TRP 72 OK 49 85 93 62 2.7-4.7 4.6=30, 3.0/220=27...(5) HA TRP 72 - HD1 TRP 372 far 0 85 0 - 8.6-41.8 HA ASP 37 - HD1 TRP 72 far 0 65 0 - 10.0-19.8 Violated in 18 structures by 0.63 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.57: HA PRO 40 + HD1 TRP 72 OK 57 99 63 93 2.7-13.7 1631/223=53, 3.8/221=46...(6) HA PRO 40 - HD1 TRP 372 far 0 99 0 - 5.3-36.6 Violated in 20 structures by 2.70 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 7 assignments used, quality = 0.28: HA GLU 41 + HD1 TRP 72 OK 28 99 38 75 2.4-13.8 160/54=60, 650/648=36 HA GLU 41 - HD1 TRP 372 far 10 99 10 - 1.9-37.6 HA LEU 87 - HD1 TRP 72 far 2 76 3 - 5.2-11.3 HB2 SER 79 - HD1 TRP 72 far 2 65 3 - 3.6-15.1 HA SER 79 - HD1 TRP 72 far 2 65 3 - 5.9-16.0 HA LEU 87 - HD1 TRP 372 far 0 76 0 - 6.6-40.4 HA PRO 109 - HD1 TRP 72 far 0 97 0 - 9.7-23.2 Violated in 18 structures by 2.57 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 9 assignments used, quality = 0.00: HA ALA 43 - HD1 TRP 72 far 17 100 18 - 5.4-13.5 HA LEU 68 - HD1 TRP 72 far 9 73 13 - 4.8-12.3 HA ALA 42 - HD1 TRP 372 far 5 90 5 - 5.2-38.2 HA ALA 43 - HD1 TRP 372 far 2 100 3 - 5.3-35.8 HA GLU 90 - HD1 TRP 372 far 0 99 0 - 6.3-47.6 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 7.0-17.3 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.2-16.6 HA2 GLY 39 - HD1 TRP 372 far 0 85 0 - 7.4-36.6 HA LEU 68 - HD1 TRP 372 far 0 73 0 - 9.6-41.0 Violated in 19 structures by 1.71 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.25: H ARG 44 + HD1 TRP 72 OK 25 87 30 97 3.5-12.3 716/223=65, 647=58...(10) H ARG 44 - HD1 TRP 372 far 9 87 10 - 2.3-38.1 Violated in 18 structures by 2.66 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 - 3.4-29.8 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: H ILE 100 - QE TYR 52 far 12 81 15 - 5.1-9.1 H ILE 100 - QE TYR 352 far 2 81 3 - 5.4-49.0 H ARG 103 - QE TYR 352 far 0 90 0 - 7.7-46.3 H ARG 103 - QE TYR 52 far 0 90 0 - 8.1-10.7 QE PHE 47 - QE TYR 52 far 0 63 0 - 9.6-11.5 Violated in 20 structures by 2.39 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 8 assignments used, quality = 0.00: H GLY 94 - QE TYR 352 far 0 60 0 - 6.9-45.5 H GLY 94 - QE TYR 52 far 0 60 0 - 7.4-9.7 H ALA 63 - QE TYR 52 far 0 87 0 - 7.6-9.6 H HIS 51 - QE TYR 352 far 0 81 0 - 7.8-43.3 H ALA 117 - QE TYR 52 far 0 93 0 - 8.2-19.5 H HIS 51 - QE TYR 52 far 0 81 0 - 8.5-8.9 H ALA 117 - QE TYR 352 far 0 93 0 - 8.6-41.6 H GLU 90 - QE TYR 52 far 0 100 0 - 9.9-14.2 Violated in 20 structures by 2.59 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 352 far 3 63 5 - 5.5-48.4 HE21 GLN 101 - QE TYR 52 far 2 63 3 - 6.0-10.5 H LEU 122 - QE TYR 352 far 0 100 0 - 6.8-46.9 H LEU 122 - QE TYR 52 far 0 100 0 - 7.3-17.6 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 8.0-11.4 Violated in 20 structures by 1.91 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 3.1-4.8 150/2.2=61, 4.0/229=53...(9) H GLU 54 + QE TYR 52 OK 85 87 100 98 3.4-4.8 2.9/2183=65, 4.6/2190=42...(11) H GLU 54 - QE TYR 352 far 0 87 0 - 6.9-48.9 H GLU 53 - QE TYR 352 far 0 99 0 - 6.9-45.1 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.82: QE PHE 50 + QD TYR 52 OK 82 93 95 93 4.1-5.0 266/244=55, 262/2.3=47...(6) QE PHE 50 - QD TYR 352 far 0 93 0 - 6.9-25.5 Violated in 20 structures by 0.90 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 1.5-2.8 2073/41=61, 150=51...(11) H GLU 54 + QD TYR 52 OK 81 87 100 93 3.8-4.8 2.9/2184=38, ~2183=27...(13) H GLU 54 - QD TYR 352 far 2 87 3 - 4.9-48.2 H GLU 53 - QD TYR 352 far 0 99 0 - 5.7-44.4 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 = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 99 4.0-4.2 2.9/41=71, 791/2.3=67...(8) H TYR 52 - QD TYR 352 far 4 89 5 - 4.5-44.1 Violated in 20 structures by 0.44 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.94: H THR 56 + QD TYR 52 OK 94 99 100 94 3.9-5.5 4.0/44=60, 818/248=51...(5) H HIS 51 - QD TYR 52 far 0 100 0 - 6.4-6.9 H ALA 63 - QD TYR 52 far 0 100 0 - 7.1-8.8 H HIS 51 - QD TYR 352 far 0 100 0 - 8.0-42.6 H GLU 90 - QD TYR 52 far 0 73 0 - 8.3-12.4 H THR 56 - QD TYR 352 far 0 99 0 - 8.5-45.1 Violated in 5 structures by 0.10 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.71: HA GLU 53 + HE1 HIS 51 OK 71 78 95 95 2.3-7.6 3.4/258=65, 3.0/259=65 HA GLU 53 - HE1 HIS 351 far 4 78 5 - 5.3-68.1 HA ALA 55 - HE1 HIS 351 far 0 73 0 - 5.9-67.8 HA THR 56 - HE1 HIS 351 far 0 100 0 - 6.0-63.5 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.1-12.8 HA THR 56 - HE1 HIS 51 far 0 100 0 - 8.6-11.8 HA ALA 117 - HE1 HIS 351 far 0 93 0 - 9.4-61.6 Violated in 2 structures by 0.23 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 - HD2 HIS 51 far 0 100 0 - 9.7-11.4 Violated in 20 structures by 6.51 A. Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 53 - HD2 HIS 351 far 5 100 5 - 4.5-65.3 HA GLU 53 - HD2 HIS 51 far 0 100 0 - 5.8-7.2 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 6.1-13.6 HA2 GLY 57 - HD2 HIS 351 far 0 60 0 - 8.4-61.6 HA THR 56 - HD2 HIS 351 far 0 90 0 - 8.9-60.6 HA THR 56 - HD2 HIS 51 far 0 90 0 - 9.1-12.0 Violated in 20 structures by 2.17 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.88: HA PHE 50 + HD2 HIS 51 OK 88 96 100 92 3.2-4.5 796/320=56, 2041/4.0=46...(4) HA TYR 52 - HD2 HIS 51 far 3 63 5 - 4.8-7.3 HA ALA 102 - HD2 HIS 51 far 2 100 3 - 5.2-21.0 HA TYR 52 - HD2 HIS 351 far 0 63 0 - 8.5-61.3 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.3-14.7 Violated in 9 structures by 0.07 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QE PHE 50 far 2 100 3 - 4.3-6.6 QE PHE 92 - QE PHE 50 far 2 89 3 - 4.0-13.6 QE PHE 92 - QE PHE 350 far 0 89 0 - 6.0-23.4 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 9.5-41.3 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 3 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 2.0-3.4 2.1/266=75, 2258=69...(7) HB THR 56 - QE PHE 50 poor 19 65 85 34 3.7-5.7 141/266=19, 2120/797=12 HB2 SER 111 - QE PHE 50 far 0 99 0 - 9.3-23.7 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 3 out of 7 assignments used, quality = 0.98: HA PHE 50 + QE PHE 50 OK 83 87 100 96 4.4-4.9 81/2.2=61, 3.0/263=46...(6) HA TYR 52 + QE PHE 50 OK 75 78 100 95 2.0-3.4 2.5/262=54, 3.7/60=45...(9) HA GLN 64 + QE PHE 50 OK 64 100 73 88 4.4-6.9 3.0/264=52, ~275=27...(7) HA ALA 63 - QE PHE 50 far 0 78 0 - 6.7-8.7 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 8.3-23.5 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 9.3-31.1 HA TYR 52 - QE PHE 350 far 0 78 0 - 9.3-39.5 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 99 1.6-3.0 796/81=65, 4.7=51...(12) H ALA 63 - QD PHE 50 far 0 90 0 - 6.7-7.9 H THR 56 - QD PHE 50 far 0 100 0 - 7.5-8.9 H THR 56 - QD PHE 350 far 0 100 0 - 8.1-40.6 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.78: H HIS 51 + QE PHE 50 OK 78 81 100 97 3.3-4.2 4.4/263=48, 4.4/261=46...(9) H ALA 63 - QE PHE 50 far 15 87 18 - 5.3-6.6 H GLY 94 - QE PHE 50 far 2 60 3 - 5.9-10.5 H GLU 90 - QE PHE 50 far 0 100 0 - 6.8-12.8 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 6 assignments used, quality = 0.00: H GLN 59 - QE PHE 50 far 0 90 0 - 6.5-8.5 H LEU 68 - QE PHE 50 far 0 99 0 - 6.7-9.0 H LEU 89 - QE PHE 50 far 0 100 0 - 7.0-15.5 H ALA 116 - QE PHE 50 far 0 100 0 - 9.2-22.3 H GLN 101 - QE PHE 50 far 0 98 0 - 9.4-13.4 H ALA 116 - QE PHE 350 far 0 100 0 - 9.9-35.1 Violated in 20 structures by 2.34 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.68: H LEU 62 + QE PHE 50 OK 68 71 100 96 4.2-5.5 3.7/266=76, 3.6/3663=65...(7) Violated in 18 structures by 0.45 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: H ALA 55 - QD PHE 350 far 0 99 0 - 6.1-42.7 H ARG 48 - QD PHE 50 far 0 76 0 - 6.4-7.9 H ALA 55 - QD PHE 50 far 0 99 0 - 8.7-10.1 Violated in 20 structures by 2.50 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.79: H GLN 64 + QD PHE 50 OK 79 87 95 96 4.5-6.8 909/275=61, 4.0/276=35...(11) HE1 HIS 51 - QD PHE 50 far 2 97 3 - 6.0-7.7 H LEU 62 - QD PHE 50 far 0 65 0 - 6.1-7.0 H LEU 93 - QD PHE 50 far 0 95 0 - 6.1-11.0 H LEU 93 - QD PHE 350 far 0 95 0 - 8.2-38.7 HE1 HIS 51 - QD PHE 350 far 0 97 0 - 9.4-43.2 Violated in 20 structures by 0.97 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 6 assignments used, quality = 0.96: HA PHE 50 + QD PHE 50 OK 96 100 100 96 2.1-3.3 3.7=60, 796/75=38...(12) HA GLN 64 - QD PHE 50 far 4 83 5 - 4.6-7.5 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 9.1-21.7 HA ALA 102 - QD PHE 50 far 0 99 0 - 9.4-18.1 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 9.6-30.5 HA PRO 98 - QD PHE 50 far 0 81 0 - 9.8-15.3 Violated in 16 structures by 0.04 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 1 assignment used, quality = 0.00: HA SER 79 - QD PHE 350 far 0 90 0 - 10.0-32.3 Violated in 20 structures by 64.01 A. Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 1 out of 9 assignments used, quality = 0.25: HA GLN 91 + QD PHE 50 OK 25 96 58 46 3.6-10.8 3219/284=35...(3) HA ARG 46 - QD PHE 50 far 0 76 0 - 5.5-10.4 HA GLN 91 - QD PHE 350 far 0 96 0 - 7.5-38.3 HA LEU 89 - QD PHE 50 far 0 78 0 - 7.8-12.8 HA PRO 112 - QD PHE 50 far 0 78 0 - 8.7-19.6 HA GLN 59 - QD PHE 50 far 0 100 0 - 9.0-10.5 HA LEU 89 - QD PHE 350 far 0 78 0 - 9.0-39.6 HA PRO 112 - QD PHE 350 far 0 78 0 - 9.1-33.5 HA GLN 105 - QD PHE 50 far 0 90 0 - 9.6-16.8 Violated in 16 structures by 1.51 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 10 assignments used, quality = 0.89: HA PHE 92 + QE PHE 50 OK 89 96 95 98 2.1-13.5 3240/2.2=71, 3230/271=62...(5) HA GLN 91 - QE PHE 50 poor 15 97 23 67 4.5-12.0 83/2.2=45, 3219/271=40 HA PHE 92 - QE PHE 350 far 0 96 0 - 6.0-39.0 HA GLN 59 - QE PHE 50 far 0 71 0 - 7.2-8.6 HA PRO 112 - QE PHE 50 far 0 100 0 - 7.6-21.2 HA ARG 46 - QE PHE 50 far 0 100 0 - 7.6-12.5 HA PRO 112 - QE PHE 350 far 0 100 0 - 8.6-34.1 HA GLN 91 - QE PHE 350 far 0 97 0 - 9.1-38.9 HB3 SER 111 - QE PHE 50 far 0 95 0 - 9.4-24.4 HA GLN 105 - QE PHE 50 far 0 99 0 - 9.5-16.7 Violated in 13 structures by 0.64 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.95: H GLN 91 + HZ PHE 47 OK 95 100 95 100 2.1-7.6 1150=87, 3.0/87=65...(15) H GLN 91 - HZ PHE 347 far 5 100 5 - 3.5-52.1 H ALA 115 - HZ PHE 47 far 0 73 0 - 8.9-20.3 Violated in 6 structures by 0.26 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.84: H CYS 69 + HZ PHE 47 OK 84 96 93 95 2.9-6.2 91/2.2=63, 200/3.8=59...(5) Violated in 18 structures by 0.74 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 13 assignments used, quality = 0.53: HA GLN 91 + HZ PHE 47 OK 53 100 55 97 4.4-7.3 3.0/85=63, 3.8/295=56...(8) HA PHE 92 - HZ PHE 47 poor 18 73 25 - 4.4-11.1 HA GLN 91 - HZ PHE 347 far 5 100 5 - 4.6-53.3 HA PRO 112 - HZ PHE 47 far 2 97 3 - 5.9-18.0 HA PHE 92 - HZ PHE 347 far 2 73 3 - 5.8-53.1 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 6.5-21.4 HA PRO 112 - HZ PHE 347 far 0 97 0 - 7.0-47.3 HA GLN 71 - HZ PHE 47 far 0 97 0 - 8.2-12.2 HA GLN 105 - HZ PHE 47 far 0 100 0 - 8.9-17.4 HA GLN 82 - HZ PHE 347 far 0 90 0 - 9.1-49.4 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.1-10.7 HB3 SER 111 - HZ PHE 347 far 0 71 0 - 9.2-42.8 HA GLN 59 - HZ PHE 47 far 0 95 0 - 9.7-13.7 Violated in 19 structures by 1.32 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.90: HA VAL 88 + HZ PHE 47 OK 90 96 95 99 1.7-11.0 3153=56, 95/2.2=51...(13) HA VAL 88 - HZ PHE 347 far 5 96 5 - 1.8-50.3 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 6.7-11.7 HA LEU 93 - HZ PHE 47 far 0 73 0 - 7.8-10.8 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 8.2-56.7 HA LEU 93 - HZ PHE 347 far 0 73 0 - 9.1-55.8 Violated in 3 structures by 0.43 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 lone 4 89 30 16 2.3-10.6 205/8274=10, 203/296=4 HH2 TRP 72 - HZ PHE 347 far 2 89 3 - 4.0-46.5 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 4.5-10.2 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 4.7-45.6 H GLU 67 - HZ PHE 47 far 0 99 0 - 5.5-8.7 QE PHE 47 - HZ PHE 347 far 0 96 0 - 9.4-31.8 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 2 assignments used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 1.8-4.8 200/2.2=71, 8235/316=55...(16) H GLN 105 - QE PHE 47 far 0 90 0 - 8.9-15.3 Violated in 3 structures by 0.11 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: HB2 SER 111 - QE PHE 47 far 9 93 10 - 5.1-17.4 HA ARG 108 - QE PHE 47 far 5 99 5 - 4.9-14.8 HA ALA 61 - QE PHE 47 far 0 99 0 - 6.4-9.3 HB2 SER 111 - QE PHE 347 far 0 93 0 - 8.1-26.5 HA GLN 107 - QE PHE 47 far 0 100 0 - 9.1-18.3 HA ARG 108 - QE PHE 347 far 0 99 0 - 9.1-28.0 Violated in 20 structures by 2.19 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 13 assignments used, quality = 0.85: HA LEU 65 + QE PHE 47 OK 63 63 100 100 1.8-4.1 102/2.2=74, 3.0/315=66...(14) HA GLN 91 + QE PHE 47 OK 61 73 85 97 3.8-7.2 2.5/314=40, 3.6/425=38...(11) HA GLN 91 - QE PHE 347 far 4 73 5 - 4.5-36.0 HA LEU 89 - QE PHE 47 far 0 97 0 - 5.8-9.8 HA LEU 89 - QE PHE 347 far 0 97 0 - 5.9-36.9 HA GLN 105 - QE PHE 47 far 0 63 0 - 7.4-15.4 HA GLN 82 - QE PHE 347 far 0 99 0 - 8.4-32.6 HA GLN 82 - QE PHE 47 far 0 99 0 - 8.7-12.8 HA GLN 105 - QE PHE 347 far 0 63 0 - 9.2-33.1 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.3-12.1 QD PRO 38 - QE PHE 47 far 0 87 0 - 9.4-16.6 HA ALA 116 - QE PHE 47 far 0 81 0 - 9.9-17.3 QA GLY 106 - QE PHE 347 far 0 99 0 - 9.9-19.6 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.91: HA VAL 88 + QE PHE 47 OK 91 96 95 100 1.5-10.3 88/2.2=82, 3154=76...(18) HA VAL 88 - QE PHE 347 far 5 96 5 - 2.3-33.4 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 6.1-9.7 HA LEU 93 - QE PHE 47 far 0 73 0 - 7.7-10.0 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 8.5-39.1 HA LEU 93 - QE PHE 347 far 0 73 0 - 9.3-38.2 Violated in 2 structures by 0.32 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.98: H CYS 69 + QD PHE 47 OK 97 97 100 100 1.9-4.9 200=76, 91/2.2=65...(14) H LEU 65 + QD PHE 47 OK 49 60 85 96 4.2-6.5 3.0/102=61, 4.0/302=46...(9) H GLY 39 - QD PHE 47 far 0 81 0 - 8.2-15.7 Violated in 2 structures by 0.02 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.73: H ARG 70 + QD PHE 47 OK 73 100 78 94 4.5-6.6 194/200=55, 4.6/2547=44...(7) H LEU 73 - QD PHE 347 far 0 60 0 - 6.3-24.1 H LEU 73 - QD PHE 47 far 0 60 0 - 6.6-10.6 H GLU 41 - QD PHE 47 far 0 100 0 - 8.7-12.9 Violated in 18 structures by 0.84 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 2 out of 6 assignments used, quality = 0.92: H ARG 70 + QE PHE 47 OK 79 90 90 97 4.0-6.2 194/91=55, 97/2.2=55...(10) H GLN 91 + QE PHE 47 OK 59 63 95 100 2.2-7.1 1150/2.2=51, 403/402=47...(15) H GLN 91 - QE PHE 347 far 3 63 5 - 4.2-35.0 H GLU 41 - QE PHE 47 far 0 89 0 - 8.6-14.6 H ALA 115 - QE PHE 47 far 0 100 0 - 8.7-17.9 H ALA 115 - QE PHE 347 far 0 100 0 - 9.6-30.0 Violated in 1 structures by 0.04 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 9 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 17 60 28 - 2.4-9.9 HZ2 TRP 72 - QD PHE 47 far 5 100 5 - 1.8-10.5 HZ2 TRP 72 - QD PHE 347 far 5 100 5 - 2.0-28.4 HH2 TRP 72 - QD PHE 347 far 3 60 5 - 2.5-29.1 H GLU 67 - QD PHE 47 far 0 85 0 - 4.3-6.8 H TRP 72 - QD PHE 47 far 0 76 0 - 6.2-8.6 H TRP 72 - QD PHE 347 far 0 76 0 - 8.8-24.2 QE PHE 47 - QD PHE 347 far 0 100 0 - 9.7-16.0 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 4 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 - 5.4-16.5 HE21 GLN 105 - QE PHE 347 far 0 98 0 - 8.7-36.7 QD PHE 47 - QE PHE 347 far 0 100 0 - 9.7-16.0 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 6 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.1-3.6 3.7=86, 3.0/131=42...(11) HA GLU 41 - QD PHE 47 far 0 63 0 - 6.6-11.2 HA SER 79 - QD PHE 347 far 0 99 0 - 8.9-28.1 HA PRO 109 - QD PHE 47 far 0 73 0 - 9.2-17.5 HA3 GLY 57 - QD PHE 47 far 0 92 0 - 9.7-15.2 HB2 SER 79 - QD PHE 47 far 0 99 0 - 9.9-16.9 Violated in 7 structures by 0.02 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.76: HA LEU 65 + QD PHE 47 OK 76 76 100 100 1.5-4.1 3.0/302=57, 2386=55...(14) HA GLN 91 - QD PHE 47 poor 15 60 25 - 4.6-9.3 HA GLN 91 - QD PHE 347 far 0 60 0 - 6.5-34.8 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.9-11.0 QD PRO 38 - QD PHE 47 far 0 95 0 - 8.0-15.1 HA LEU 89 - QD PHE 347 far 0 100 0 - 8.1-35.9 HA GLN 82 - QD PHE 47 far 0 96 0 - 8.6-13.9 HA GLN 82 - QD PHE 347 far 0 96 0 - 10.0-31.8 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 13 assignments used, quality = 0.70: HA ARG 66 + QD PHE 47 OK 55 81 73 94 3.4-6.4 3844/8237=45...(15) HA LEU 45 + QD PHE 47 OK 34 90 58 65 4.1-7.1 673/131=37, 1958/137=36 HA LEU 62 - QD PHE 47 far 2 100 3 - 5.7-8.2 HD3 PRO 112 - QD PHE 47 far 2 65 3 - 5.7-15.2 HA LEU 84 - QD PHE 47 far 0 90 0 - 6.3-11.0 HD3 PRO 112 - QD PHE 347 far 0 65 0 - 6.7-27.4 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 7.0-11.4 HA LYS 80 - QD PHE 347 far 0 97 0 - 7.2-29.5 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 7.2-10.1 HA LEU 84 - QD PHE 347 far 0 90 0 - 7.4-29.4 HA GLU 113 - QD PHE 47 far 0 85 0 - 8.3-20.0 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.6-11.4 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 9.8-39.3 Violated in 13 structures by 0.43 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: H GLN 91 - HD1 TRP 72 far 0 100 0 - 9.6-14.2 H GLN 91 - HD1 TRP 372 far 0 100 0 - 9.6-44.7 Violated in 20 structures by 7.49 A. Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 7.8-11.8 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 9.6-42.5 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 8 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.1-4.2 444/2.7=76, 4.9=65...(22) H LEU 62 + QD PHE 92 OK 93 98 95 100 3.5-15.6 187/2.2=60, 888/147=58...(16) H LEU 62 - QD PHE 392 far 5 98 5 - 5.0-37.1 H GLN 64 - QD PHE 92 far 0 100 0 - 5.9-17.7 H GLN 64 - QD PHE 392 far 0 100 0 - 7.8-34.7 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 8.4-12.2 H LEU 93 - QD PHE 392 far 0 100 0 - 9.0-40.1 HE1 HIS 51 - QD PHE 392 far 0 60 0 - 9.4-44.9 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 17 assignments used, quality = 0.98: HA LEU 62 + QD PHE 92 OK 94 100 95 98 3.3-14.7 147/147=51, 1852=45...(18) HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.8-4.5 3332/148=39, 3.0/440=34...(21) HD3 PRO 112 - QD PHE 92 poor 15 65 23 - 4.4-16.9 HA LEU 62 - QD PHE 392 far 5 100 5 - 4.5-36.2 HD3 PRO 112 - QD PHE 392 far 3 65 5 - 4.9-32.7 HA VAL 104 - QD PHE 92 far 2 87 3 - 5.3-9.0 HA ARG 66 - QD PHE 92 far 2 81 3 - 5.2-16.5 HA GLU 113 - QD PHE 92 far 0 85 0 - 5.5-19.5 HA3 GLY 94 - QD PHE 392 far 0 98 0 - 6.0-44.3 HA LEU 84 - QD PHE 92 far 0 90 0 - 6.0-12.7 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 6.2-7.5 HA GLU 113 - QD PHE 392 far 0 85 0 - 6.3-34.7 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 6.4-7.8 HA2 GLY 94 - QD PHE 392 far 0 78 0 - 6.9-43.2 HA LEU 93 - QD PHE 392 far 0 65 0 - 7.2-42.1 HA ARG 66 - QD PHE 392 far 0 81 0 - 8.1-32.7 HA VAL 104 - QD PHE 392 far 0 87 0 - 8.7-38.0 Violated in 1 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 19 assignments used, quality = 0.98: HA PHE 92 + QD PHE 92 OK 94 96 100 99 1.8-3.4 3.7=76, 3230/8289=44...(15) HA PRO 112 + QD PHE 92 OK 70 100 75 93 2.6-15.5 111/2.2=30, 3744/8289=30...(16) HA PRO 112 - QD PHE 392 far 5 100 5 - 3.4-35.1 HA GLN 105 - QD PHE 92 far 2 99 3 - 4.5-11.2 HB3 SER 111 - QD PHE 92 far 2 95 3 - 4.8-19.3 HA GLN 91 - QD PHE 92 far 0 97 0 - 4.9-6.7 HA GLN 59 - QD PHE 92 far 0 71 0 - 5.3-16.6 HA GLN 59 - QD PHE 392 far 0 71 0 - 5.9-36.5 HA ILE 100 - QD PHE 92 far 0 57 0 - 6.5-10.5 QA GLY 106 - QD PHE 92 far 0 60 0 - 7.0-12.3 HA GLN 91 - QD PHE 392 far 0 97 0 - 7.6-39.7 HB3 SER 111 - QD PHE 392 far 0 95 0 - 7.8-31.1 HA PHE 92 - QD PHE 392 far 0 96 0 - 8.7-39.9 HA GLN 82 - QD PHE 392 far 0 63 0 - 8.9-36.8 QA GLY 106 - QD PHE 392 far 0 60 0 - 9.0-23.7 HB3 SER 79 - QD PHE 92 far 0 90 0 - 9.8-20.2 QA GLY 121 - QD PHE 92 far 0 100 0 - 9.8-15.6 HA GLN 82 - QD PHE 92 far 0 63 0 - 9.8-15.8 HD2 PRO 75 - QD PHE 92 far 0 85 0 - 9.9-19.5 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 2.5-10.4 115/2.2=64, 140/2.2=56...(17) QE TYR 52 - QE PHE 392 far 5 93 5 - 3.2-27.8 Violated in 3 structures by 0.37 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.82: HA PRO 58 + QE PHE 92 OK 82 87 95 100 1.5-13.5 116/2.2=68, 2.3/156=63...(18) HA PRO 58 - QE PHE 392 far 4 87 5 - 1.7-40.8 Violated in 1 structures by 0.46 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 2 out of 17 assignments used, quality = 0.84: HA PRO 112 + QE PHE 92 OK 63 97 73 91 3.1-15.4 3742/1688=29, 108/2.2=25...(14) HA PHE 92 + QE PHE 92 OK 57 73 85 92 4.2-5.5 3.0/154=47, 108/2.2=34...(10) HA GLN 59 - QE PHE 92 poor 19 95 20 - 4.5-17.3 HA PRO 112 - QE PHE 392 far 5 97 5 - 3.5-35.9 HA GLN 59 - QE PHE 392 far 2 95 3 - 4.7-37.8 HA GLN 105 - QE PHE 92 far 0 100 0 - 5.1-11.5 HB3 SER 111 - QE PHE 92 far 0 71 0 - 5.7-19.4 HA GLN 91 - QE PHE 92 far 0 100 0 - 6.7-8.6 QA GLY 106 - QE PHE 92 far 0 89 0 - 7.1-12.4 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.0-15.8 HB3 SER 111 - QE PHE 392 far 0 71 0 - 8.6-31.9 QA GLY 121 - QE PHE 392 far 0 99 0 - 8.6-28.1 QA GLY 106 - QE PHE 392 far 0 89 0 - 9.1-24.2 HA GLN 91 - QE PHE 392 far 0 100 0 - 9.4-39.9 HA GLN 82 - QE PHE 392 far 0 90 0 - 9.8-37.1 HA PHE 92 - QE PHE 392 far 0 73 0 - 9.8-40.2 QA GLY 127 - QE PHE 92 far 0 100 0 - 10.0-21.5 Violated in 16 structures by 0.59 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 3 out of 17 assignments used, quality = 0.94: HA LEU 62 + QE PHE 92 OK 80 100 83 97 4.1-15.7 147/166=51, 3.0/187=50...(13) HA LEU 93 + QE PHE 92 OK 61 65 98 95 3.4-5.6 4.0/3290=44, 3332/165=42...(11) HA VAL 104 + QE PHE 92 OK 22 87 35 74 4.3-9.7 2.6/3580=48, 3590/165=32...(4) HA GLU 113 - QE PHE 92 far 13 85 15 - 5.1-19.1 HA LEU 62 - QE PHE 392 far 2 100 3 - 5.5-36.7 HD3 PRO 112 - QE PHE 92 far 2 65 3 - 5.4-17.1 HA GLU 113 - QE PHE 392 far 0 85 0 - 6.1-35.4 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 6.2-33.5 HA ARG 66 - QE PHE 92 far 0 81 0 - 6.7-18.1 HA VAL 104 - QE PHE 392 far 0 87 0 - 7.3-38.5 HA3 GLY 94 - QE PHE 392 far 0 98 0 - 7.4-44.6 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 7.4-9.3 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 7.5-9.2 HA LEU 84 - QE PHE 92 far 0 90 0 - 7.7-14.8 HA2 GLY 94 - QE PHE 392 far 0 78 0 - 8.0-43.5 HA LEU 93 - QE PHE 392 far 0 65 0 - 8.6-42.5 HA ARG 66 - QE PHE 392 far 0 81 0 - 9.8-33.1 Violated in 10 structures by 0.09 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 8 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 107 - QE PHE 92 far 5 100 5 - 3.3-13.4 HE22 GLN 59 - QE PHE 392 far 0 93 0 - 4.1-39.6 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 4.6-16.0 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 9.1-20.5 HE22 GLN 107 - QE PHE 392 far 0 100 0 - 9.6-35.6 H PHE 50 - QE PHE 92 far 0 100 0 - 9.8-13.6 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 = 0.89: QE TYR 52 + HZ PHE 92 OK 89 93 95 100 2.9-12.2 109/2.2=77, 233/171=60...(14) QE TYR 52 - HZ PHE 392 far 5 93 5 - 3.8-43.6 Violated in 6 structures by 0.53 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 2.0-15.7 2.3/170=86, 2.3/168=86...(12) HA PRO 58 - HZ PHE 392 far 5 99 5 - 2.9-58.2 Violated in 1 structures by 0.56 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 9 assignments used, quality = 0.87: HA ALA 116 + HZ PHE 92 OK 87 97 90 99 1.9-18.2 2.1/176=58, 8252/170=35...(20) HA ALA 116 - HZ PHE 392 far 10 97 10 - 3.0-56.5 HA GLN 59 - HZ PHE 92 far 8 81 10 - 4.8-19.9 HA LEU 89 - HZ PHE 92 far 5 100 5 - 3.6-10.2 HA ALA 115 - HZ PHE 92 far 2 100 3 - 4.4-18.0 HA GLN 59 - HZ PHE 392 far 0 81 0 - 5.3-55.7 HA ALA 115 - HZ PHE 392 far 0 100 0 - 6.1-53.9 QA GLY 106 - HZ PHE 92 far 0 89 0 - 9.1-14.8 QA GLY 106 - HZ PHE 392 far 0 89 0 - 9.4-39.6 Violated in 7 structures by 1.51 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.99: HE3 TRP 72 + HZ2 TRP 72 OK 94 100 100 94 5.0-5.0 5.0=40, 325/2.5=38...(12) HZ3 TRP 72 + HZ2 TRP 72 OK 85 89 100 96 4.3-4.3 4.3=64, 215/192=37...(14) HZ3 TRP 72 - HZ2 TRP 372 far 9 89 10 - 3.0-42.2 HE3 TRP 72 - HZ2 TRP 372 far 5 100 5 - 2.6-39.8 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 3 assignments used, quality = 0.69: HA LEU 87 + HH2 TRP 72 OK 69 96 75 96 1.6-9.4 847/204=65, 121/2.5=53...(7) HA LEU 87 - HH2 TRP 372 far 14 96 15 - 2.7-46.2 HA CYS 49 - HH2 TRP 72 far 0 78 0 - 8.5-17.1 Violated in 5 structures by 0.76 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.83: HA LEU 87 + HZ2 TRP 72 OK 83 100 85 98 2.3-8.5 120/2.5=75, 847/192=70...(8) HA LEU 87 - HZ2 TRP 372 lone 0 100 23 1 4.7-45.3 Violated in 10 structures by 0.56 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.96: HB2 TRP 72 + HE3 TRP 72 OK 96 97 100 99 2.4-4.2 4.2=72, 1.8/124=72...(10) HB2 TRP 72 - HE3 TRP 372 far 5 97 5 - 5.0-40.5 Violated in 9 structures by 0.11 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.70: HA CYS 69 + HE3 TRP 72 OK 70 98 75 96 1.5-7.2 213/2.5=58, 3.6/136=43...(9) HA CYS 69 - HE3 TRP 372 far 2 98 3 - 5.4-39.6 HD3 ARG 108 - HE3 TRP 72 far 0 83 0 - 5.4-20.8 HD3 ARG 108 - HE3 TRP 372 far 0 83 0 - 9.1-45.3 Violated in 6 structures by 0.71 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 2.4-4.2 4.2=77, 1.8/122=77...(12) HD3 ARG 78 - HE3 TRP 72 far 5 100 5 - 4.1-19.5 HB3 TRP 72 - HE3 TRP 372 far 5 99 5 - 3.6-40.7 HB2 ASP 37 - HE3 TRP 72 far 0 81 0 - 7.2-18.2 Violated in 7 structures by 0.08 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 11 assignments used, quality = 0.78: QB ALA 43 + HE3 TRP 72 OK 78 98 83 96 2.0-6.6 2633/124=58, 223/5.1=52...(7) ?HB3 LEU 73 - HE3 TRP 72 poor 19 46 43 - 2.7-7.4 QB ALA 43 - HE3 TRP 372 far 5 98 5 - 4.3-14.4 HG2 LYS 80 - HE3 TRP 72 far 2 100 3 - 5.6-17.4 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 6.2-13.2 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 6.3-13.8 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 7.8-12.9 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 8.2-13.6 QG ARG 48 - HE3 TRP 372 far 0 100 0 - 8.7-30.7 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 9.8-40.7 Violated in 8 structures by 0.62 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HE1 TRP 72 - HD1 TRP 372 far 0 100 0 - 7.7-36.5 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 2 assignments used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HE1 TRP 72 - HZ2 TRP 372 far 0 100 0 - 6.0-41.2 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 2.4-4.2 4.6=92, 429/2.7=68...(19) H PHE 92 - QD PHE 392 far 0 78 0 - 9.4-38.5 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 7 assignments used, quality = 0.62: H ALA 61 + QE PHE 92 OK 47 57 85 97 3.7-16.3 3.1/158=59, 4.6/187=43...(10) H ALA 117 + QE PHE 92 OK 27 100 28 99 5.0-16.3 1294/162=70...(8) H GLU 90 - QE PHE 92 far 5 96 5 - 4.9-9.6 H GLY 94 - QE PHE 92 far 5 90 5 - 5.6-7.8 H ALA 61 - QE PHE 392 far 1 57 3 - 5.4-39.0 H ALA 117 - QE PHE 392 far 0 100 0 - 6.3-38.1 H GLY 94 - QE PHE 392 far 0 90 0 - 8.8-42.2 Violated in 14 structures by 0.43 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 3.8-13.4 4.1/163=65, 582=54...(11) H VAL 119 - QE PHE 392 far 7 68 10 - 4.7-40.7 H GLU 85 - QE PHE 92 far 0 100 0 - 7.7-14.7 Violated in 17 structures by 1.33 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 94 99 95 100 3.2-16.3 187=83, 888/166=61...(18) H LEU 93 + QE PHE 92 OK 72 78 93 99 4.3-5.9 4.6/154=51, 3357/165=44...(13) H LEU 62 - QE PHE 392 far 5 99 5 - 4.9-37.6 H GLN 64 - QE PHE 92 far 0 89 0 - 6.8-18.5 H ALA 102 - QE PHE 92 far 0 57 0 - 6.9-9.5 H GLN 64 - QE PHE 392 far 0 89 0 - 8.4-35.0 H ALA 102 - QE PHE 392 far 0 57 0 - 9.9-44.5 Violated in 3 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 = 1.00: H GLN 59 + QE PHE 92 OK 94 99 95 100 4.3-16.6 3.6/110=62, 840/162=48...(15) H ALA 116 + QE PHE 92 OK 88 97 90 100 3.4-15.9 964=82, 3.0/162=79...(21) H GLN 101 + QE PHE 92 OK 40 100 45 90 5.1-8.2 1140/165=59...(8) H LEU 89 - QE PHE 92 far 12 96 13 - 5.3-8.6 H ALA 116 - QE PHE 392 far 10 97 10 - 4.8-36.9 H GLN 59 - QE PHE 392 far 5 99 5 - 4.9-39.7 H GLN 101 - QE PHE 392 far 0 100 0 - 8.3-44.2 H LEU 68 - QE PHE 92 far 0 89 0 - 9.7-19.0 Violated in 1 structures by 0.02 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.22: HE ARG 48 + HH2 TRP 72 OK 22 100 38 58 4.8-12.5 1345=41, 2.5/1982=17...(4) HE ARG 48 - HH2 TRP 372 far 2 100 3 - 4.7-49.6 Violated in 20 structures by 3.02 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 HE1 TRP 72 - HH2 TRP 372 far 7 100 8 - 3.9-41.6 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 4 assignments used, quality = 0.52: H ARG 70 + HE3 TRP 72 OK 52 100 63 83 3.5-9.3 3.6/123=67, 991/208=39...(4) H GLU 41 - HE3 TRP 72 far 5 100 5 - 3.4-12.2 H GLU 41 - HE3 TRP 372 far 0 100 0 - 6.1-36.7 H ARG 70 - HE3 TRP 372 far 0 100 0 - 8.6-41.7 Violated in 19 structures by 1.55 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 - HE3 TRP 72 far 0 100 0 - 6.7-10.2 H ARG 78 - HE3 TRP 72 far 0 89 0 - 6.9-15.9 H LEU 84 - HE3 TRP 372 far 0 100 0 - 7.0-40.8 H CYS 49 - HE3 TRP 72 far 0 90 0 - 7.2-15.4 Violated in 20 structures by 3.35 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.66: HA LEU 86 + HZ2 TRP 72 OK 66 76 88 100 4.3-9.7 3.0/191=81, 4.0/194=64...(11) HA LEU 86 - HZ2 TRP 372 far 4 76 5 - 4.0-48.1 HA3 GLY 39 - HZ2 TRP 72 far 0 100 0 - 8.5-16.3 Violated in 17 structures by 0.95 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 90 - HZ2 TRP 372 far 4 71 5 - 4.3-52.5 HA ALA 43 - HZ2 TRP 72 far 2 92 3 - 6.4-13.4 HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 6.7-11.9 HA ALA 43 - HZ2 TRP 372 far 0 92 0 - 6.8-40.2 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 7.2-15.5 HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 7.4-10.9 HA ALA 42 - HZ2 TRP 372 far 0 100 0 - 7.4-43.1 HA LEU 68 - HZ2 TRP 72 far 0 100 0 - 7.9-13.8 HA GLU 85 - HZ2 TRP 372 far 0 97 0 - 8.3-48.9 HA LEU 68 - HZ2 TRP 372 far 0 100 0 - 8.7-39.1 HA2 GLY 39 - HZ2 TRP 72 far 0 100 0 - 9.1-15.9 Violated in 19 structures by 1.32 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + QD PHE 92 OK 87 92 95 100 4.2-10.4 109/2.2=86, 115/3.8=61...(15) QE TYR 52 - QD PHE 392 far 5 92 5 - 5.0-27.2 Violated in 13 structures by 0.58 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 2.3-2.7 2.7=100 HD2 ARG 66 - QD PHE 92 far 17 99 18 - 3.1-17.4 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 8.2-32.8 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 = 0.75: HB VAL 88 + QD PHE 92 OK 75 100 90 84 2.1-7.5 2.1/2760=44, 1165/4.6=37...(7) QB GLN 107 - QD PHE 92 far 3 65 5 - 5.1-12.2 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 6.9-10.9 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 6.9-17.6 QG GLU 99 - QD PHE 92 far 0 96 0 - 7.4-13.1 QG GLU 99 - QD PHE 392 far 0 96 0 - 8.0-30.7 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 8.6-38.5 HG2 GLU 41 - QD PHE 392 far 0 97 0 - 9.1-30.2 QG GLU 125 - QD PHE 392 far 0 78 0 - 9.3-29.1 Violated in 7 structures by 0.45 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 16 assignments used, quality = 0.97: QB ALA 61 + QD PHE 92 OK 82 89 95 98 1.9-11.3 158/2.2=51, 1598/8289=39...(16) HB3 PRO 112 + QD PHE 92 OK 71 100 75 95 2.0-15.6 8266/8215=39, 2.3/108=28...(16) HB2 LEU 93 + QD PHE 92 OK 40 83 55 88 1.8-5.7 3.2/149=25, 3258/148=23...(12) HB3 PRO 112 - QD PHE 392 far 5 100 5 - 3.1-35.6 QB ALA 61 - QD PHE 392 far 4 89 5 - 3.5-16.1 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 5.6-10.5 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.9-13.6 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 6.5-16.5 HG LEU 118 - QD PHE 392 far 0 73 0 - 7.4-38.2 HB2 LEU 93 - QD PHE 392 far 0 83 0 - 7.6-41.4 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 7.8-33.3 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.9-21.3 HB3 ARG 103 - QD PHE 392 far 0 99 0 - 8.0-41.0 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 8.7-32.4 HG LEU 122 - QD PHE 92 far 0 73 0 - 8.9-15.6 HB3 GLU 81 - QD PHE 92 far 0 60 0 - 9.0-18.8 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 7 assignments used, quality = 0.92: HG LEU 62 + QD PHE 92 OK 76 83 93 99 2.2-14.5 2.1/147=54, 180/2.2=31...(25) QB ALA 115 + QD PHE 92 OK 69 99 73 96 2.8-11.9 1687=66, 1688/2.2=53...(18) QB ALA 115 - QD PHE 392 far 5 99 5 - 4.0-13.5 HG LEU 62 - QD PHE 392 far 4 83 5 - 3.7-37.8 QB ALA 55 - QD PHE 92 far 0 83 0 - 8.8-15.2 QB ALA 55 - QD PHE 392 far 0 83 0 - 9.4-20.0 Violated in 10 structures by 0.14 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + QD PHE 92 OK 95 100 95 100 1.8-10.9 166/2.2=64, 2308=56...(35) QD2 LEU 62 - QD PHE 392 far 5 100 5 - 1.5-14.0 QD1 LEU 73 - QD PHE 92 far 0 99 0 - 5.6-12.5 QD1 LEU 73 - QD PHE 392 far 0 99 0 - 9.0-09.6 HB3 ARG 44 - QD PHE 392 far 0 99 0 - 9.7-35.1 Violated in 2 structures by 0.40 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 96 + QD PHE 92 OK 95 100 95 100 1.9-10.0 165/2.2=70, 2.1/153=55...(34) QD1 LEU 96 - QD PHE 392 far 5 100 5 - 4.8-17.8 Violated in 3 structures by 0.38 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 7 assignments used, quality = 0.91: QD1 LEU 65 + QD PHE 92 OK 78 83 95 99 2.2-10.5 8289=69, 2.1/2402=37...(21) QD2 LEU 93 + QD PHE 92 OK 61 73 98 85 1.6-4.2 3318/148=31, 164/2.2=25...(14) QD1 LEU 65 - QD PHE 392 far 4 83 5 - 2.6-13.5 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 6.5-16.8 HG LEU 73 - QD PHE 92 far 0 87 0 - 7.9-14.9 HG LEU 73 - QD PHE 392 far 0 87 0 - 9.6-32.7 Violated in 1 structures by 0.05 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 97 100 98 100 1.4-4.6 8282/8289=51, 2.1/142=50...(21) QG2 ILE 100 + QD PHE 92 OK 64 99 70 92 3.4-7.1 1609/148=54, 3465/153=39...(19) HB3 LEU 96 + QD PHE 92 OK 56 95 60 98 2.4-8.7 3.2/148=51, 3.2/153=42...(18) QD1 LEU 93 + QD PHE 92 OK 53 63 90 93 1.8-5.6 2.1/149=36, ~3290=34...(17) QD1 LEU 118 - QD PHE 92 poor 16 71 23 - 4.8-10.7 QD2 LEU 118 - QD PHE 92 far 5 99 5 - 4.9-10.0 HB3 LEU 96 - QD PHE 392 far 2 95 3 - 5.1-43.2 QD1 ILE 100 - QD PHE 92 far 2 65 3 - 5.1-9.7 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 6.5-14.9 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 6.8-10.7 QD2 LEU 86 - QD PHE 392 far 0 89 0 - 6.9-12.2 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 7.2-14.0 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 8.3-18.0 QD1 LEU 93 - QD PHE 392 far 0 63 0 - 8.3-17.2 QG1 VAL 77 - QD PHE 92 far 0 100 0 - 8.3-18.9 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 9.0-20.5 Violated in 1 structures by 0.01 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.58: QG1 VAL 119 + QD PHE 92 OK 58 65 90 99 3.4-10.4 3973/2.2=54, 3319/148=45...(14) QG1 VAL 119 - QD PHE 392 far 7 65 10 - 4.0-16.9 QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.2-13.5 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 8.1-10.4 Violated in 15 structures by 0.85 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 19 assignments used, quality = 0.97: HB3 PRO 58 + QD PHE 92 OK 88 98 90 100 4.1-12.7 170/3.8=59, 2175/2.2=52...(24) HB2 PRO 112 + QD PHE 92 OK 76 93 83 99 2.6-16.8 3752/147=52...(18) HB2 PRO 112 - QD PHE 392 far 9 93 10 - 4.0-35.3 HB2 GLN 101 - QD PHE 92 far 5 65 8 - 5.2-8.7 HB3 PRO 58 - QD PHE 392 far 5 98 5 - 5.1-41.2 QB GLN 105 - QD PHE 92 far 2 97 3 - 5.3-11.1 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.9-14.0 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 6.6-10.0 QB GLN 59 - QD PHE 92 far 0 68 0 - 6.6-16.5 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 7.0-42.6 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 7.1-45.1 QB GLN 59 - QD PHE 392 far 0 68 0 - 7.2-22.9 QB GLU 114 - QD PHE 92 far 0 57 0 - 7.4-17.0 QB GLU 114 - QD PHE 392 far 0 57 0 - 8.0-18.6 QB GLN 105 - QD PHE 392 far 0 97 0 - 8.2-24.0 HG2 PRO 109 - QD PHE 392 far 0 78 0 - 9.2-35.1 QB PRO 75 - QD PHE 392 far 0 100 0 - 9.2-18.8 QB PRO 75 - QD PHE 92 far 0 100 0 - 9.6-20.4 HG3 PRO 98 - QD PHE 392 far 0 87 0 - 9.8-50.2 Violated in 7 structures by 0.16 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + QD PHE 92 OK 89 99 90 100 3.0-8.7 2.1/148=87, 167/2.2=81...(24) QD2 LEU 96 - QD PHE 392 far 7 99 8 - 3.6-20.0 Violated in 11 structures by 0.39 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.75: HB2 PHE 92 + QE PHE 92 OK 75 83 100 91 4.4-4.5 4.5=60, 3.0/111=30...(9) HD2 ARG 66 - QE PHE 92 far 7 99 8 - 4.2-19.1 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 9.8-34.9 Violated in 20 structures by 0.61 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.46: HD3 PRO 97 + QE PHE 92 OK 46 65 78 91 3.7-8.6 ~3431=43, 3327/167=42...(9) HD3 PRO 97 - QE PHE 392 far 3 65 5 - 3.8-44.7 HD2 ARG 44 - QE PHE 392 far 0 68 0 - 8.4-36.3 QD ARG 124 - QE PHE 92 far 0 96 0 - 9.6-18.5 Violated in 14 structures by 0.93 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 2 out of 12 assignments used, quality = 0.96: HB2 PRO 58 + QE PHE 92 OK 95 100 95 100 2.0-13.4 168/2.2=83, 2.3/110=64...(26) HG2 GLN 101 + QE PHE 92 OK 22 92 28 86 4.8-8.6 3503/165=44...(6) HB2 PRO 58 - QE PHE 392 far 5 100 5 - 2.9-40.2 HG2 GLU 60 - QE PHE 92 far 2 89 3 - 5.5-19.3 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 6.5-43.1 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.5-11.3 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 6.7-14.0 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.8-19.5 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 7.2-33.6 HG2 GLU 85 - QE PHE 392 far 0 100 0 - 8.1-39.9 QG GLN 105 - QE PHE 392 far 0 97 0 - 8.6-25.2 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 8.9-39.2 Violated in 1 structures by 0.15 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 18 assignments used, quality = 0.96: HB VAL 119 + QE PHE 92 OK 83 98 85 100 3.2-14.2 2.1/163=82, 2.1/3977=61...(15) HG2 PRO 58 + QE PHE 92 OK 78 87 90 100 3.4-14.4 2.3/156=53, 2.3/2175=47...(19) HB2 LEU 89 - QE PHE 92 far 12 95 13 - 3.8-10.4 HB VAL 119 - QE PHE 392 far 10 98 10 - 3.8-42.8 HG2 PRO 58 - QE PHE 392 far 4 87 5 - 4.9-42.0 HG2 PRO 97 - QE PHE 92 far 2 100 3 - 5.3-9.5 HG2 PRO 97 - QE PHE 392 far 2 100 3 - 5.4-46.4 QB GLN 107 - QE PHE 92 far 0 83 0 - 5.6-13.7 QG GLU 54 - QE PHE 392 far 0 92 0 - 6.8-31.5 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 6.8-13.8 QG GLU 54 - QE PHE 92 far 0 92 0 - 7.2-12.3 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.4-18.0 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 7.5-20.3 HG3 GLU 85 - QE PHE 392 far 0 83 0 - 7.7-40.5 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 8.5-33.4 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 8.5-40.0 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 9.6-35.8 QG GLU 125 - QE PHE 392 far 0 71 0 - 10.0-30.8 Violated in 11 structures by 0.14 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 2 out of 17 assignments used, quality = 0.86: QB ALA 61 + QE PHE 92 OK 80 89 93 97 2.0-11.8 171/2.2=44, 1666=39...(16) HB3 PRO 112 + QE PHE 92 OK 31 100 35 90 2.5-15.5 2.3/111=31, 8266/8216=28...(14) HG LEU 118 - QE PHE 92 poor 15 73 20 - 4.2-13.1 HB2 LEU 93 - QE PHE 92 far 12 83 15 - 2.5-7.5 HB3 PRO 112 - QE PHE 392 far 5 100 5 - 4.3-36.2 QB ALA 61 - QE PHE 392 far 4 89 5 - 3.3-16.6 HB3 ARG 103 - QE PHE 92 far 2 99 3 - 3.8-10.4 HG LEU 118 - QE PHE 392 far 0 73 0 - 5.4-38.9 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.9-16.6 HB3 ARG 103 - QE PHE 392 far 0 99 0 - 6.1-41.4 HB3 PRO 109 - QE PHE 392 far 0 73 0 - 6.9-34.8 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.3-15.2 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.6-21.0 HG LEU 122 - QE PHE 392 far 0 73 0 - 8.0-45.8 HB3 GLU 113 - QE PHE 392 far 0 99 0 - 8.4-34.3 HB2 LEU 93 - QE PHE 392 far 0 83 0 - 9.1-41.8 HB3 GLU 81 - QE PHE 92 far 0 60 0 - 9.8-20.7 Violated in 8 structures by 0.32 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 2 out of 16 assignments used, quality = 0.96: HB3 PRO 58 + QE PHE 92 OK 87 92 95 100 1.8-13.0 170/2.2=78, 2.3/110=58...(26) HB2 PRO 112 + QE PHE 92 OK 70 99 73 97 2.5-16.5 3752/166=48, 2.3/111=42...(15) HG3 PRO 97 - QE PHE 92 far 15 97 15 - 5.3-8.6 HB2 PRO 112 - QE PHE 392 far 10 99 10 - 4.6-36.1 HG2 PRO 109 - QE PHE 92 far 9 90 10 - 5.1-14.2 HB3 PRO 58 - QE PHE 392 far 5 92 5 - 2.9-41.6 QB GLN 59 - QE PHE 92 far 0 83 0 - 5.7-16.9 QB GLN 105 - QE PHE 92 far 0 100 0 - 5.8-10.9 QB GLN 59 - QE PHE 392 far 0 83 0 - 6.1-24.6 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 6.4-45.8 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.8-17.1 QB GLU 114 - QE PHE 392 far 0 73 0 - 7.5-20.4 HG2 PRO 109 - QE PHE 392 far 0 90 0 - 7.9-35.8 HG3 PRO 98 - QE PHE 392 far 0 96 0 - 8.8-50.7 QB GLN 105 - QE PHE 392 far 0 100 0 - 9.1-24.6 QB PRO 75 - QE PHE 92 far 0 100 0 - 9.9-22.1 Violated in 1 structures by 0.10 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.46: QB ALA 95 + QE PHE 92 OK 46 98 50 95 4.5-8.8 3311/167=46, 1716/5.6=35...(12) QB ALA 95 - QE PHE 392 far 5 98 5 - 4.7-19.1 QG ARG 48 - QE PHE 92 far 0 100 0 - 7.6-13.5 Violated in 20 structures by 1.49 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.81: QB ALA 116 + QE PHE 92 OK 81 90 90 100 3.2-14.1 176/2.2=70, 1657=54...(21) QB ALA 116 - QE PHE 392 far 9 90 10 - 2.5-14.9 QG2 THR 56 - QE PHE 92 far 4 83 5 - 5.1-14.6 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.2-10.1 QG2 THR 56 - QE PHE 392 far 0 83 0 - 7.6-16.1 HB2 LEU 73 - QE PHE 92 far 0 99 0 - 9.9-18.3 Violated in 18 structures by 1.29 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 1.9-10.1 3973=95, 174/2.2=67...(20) QG2 VAL 88 - QE PHE 92 far 11 90 13 - 4.7-8.5 QG1 VAL 119 - QE PHE 392 far 10 100 10 - 2.2-17.3 Violated in 2 structures by 0.62 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 2 out of 7 assignments used, quality = 0.79: QD1 LEU 65 + QE PHE 92 OK 59 92 65 98 3.6-11.4 8289/2.2=60, 2361/166=32...(17) QD2 LEU 93 + QE PHE 92 OK 48 60 95 84 1.9-4.8 3318/165=32, 149/2.2=30...(12) QD1 LEU 65 - QE PHE 392 far 2 92 3 - 4.1-13.8 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 6.3-11.0 QD1 LEU 84 - QE PHE 92 far 0 60 0 - 6.6-13.1 QD2 LEU 93 - QE PHE 392 far 0 60 0 - 7.4-17.2 HG LEU 73 - QE PHE 92 far 0 76 0 - 9.3-16.8 Violated in 11 structures by 0.26 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QE PHE 92 OK 95 100 95 100 1.8-10.5 148/2.2=66, 3354=64...(28) QD1 LEU 96 - QE PHE 392 far 5 100 5 - 3.8-18.2 Violated in 2 structures by 0.36 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + QE PHE 92 OK 95 100 95 100 1.8-11.8 147/2.2=72, 2309=53...(32) QD2 LEU 62 - QE PHE 392 far 5 100 5 - 2.2-14.4 QD1 LEU 73 - QE PHE 92 far 0 99 0 - 6.8-14.2 Violated in 2 structures by 0.44 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + QE PHE 92 OK 90 100 90 100 2.0-8.8 3349=89, 2.1/165=78...(23) QD2 LEU 96 - QE PHE 392 far 5 100 5 - 2.9-20.4 Violated in 9 structures by 0.47 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 1.6-15.2 1.8/170=73, 2.3/116=49...(19) HB2 PRO 58 - HZ PHE 392 far 5 100 5 - 2.1-57.6 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 5.8-10.5 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 7.0-22.1 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 7.5-22.6 HG2 GLU 85 - HZ PHE 92 far 0 100 0 - 7.9-16.9 QG GLN 105 - HZ PHE 92 far 0 97 0 - 8.1-13.2 HG2 GLU 114 - HZ PHE 392 far 0 100 0 - 8.3-51.1 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 8.5-60.8 QG GLN 105 - HZ PHE 392 far 0 97 0 - 10.0-40.8 HG2 GLU 85 - HZ PHE 392 far 0 100 0 - 10.0-57.2 Violated in 2 structures by 0.58 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 15 assignments used, quality = 0.98: HB VAL 119 + HZ PHE 92 OK 88 98 90 100 1.9-16.7 2.1/174=74, 2.1/181=68...(15) HG2 PRO 58 + HZ PHE 92 OK 82 87 95 100 3.7-16.8 2.3/170=69, 2.3/168=68...(15) HB VAL 119 - HZ PHE 392 far 10 98 10 - 2.7-60.5 HB2 LEU 89 - HZ PHE 92 far 5 95 5 - 4.0-12.8 HG2 PRO 58 - HZ PHE 392 far 4 87 5 - 4.1-59.7 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 5.3-11.4 QG GLU 54 - HZ PHE 392 far 0 92 0 - 6.4-47.8 HG2 PRO 97 - HZ PHE 392 far 0 100 0 - 6.7-64.6 QB GLN 107 - HZ PHE 92 far 0 83 0 - 7.7-16.2 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 8.1-23.5 HG3 GLU 85 - HZ PHE 92 far 0 83 0 - 8.5-16.7 QG GLU 54 - HZ PHE 92 far 0 92 0 - 8.6-13.7 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 9.5-20.7 HG3 GLU 85 - HZ PHE 392 far 0 83 0 - 9.6-57.9 HG3 GLU 114 - HZ PHE 392 far 0 98 0 - 9.8-50.8 Violated in 9 structures by 0.08 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 13 assignments used, quality = 0.87: HB3 PRO 58 + HZ PHE 92 OK 87 92 95 100 1.9-15.4 1.8/168=72, 2.3/116=48...(21) HB2 PRO 112 - HZ PHE 92 far 7 99 8 - 3.7-19.2 HB3 PRO 58 - HZ PHE 392 far 5 92 5 - 2.0-59.2 HG3 PRO 97 - HZ PHE 92 far 2 97 3 - 5.1-10.2 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 5.6-53.2 QB GLN 59 - HZ PHE 92 far 0 83 0 - 5.8-19.5 QB GLN 59 - HZ PHE 392 far 0 83 0 - 6.5-40.9 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 6.9-17.0 QB GLN 105 - HZ PHE 92 far 0 100 0 - 7.3-12.9 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.6-19.8 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 8.0-63.9 QB GLU 114 - HZ PHE 392 far 0 73 0 - 8.5-36.1 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 9.3-52.7 Violated in 1 structures by 0.65 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 15 assignments used, quality = 0.59: QB ALA 61 + HZ PHE 92 OK 59 89 68 98 3.9-13.6 158/2.2=63, 233/115=55...(12) HG LEU 118 - HZ PHE 92 poor 15 73 20 - 4.9-15.4 HB2 LEU 93 - HZ PHE 92 far 8 83 10 - 3.1-9.5 HB3 PRO 112 - HZ PHE 92 far 7 100 8 - 4.6-18.2 QB ALA 61 - HZ PHE 392 far 4 89 5 - 5.1-31.1 HB3 PRO 112 - HZ PHE 392 far 2 100 3 - 5.4-53.1 HB3 ARG 103 - HZ PHE 92 far 2 99 3 - 5.3-12.5 HG LEU 118 - HZ PHE 392 far 0 73 0 - 5.8-56.1 HB3 ARG 103 - HZ PHE 392 far 0 99 0 - 6.8-59.0 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 7.2-19.5 HG LEU 122 - HZ PHE 92 far 0 73 0 - 7.3-17.4 HG LEU 122 - HZ PHE 392 far 0 73 0 - 7.6-64.0 HB3 PRO 109 - HZ PHE 392 far 0 73 0 - 8.5-52.4 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.5-24.2 HB3 GLU 113 - HZ PHE 392 far 0 99 0 - 9.3-51.9 Violated in 19 structures by 1.37 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 1.7-12.1 163/2.2=64, 2.1/181=61...(17) QG1 VAL 119 - HZ PHE 392 far 10 100 10 - 1.8-31.9 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 6.4-10.5 Violated in 3 structures by 0.81 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 116 + HZ PHE 92 OK 81 90 90 100 2.7-16.7 2.1/117=77, 162/2.2=67...(16) QB ALA 116 - HZ PHE 392 far 9 90 10 - 3.7-29.7 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.8-16.7 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.9-12.3 QG2 THR 56 - HZ PHE 392 far 0 83 0 - 9.4-30.8 Violated in 11 structures by 1.41 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 115 + HZ PHE 92 OK 84 100 85 99 2.8-14.0 1688/2.2=82, 1687/3.8=53...(9) HG LEU 62 + HZ PHE 92 OK 84 92 93 98 2.9-17.9 ~166=49, ~8307=48...(14) QB ALA 115 - HZ PHE 392 far 5 100 5 - 3.8-28.2 HG LEU 62 - HZ PHE 392 far 5 92 5 - 4.4-55.5 QB ALA 55 - HZ PHE 392 far 0 71 0 - 8.9-35.1 Violated in 5 structures by 0.16 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 115 + QE PHE 92 OK 88 100 90 98 1.9-11.8 1688=66, 1687/2.2=47...(16) HG LEU 62 + QE PHE 92 OK 84 92 95 96 2.2-15.5 2.1/166=48, 145/2.2=32...(17) QB ALA 115 - QE PHE 392 far 5 100 5 - 2.7-14.0 HG LEU 62 - QE PHE 392 far 5 92 5 - 3.7-38.4 QB ALA 55 - QE PHE 392 far 0 71 0 - 8.3-20.3 QB ALA 55 - QE PHE 92 far 0 71 0 - 8.5-14.9 Violated in 3 structures by 0.08 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.88: QG2 VAL 119 + HZ PHE 92 OK 88 97 90 100 1.5-14.4 2.1/174=75, 3977/2.2=50...(18) QG2 VAL 119 - HZ PHE 392 far 10 97 10 - 1.7-32.4 HG LEU 65 - HZ PHE 92 far 0 90 0 - 6.5-17.3 QD2 LEU 87 - HZ PHE 92 far 0 99 0 - 8.6-14.4 HG LEU 65 - HZ PHE 392 far 0 90 0 - 8.8-54.4 Violated in 3 structures by 1.02 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HZ PHE 92 OK 95 100 95 100 2.5-12.2 165/2.2=85, 2.1/183=79...(15) QD1 LEU 96 - HZ PHE 392 far 5 100 5 - 4.2-32.8 Violated in 1 structures by 0.41 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.82: QD2 LEU 96 + HZ PHE 92 OK 82 93 88 100 1.9-10.4 2.1/182=67, 167/2.2=66...(11) QD2 LEU 96 - HZ PHE 392 far 5 93 5 - 3.9-35.3 Violated in 11 structures by 0.81 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 8 assignments used, quality = 0.65: HD2 ARG 44 + HH2 TRP 72 OK 65 81 83 97 2.5-8.9 185/2.5=72, 1.8/200=50...(8) HD2 ARG 44 - HH2 TRP 372 far 10 81 13 - 4.0-46.8 QD ARG 74 - HH2 TRP 72 far 2 98 3 - 5.5-12.8 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 7.8-13.4 HD3 PRO 75 - HH2 TRP 372 far 0 68 0 - 8.9-41.2 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 8.9-13.1 HD2 ARG 70 - HH2 TRP 372 far 0 73 0 - 9.5-40.9 QD ARG 74 - HH2 TRP 372 far 0 98 0 - 9.6-25.4 Violated in 9 structures by 0.94 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.68: HD2 ARG 44 + HZ2 TRP 72 OK 68 83 83 99 1.9-10.0 184/2.5=64, 1.8/186=62...(12) HD2 ARG 44 - HZ2 TRP 372 far 10 83 13 - 2.0-46.4 QD ARG 74 - HZ2 TRP 72 far 2 99 3 - 5.3-12.2 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 6.4-12.5 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 9.8-12.2 Violated in 5 structures by 0.94 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 2 out of 9 assignments used, quality = 0.89: HD3 ARG 44 + HZ2 TRP 72 OK 84 100 85 98 1.9-10.8 1.8/185=65, 3.0/199=49...(13) HB2 CYS 69 + HZ2 TRP 72 OK 30 99 35 86 4.0-10.0 1.8/188=72, 200/2.5=21...(10) HG2 MET 83 - HZ2 TRP 72 poor 19 93 20 - 4.1-9.3 HD3 ARG 44 - HZ2 TRP 372 far 12 100 13 - 2.2-44.9 HB2 CYS 69 - HZ2 TRP 372 far 2 99 3 - 4.9-42.5 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 8.1-40.1 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 8.8-16.0 HB3 PHE 50 - HZ2 TRP 372 far 0 100 0 - 8.9-47.3 HB3 ASP 37 - HZ2 TRP 72 far 0 57 0 - 9.3-21.1 Violated in 4 structures by 0.56 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 90 - HZ2 TRP 72 far 17 97 18 - 3.7-9.0 HB3 CYS 69 - HZ2 TRP 72 poor 16 68 43 56 3.8-9.1 1.8/186=20, ~200=15...(8) QB GLU 90 - HZ2 TRP 372 far 7 97 8 - 2.5-34.0 HB3 CYS 69 - HZ2 TRP 372 far 0 68 0 - 6.2-41.9 Violated in 18 structures by 1.17 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 89 - HZ2 TRP 372 far 4 71 5 - 4.7-49.9 HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 6.2-15.7 HB2 LEU 89 - HZ2 TRP 72 far 0 71 0 - 6.7-11.5 HG3 GLU 114 - HZ2 TRP 72 far 0 81 0 - 6.7-20.4 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 7.1-14.2 HG2 PRO 40 - HZ2 TRP 372 far 0 73 0 - 8.1-37.5 HG3 GLU 76 - HZ2 TRP 72 far 0 99 0 - 8.5-17.5 QB GLN 107 - HZ2 TRP 72 far 0 99 0 - 8.8-19.6 HG2 GLU 41 - HZ2 TRP 372 far 0 71 0 - 9.5-40.1 Violated in 20 structures by 2.33 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 4 out of 19 assignments used, quality = 0.98: HB2 LEU 86 + HZ2 TRP 72 OK 82 87 95 100 1.9-9.3 1.8/191=76, 3.2/194=54...(22) HG LEU 86 + HZ2 TRP 72 OK 68 76 90 100 1.9-7.9 2.1/194=66, 2.1/193=64...(20) HG LEU 87 + HZ2 TRP 72 OK 47 68 70 99 2.6-9.3 2.1/192=72, ~204=46...(13) QE MET 83 + HZ2 TRP 72 OK 45 98 58 80 3.0-7.7 2937/198=47, 1635/195=19...(11) HG LEU 87 - HZ2 TRP 372 far 9 68 13 - 3.1-43.8 QB ARG 48 - HZ2 TRP 372 far 8 100 8 - 3.9-31.5 HB2 LEU 86 - HZ2 TRP 372 far 7 87 8 - 2.4-46.0 QB ARG 48 - HZ2 TRP 72 far 5 100 5 - 4.1-11.9 HG LEU 86 - HZ2 TRP 372 far 4 76 5 - 3.3-45.1 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 5.7-13.7 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 5.8-12.5 HB2 ARG 108 - HZ2 TRP 72 far 0 85 0 - 6.2-18.9 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 6.5-9.7 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 6.8-17.5 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 6.8-17.4 HB3 GLU 41 - HZ2 TRP 372 far 0 95 0 - 6.9-43.1 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 7.0-29.8 HB2 LEU 45 - HZ2 TRP 372 far 0 65 0 - 7.2-45.4 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 7.8-17.2 Violated in 2 structures by 0.09 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 8 assignments used, quality = 0.89: HB3 LEU 86 + HZ2 TRP 72 OK 89 100 90 99 2.0-8.7 3.2/194=53, 3.2/193=52...(16) ?HB3 LEU 73 - HZ2 TRP 72 far 6 84 8 - 3.6-7.7 HB3 LEU 86 - HZ2 TRP 372 far 5 100 5 - 3.0-45.8 HB3 LEU 89 - HZ2 TRP 372 far 0 100 0 - 6.3-49.9 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 6.4-11.6 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 8.5-14.6 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 9.5-45.1 Violated in 11 structures by 0.58 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.87: QD2 LEU 87 + HZ2 TRP 72 OK 87 100 88 100 1.7-7.9 204/2.5=78, 3134/198=50...(20) QD2 LEU 87 - HZ2 TRP 372 far 17 100 18 - 1.6-19.1 ?HB3 LEU 73 - HZ2 TRP 72 far 7 100 8 - 3.6-7.7 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 7.7-13.8 HG LEU 65 - HZ2 TRP 372 far 0 65 0 - 8.4-47.4 Violated in 7 structures by 0.55 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 12 assignments used, quality = 0.97: QD2 LEU 86 + HZ2 TRP 72 OK 97 99 98 100 1.7-5.6 2.1/194=74, 3.2/191=63...(18) ?HB3 LEU 73 - HZ2 TRP 72 far 7 100 8 - 3.6-7.7 QD2 LEU 86 - HZ2 TRP 372 far 5 99 5 - 1.9-20.1 QG1 VAL 77 - HZ2 TRP 72 far 5 99 5 - 4.9-15.4 QG2 VAL 77 - HZ2 TRP 72 far 5 97 5 - 4.5-14.7 QQG VAL 104 - HZ2 TRP 72 far 0 73 0 - 7.0-13.1 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 7.1-11.6 QQG VAL 104 - HZ2 TRP 372 far 0 73 0 - 7.1-09.9 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 7.9-22.3 QG1 VAL 77 - HZ2 TRP 372 far 0 99 0 - 8.6-17.9 QD2 LEU 118 - HZ2 TRP 72 far 0 85 0 - 9.3-18.3 Violated in 2 structures by 0.09 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.69: QD1 LEU 86 + HZ2 TRP 72 OK 69 71 98 100 1.7-5.5 2.1/193=70, 3.2/191=61...(20) QD1 LEU 86 - HZ2 TRP 372 far 7 71 10 - 1.9-19.5 ?HB3 LEU 73 - HZ2 TRP 72 far 7 92 8 - 3.6-7.7 Violated in 3 structures by 0.15 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 73 + HZ2 TRP 72 OK 93 96 98 100 3.0-5.8 2.1/198=90, ~207=56...(25) HB3 ARG 44 + HZ2 TRP 72 OK 77 100 78 100 2.0-11.7 3.0/199=72, 4.0/185=61...(16) HB3 ARG 44 - HZ2 TRP 372 far 15 100 15 - 2.8-45.9 ?HB3 LEU 73 - HZ2 TRP 72 far 6 41 15 - 3.6-7.7 QD1 LEU 73 - HZ2 TRP 372 far 5 96 5 - 5.6-17.3 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.1-13.3 Violated in 3 structures by 0.13 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + HZ2 TRP 72 OK 96 99 98 100 2.4-5.3 207/2.5=64, 3134/192=56...(25) QD2 LEU 73 - HZ2 TRP 372 far 0 99 0 - 6.3-18.4 Violated in 3 structures by 0.13 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.85: HG3 ARG 44 + HZ2 TRP 72 OK 85 97 88 99 1.9-13.0 3.0/185=64, 3.0/186=52...(18) HG3 ARG 44 - HZ2 TRP 372 far 12 97 13 - 2.0-43.9 Violated in 10 structures by 0.90 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.95: HD3 ARG 44 + HH2 TRP 72 OK 89 100 90 99 2.2-9.0 1.8/184=74, 186/2.5=56...(11) HB2 CYS 69 + HH2 TRP 72 OK 54 99 63 88 2.9-10.1 ~188=51, ~213=34...(10) HG2 MET 83 - HH2 TRP 72 far 14 93 15 - 2.9-10.2 HD3 ARG 44 - HH2 TRP 372 far 12 100 13 - 4.1-45.3 HB2 CYS 69 - HH2 TRP 372 far 2 99 3 - 3.1-42.8 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 6.0-41.1 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 7.7-16.0 HB3 PHE 50 - HH2 TRP 372 far 0 100 0 - 9.3-48.1 Violated in 4 structures by 0.39 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 poor 14 100 28 51 3.1-9.7 3204/120=32, 3205=23, 3205/2.5=6 QB GLU 90 - HH2 TRP 372 far 10 100 10 - 3.6-34.3 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 6.6-12.3 HG3 GLN 71 - HH2 TRP 372 far 0 65 0 - 7.4-39.3 Violated in 17 structures by 1.61 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 - 5.7-12.0 HG3 GLU 85 - HH2 TRP 72 far 0 98 0 - 6.6-11.9 HB2 LEU 89 - HH2 TRP 372 far 0 100 0 - 6.9-50.9 HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 7.3-17.0 HG3 GLU 114 - HH2 TRP 72 far 0 100 0 - 7.6-20.5 HG3 GLU 85 - HH2 TRP 372 far 0 98 0 - 7.8-51.1 HG3 GLU 76 - HH2 TRP 72 far 0 90 0 - 7.9-18.9 HG2 PRO 40 - HH2 TRP 372 far 0 100 0 - 8.3-38.5 HG3 GLU 67 - HH2 TRP 72 far 0 93 0 - 9.3-16.1 Violated in 20 structures by 2.59 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 4 out of 19 assignments used, quality = 0.93: HG LEU 87 + HH2 TRP 72 OK 55 68 80 100 1.8-8.6 2.1/204=91, 2.1/205=77...(15) HB2 LEU 86 + HH2 TRP 72 OK 51 87 60 99 2.5-8.3 ~191=49, ~194=32...(19) HG LEU 86 + HH2 TRP 72 OK 49 76 65 99 2.2-7.9 ~194=43, ~193=42...(18) QE MET 83 + HH2 TRP 72 OK 37 98 48 79 3.4-8.2 2937/207=51, 1635/206=23...(7) QB ARG 48 - HH2 TRP 72 poor 19 100 35 55 3.8-10.9 4.3/134=41, 2.8/1982=14...(4) HG LEU 87 - HH2 TRP 372 far 9 68 13 - 1.7-44.2 HB2 LEU 86 - HH2 TRP 372 far 7 87 8 - 4.0-46.4 HG LEU 86 - HH2 TRP 372 far 6 76 8 - 3.1-45.4 HB3 GLU 41 - HH2 TRP 72 far 2 95 3 - 5.0-12.2 HB3 GLU 41 - HH2 TRP 372 far 2 95 3 - 5.3-43.9 HB3 ARG 74 - HH2 TRP 72 far 2 92 3 - 5.0-13.5 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 5.7-30.6 QB ARG 48 - HH2 TRP 372 far 0 100 0 - 5.7-32.2 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 5.7-10.6 QE MET 83 - HH2 TRP 372 far 0 98 0 - 6.4-18.2 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 7.0-15.3 HB2 ARG 108 - HH2 TRP 72 far 0 85 0 - 7.5-20.1 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 7.8-18.4 HB2 LEU 45 - HH2 TRP 372 far 0 65 0 - 8.5-45.7 Violated in 4 structures by 0.13 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.89: QD2 LEU 87 + HH2 TRP 72 OK 89 100 90 99 1.9-7.0 3090=61, 2.1/205=48...(16) QD2 LEU 87 - HH2 TRP 372 far 17 100 18 - 2.1-19.8 ?HB3 LEU 73 - HH2 TRP 72 far 5 100 5 - 2.8-8.6 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 6.8-14.8 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 7.8-48.2 Violated in 11 structures by 0.62 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 12 assignments used, quality = 0.95: QD1 LEU 87 + HH2 TRP 72 OK 95 100 95 100 1.9-7.4 2.1/204=86, 3.9/120=47...(20) QD1 LEU 84 - HH2 TRP 72 far 8 100 8 - 5.0-9.8 ?HB3 LEU 73 - HH2 TRP 72 far 5 95 5 - 2.8-8.6 QD1 LEU 84 - HH2 TRP 372 far 3 100 3 - 4.2-19.3 QD2 LEU 45 - HH2 TRP 72 far 2 97 3 - 5.1-13.6 QD1 LEU 87 - HH2 TRP 372 lone 0 100 20 0 1.9-21.4 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.2-13.1 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.3-12.1 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 8.5-22.7 QD2 LEU 89 - HH2 TRP 372 far 0 100 0 - 8.6-28.3 QD2 LEU 45 - HH2 TRP 372 far 0 97 0 - 9.0-22.1 Violated in 11 structures by 0.56 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + HH2 TRP 72 OK 88 96 93 100 3.1-6.3 2.1/207=82, 3115/205=63...(20) HB3 ARG 44 + HH2 TRP 72 OK 69 100 73 95 1.7-9.7 4.0/184=53, ~199=38...(12) QD1 LEU 73 - HH2 TRP 372 far 10 96 10 - 4.7-18.1 HB3 ARG 44 - HH2 TRP 372 far 5 100 5 - 4.3-46.2 ?HB3 LEU 73 - HH2 TRP 72 far 2 41 5 - 2.8-8.6 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 7.9-13.9 Violated in 4 structures by 0.22 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + HH2 TRP 72 OK 94 99 95 100 2.7-5.6 198/2.5=69, 3134/204=68...(22) QD2 LEU 73 - HH2 TRP 372 far 12 99 13 - 4.5-18.9 Violated in 12 structures by 0.35 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.22: ?HB3 LEU 73 + HE3 TRP 72 OK 22 100 23 98 2.7-7.4 2555/123=64, 1894/211=59...(6) QD2 LEU 68 - HE3 TRP 72 far 9 90 10 - 5.2-11.3 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 7.2-15.7 QD2 LEU 68 - HE3 TRP 372 far 0 90 0 - 9.1-17.9 QD1 LEU 93 - HE3 TRP 72 far 0 87 0 - 9.8-14.8 Violated in 19 structures by 1.79 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 2 out of 9 assignments used, quality = 0.77: QD1 LEU 87 + HE3 TRP 72 OK 66 76 88 99 1.7-9.4 2.1/8228=59, 216/2.5=49...(12) HG LEU 73 + HE3 TRP 72 OK 33 60 55 99 3.8-7.7 2.1/211=68, 3.0/208=60...(13) ?HB3 LEU 73 - HE3 TRP 72 poor 17 96 23 80 2.7-7.4 2636/122=28, 2556/123=25...(7) QD1 LEU 87 - HE3 TRP 372 far 9 76 13 - 3.7-18.2 QD1 LEU 84 - HE3 TRP 372 far 4 76 5 - 2.7-16.3 QD1 LEU 84 - HE3 TRP 72 far 4 76 5 - 4.9-10.5 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 6.4-39.2 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.2-13.2 Violated in 14 structures by 0.55 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 7 assignments used, quality = 0.98: QD1 LEU 73 + HE3 TRP 72 OK 97 99 98 100 2.2-5.4 2.1/211=71, 3.2/208=61...(15) HB3 ARG 44 + HE3 TRP 72 OK 25 99 35 72 3.6-8.1 1825/125=23, 217/2.5=22...(8) ?HB3 LEU 73 - HE3 TRP 72 poor 11 40 28 - 2.7-7.4 QD1 LEU 73 - HE3 TRP 372 far 2 99 3 - 5.7-16.6 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 6.3-42.0 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.3-14.5 Violated in 10 structures by 0.24 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 3.2-5.4 218/2.5=66, 3.2/208=62...(15) QD2 LEU 73 - HE3 TRP 372 far 2 99 3 - 5.4-15.5 Violated in 13 structures by 0.31 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.37: HB2 TRP 72 + HZ3 TRP 72 OK 37 100 38 98 4.8-6.4 1.8/214=73, 122/2.5=61...(8) HB2 TRP 72 - HZ3 TRP 372 far 5 100 5 - 3.0-38.5 Violated in 20 structures by 1.67 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.62: HA CYS 69 + HZ3 TRP 72 OK 62 90 73 95 1.8-8.1 123/2.5=73, 2637/214=42...(9) HD3 ARG 108 - HZ3 TRP 72 far 5 95 5 - 5.4-18.9 HA CYS 69 - HZ3 TRP 372 far 2 90 3 - 4.0-38.6 HD3 ARG 108 - HZ3 TRP 372 far 0 95 0 - 9.9-43.4 Violated in 6 structures by 0.92 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.62: HB3 TRP 72 + HZ3 TRP 72 OK 62 100 63 99 4.8-6.4 1.8/212=79, 124/2.5=72...(10) HB3 TRP 72 - HZ3 TRP 372 far 10 100 10 - 3.9-38.8 QB PRO 40 - HZ3 TRP 72 far 6 57 10 - 4.2-12.8 HD3 ARG 78 - HZ3 TRP 72 far 5 99 5 - 4.0-20.4 QB PRO 40 - HZ3 TRP 372 far 1 57 3 - 4.8-22.9 HB2 ASP 37 - HZ3 TRP 72 far 0 68 0 - 8.7-19.5 Violated in 20 structures by 1.32 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.92: QD2 LEU 87 + HZ3 TRP 72 OK 92 100 93 100 2.2-7.1 204/2.4=80, 8228/2.5=60...(14) QD2 LEU 87 - HZ3 TRP 372 far 15 100 15 - 2.4-18.7 ?HB3 LEU 73 - HZ3 TRP 72 far 5 100 5 - 2.5-8.5 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 5.9-16.2 HG LEU 65 - HZ3 TRP 372 far 0 76 0 - 9.7-46.7 Violated in 10 structures by 0.56 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 2 out of 11 assignments used, quality = 0.78: QD1 LEU 87 + HZ3 TRP 72 OK 70 76 93 100 1.8-9.0 2.1/215=74, ~204=49...(12) HG LEU 73 + HZ3 TRP 72 OK 28 60 48 99 3.1-8.9 2.1/218=66, 2.1/217=41...(18) QD1 LEU 87 - HZ3 TRP 372 far 13 76 18 - 1.7-20.2 QD1 LEU 84 - HZ3 TRP 372 far 6 76 8 - 3.0-17.7 QD1 LEU 84 - HZ3 TRP 72 far 6 76 8 - 5.1-9.6 ?HB3 LEU 73 - HZ3 TRP 72 far 5 96 5 - 2.5-8.5 HG LEU 73 - HZ3 TRP 372 far 2 60 3 - 4.6-41.6 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.7-13.5 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 8.5-13.7 QD2 LEU 89 - HZ3 TRP 372 far 0 71 0 - 9.5-27.2 Violated in 8 structures by 0.39 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + HZ3 TRP 72 OK 92 100 93 100 2.6-6.2 2.1/218=76, 210/2.5=58...(17) HB3 ARG 44 + HZ3 TRP 72 OK 48 97 75 66 3.4-7.7 206/2.4=29, 195/4.3=20...(7) QD1 LEU 73 - HZ3 TRP 372 far 7 100 8 - 4.7-16.9 ?HB3 LEU 73 - HZ3 TRP 72 far 3 40 8 - 2.5-8.5 HB3 ARG 44 - HZ3 TRP 372 far 0 97 0 - 6.6-44.4 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.1-14.5 Violated in 7 structures by 0.24 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HZ3 TRP 72 OK 92 100 93 100 3.2-6.1 207/2.4=70, 211/2.5=66...(17) QD2 LEU 73 - HZ3 TRP 372 far 8 100 8 - 4.0-17.4 Violated in 11 structures by 0.44 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.6-3.9 3.9=100 HB2 TRP 72 - HD1 TRP 372 far 0 92 0 - 6.9-40.1 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 7 assignments used, quality = 0.97: HB3 TRP 72 + HD1 TRP 72 OK 92 97 100 95 2.6-3.9 3.9=59, 3.0/50=53...(9) QB PRO 40 + HD1 TRP 72 OK 64 89 75 96 1.9-10.7 2.2/221=59, 2.2/51=55...(9) HA ARG 44 - HD1 TRP 72 far 12 83 15 - 4.0-13.2 QB PRO 40 - HD1 TRP 372 far 7 89 8 - 4.1-21.6 HA ARG 44 - HD1 TRP 372 far 4 83 5 - 4.5-39.4 HD3 ARG 78 - HD1 TRP 72 far 2 85 3 - 4.4-20.8 HB3 TRP 72 - HD1 TRP 372 far 0 97 0 - 8.0-40.2 Violated in 3 structures by 0.06 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 1 out of 8 assignments used, quality = 0.35: HG2 PRO 40 + HD1 TRP 72 OK 35 76 55 85 3.5-13.4 1.8/222=54, 3.8/51=40...(5) HG3 GLU 76 - HD1 TRP 72 far 2 99 3 - 3.6-17.4 HG2 PRO 40 - HD1 TRP 372 far 2 76 3 - 4.5-36.3 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.3-16.8 HG2 GLU 41 - HD1 TRP 372 far 0 68 0 - 5.6-35.1 HB2 LEU 89 - HD1 TRP 372 far 0 73 0 - 7.0-45.1 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 8.2-21.7 QB GLN 107 - HD1 TRP 372 far 0 98 0 - 9.4-28.4 Violated in 20 structures by 2.85 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 10 assignments used, quality = 0.54: HG3 PRO 40 + HD1 TRP 72 OK 54 99 55 99 3.9-13.1 1.8/221=91, 2.2/1567=58...(4) QB GLN 105 - HD1 TRP 372 far 5 97 5 - 3.3-28.7 HG3 PRO 40 - HD1 TRP 372 far 0 99 0 - 6.0-34.7 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 6.0-11.0 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 6.7-20.5 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 7.5-13.3 QB GLU 85 - HD1 TRP 72 far 0 87 0 - 8.1-12.6 HG2 PRO 109 - HD1 TRP 372 far 0 100 0 - 8.6-43.5 QB GLU 85 - HD1 TRP 372 far 0 87 0 - 9.4-27.5 HB3 PRO 38 - HD1 TRP 372 far 0 71 0 - 9.7-35.3 Violated in 20 structures by 2.28 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 11 assignments used, quality = 0.40: QB ALA 43 + HD1 TRP 72 OK 40 95 45 94 2.6-9.6 1651=55, 1631/51=36...(10) QB ALA 43 - HD1 TRP 372 far 9 95 10 - 3.0-14.0 ?HB3 LEU 73 - HD1 TRP 72 far 3 45 8 - 3.8-6.4 HG2 LYS 80 - HD1 TRP 72 far 3 100 3 - 4.6-15.4 QG ARG 48 - HD1 TRP 372 far 0 100 0 - 7.3-29.3 HG LEU 45 - HD1 TRP 372 far 0 99 0 - 7.3-39.5 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 8.1-18.1 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 8.7-15.3 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 9.0-16.4 HG2 LYS 80 - HD1 TRP 372 far 0 100 0 - 9.4-38.5 QG ARG 46 - HD1 TRP 372 far 0 71 0 - 9.5-21.2 Violated in 17 structures by 2.06 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 86 - HD1 TRP 72 poor 19 93 20 - 3.7-9.8 ?HB3 LEU 73 - HD1 TRP 72 poor 17 100 38 46 3.8-6.4 8187/227=26, 259/2.6=24 QG2 VAL 77 - HD1 TRP 72 far 13 87 15 - 3.7-15.6 QG1 VAL 77 - HD1 TRP 72 far 12 100 13 - 2.7-15.2 QD2 LEU 86 - HD1 TRP 372 far 5 93 5 - 5.1-16.0 QG1 VAL 88 - HD1 TRP 372 far 0 100 0 - 7.7-18.3 QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 8.0-14.7 QD1 LEU 118 - HD1 TRP 372 far 0 63 0 - 9.3-21.3 Violated in 15 structures by 0.68 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.51: QD1 LEU 86 + HD1 TRP 72 OK 51 97 55 95 3.2-9.2 3068/227=52, 260/2.6=52...(9) QD1 LEU 86 - HD1 TRP 372 far 5 97 5 - 3.6-15.5 Violated in 18 structures by 1.50 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 2 out of 5 assignments used, quality = 0.66: QD1 LEU 73 + HD1 TRP 72 OK 53 73 73 99 1.8-7.2 2.1/227=70, 3.2/224=59...(15) HB3 ARG 44 + HD1 TRP 72 OK 28 97 30 95 3.2-12.9 4.1/54=48, 4.9/648=32...(15) ?HB3 LEU 73 - HD1 TRP 72 poor 17 43 40 - 3.8-6.4 HB3 ARG 44 - HD1 TRP 372 far 10 97 10 - 2.3-41.3 QD1 LEU 73 - HD1 TRP 372 far 0 73 0 - 7.7-16.2 Violated in 13 structures by 0.62 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HD1 TRP 72 OK 99 99 100 100 1.8-5.3 3068/225=65, 3.2/224=62...(15) QD2 LEU 73 - HD1 TRP 372 far 0 99 0 - 7.0-14.8 Violated in 8 structures by 0.32 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.93: HD3 PRO 97 + QE TYR 52 OK 93 96 98 100 2.0-4.7 241/2.2=81, 1.8/3423=54...(20) HD3 PRO 97 - QE TYR 352 far 5 96 5 - 3.7-47.9 QD ARG 103 - QE TYR 352 far 0 100 0 - 6.5-29.9 QD ARG 103 - QE TYR 52 far 0 100 0 - 6.9-12.1 QD ARG 124 - QE TYR 52 far 0 65 0 - 7.8-18.9 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 9.6-40.2 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.9-11.4 Violated in 2 structures by 0.03 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 4.0-4.0 4.0=70, 2.5/2068=38...(17) QB TYR 52 - QE TYR 352 far 5 100 5 - 3.2-29.2 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 5.7-45.0 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 6.1-20.9 Violated in 20 structures by 0.43 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.90: HB2 PRO 58 + QE TYR 52 OK 90 95 95 100 2.3-5.3 2.3/46=77, 1.8/232=48...(18) HG2 GLU 60 - QE TYR 52 far 10 100 10 - 5.1-9.6 HB2 PRO 58 - QE TYR 352 far 0 95 0 - 6.7-43.3 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 7.0-12.0 QG GLN 105 - QE TYR 52 far 0 99 0 - 8.2-12.7 QG GLN 105 - QE TYR 352 far 0 99 0 - 8.4-28.3 HB2 PRO 98 - QE TYR 352 far 0 99 0 - 8.5-52.6 HG2 GLU 60 - QE TYR 352 far 0 100 0 - 9.5-42.4 Violated in 16 structures by 0.51 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 4 out of 12 assignments used, quality = 0.99: HG2 PRO 58 + QE TYR 52 OK 84 89 98 97 3.3-4.6 2.3/230=47, 3.8/46=37...(15) QG GLU 54 + QE TYR 52 OK 75 93 88 92 3.9-5.3 2190=51, 101/2183=37...(8) HG2 PRO 97 + QE TYR 52 OK 73 99 75 98 2.7-6.5 243/2.2=59, 2.3/228=39...(17) HB VAL 119 + QE TYR 52 OK 47 99 53 90 3.0-17.4 2.1/238=57, ~250=28...(11) HB VAL 119 - QE TYR 352 far 7 99 8 - 3.0-46.0 HG2 PRO 58 - QE TYR 352 far 2 89 3 - 4.7-45.1 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 6.1-49.6 QG GLU 54 - QE TYR 352 far 0 93 0 - 6.6-34.2 QG GLU 125 - QE TYR 352 far 0 68 0 - 8.1-34.0 HB2 LEU 89 - QE TYR 52 far 0 96 0 - 8.2-14.3 QG GLU 125 - QE TYR 52 far 0 68 0 - 8.8-18.3 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 8.9-12.4 Violated in 13 structures by 0.09 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 2 out of 16 assignments used, quality = 0.79: HB3 PRO 58 + QE TYR 52 OK 60 63 98 99 2.3-4.6 2.3/46=64, 1.8/230=59...(20) QB GLU 54 + QE TYR 52 OK 47 60 83 95 3.4-5.0 2.1/2190=53, 2.5/2183=52...(9) HB3 PRO 97 - QE TYR 52 poor 19 96 20 - 2.0-8.1 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 5.7-10.7 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 5.8-9.7 QB GLU 99 - QE TYR 352 far 0 100 0 - 5.9-34.7 QB GLU 54 - QE TYR 352 far 0 60 0 - 6.0-33.9 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.0-10.0 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 6.1-47.7 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 6.2-44.7 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 6.6-46.3 HB3 PRO 97 - QE TYR 352 far 0 96 0 - 7.2-51.3 HB2 GLU 125 - QE TYR 352 far 0 96 0 - 9.0-49.9 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 9.1-20.3 QG PRO 126 - QE TYR 52 far 0 81 0 - 9.5-22.3 HB2 GLU 41 - QE TYR 352 far 0 100 0 - 9.8-35.9 Violated in 5 structures by 0.12 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 13 assignments used, quality = 0.84: QB ALA 61 + QE TYR 52 OK 84 96 90 97 3.1-5.4 244/2.2=61, 1664=47...(14) HB2 LEU 93 - QE TYR 52 far 0 71 0 - 5.1-10.7 HG LEU 122 - QE TYR 352 far 0 60 0 - 5.8-49.0 HG LEU 122 - QE TYR 52 far 0 60 0 - 6.4-16.9 HB2 LEU 93 - QE TYR 352 far 0 71 0 - 6.5-45.0 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 6.7-19.6 QB ALA 61 - QE TYR 352 far 0 96 0 - 7.3-19.2 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 7.4-13.0 HG LEU 118 - QE TYR 52 far 0 60 0 - 7.6-16.5 HB3 ARG 103 - QE TYR 352 far 0 97 0 - 7.9-44.7 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 8.3-19.4 HG LEU 118 - QE TYR 352 far 0 60 0 - 8.9-42.1 HB3 PRO 112 - QE TYR 352 far 0 100 0 - 9.1-39.4 Violated in 20 structures by 0.86 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.88: QB ALA 95 + QE TYR 52 OK 78 98 80 99 3.9-6.2 246/2.2=80, 1713/229=60...(10) HG12 ILE 100 + QE TYR 52 OK 47 68 70 99 2.6-8.6 2.1/3485=77, ~3486=46...(12) QB ALA 95 - QE TYR 352 far 5 98 5 - 1.9-21.7 HG12 ILE 100 - QE TYR 352 far 3 68 5 - 3.4-46.6 QG ARG 66 - QE TYR 52 far 0 96 0 - 7.1-13.1 QG ARG 48 - QE TYR 352 far 0 92 0 - 9.3-27.0 Violated in 8 structures by 0.24 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.45: QB ALA 55 + QE TYR 52 OK 45 100 50 91 5.5-6.1 4.6/2183=48...(6) QB ALA 115 - QE TYR 52 far 0 73 0 - 5.9-14.6 QB ALA 115 - QE TYR 352 far 0 73 0 - 7.3-16.7 QB ALA 55 - QE TYR 352 far 0 100 0 - 7.6-22.7 QB ALA 102 - QE TYR 352 far 0 89 0 - 7.9-23.8 QB ALA 102 - QE TYR 52 far 0 89 0 - 8.2-10.5 Violated in 20 structures by 1.54 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.40: QG2 THR 56 + QE TYR 52 OK 40 100 40 100 3.6-6.7 1768/233=68, 1769=65...(12) QG2 THR 56 - QE TYR 352 far 0 100 0 - 8.0-18.6 HG3 GLN 91 - QE TYR 352 far 0 100 0 - 9.2-41.1 Violated in 20 structures by 1.52 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 3 out of 16 assignments used, quality = 0.87: QG2 ILE 100 + QE TYR 52 OK 63 98 68 94 2.3-8.3 3465/240=45, 3.2/3485=41...(11) QD1 ILE 100 + QE TYR 52 OK 44 97 48 96 4.0-8.9 3485=61, 3486/2.2=44...(12) HB3 LEU 96 + QE TYR 52 OK 36 60 65 93 2.0-5.7 3.2/240=47, 249/2.2=36...(9) QD1 LEU 122 - QE TYR 52 far 8 78 10 - 3.7-12.5 QD1 LEU 122 - QE TYR 352 far 6 78 8 - 4.3-23.9 QG2 ILE 100 - QE TYR 352 far 5 98 5 - 2.0-21.1 QD1 ILE 100 - QE TYR 352 far 5 97 5 - 2.0-23.7 HB3 LEU 96 - QE TYR 352 far 3 60 5 - 2.0-46.9 QQG VAL 104 - QE TYR 52 far 0 85 0 - 5.5-8.6 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.8-13.0 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 6.1-25.5 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 6.5-14.3 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 7.9-12.2 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 8.3-18.1 QQG VAL 104 - QE TYR 352 far 0 85 0 - 8.3-05.4 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 9.8-16.9 Violated in 8 structures by 0.38 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.83: QG2 VAL 119 + QE TYR 52 OK 83 98 85 100 1.9-15.2 8189=85, 250/2.2=59...(19) QG2 VAL 119 - QE TYR 352 far 15 98 15 - 3.0-20.4 HG LEU 65 - QE TYR 52 far 0 100 0 - 7.9-10.4 Violated in 12 structures by 1.57 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + QE TYR 52 OK 90 100 90 100 3.5-6.7 2.1/240=92, 251/2.2=78...(16) QD1 LEU 96 - QE TYR 352 far 10 100 10 - 3.8-20.8 Violated in 7 structures by 0.29 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QE TYR 52 OK 95 100 95 100 1.7-5.2 252/2.2=73, 3346=62...(21) QD2 LEU 96 - QE TYR 352 far 10 100 10 - 2.5-23.1 Violated in 10 structures by 0.37 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.92: HD3 PRO 97 + QD TYR 52 OK 92 99 93 100 1.7-5.3 2.3/243=74, 228/2.2=55...(17) HD3 PRO 97 - QD TYR 352 far 5 99 5 - 4.1-47.1 QD ARG 103 - QD TYR 352 far 0 100 0 - 6.5-29.1 QD ARG 103 - QD TYR 52 far 0 100 0 - 7.5-11.5 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.2-9.3 QD ARG 124 - QD TYR 52 far 0 81 0 - 9.7-18.4 Violated in 7 structures by 0.20 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.2-2.3 2.3=100 QB TYR 52 - QD TYR 352 far 5 100 5 - 2.7-28.6 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 7.3-43.9 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 7.8-20.0 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 0 out of 12 assignments used, quality = 0.00: HG2 PRO 97 - QD TYR 52 poor 19 100 20 97 3.9-7.1 2.3/241=54, 3429/2.2=29...(15) HB VAL 119 - QD TYR 352 far 5 93 5 - 4.0-45.1 HG2 PRO 58 - QD TYR 52 far 4 76 5 - 4.1-6.4 HB VAL 119 - QD TYR 52 far 2 93 3 - 4.7-16.8 QG GLU 54 - QD TYR 52 far 2 83 3 - 4.5-6.3 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 5.9-48.7 HG2 PRO 58 - QD TYR 352 far 0 76 0 - 6.4-44.2 QG GLU 54 - QD TYR 352 far 0 83 0 - 6.8-33.5 QG GLU 125 - QD TYR 352 far 0 83 0 - 7.2-32.3 HB2 LEU 89 - QD TYR 52 far 0 87 0 - 7.3-12.5 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.4-10.8 HB2 LEU 89 - QD TYR 352 far 0 87 0 - 9.9-42.6 Violated in 20 structures by 1.01 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 12 assignments used, quality = 0.92: QB ALA 61 + QD TYR 52 OK 92 96 100 96 2.1-4.0 233/2.2=56, 1665=48...(13) HB2 LEU 93 - QD TYR 52 far 0 71 0 - 4.9-9.5 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 5.4-18.6 HB2 LEU 93 - QD TYR 352 far 0 71 0 - 5.6-44.3 QB ALA 61 - QD TYR 352 far 0 96 0 - 7.3-18.5 HG LEU 122 - QD TYR 352 far 0 60 0 - 7.5-48.1 HB3 PRO 112 - QD TYR 352 far 0 100 0 - 7.8-38.7 HB3 ARG 103 - QD TYR 352 far 0 97 0 - 8.4-43.8 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.4-15.4 HG LEU 122 - QD TYR 52 far 0 60 0 - 8.4-16.5 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 8.5-12.2 HG LEU 118 - QD TYR 352 far 0 60 0 - 9.2-41.2 Violated in 3 structures by 0.10 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 14 assignments used, quality = 0.83: HB3 PRO 58 + QD TYR 52 OK 77 89 88 99 3.3-6.2 2.3/42=58, ~230=39...(17) HG3 PRO 97 + QD TYR 52 OK 27 99 28 100 3.9-7.2 1.8/243=79, 2.3/241=61...(16) HB2 PRO 112 - QD TYR 52 far 0 99 0 - 5.8-19.6 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 5.9-48.1 QB GLN 59 - QD TYR 52 far 0 87 0 - 6.0-7.9 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 6.4-11.2 QB GLN 105 - QD TYR 352 far 0 100 0 - 6.6-26.9 QB GLN 59 - QD TYR 352 far 0 87 0 - 7.3-25.7 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 7.8-38.4 QB GLN 105 - QD TYR 52 far 0 100 0 - 8.0-12.3 HB3 PRO 58 - QD TYR 352 far 0 89 0 - 8.1-43.9 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 8.3-14.0 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 9.0-43.0 QB GLU 67 - QD TYR 52 far 0 57 0 - 9.9-13.1 Violated in 19 structures by 0.45 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 95 + QD TYR 52 OK 99 100 100 99 2.6-4.4 1713/2.3=68, 8166/41=55...(10) QB ALA 95 - QD TYR 352 far 5 100 5 - 2.8-21.1 QG ARG 66 - QD TYR 52 far 0 87 0 - 6.0-11.7 QG ARG 48 - QD TYR 52 far 0 98 0 - 8.9-12.4 Violated in 6 structures by 0.15 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 55 - QD TYR 52 far 5 90 5 - 5.9-6.6 QB ALA 102 - QD TYR 52 far 0 100 0 - 7.7-10.7 QB ALA 102 - QD TYR 352 far 0 100 0 - 7.7-23.0 QB ALA 55 - QD TYR 352 far 0 90 0 - 7.9-22.0 HB3 LEU 118 - QD TYR 52 far 0 89 0 - 9.9-14.4 Violated in 20 structures by 1.61 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.90: QG2 THR 56 + QD TYR 52 OK 90 100 90 100 2.5-6.9 2.1/44=89, 236/2.2=78...(10) HB3 LEU 62 - QD TYR 52 far 0 68 0 - 6.3-8.7 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 7.6-40.4 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 7.9-11.2 QG2 THR 56 - QD TYR 352 far 0 100 0 - 9.4-17.9 Violated in 18 structures by 0.84 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.88: HB3 LEU 96 + QD TYR 52 OK 75 78 98 98 1.6-4.6 3.2/252=53, 3.2/251=39...(15) QG2 ILE 100 + QD TYR 52 OK 53 100 55 96 3.0-7.7 3465/252=52, 1609/251=41...(11) QG2 ILE 100 - QD TYR 352 far 5 100 5 - 2.7-20.4 QD1 ILE 100 - QD TYR 352 far 4 87 5 - 3.6-22.9 HB3 LEU 96 - QD TYR 352 far 4 78 5 - 2.8-46.1 QD1 ILE 100 - QD TYR 52 far 2 87 3 - 4.5-8.8 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 5.0-13.1 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.1-7.4 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 5.3-12.2 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 5.5-23.1 QQG VAL 104 - QD TYR 352 far 0 68 0 - 7.6-04.8 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 8.0-11.6 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 8.1-17.4 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 8.4-16.3 Violated in 7 structures by 0.20 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.68: QG2 VAL 119 + QD TYR 52 OK 68 98 70 99 3.7-14.5 238/2.2=74, 1753/252=56...(11) QG2 VAL 119 - QD TYR 352 far 15 98 15 - 3.7-19.7 HG LEU 65 - QD TYR 52 far 0 100 0 - 6.1-8.6 QD2 LEU 87 - QD TYR 52 far 0 68 0 - 9.1-14.8 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 9.8-12.1 Violated in 19 structures by 2.06 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + QD TYR 52 OK 90 100 90 100 2.6-6.0 2.1/252=92, 239/2.2=67...(13) QD1 LEU 96 - QD TYR 352 far 10 100 10 - 3.8-20.2 Violated in 2 structures by 0.16 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 99 100 100 100 1.6-4.4 240/2.2=57, 8179/2.3=44...(15) QD2 LEU 96 - QD TYR 352 far 10 100 10 - 2.1-22.4 Violated in 12 structures by 0.36 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 49 - HE1 HIS 51 far 0 100 0 - 7.6-11.2 HA ASP 120 - HE1 HIS 351 far 0 60 0 - 8.9-67.1 Violated in 20 structures by 5.67 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 9 assignments used, quality = 0.00: HA GLU 54 - HE1 HIS 51 far 7 73 10 - 6.4-12.1 HD3 PRO 98 - HE1 HIS 51 far 3 63 5 - 5.3-18.6 HA GLU 54 - HE1 HIS 351 far 0 73 0 - 7.9-68.9 HD3 PRO 58 - HE1 HIS 51 far 0 99 0 - 8.3-12.6 HD3 PRO 58 - HE1 HIS 351 far 0 99 0 - 8.4-64.6 HD2 PRO 97 - HE1 HIS 51 far 0 97 0 - 8.6-14.8 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 8.9-15.0 HA VAL 104 - HE1 HIS 51 far 0 97 0 - 9.5-22.1 HD2 PRO 126 - HE1 HIS 351 far 0 92 0 - 9.6-68.7 Violated in 20 structures by 1.57 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB2 CYS 49 - HE1 HIS 51 far 0 95 0 - 7.2-13.2 HB2 PHE 92 - HE1 HIS 51 far 0 99 0 - 10.0-14.4 Violated in 20 structures by 5.62 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.68: HB3 HIS 51 + HE1 HIS 51 OK 68 81 100 84 4.7-4.8 5.3=62, 2043/258=37...(4) HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 8.4-12.1 HB3 HIS 51 - HE1 HIS 351 far 0 81 0 - 9.2-66.5 Violated in 20 structures by 0.21 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.86: QG GLU 53 + HE1 HIS 51 OK 86 90 98 97 2.3-5.1 2.5/259=57, 2.5/260=52...(9) QG GLU 53 - HE1 HIS 351 far 5 90 5 - 3.0-47.5 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 5.5-19.0 HG3 PRO 58 - HE1 HIS 351 far 0 65 0 - 9.0-63.3 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 9.8-12.6 Violated in 1 structures by 0.15 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 7 assignments used, quality = 0.72: HB2 GLU 53 + HE1 HIS 51 OK 72 78 95 97 2.3-7.3 2.5/258=74, 1.8/260=70...(4) HB3 PRO 98 - HE1 HIS 51 far 5 99 5 - 3.7-19.8 HB2 GLU 53 - HE1 HIS 351 far 4 78 5 - 3.4-67.8 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 5.7-10.5 QB GLU 54 - HE1 HIS 351 far 0 78 0 - 6.5-52.3 HB3 GLU 60 - HE1 HIS 351 far 0 98 0 - 7.6-60.1 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 9.6-13.0 Violated in 1 structures by 0.15 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.93: HB3 GLU 53 + HE1 HIS 51 OK 93 99 95 99 1.9-8.1 1.8/259=84, 2.5/258=80...(4) HB3 GLU 53 - HE1 HIS 351 far 5 99 5 - 3.6-66.3 Violated in 9 structures by 0.26 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.5=97, 1.8/263=82...(9) HB2 PHE 47 - QE PHE 50 far 5 93 5 - 5.2-10.5 Violated in 7 structures by 0.01 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.86: QB TYR 52 + QE PHE 50 OK 86 87 100 99 3.0-4.4 2.3/60=75, 2065=42...(9) QB TYR 52 - QE PHE 350 far 0 87 0 - 7.5-24.9 Violated in 3 structures by 0.05 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.5=85, 1.8/261=72...(9) HB2 CYS 69 - QE PHE 50 far 0 89 0 - 7.6-11.4 Violated in 20 structures by 0.21 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.90: HB2 GLN 64 + QE PHE 50 OK 90 99 98 94 1.9-4.5 275/2.2=62, 1.8/265=38...(7) QG GLU 54 - QE PHE 350 far 0 68 0 - 6.8-30.0 QG GLU 54 - QE PHE 50 far 0 68 0 - 7.7-9.8 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 8.2-10.2 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 8.8-13.3 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.0-21.3 QG GLU 125 - QE PHE 350 far 0 93 0 - 9.2-29.0 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 9.3-13.2 Violated in 3 structures by 0.07 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 2 out of 7 assignments used, quality = 0.99: QG GLU 53 + QE PHE 50 OK 89 100 98 92 1.9-4.6 1607/266=41, 2088/60=37...(8) HB3 GLN 64 + QE PHE 50 OK 88 98 95 95 2.2-4.7 1.8/264=73, ~275=42...(8) HB2 GLU 60 - QE PHE 50 far 0 73 0 - 5.4-8.2 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 6.1-9.6 QG GLU 53 - QE PHE 350 far 0 100 0 - 6.2-25.5 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.2-8.5 QG GLU 90 - QE PHE 50 far 0 97 0 - 8.2-11.9 Violated in 1 structures by 0.02 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 9 assignments used, quality = 0.95: QB ALA 61 + QE PHE 50 OK 95 96 100 99 1.7-2.3 1667=56, 277/2.2=55...(14) QB ARG 46 - QE PHE 50 far 0 85 0 - 5.9-11.1 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 6.0-21.4 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 6.4-12.6 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 7.1-34.6 QB ALA 61 - QE PHE 350 far 0 96 0 - 9.2-15.1 HB3 GLU 113 - QE PHE 50 far 0 95 0 - 9.4-26.9 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 9.8-40.8 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 9.8-32.1 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 3.8-5.2 1723=89, 278/2.2=86...(11) QG ARG 66 - QE PHE 50 far 2 71 3 - 5.2-9.1 QG ARG 48 - QE PHE 50 far 0 100 0 - 7.2-9.8 QB ALA 95 - QE PHE 350 far 0 100 0 - 7.3-18.1 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.1-13.6 Violated in 18 structures by 0.69 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - QE PHE 50 far 0 98 0 - 6.0-8.1 QB ALA 55 - QE PHE 350 far 0 98 0 - 6.5-18.8 QB ALA 102 - QE PHE 50 far 0 100 0 - 9.5-15.6 Violated in 20 structures by 2.96 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.53: QD1 LEU 68 + QE PHE 50 OK 53 100 55 97 3.3-6.5 279/2.2=86, 2009/263=35...(6) Violated in 18 structures by 1.26 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.97: HG LEU 65 + QE PHE 50 OK 97 100 98 100 2.5-5.5 283/2.2=82, 2.1/271=72...(9) QD2 LEU 68 - QE PHE 50 far 10 99 10 - 4.9-8.0 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 6.7-14.6 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.4-18.1 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 8.2-16.2 Violated in 12 structures by 0.29 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 1.9-4.7 284/2.2=79, 2.1/270=69...(12) QD1 LEU 87 - QE PHE 50 far 2 89 3 - 4.5-12.8 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 7.3-13.0 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 8.6-11.9 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 8.7-18.3 QD1 LEU 84 - QE PHE 50 far 0 89 0 - 8.7-16.0 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 9.0-13.3 Violated in 4 structures by 0.11 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 1.7-3.9 281/2.2=87, 2.1/271=75...(15) 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 4 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.6 2.6=100 HB2 PHE 47 - QD PHE 50 far 15 99 15 - 3.4-8.4 QD ARG 46 - QD PHE 50 far 0 68 0 - 6.2-11.5 HD2 ARG 108 - QD PHE 50 far 0 98 0 - 9.1-19.7 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.6=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 6.7-10.2 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 9.1-13.9 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 7 assignments used, quality = 0.95: HB2 GLN 64 + QD PHE 50 OK 95 100 98 97 1.9-5.0 264/2.2=75, 1.8/276=45...(8) QG GLU 54 - QD PHE 350 far 0 83 0 - 6.0-29.5 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.1-9.5 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 9.0-11.9 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.1-11.3 QG GLU 125 - QD PHE 350 far 0 83 0 - 9.3-27.8 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 9.7-11.9 Violated in 2 structures by 0.05 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 2 out of 10 assignments used, quality = 0.99: HB3 GLN 64 + QD PHE 50 OK 94 100 98 96 2.6-5.0 1.8/275=70, ~264=47...(9) QG GLU 53 + QD PHE 50 OK 76 90 98 87 3.6-5.3 1607/277=40, 2090/2.2=36...(7) HB2 LEU 68 - QD PHE 50 far 7 68 10 - 4.8-8.0 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.4-8.5 QG GLU 53 - QD PHE 350 far 0 90 0 - 6.4-25.0 QG GLU 90 - QD PHE 50 far 0 100 0 - 6.4-10.5 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 7.4-10.1 QB GLU 85 - QD PHE 350 far 0 93 0 - 8.7-22.2 QB GLN 59 - QD PHE 50 far 0 65 0 - 8.9-10.2 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.6-13.0 Violated in 3 structures by 0.03 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 99 3.3-4.2 266/2.2=76, 1598/284=44...(13) QB ARG 46 - QD PHE 50 far 4 85 5 - 4.3-9.4 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 6.9-19.7 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 7.3-34.0 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 8.0-11.3 QB ALA 61 - QD PHE 350 far 0 96 0 - 9.4-14.6 Violated in 17 structures by 0.19 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.31: QB ALA 95 + QD PHE 50 OK 31 97 33 97 2.8-5.3 1722=76, 267/2.2=40...(12) QG ARG 46 - QD PHE 50 far 0 71 0 - 5.2-10.4 QG ARG 48 - QD PHE 50 far 0 100 0 - 5.8-7.9 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.9-11.9 HG LEU 45 - QD PHE 50 far 0 99 0 - 8.5-13.8 QB ALA 95 - QD PHE 350 far 0 97 0 - 8.6-17.6 Violated in 19 structures by 1.50 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.75: QD1 LEU 68 + QD PHE 50 OK 75 100 80 93 2.2-5.2 2510=64, 269/2.2=44...(7) Violated in 17 structures by 0.88 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 1.6-2.6 2403=65, 2.1/283=61...(17) HG2 ARG 44 - QD PHE 50 far 0 100 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 65 + QD PHE 50 OK 100 100 100 100 2.0-4.2 2.1/281=70, 2.1/284=65...(14) QD2 LEU 68 - QD PHE 50 far 12 99 13 - 4.4-7.0 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 7.0-13.3 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.8-17.2 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 9.0-15.7 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 9.4-10.1 Violated in 12 structures by 0.30 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.0-4.5 2.1/281=73, 2.1/283=69...(17) QD1 LEU 87 - QD PHE 50 far 2 89 3 - 4.6-11.4 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 7.2-11.3 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 7.4-11.5 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.0-11.6 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 8.1-17.8 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.3-15.4 Violated in 6 structures by 0.19 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 2 out of 5 assignments used, quality = 0.91: HA CYS 69 + HZ PHE 47 OK 77 98 80 99 2.8-6.8 3.0/86=68, ~91=48...(11) HB2 PHE 92 + HZ PHE 47 OK 60 100 70 86 3.9-11.6 1158/85=56, 3150/294=30...(6) HD2 ARG 66 - HZ PHE 47 far 11 87 13 - 2.5-11.2 HB2 PHE 92 - HZ PHE 347 far 2 100 3 - 5.5-51.8 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.1-10.6 Violated in 11 structures by 0.22 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.31: HG2 PRO 112 + HZ PHE 47 OK 31 100 35 88 2.4-18.5 3149/294=57...(7) HG2 PRO 112 - HZ PHE 347 far 7 100 8 - 4.9-45.8 Violated in 18 structures by 3.22 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 7 assignments used, quality = 0.97: QB GLN 91 + HZ PHE 47 OK 83 93 95 94 2.0-7.8 2.5/295=50, 2.5/87=46...(9) HB3 LEU 87 + HZ PHE 47 OK 80 98 88 93 1.7-9.9 3.0/296=52, 1.8/290=34...(11) HB3 LEU 87 - HZ PHE 347 far 5 98 5 - 2.5-46.7 QB GLN 91 - HZ PHE 347 far 5 93 5 - 1.6-34.5 HB3 ARG 108 - HZ PHE 47 far 0 97 0 - 7.1-18.7 HB2 ARG 78 - HZ PHE 347 far 0 100 0 - 8.2-41.9 Violated in 1 structures by 0.20 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.91: HB2 LEU 87 + HZ PHE 47 OK 76 92 85 98 2.0-8.9 3.0/296=63, 1.8/288=42...(13) HB VAL 88 + HZ PHE 47 OK 61 85 73 100 1.8-11.5 2.1/294=77, 2.1/293=77...(10) HB VAL 88 - HZ PHE 347 far 4 85 5 - 4.7-51.2 HB2 LEU 87 - HZ PHE 347 far 2 92 3 - 3.9-46.5 Violated in 3 structures by 0.27 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 65 + HZ PHE 47 OK 95 100 95 100 1.7-5.7 2405/2.2=80, 2404/3.8=58...(18) HG2 ARG 44 - HZ PHE 47 far 15 100 15 - 3.8-11.0 HG2 ARG 44 - HZ PHE 347 far 0 100 0 - 10.0-46.3 Violated in 8 structures by 0.30 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.94: QD1 LEU 65 + HZ PHE 47 OK 81 98 83 100 1.8-5.9 2.1/291=68, 8282/8203=51...(18) QD1 LEU 87 + HZ PHE 47 OK 67 76 90 99 1.4-7.1 2.1/296=76, 3.2/290=32...(21) QD1 LEU 87 - HZ PHE 347 far 4 76 5 - 3.2-23.1 HG LEU 73 - HZ PHE 47 far 3 60 5 - 4.2-8.3 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.7-10.9 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 5.8-11.7 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 6.3-30.2 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 6.3-20.6 HG LEU 73 - HZ PHE 347 far 0 60 0 - 10.0-45.0 Violated in 3 structures by 0.07 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 10 assignments used, quality = 0.72: QG1 VAL 88 + HZ PHE 47 OK 72 76 95 100 1.7-10.9 2.1/294=70, 8203=62...(14) QG1 VAL 88 - HZ PHE 347 far 4 76 5 - 3.5-24.4 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 5.3-8.9 QD1 LEU 93 - HZ PHE 347 far 0 100 0 - 6.2-28.3 QG1 VAL 77 - HZ PHE 47 far 0 65 0 - 8.3-16.6 QD1 LEU 118 - HZ PHE 47 far 0 100 0 - 9.0-15.4 HB3 LEU 96 - HZ PHE 47 far 0 97 0 - 9.2-14.6 QD2 LEU 118 - HZ PHE 347 far 0 92 0 - 9.7-25.1 QD1 LEU 118 - HZ PHE 347 far 0 100 0 - 9.7-24.1 Violated in 13 structures by 0.59 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.85: QG2 VAL 88 + HZ PHE 47 OK 85 92 93 100 1.7-10.4 2.1/293=68, 3.2/88=60...(17) QG2 VAL 88 - HZ PHE 347 far 5 92 5 - 3.3-24.2 Violated in 12 structures by 0.63 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 7 assignments used, quality = 0.57: HG3 GLN 91 + HZ PHE 47 OK 57 63 95 95 2.3-9.9 8294/291=52, 3.8/87=49...(9) HG3 GLN 91 - HZ PHE 347 far 3 63 5 - 2.6-50.4 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 5.9-9.8 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.2-9.9 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 6.7-53.1 QG2 THR 56 - HZ PHE 47 far 0 73 0 - 10.0-12.7 Violated in 7 structures by 0.52 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 1 out of 13 assignments used, quality = 0.74: HG LEU 87 + HZ PHE 47 OK 74 99 80 93 3.0-8.8 3099=31, 3.0/288=29...(13) QB ARG 48 - HZ PHE 47 poor 17 85 20 - 4.7-7.8 HG3 PRO 112 - HZ PHE 47 far 10 83 13 - 2.5-20.0 HG LEU 87 - HZ PHE 347 far 5 99 5 - 4.3-45.7 HG LEU 86 - HZ PHE 47 far 2 100 3 - 4.6-10.5 HG LEU 86 - HZ PHE 347 far 2 100 3 - 5.1-47.1 HG3 PRO 112 - HZ PHE 347 far 2 83 3 - 5.2-46.0 QE MET 83 - HZ PHE 47 far 0 63 0 - 5.9-10.0 HG LEU 84 - HZ PHE 47 far 0 89 0 - 6.2-14.2 QE MET 83 - HZ PHE 347 far 0 63 0 - 8.8-19.7 HB3 ARG 74 - HZ PHE 347 far 0 100 0 - 9.4-39.9 HG LEU 84 - HZ PHE 347 far 0 89 0 - 9.7-46.4 HB3 GLU 41 - HZ PHE 47 far 0 99 0 - 9.9-16.2 Violated in 16 structures by 1.00 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.7 2.7=100 HB2 PHE 50 + QD PHE 47 OK 28 81 58 61 2.1-6.2 2014/2404=29...(7) QD ARG 46 - QD PHE 47 far 10 68 15 - 2.9-7.5 HD2 ARG 108 - QD PHE 47 far 5 98 5 - 2.9-19.3 HD2 ARG 108 - QD PHE 347 far 0 98 0 - 9.8-27.1 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 5 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.8 2.7=100 HD3 ARG 66 - QD PHE 47 far 7 97 8 - 4.3-9.7 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 5.6-13.5 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 6.9-32.9 HD2 ARG 78 - QD PHE 347 far 0 93 0 - 7.7-23.4 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 - 7.0-9.3 HD3 ARG 78 - QD PHE 347 far 0 68 0 - 7.3-24.3 HB2 ASP 37 - QD PHE 47 far 0 99 0 - 8.0-17.8 Violated in 20 structures by 4.42 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 12 100 13 - 5.0-15.9 HG2 PRO 112 - QD PHE 347 far 2 100 3 - 5.2-28.4 Violated in 20 structures by 2.37 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.98: HB2 LEU 68 + QD PHE 47 OK 98 99 100 99 1.6-3.9 3.2/306=54, 1.8/2523=49...(13) QG GLU 90 - QD PHE 47 far 9 60 15 - 3.7-8.4 QB GLN 71 - QD PHE 47 far 3 63 5 - 4.4-8.6 HB3 GLN 64 - QD PHE 47 far 2 63 3 - 5.2-8.2 QG GLU 90 - QD PHE 347 far 0 60 0 - 5.4-20.0 HG3 MET 83 - QD PHE 347 far 0 85 0 - 6.7-26.0 HG3 MET 83 - QD PHE 47 far 0 85 0 - 7.7-13.3 QG GLU 53 - QD PHE 47 far 0 90 0 - 8.1-10.8 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 8.8-13.7 QB GLN 71 - QD PHE 347 far 0 63 0 - 9.3-12.2 Violated in 2 structures by 0.01 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 8 assignments used, quality = 0.95: HB3 LEU 65 + QD PHE 47 OK 95 97 98 100 1.8-5.2 315/2.2=77, 3.2/2404=67...(20) HB3 LEU 86 - QD PHE 47 far 5 100 5 - 5.0-10.3 HB3 LEU 86 - QD PHE 347 far 2 100 3 - 5.4-31.2 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.3-9.8 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 7.8-10.2 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 9.2-34.7 Violated in 5 structures by 0.13 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.8-4.4 2404=88, 2405/2.2=61...(22) HG2 ARG 44 - QD PHE 47 poor 13 100 33 41 2.7-7.4 3.0/1837=25, 319/2.2=8...(5) Violated in 6 structures by 0.15 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 11 assignments used, quality = 0.98: QD1 LEU 65 + QD PHE 47 OK 95 100 95 100 3.6-5.6 2398=82, 2.1/2404=75...(21) QD1 LEU 87 + QD PHE 47 OK 59 89 83 81 2.4-6.9 318/2.2=29, 8274/3.8=24...(12) QD2 LEU 45 - QD PHE 47 far 10 65 15 - 5.0-8.4 QD1 LEU 87 - QD PHE 347 far 7 89 8 - 1.9-08.3 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.6-11.8 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 5.9-06.3 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.5-10.4 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 8.0-14.6 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 10.0-09.0 Violated in 10 structures by 0.13 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 97 100 98 100 3.4-4.8 2.1/306=69, 2530=57...(17) HG LEU 65 + QD PHE 47 OK 81 98 83 100 2.6-5.8 2.1/2404=69, 317/2.2=60...(16) Violated in 11 structures by 0.10 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.7-3.9 3.2/301=54, 2.1/2530=51...(19) Violated in 1 structures by 0.01 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 0 93 0 - 5.4-7.5 QG ARG 74 - QD PHE 347 far 0 98 0 - 6.4-12.9 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.5-9.5 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.6-12.8 Violated in 20 structures by 2.15 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.96: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.5=97, 1.8/309=65...(8) HB3 PHE 92 + QE PHE 47 OK 75 100 85 89 3.7-11.8 4.6/441=41, 4.0/425=39...(11) HD3 ARG 66 - QE PHE 47 far 13 89 15 - 3.2-8.9 HB3 PHE 92 - QE PHE 347 far 5 100 5 - 5.0-34.0 HD2 ARG 78 - QE PHE 347 far 0 99 0 - 7.3-24.3 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.4-8.5 Violated in 1 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.94: HB2 PHE 47 + QE PHE 47 OK 92 93 100 99 4.4-4.5 4.5=94, ~101=45...(9) HB2 PHE 50 + QE PHE 47 OK 20 63 50 64 3.0-7.2 2014/2405=34, 1.8/312=21...(5) HD2 ARG 108 - QE PHE 47 far 5 90 5 - 3.6-17.3 HD2 ARG 108 - QE PHE 347 far 0 90 0 - 8.7-26.3 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 1 assignment used, quality = 0.00: QB TYR 52 - QE PHE 47 far 0 65 0 - 6.3-8.3 Violated in 20 structures by 3.10 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 2 out of 4 assignments used, quality = 0.93: HB3 CYS 69 + QE PHE 47 OK 88 93 98 97 1.7-4.8 1.8/312=42, 4.0/91=42...(13) HG2 PRO 112 + QE PHE 47 OK 46 93 55 89 2.7-16.0 3149/316=45, 286/2.2=44...(12) HG2 PRO 112 - QE PHE 347 far 7 93 8 - 3.9-29.4 HB3 CYS 69 - QE PHE 347 far 0 93 0 - 9.4-27.6 Violated in 6 structures by 0.11 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 3 out of 7 assignments used, quality = 0.99: HB2 CYS 69 + QE PHE 47 OK 98 100 100 98 1.5-4.7 1.8/311=51, 2547/2.2=50...(16) HB3 PHE 50 + QE PHE 47 OK 42 92 70 66 4.2-7.1 2011/2405=43...(5) HD3 ARG 44 + QE PHE 47 OK 29 98 45 65 3.1-8.8 ~1837=32, 5.4/1843=14...(8) HG2 MET 83 - QE PHE 347 far 0 100 0 - 6.9-27.3 HD3 ARG 44 - QE PHE 347 far 0 98 0 - 7.7-30.4 HG2 MET 83 - QE PHE 47 far 0 100 0 - 7.9-11.5 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 9.7-28.1 Violated in 1 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 12 assignments used, quality = 0.00: HB3 PRO 112 - QE PHE 47 far 15 100 15 - 4.5-15.0 HB3 PRO 112 - QE PHE 347 far 5 100 5 - 4.2-31.3 QB ARG 46 - QE PHE 47 far 5 95 5 - 5.2-7.8 QB ALA 61 - QE PHE 47 far 0 87 0 - 5.5-7.6 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 6.4-11.3 HB2 ARG 74 - QE PHE 347 far 0 97 0 - 6.5-24.5 HB3 GLU 113 - QE PHE 47 far 0 99 0 - 7.9-21.5 HB3 GLU 81 - QE PHE 347 far 0 63 0 - 8.4-35.2 HB2 ARG 74 - QE PHE 47 far 0 97 0 - 8.6-12.9 HB3 PRO 109 - QE PHE 47 far 0 71 0 - 8.7-17.9 HB2 LEU 93 - QE PHE 347 far 0 85 0 - 9.2-37.5 HB3 GLU 81 - QE PHE 47 far 0 63 0 - 9.3-16.5 Violated in 20 structures by 1.18 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.98: QB GLN 91 + QE PHE 47 OK 91 100 95 96 1.6-7.7 ~295=34, 3217/2405=34...(11) HB3 LEU 87 + QE PHE 47 OK 80 100 90 89 1.7-8.9 288/2.2=32, ~296=32...(10) QB GLN 91 - QE PHE 347 far 5 100 5 - 2.2-19.3 HB3 LEU 87 - QE PHE 347 far 5 100 5 - 2.0-30.1 HB3 ARG 108 - QE PHE 47 far 4 73 5 - 4.7-16.3 HB3 MET 83 - QE PHE 347 far 0 78 0 - 5.6-28.5 HB3 MET 83 - QE PHE 47 far 0 78 0 - 6.1-11.9 HB2 ARG 78 - QE PHE 347 far 0 89 0 - 6.9-25.9 Violated in 1 structures by 0.18 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.6-4.5 302/2.2=63, 3.0/317=62...(24) HB3 LEU 86 - QE PHE 47 far 7 100 8 - 3.4-8.8 HB3 LEU 86 - QE PHE 347 far 7 100 8 - 4.9-32.0 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 5.8-8.0 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 6.4-8.5 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 7.2-35.9 Violated in 1 structures by 0.02 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.93: QG2 VAL 88 + QE PHE 47 OK 93 97 95 100 2.1-9.5 8237/2.2=74, 3164=67...(24) QG2 VAL 88 - QE PHE 347 far 5 97 5 - 3.3-10.3 QG1 VAL 119 - QE PHE 47 far 0 99 0 - 8.6-12.8 QG1 VAL 119 - QE PHE 347 far 0 99 0 - 8.9-13.2 Violated in 12 structures by 0.49 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 10 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.8-4.8 2.1/2405=69, 3.0/315=53...(16) QD2 LEU 68 - QE PHE 47 poor 19 95 20 - 4.7-6.2 QD1 LEU 93 - QE PHE 47 far 2 81 3 - 4.9-8.7 QD1 LEU 93 - QE PHE 347 far 0 81 0 - 6.5-13.9 QD1 LEU 118 - QE PHE 47 far 0 73 0 - 9.0-13.8 QG2 VAL 119 - QE PHE 47 far 0 63 0 - 9.3-14.9 QD1 LEU 118 - QE PHE 347 far 0 73 0 - 9.5-10.1 QG2 VAL 119 - QE PHE 347 far 0 63 0 - 9.7-13.5 Violated in 13 structures by 0.38 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 11 assignments used, quality = 0.99: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 2.1-4.2 2.1/2405=72, 2.1/317=71...(29) QD1 LEU 87 + QE PHE 47 OK 70 76 95 97 1.6-5.9 ~296=42, 292/2.2=29...(31) HG LEU 73 - QE PHE 47 far 9 60 15 - 4.3-7.9 QD1 LEU 87 - QE PHE 347 far 6 76 8 - 2.2-09.2 QD1 LEU 84 - QE PHE 47 far 2 76 3 - 5.2-10.9 QD1 LEU 84 - QE PHE 347 far 2 76 3 - 5.3-07.1 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 5.8-9.6 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 6.3-15.5 HG LEU 73 - QE PHE 347 far 0 60 0 - 7.5-28.7 Violated in 1 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.7-3.9 2405=91, 2404/2.2=66...(29) HG2 ARG 44 - QE PHE 47 poor 15 100 30 49 2.7-9.1 ~1837=20, 4.0/1843=14...(6) HG2 ARG 44 - QE PHE 347 far 0 100 0 - 9.0-29.9 Violated in 6 structures by 0.08 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.97: H HIS 51 + HD2 HIS 51 OK 97 100 100 98 1.8-3.5 784/4.0=62, 782/4.0=60...(6) H THR 56 - HD2 HIS 351 far 0 100 0 - 6.1-63.2 H THR 56 - HD2 HIS 51 far 0 100 0 - 7.7-10.2 H HIS 51 - HD2 HIS 351 far 0 100 0 - 9.5-60.7 H ALA 63 - HD2 HIS 51 far 0 99 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.94: H VAL 88 + HZ PHE 47 OK 94 99 95 100 2.7-10.0 2.9/88=84, 4.1/294=61...(16) H VAL 88 - HZ PHE 347 far 5 99 5 - 3.1-49.0 H GLU 113 - HZ PHE 47 far 2 73 3 - 5.9-21.1 H GLU 113 - HZ PHE 347 far 0 73 0 - 8.5-45.0 Violated in 2 structures by 0.27 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.0-3.8 4.7=98, 3.6/101=76...(10) 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 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 + HH2 TRP 72 OK 76 97 100 78 4.3-4.3 4.3=35, 211/207=22...(10) HZ3 TRP 72 - HH2 TRP 372 far 10 100 10 - 3.2-43.0 HE3 TRP 72 - HH2 TRP 372 far 5 97 5 - 2.8-40.7 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 3 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HH2 TRP 72 - HZ3 TRP 372 far 12 100 13 - 3.2-43.0 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 7.3-15.1 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 7 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 89 5.0-5.0 119=35, 2.5/323=30...(12) QE PHE 47 - HE3 TRP 72 poor 20 87 23 - 4.0-10.2 HH2 TRP 72 - HE3 TRP 372 far 5 97 5 - 2.8-40.7 HZ2 TRP 72 - HE3 TRP 372 far 4 78 5 - 2.6-39.8 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 5.9-26.6 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.3-13.7 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 5 assignments used, quality = 0.00: HG2 PRO 98 - QD1 ILE 400 far 10 100 10 - 3.9-44.9 HG2 PRO 98 - QD1 ILE 100 poor 7 100 25 28 4.4-9.5 2.3/2731=22, ~3483=7 HG3 PRO 58 - QD1 ILE 400 far 5 100 5 - 3.8-36.3 HG3 PRO 58 - QD1 ILE 100 far 2 100 3 - 4.9-13.7 HG3 GLU 41 - QD1 ILE 400 far 0 100 0 - 8.1-27.1 Violated in 20 structures by 1.34 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 3 out of 16 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 92 99 93 100 1.7-6.5 3386/2.1=64, 2.3/2727=52...(32) HB VAL 119 + QD1 ILE 100 OK 69 99 78 90 1.9-9.7 3.0/2730=47, ~3953=41...(10) HG2 PRO 58 + QD1 ILE 100 OK 20 90 40 56 3.4-12.4 2179/3485=27...(7) HG2 PRO 97 - QD1 ILE 400 far 15 99 15 - 3.2-41.6 HG2 PRO 58 - QD1 ILE 400 far 5 90 5 - 2.5-37.6 HB VAL 119 - QD1 ILE 400 far 2 99 3 - 1.8-38.3 HB2 LEU 89 - QD1 ILE 100 far 2 97 3 - 5.2-12.9 QG GLU 54 - QD1 ILE 400 far 0 94 0 - 5.4-27.1 QG GLU 125 - QD1 ILE 100 far 0 65 0 - 6.5-10.9 QG GLU 54 - QD1 ILE 100 far 0 94 0 - 6.7-11.8 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 7.0-13.0 HG3 GLU 85 - QD1 ILE 100 far 0 87 0 - 8.0-17.0 HG3 GLU 85 - QD1 ILE 400 far 0 87 0 - 9.0-35.9 QG GLU 125 - QD1 ILE 400 far 0 65 0 - 9.0-26.3 HB2 LEU 89 - QD1 ILE 400 far 0 97 0 - 9.4-35.4 HG3 GLU 114 - QD1 ILE 100 far 0 99 0 - 9.6-18.0 Violated in 2 structures by 0.08 A. Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.73 A): 2 out of 21 assignments used, quality = 0.86: QB GLU 114 + HA ALA 115 OK 68 72 100 95 3.8-4.7 3859/3.0=45, ~1281=26...(14) HB2 LEU 118 + HA ALA 115 OK 56 87 70 93 1.9-5.8 3.2/3942=47, 3.0/3888=32...(13) QB GLN 59 - HA ALA 116 poor 18 65 28 - 4.3-24.0 HB2 LEU 118 - HA ALA 116 far 9 90 10 - 4.9-6.6 QB GLN 59 - HA ALA 416 far 2 65 3 - 4.8-42.0 QB GLU 85 - HA ALA 115 far 0 90 0 - 5.7-15.2 QB GLU 114 - HA ALA 415 far 0 72 0 - 6.5-35.4 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.7-7.3 QB GLU 85 - HA ALA 415 far 0 90 0 - 7.0-34.6 QB GLN 59 - HA ALA 115 far 0 62 0 - 7.0-24.0 QB GLN 59 - HA ALA 415 far 0 62 0 - 7.0-40.1 QB GLU 85 - HA ALA 416 far 0 93 0 - 7.2-37.6 QG GLU 90 - HA ALA 115 far 0 98 0 - 7.7-16.9 QB GLU 85 - HA ALA 116 far 0 93 0 - 7.7-14.3 QB GLU 114 - HA ALA 416 far 0 75 0 - 8.0-37.2 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 8.6-28.0 QG GLU 53 - HA ALA 116 far 0 90 0 - 9.0-22.8 QG GLU 90 - HA ALA 116 far 0 100 0 - 9.5-15.9 QB GLU 67 - HA ALA 116 far 0 91 0 - 9.7-24.7 QG GLU 90 - HA ALA 416 far 0 100 0 - 9.8-38.7 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 9.8-58.4 Violated in 13 structures by 0.14 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.77 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 88 - HA ALA 416 far 0 70 0 - 6.4-54.8 HB VAL 88 - HA ALA 116 far 0 70 0 - 7.1-19.2 HB VAL 88 - HA ALA 115 far 0 67 0 - 7.3-20.4 QG GLU 99 - HA ALA 116 far 0 97 0 - 7.9-15.1 HB VAL 88 - HA ALA 415 far 0 67 0 - 8.2-51.7 HG2 GLN 101 - HA ALA 116 far 0 67 0 - 8.3-15.1 HG3 GLU 60 - HA ALA 116 far 0 99 0 - 8.5-27.7 HG2 GLN 101 - HA ALA 115 far 0 65 0 - 8.9-14.1 QG GLU 99 - HA ALA 115 far 0 94 0 - 9.5-16.3 Violated in 20 structures by 3.26 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 3 out of 14 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.6-2.8 2.9=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.4-3.5 3.6=100 H GLN 59 + HA ALA 116 OK 82 100 83 99 3.8-24.2 840/2.1=69, 4.3/8252=45...(17) H GLN 59 - HA ALA 416 far 12 100 13 - 5.2-59.0 H LEU 89 - HA ALA 416 far 0 82 0 - 6.2-54.7 H GLY 127 - HA ALA 115 far 0 98 0 - 7.5-22.2 H GLN 101 - HA ALA 116 far 0 98 0 - 7.7-14.4 H LEU 89 - HA ALA 415 far 0 79 0 - 7.8-51.4 H LEU 89 - HA ALA 115 far 0 79 0 - 8.1-18.6 H LEU 89 - HA ALA 116 far 0 82 0 - 8.4-17.2 H GLN 59 - HA ALA 115 far 0 98 0 - 8.4-24.3 H GLN 59 - HA ALA 415 far 0 98 0 - 8.8-56.8 H GLN 101 - HA ALA 115 far 0 95 0 - 9.0-13.9 H GLY 127 - HA ALA 116 far 0 100 0 - 9.4-20.4 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 6 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 98 99 100 99 3.6-4.8 574/3.6=82, 531/584=45...(9) H LEU 118 + HA ALA 115 OK 95 97 100 98 3.0-3.8 3921/3942=53, 586=49...(10) H GLU 114 + HA ALA 115 OK 92 94 100 97 4.9-5.3 534/3.0=85, 3.5/8118=36...(8) H GLU 114 - HA ALA 116 far 0 97 0 - 6.4-7.0 H GLU 114 - HA ALA 415 far 0 94 0 - 7.1-50.2 H GLU 114 - HA ALA 416 far 0 97 0 - 9.5-52.4 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 8 assignments used, quality = 0.83: HG LEU 73 + QE MET 83 OK 71 95 88 86 1.8-5.7 2.1/1635=39, 2.1/2937=34...(14) ?HB3 LEU 73 + QE MET 83 OK 40 97 68 61 1.7-6.0 8277/1635=20...(11) QD2 LEU 93 - QE MET 83 far 0 85 0 - 6.4-12.5 QD2 LEU 93 - QE MET 383 far 0 85 0 - 6.6-03.2 QD1 LEU 65 - QE MET 83 far 0 71 0 - 8.0-10.6 HG LEU 73 - QE MET 383 far 0 95 0 - 8.0-16.7 QD1 LEU 65 - QE MET 383 far 0 71 0 - 8.9-00.4 Violated in 15 structures by 0.57 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.21: HG3 LYS 80 + QE MET 83 OK 21 100 33 64 2.4-10.5 1047/1649=27...(4) HG3 LYS 80 - QE MET 383 far 0 100 0 - 5.8-19.6 Violated in 19 structures by 3.09 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 1 out of 10 assignments used, quality = 0.96: HB2 MET 83 + QE MET 83 OK 96 98 100 98 1.5-3.8 4.2=56, 3.0/1640=52...(14) HG3 GLU 81 - QE MET 83 far 15 98 15 - 2.9-9.1 HB VAL 77 - QE MET 83 far 10 83 13 - 2.3-10.4 HB2 MET 83 - QE MET 383 far 2 98 3 - 4.6-17.1 HG3 GLU 41 - QE MET 383 far 0 89 0 - 5.0-15.5 HG3 GLU 81 - QE MET 383 far 0 98 0 - 6.4-21.7 HG3 GLU 41 - QE MET 83 far 0 89 0 - 6.6-15.8 HG3 GLU 113 - QE MET 83 far 0 95 0 - 7.2-19.5 HB VAL 77 - QE MET 383 far 0 83 0 - 7.9-18.5 HG3 GLU 113 - QE MET 383 far 0 95 0 - 9.3-18.5 Violated in 3 structures by 0.02 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.0-3.4 3.4=100 HB2 CYS 69 - QE MET 83 far 11 90 13 - 4.3-8.2 HD3 ARG 44 - QE MET 83 poor 11 98 35 33 3.6-10.1 1801/1635=12...(5) HD3 ARG 44 - QE MET 383 far 5 98 5 - 4.3-18.4 HG2 MET 83 - QE MET 383 far 4 78 5 - 3.9-15.1 HB3 ASP 37 - QE MET 83 far 0 78 0 - 9.4-21.5 HB2 CYS 69 - QE MET 383 far 0 90 0 - 9.6-16.6 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 6 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 poor 13 63 20 - 2.2-10.6 HE3 LYS 80 - QE MET 383 far 0 63 0 - 6.8-18.1 HD3 ARG 66 - QE MET 83 far 0 68 0 - 6.9-12.8 HB3 PHE 47 - QE MET 383 far 0 76 0 - 7.5-17.0 HB3 PHE 47 - QE MET 83 far 0 76 0 - 7.9-12.1 HD3 ARG 66 - QE MET 383 far 0 68 0 - 8.4-15.4 Violated in 20 structures by 2.74 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.07 A): 2 out of 14 assignments used, quality = 0.66: HA LYS 80 + QE MET 83 OK 43 100 50 86 2.0-7.6 730/8123=32...(10) HA LEU 84 + QE MET 83 OK 41 71 68 86 2.7-6.4 2.9/1647=32, 3.8/1636=30...(13) HA LEU 84 - QE MET 383 far 5 71 8 - 3.5-18.5 HA LYS 80 - QE MET 383 far 5 100 5 - 4.0-18.2 HD3 PRO 112 - QE MET 83 far 4 87 5 - 4.3-15.0 HA LEU 45 - QE MET 383 far 0 71 0 - 4.7-20.6 HA ARG 66 - QE MET 83 far 0 96 0 - 5.1-10.0 HD3 PRO 112 - QE MET 383 far 0 87 0 - 5.7-17.3 HA VAL 104 - QE MET 83 far 0 98 0 - 7.1-16.8 HA GLU 113 - QE MET 83 far 0 97 0 - 8.2-19.5 HA LEU 45 - QE MET 83 far 0 71 0 - 9.0-14.2 HA LEU 62 - QE MET 83 far 0 99 0 - 9.2-13.8 HA ARG 66 - QE MET 383 far 0 96 0 - 9.6-17.0 HA VAL 104 - QE MET 383 far 0 98 0 - 9.7-21.6 Violated in 17 structures by 0.52 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.10 A): 1 out of 9 assignments used, quality = 0.72: H LEU 73 + QE MET 83 OK 72 81 93 96 3.2-5.7 106/2937=45, 4.8/1635=40...(10) H GLU 41 - QE MET 383 far 7 99 8 - 4.8-14.7 H ARG 70 - QE MET 83 far 7 98 8 - 3.7-8.3 H GLU 41 - QE MET 83 far 2 99 3 - 5.0-14.3 H ALA 115 - QE MET 83 far 0 73 0 - 7.8-18.2 H VAL 104 - QE MET 83 far 0 100 0 - 8.5-17.9 H ALA 115 - QE MET 383 far 0 73 0 - 8.7-18.7 H LEU 73 - QE MET 383 far 0 81 0 - 9.9-17.4 H ARG 70 - QE MET 383 far 0 98 0 - 10.0-16.6 Violated in 13 structures by 0.37 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 4 assignments used, quality = 0.99: HA MET 83 + QE MET 83 OK 99 100 100 100 1.6-4.1 3.0/8124=61, 3.0/1648=57...(13) HA MET 83 - QE MET 383 far 0 100 0 - 5.3-17.0 HD2 PRO 109 - QE MET 383 far 0 100 0 - 5.9-18.5 HD2 PRO 109 - QE MET 83 far 0 100 0 - 6.8-17.0 Violated in 9 structures by 0.10 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.16 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 - HA GLU 60 far 0 76 0 - 6.1-7.4 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.9-10.5 Violated in 20 structures by 2.49 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.03 A): 0 out of 5 assignments used, quality = 0.00: H ALA 55 - HA GLU 360 far 0 85 0 - 6.8-61.1 H GLU 53 - HA GLU 60 far 0 60 0 - 7.7-8.9 H ALA 55 - HA GLU 60 far 0 85 0 - 9.0-10.8 H GLU 54 - HA GLU 360 far 0 87 0 - 9.4-59.8 H ARG 44 - HA GLU 67 far 0 91 0 - 9.7-14.0 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 9 assignments used, quality = 0.98: HZ PHE 92 + QB ALA 116 OK 84 93 90 100 2.7-16.7 176=84, 117/2.1=72...(15) HE22 GLN 59 + QB ALA 116 OK 84 99 85 100 1.6-21.6 856=97, 1.7/850=76...(20) QD PHE 92 + QB ALA 116 OK 28 96 30 99 4.3-14.7 2.2/162=60, 147/1618=49...(15) HE22 GLN 59 - QB ALA 416 far 15 99 15 - 1.9-32.4 HZ PHE 92 - QB ALA 416 far 9 93 10 - 3.7-29.7 QD PHE 92 - QB ALA 416 far 5 96 5 - 4.0-14.4 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 5.7-10.9 H LEU 96 - QB ALA 116 far 0 60 0 - 8.3-16.2 H LEU 96 - QB ALA 416 far 0 60 0 - 9.0-32.7 Violated in 3 structures by 0.94 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 = 0.97: H GLN 59 + QB ALA 116 OK 85 100 85 100 2.0-21.6 840=61, 837/8137=49...(19) H ALA 116 + QB ALA 116 OK 81 81 100 100 2.0-2.2 3.0=100 H GLN 59 - QB ALA 416 far 15 100 15 - 2.6-32.4 H LEU 89 - QB ALA 416 far 0 76 0 - 6.1-27.7 H LEU 89 - QB ALA 116 far 0 76 0 - 7.5-16.1 H GLN 101 - QB ALA 116 far 0 96 0 - 8.0-13.8 H GLY 127 - QB ALA 116 far 0 100 0 - 8.4-18.3 H ALA 116 - QB ALA 416 far 0 81 0 - 8.5-29.2 H LEU 68 - QB ALA 116 far 0 63 0 - 9.1-21.9 H GLN 101 - QB ALA 416 far 0 96 0 - 9.7-32.8 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 21 assignments used, quality = 0.84: QB GLN 59 + QB ALA 116 OK 79 98 85 95 1.7-21.3 2.5/1622=47, 837/840=33...(14) HB2 PRO 112 + QB ALA 116 OK 22 81 35 78 3.9-6.7 8210/1618=35...(10) QB GLN 59 - QB ALA 416 far 15 98 15 - 2.4-18.3 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.0-5.6 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.6-7.1 QB GLU 114 - QB ALA 416 far 0 100 0 - 5.6-14.3 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 6.3-25.3 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.3-8.3 HB2 GLU 60 - QB ALA 416 far 0 99 0 - 6.7-31.9 QB GLU 67 - QB ALA 116 far 0 100 0 - 6.8-22.2 QB GLU 85 - QB ALA 116 far 0 100 0 - 6.8-12.9 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 7.6-14.9 QB GLU 85 - QB ALA 416 far 0 100 0 - 7.7-13.6 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 8.5-34.1 QB PRO 75 - QB ALA 416 far 0 57 0 - 8.6-09.8 QB GLN 105 - QB ALA 116 far 0 73 0 - 8.7-11.8 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 9.3-23.9 QG GLU 90 - QB ALA 116 far 0 81 0 - 9.5-14.1 QG GLU 90 - QB ALA 416 far 0 81 0 - 9.6-14.5 QB GLU 67 - QB ALA 416 far 0 100 0 - 9.6-11.6 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 9.9-25.9 Violated in 13 structures by 0.34 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 116 far 0 99 0 - 6.1-24.4 HG3 GLU 60 - QB ALA 416 far 0 99 0 - 7.0-31.8 QG GLU 99 - QB ALA 116 far 0 78 0 - 8.0-14.3 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 8.4-14.6 HG2 GLU 76 - QB ALA 116 far 0 65 0 - 9.4-26.4 HG2 GLU 67 - QB ALA 116 far 0 93 0 - 9.4-24.7 HG2 GLU 67 - QB ALA 416 far 0 93 0 - 9.5-24.2 Violated in 20 structures by 3.74 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 1 out of 7 assignments used, quality = 0.64: HB3 LEU 62 + QB ALA 116 OK 64 76 85 98 3.5-20.3 3.2/1619=62, 3.2/1618=56...(18) HB3 LEU 62 - QB ALA 416 far 11 76 15 - 3.7-27.3 HB3 LEU 89 - QB ALA 416 far 0 100 0 - 6.2-28.9 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 6.7-19.3 HB3 LEU 65 - QB ALA 416 far 0 96 0 - 6.7-24.4 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 7.4-14.5 HB3 LEU 86 - QB ALA 116 far 0 100 0 - 9.9-16.1 Violated in 17 structures by 2.75 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 2.99 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QB ALA 116 far 0 93 0 - 5.0-13.1 QD1 LEU 96 - QB ALA 416 far 0 93 0 - 6.1-08.8 Violated in 20 structures by 2.93 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 11 assignments used, quality = 0.50: HB2 GLU 53 + QB ALA 61 OK 35 97 43 85 2.3-6.1 2.5/1607=59...(4) HB2 LEU 65 + QB ALA 61 OK 23 89 28 93 4.1-6.6 3.2/1598=63, 3.2/1597=50...(7) HB2 GLU 53 - QB ALA 361 far 0 97 0 - 6.5-34.6 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 7.0-11.8 HB3 PRO 98 - QB ALA 61 far 0 71 0 - 7.4-15.5 HB VAL 104 - QB ALA 61 far 0 100 0 - 7.9-11.0 QB ARG 70 - QB ALA 61 far 0 92 0 - 8.9-11.7 HG LEU 118 - QB ALA 61 far 0 60 0 - 9.0-17.2 QB ARG 123 - QB ALA 61 far 0 97 0 - 9.0-20.3 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.4-29.6 HG LEU 122 - QB ALA 61 far 0 60 0 - 9.6-19.3 Violated in 20 structures by 0.86 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.35 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 100 - QB ALA 61 far 2 85 3 - 5.8-12.8 HG13 ILE 100 - QB ALA 361 far 0 85 0 - 7.2-33.9 Violated in 20 structures by 4.64 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.93: HG LEU 65 + QB ALA 61 OK 89 99 90 100 2.5-6.4 2.1/1598=81, 2.1/1597=63...(9) QG2 VAL 119 + QB ALA 61 OK 39 100 40 98 5.0-15.6 238/233=70, 250/244=67...(8) QG2 VAL 119 - QB ALA 361 far 2 100 3 - 5.7-09.8 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 5.9-9.4 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.8-13.7 Violated in 10 structures by 0.28 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.95 A): 0 out of 1 assignment used, quality = 0.00: H ALA 102 - QB ALA 61 far 0 99 0 - 8.5-13.3 Violated in 20 structures by 7.84 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.1-2.3 3.1=100 H GLU 114 - QB ALA 361 far 0 83 0 - 8.7-25.7 H GLU 114 - QB ALA 61 far 0 83 0 - 8.9-22.1 H ALA 61 - QB ALA 361 far 0 83 0 - 9.4-29.5 H LEU 118 - QB ALA 61 far 0 73 0 - 9.4-18.1 H LEU 118 - QB ALA 361 far 0 73 0 - 9.7-30.2 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 4 assignments used, quality = 0.79: HB THR 56 + QB ALA 55 OK 79 83 100 95 3.9-5.2 3.0/2106=51, 4.0/1707=51...(6) HB THR 56 - QB ALA 355 far 0 83 0 - 6.7-34.9 HA ALA 61 - QB ALA 55 far 0 99 0 - 6.7-7.9 HA ALA 61 - QB ALA 355 far 0 99 0 - 7.7-33.1 Violated in 20 structures by 1.19 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.0-4.4 826=90, 2124/2.1=68...(10) HE21 GLN 59 - QB ALA 355 far 4 87 5 - 5.4-36.5 H GLY 57 - QB ALA 355 far 0 90 0 - 6.7-37.9 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 7.3-12.3 H ALA 95 - QB ALA 355 far 0 93 0 - 8.6-38.1 Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 48 - HA ARG 66 far 0 42 0 - 7.3-12.3 HB2 ASP 120 - HA GLU 113 far 0 86 0 - 8.4-10.8 Violated in 20 structures by 3.85 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 - HA ARG 66 far 5 36 15 - 4.7-8.0 QD1 LEU 96 - HA GLU 113 far 0 100 0 - 6.9-17.2 QD1 LEU 96 - HA ARG 66 far 0 56 0 - 7.7-18.6 QD1 LEU 96 - HA GLU 413 far 0 100 0 - 9.0-28.0 Violated in 20 structures by 2.26 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.15 A): 3 out of 9 assignments used, quality = 0.91: QD2 LEU 62 + HA GLU 113 OK 79 99 80 100 1.6-19.7 2.1/3837=77...(28) QD1 LEU 73 + HA ARG 66 OK 39 51 93 83 3.0-5.8 8279=31, 3148/3844=29...(17) QD2 LEU 62 + HA ARG 66 OK 31 55 58 99 3.5-7.4 ~8302=47, 8209/2.5=33...(27) QD2 LEU 62 - HA GLU 413 far 15 99 15 - 3.6-23.8 HB3 ARG 44 - HA ARG 66 far 0 56 0 - 6.1-12.9 QD1 LEU 73 - HA GLU 113 far 0 96 0 - 6.4-19.2 QD1 LEU 73 - HA ARG 366 far 0 51 0 - 9.5-17.3 QD1 LEU 73 - HA GLU 413 far 0 96 0 - 9.9-19.8 Violated in 5 structures by 0.16 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.38 A): 2 out of 9 assignments used, quality = 0.59: H CYS 69 + HA ARG 66 OK 44 47 100 95 2.8-3.8 8235/3844=67...(9) H LEU 65 + HA ARG 66 OK 26 33 100 80 4.9-5.6 203=30, 4.0/2355=23...(9) H GLU 60 - HA GLU 413 far 3 70 5 - 4.9-54.9 H GLU 60 - HA GLU 113 far 2 70 3 - 5.7-30.4 H LEU 65 - HA GLU 113 far 0 70 0 - 6.0-27.4 H LEU 65 - HA GLU 413 far 0 70 0 - 6.8-46.6 H CYS 69 - HA GLU 113 far 0 91 0 - 7.3-25.7 HE ARG 44 - HA ARG 66 far 0 27 0 - 7.6-14.7 H GLN 105 - HA GLU 113 far 0 67 0 - 9.9-14.4 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 8 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 99 1.9-5.2 ~2779=59, 2.5/1731=55...(10) HG3 GLU 85 - QG2 VAL 77 far 12 99 13 - 1.8-14.5 HG3 GLU 85 - QG2 VAL 377 far 10 99 10 - 3.7-19.4 HG2 PRO 40 - QG2 VAL 77 far 8 100 8 - 5.3-21.1 HG3 GLU 114 - QG2 VAL 77 far 0 100 0 - 6.8-26.8 HB2 LEU 89 - QG2 VAL 377 far 0 100 0 - 7.0-19.1 HG3 GLU 114 - QG2 VAL 377 far 0 100 0 - 7.7-26.0 HB2 LEU 89 - QG2 VAL 77 far 0 100 0 - 7.9-17.3 Violated in 11 structures by 0.19 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.4-2.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 - QB ALA 395 far 0 94 0 - 7.9-38.9 Violated in 20 structures by 63.97 A. Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.97 A): 2 out of 8 assignments used, quality = 0.96: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.2-2.7 3.0=100 HE21 GLN 101 + QB ALA 95 OK 36 81 53 86 4.1-8.1 1.7/1720=39, ~447=25...(11) H GLY 57 - QB ALA 95 far 5 90 5 - 5.2-9.2 HE21 GLN 101 - QB ALA 395 far 2 81 3 - 4.3-38.6 H GLY 57 - QB ALA 395 far 0 90 0 - 5.7-36.2 H ALA 95 - QB ALA 395 far 0 93 0 - 6.3-36.9 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 8.4-12.2 HE21 GLN 59 - QB ALA 395 far 0 87 0 - 8.8-33.2 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 = 0.99: HA TYR 52 + QB ALA 95 OK 99 100 100 99 3.1-4.0 2.5/1713=70, 2.9/1727=64...(8) HD2 PRO 58 - QB ALA 95 far 5 97 5 - 4.5-9.3 HD2 PRO 58 - QB ALA 395 far 0 97 0 - 5.5-36.1 HA TYR 52 - QB ALA 395 far 0 100 0 - 5.6-34.8 HA ALA 102 - QB ALA 395 far 0 57 0 - 5.9-36.8 HA ALA 102 - QB ALA 95 far 0 57 0 - 7.8-12.6 HA GLN 64 - QB ALA 95 far 0 87 0 - 8.7-12.4 HA ALA 63 - QB ALA 95 far 0 100 0 - 9.1-12.5 HA GLU 85 - QB ALA 395 far 0 60 0 - 9.5-33.2 HA GLU 85 - QB ALA 95 far 0 60 0 - 9.5-15.5 Violated in 1 structures by 0.01 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.37 A): 2 out of 12 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 3.8-5.0 3.5/1111=79, 4.8=74...(13) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.0-4.9 3.5/1111=79, 4.8=74...(13) HA LEU 62 - QB ALA 95 far 5 100 5 - 5.1-8.9 HA3 GLY 94 - QB ALA 395 far 0 100 0 - 6.5-38.4 HA2 GLY 94 - QB ALA 395 far 0 65 0 - 7.2-37.3 HA VAL 104 - QB ALA 95 far 0 94 0 - 7.3-12.5 HA ARG 66 - QB ALA 95 far 0 90 0 - 7.7-12.5 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 7.7-27.3 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 8.3-18.5 HA GLU 113 - QB ALA 395 far 0 93 0 - 8.4-29.1 HA VAL 104 - QB ALA 395 far 0 94 0 - 8.8-32.2 HA GLU 113 - QB ALA 95 far 0 93 0 - 10.0-20.6 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 10 assignments used, quality = 0.67: QD1 LEU 65 + QB ALA 95 OK 67 97 70 99 2.4-6.2 2.1/1711=69, 284/278=64...(11) QD2 LEU 89 - QB ALA 395 far 2 65 3 - 4.9-13.9 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 5.9-9.3 QD1 LEU 87 - QB ALA 395 far 0 71 0 - 5.9-08.0 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 6.7-11.5 HG LEU 73 - QB ALA 95 far 0 65 0 - 8.3-16.5 QD1 LEU 65 - QB ALA 395 far 0 97 0 - 8.5-08.9 QD1 LEU 84 - QB ALA 395 far 0 71 0 - 9.6-06.2 QD1 LEU 84 - QB ALA 95 far 0 71 0 - 9.9-16.7 Violated in 19 structures by 1.22 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 65 + QB ALA 95 OK 94 99 95 100 2.2-6.2 2.1/1712=88, 281/278=80...(12) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 9.1-08.9 HG2 ARG 44 - QB ALA 395 far 0 96 0 - 9.8-28.7 HG2 ARG 44 - QB ALA 95 far 0 96 0 - 10.0-15.1 Violated in 15 structures by 0.55 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 - QB ALA 95 far 5 92 5 - 5.7-9.1 Violated in 20 structures by 3.93 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 0 out of 15 assignments used, quality = 0.00: HB3 GLN 101 - QB ALA 95 far 15 100 15 - 5.4-8.9 HB2 GLU 53 - QB ALA 95 lone 7 73 63 15 4.1-7.9 8142/3310=11, 4.6/722=4 HB2 LEU 65 - QB ALA 95 far 5 100 5 - 4.7-9.2 HB3 GLU 125 - QB ALA 395 far 5 93 5 - 5.8-36.5 HB2 LEU 93 - QB ALA 95 far 4 85 5 - 5.7-7.4 HB VAL 104 - QB ALA 95 far 2 90 3 - 5.7-10.8 HB2 GLU 53 - QB ALA 395 far 2 73 3 - 5.6-38.0 HB2 LEU 93 - QB ALA 395 far 0 85 0 - 6.4-35.7 QB ARG 123 - QB ALA 395 far 0 73 0 - 7.1-25.3 HB3 GLN 101 - QB ALA 395 far 0 100 0 - 7.9-37.8 QB ARG 123 - QB ALA 95 far 0 73 0 - 8.1-17.5 QB ARG 46 - QB ALA 95 far 0 71 0 - 8.1-12.4 HB VAL 104 - QB ALA 395 far 0 90 0 - 8.8-32.7 QB ARG 70 - QB ALA 95 far 0 60 0 - 9.0-14.3 HG LEU 122 - QB ALA 395 far 0 92 0 - 9.2-38.7 Violated in 19 structures by 0.55 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.50 A): 0 out of 11 assignments used, quality = 0.00: QG GLU 125 - QB ALA 395 far 4 73 5 - 4.1-21.3 HB VAL 88 - QB ALA 95 far 0 100 0 - 6.5-10.8 HB VAL 88 - QB ALA 395 far 0 100 0 - 7.3-32.7 QB GLN 107 - QB ALA 395 far 0 60 0 - 7.5-14.6 HG3 GLU 60 - QB ALA 95 far 0 68 0 - 7.8-10.3 HG2 GLU 41 - QB ALA 395 far 0 96 0 - 8.0-25.5 HB2 LEU 87 - QB ALA 395 far 0 100 0 - 8.3-28.9 QG GLU 99 - QB ALA 95 far 0 97 0 - 8.3-11.5 QG GLU 99 - QB ALA 395 far 0 97 0 - 8.6-25.0 QB GLN 107 - QB ALA 95 far 0 60 0 - 9.0-16.1 HB2 LEU 87 - QB ALA 95 far 0 100 0 - 9.1-14.3 Violated in 19 structures by 2.20 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.63 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 - QB ALA 395 far 0 100 0 - 5.7-35.7 HG2 GLN 64 - QB ALA 95 far 0 99 0 - 7.2-10.0 HB3 ASP 120 - QB ALA 95 far 0 100 0 - 8.8-20.1 HA ARG 44 - QB ALA 95 far 0 94 0 - 9.1-14.0 Violated in 20 structures by 3.91 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.94: HB3 HIS 51 + QB ALA 95 OK 94 99 100 96 1.8-3.9 3.0/1718=58, 2046=44...(7) QD ARG 48 - QB ALA 95 far 0 71 0 - 5.8-10.1 HB3 HIS 51 - QB ALA 395 far 0 99 0 - 7.2-36.6 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 7.4-10.1 Violated in 2 structures by 0.03 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.97: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.2 3.2=100 QD1 LEU 93 + QD2 LEU 96 OK 83 100 85 98 3.5-7.9 ~3318=66, 877/3260=46...(11) HB3 LEU 96 - QD2 LEU 396 far 8 84 10 - 2.4-38.4 QD1 LEU 118 - QD2 LEU 96 poor 6 99 25 25 4.4-12.0 1313/1315=18, 3919/183=4...(4) QD2 LEU 118 - QD2 LEU 96 far 5 73 8 - 5.4-13.4 QD1 LEU 93 - QD2 LEU 396 far 5 100 5 - 3.5-13.2 QD2 LEU 118 - QD2 LEU 396 far 0 73 0 - 6.3-11.2 QD1 LEU 118 - QD2 LEU 396 far 0 99 0 - 6.4-10.4 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 19 assignments used, quality = 0.99: HG3 PRO 97 + QD2 LEU 96 OK 95 95 100 100 1.7-4.5 2.3/1751=83, 2.3/3327=77...(18) HB3 PRO 58 + QD2 LEU 96 OK 70 94 75 100 2.2-10.3 2140/1753=57, 170/183=55...(19) HG3 PRO 97 - QD2 LEU 396 far 12 95 13 - 3.0-40.3 HG3 PRO 98 - QD2 LEU 96 lone 7 93 38 19 5.4-9.2 2.3/8181=8, 3410=6, 3418/284=6 QB GLN 105 - QD2 LEU 96 far 5 99 5 - 5.7-9.7 HB3 PRO 58 - QD2 LEU 396 far 5 94 5 - 4.1-36.5 QB GLN 105 - QD2 LEU 396 far 2 99 3 - 5.3-19.9 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 6.2-31.0 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 6.2-15.8 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 7.1-17.0 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 7.2-11.7 QB GLN 59 - QD2 LEU 396 far 0 78 0 - 7.5-17.7 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 7.6-44.9 HB2 GLU 125 - QD2 LEU 396 far 0 60 0 - 8.6-38.0 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.8-16.6 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 9.4-14.3 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 9.5-30.9 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 9.6-18.0 HG3 PRO 40 - QD2 LEU 396 far 0 75 0 - 9.7-25.5 Violated in 1 structures by 0.05 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 2.6-5.1 2.3/252=86, 2060=68...(12) QB TYR 52 - QD2 LEU 396 far 9 93 10 - 2.9-21.8 Violated in 13 structures by 0.42 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.14 A): 1 out of 10 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.4-3.6 4.1=100 HA LEU 96 - QD2 LEU 396 far 5 98 5 - 3.5-39.6 HA GLU 90 - QD2 LEU 96 far 2 82 3 - 5.3-10.5 HA GLU 90 - QD2 LEU 396 far 0 82 0 - 7.4-36.6 HA GLU 85 - QD2 LEU 96 far 0 90 0 - 7.7-14.4 HA2 GLY 39 - QD2 LEU 396 far 0 99 0 - 8.9-23.8 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 9.4-18.0 HA GLU 85 - QD2 LEU 396 far 0 90 0 - 9.4-34.3 HA ALA 42 - QD2 LEU 396 far 0 100 0 - 9.8-28.5 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 9.9-29.3 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 21 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...(30) HD3 PRO 58 + QD2 LEU 96 OK 26 98 28 96 4.6-9.3 2156/1753=61...(11) HA3 GLY 94 + QD2 LEU 96 OK 23 84 28 98 3.7-7.5 3.5/1112=53, 4.8/3311=45...(13) HD3 PRO 98 - QD2 LEU 96 poor 20 62 58 56 4.2-7.6 2731/3472=22...(7) HD2 PRO 97 - QD2 LEU 396 far 7 96 8 - 2.0-40.4 HD3 PRO 58 - QD2 LEU 396 far 5 98 5 - 4.5-36.7 HA3 GLY 94 - QD2 LEU 396 far 4 84 5 - 4.2-39.3 HA GLU 54 - QD2 LEU 396 far 4 73 5 - 4.4-40.3 HA GLU 54 - QD2 LEU 96 far 2 73 3 - 5.8-9.4 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.5-13.6 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 6.6-13.0 HD3 PRO 98 - QD2 LEU 396 far 0 62 0 - 6.9-43.6 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 7.4-16.5 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 7.8-31.9 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 7.9-28.6 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 7.9-17.8 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 8.2-30.5 HA VAL 104 - QD2 LEU 396 far 0 97 0 - 8.5-33.5 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 8.9-12.8 HA GLU 81 - QD2 LEU 96 far 0 68 0 - 9.3-21.6 HA2 GLY 110 - QD2 LEU 96 far 0 95 0 - 9.9-20.0 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 13 assignments used, quality = 1.00: HG LEU 84 + QD2 LEU 73 OK 90 97 93 100 2.9-9.0 2.1/3067=86, 2993/2.1=85...(17) HG LEU 87 + QD2 LEU 73 OK 85 90 95 100 1.5-6.2 2.1/3134=87, 3132=83...(27) HG LEU 86 + QD2 LEU 73 OK 81 85 95 100 1.8-7.1 2.1/3068=91, 3066=84...(17) HG3 PRO 112 - QD2 LEU 73 poor 18 97 23 82 3.9-15.3 3747/2.1=24, ~3775=23...(10) HB3 ARG 74 - QD2 LEU 73 poor 11 68 35 47 5.0-6.9 4.1/1001=44, ~1937=2, ~1265=1 HG LEU 84 - QD2 LEU 373 far 7 97 8 - 3.2-19.1 HG LEU 87 - QD2 LEU 373 far 7 90 8 - 3.0-18.7 HG LEU 86 - QD2 LEU 373 far 4 85 5 - 1.7-19.6 HB3 GLU 41 - QD2 LEU 373 far 3 63 5 - 5.0-18.0 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 6.8-13.7 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 6.9-21.5 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 7.7-10.6 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 8.2-19.0 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 13 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.5-3.7 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 9 63 15 - 3.5-7.5 HD2 ARG 108 - QD2 LEU 73 poor 9 83 25 42 4.0-16.1 3655/4.9=40, 1734/8187=2 HD2 ARG 108 - QD2 LEU 373 far 6 83 8 - 3.5-20.5 HB2 PHE 47 - QD2 LEU 73 far 2 80 3 - 4.9-9.8 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 7.1-18.4 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 7.2-12.2 HB2 PHE 50 - QD2 LEU 73 far 0 96 0 - 8.0-12.8 QD ARG 103 - QD2 LEU 373 far 0 93 0 - 8.5-12.2 QD ARG 46 - QD2 LEU 373 far 0 97 0 - 8.7-03.5 HA LEU 73 - QD2 LEU 373 far 0 80 0 - 9.5-15.6 HD2 ARG 70 - QD2 LEU 373 far 0 63 0 - 9.7-19.9 HB2 PHE 50 - QD2 LEU 373 far 0 96 0 - 9.8-21.9 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 12 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 91 95 95 100 1.5-5.1 3133=89, 3115/2.1=86...(36) QD1 LEU 84 + QD2 LEU 73 OK 86 95 90 100 1.5-6.7 3067=92, 2997/2.1=78...(28) ?HB3 LEU 73 + QD2 LEU 73 OK 76 91 100 83 2.0-3.2 1918/2.1=26, 1901/3.2=22...(13) QD1 LEU 84 - QD2 LEU 373 far 10 95 10 - 1.6-98.1 QD1 LEU 87 - QD2 LEU 373 far 7 95 8 - 2.8-99.7 QD2 LEU 89 - QD2 LEU 73 far 0 94 0 - 5.2-11.1 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 5.8-9.1 QD2 LEU 89 - QD2 LEU 373 far 0 94 0 - 6.4-05.5 QD2 LEU 45 - QD2 LEU 73 far 0 83 0 - 7.0-12.5 QD2 LEU 45 - QD2 LEU 373 far 0 83 0 - 7.3-00.1 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 9.3-00.9 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 14 assignments used, quality = 0.97: QD2 LEU 86 + QD2 LEU 73 OK 88 95 93 100 1.5-6.0 2.1/3068=84...(17) ?HB3 LEU 73 + QD2 LEU 73 OK 72 97 100 75 2.0-3.2 224/227=60, 1004/4.9=20...(5) QG1 VAL 88 - QD2 LEU 73 poor 18 93 28 70 4.7-10.2 2998/2938=25, ~3148=22...(9) QG1 VAL 77 - QD2 LEU 73 far 17 96 18 - 3.2-10.3 QQG VAL 104 - QD2 LEU 73 far 10 66 15 - 5.1-10.8 QG2 VAL 77 - QD2 LEU 73 poor 8 92 25 35 1.8-9.4 1739/4.9=29, 1730/2937=6 QD2 LEU 86 - QD2 LEU 373 far 7 95 8 - 3.1-99.2 QG1 VAL 88 - QD2 LEU 373 far 5 93 5 - 5.0-01.1 QQG VAL 104 - QD2 LEU 373 far 0 66 0 - 6.3-91.0 QD2 LEU 118 - QD2 LEU 373 far 0 82 0 - 8.3-01.8 QD2 LEU 118 - QD2 LEU 73 far 0 82 0 - 8.4-14.1 QG1 VAL 77 - QD2 LEU 373 far 0 96 0 - 8.6-00.5 QG2 ILE 100 - QD2 LEU 73 far 0 97 0 - 8.9-15.4 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 15 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 1.7-17.3 2.3/2140=42, 2.3/2131=41...(21) HG2 PRO 97 + QG2 VAL 119 OK 26 100 35 76 1.8-11.8 243/250=37, 3411/1753=24...(8) HG2 PRO 58 - QG2 VAL 419 far 12 83 15 - 1.9-34.5 HG2 PRO 97 - QG2 VAL 419 far 5 100 5 - 2.6-38.0 QG GLU 54 - QG2 VAL 419 far 4 89 5 - 2.7-23.8 HB2 LEU 89 - QG2 VAL 419 far 2 92 3 - 4.7-31.8 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 5.3-20.0 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.5-11.8 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 6.7-11.9 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 6.9-13.0 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 7.1-11.9 HG3 GLU 85 - QG2 VAL 419 far 0 78 0 - 7.3-32.4 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 7.6-34.7 HG3 GLU 85 - QG2 VAL 119 far 0 78 0 - 9.0-16.0 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 = 0.83: QE TYR 52 + QG2 VAL 119 OK 83 98 85 100 1.9-15.2 238=96, 2.2/250=62...(19) QE TYR 52 - QG2 VAL 419 far 17 98 18 - 3.0-20.4 Violated in 8 structures by 1.50 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 3 assignments used, quality = 0.89: H LEU 118 + QG2 VAL 119 OK 89 92 100 96 3.1-5.9 8239/2.1=81, 531/3979=73...(5) H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.7-10.0 H GLU 85 - QG2 VAL 419 far 0 73 0 - 9.5-29.2 Violated in 10 structures by 0.66 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 1.6-3.4 4.3=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 6.5-36.7 H ALA 55 - QG2 VAL 119 far 0 98 0 - 7.5-22.3 H ASP 120 - QG2 VAL 419 far 0 100 0 - 9.6-34.5 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.30 A): 1 out of 7 assignments used, quality = 0.21: QD1 LEU 96 + QG1 VAL 88 OK 21 87 58 42 3.2-12.1 148/2760=14, 8292=9...(9) ?HB3 LEU 73 - QG1 VAL 77 far 4 73 5 - 4.6-11.2 ?HB3 LEU 73 - QG1 VAL 388 far 2 74 3 - 4.7-19.7 QD1 LEU 96 - QG1 VAL 388 far 0 87 0 - 7.5-08.2 QD1 LEU 96 - QG1 VAL 77 far 0 86 0 - 8.5-21.1 QD1 LEU 96 - QG1 VAL 377 far 0 86 0 - 9.2-99.3 Violated in 18 structures by 2.05 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 1 out of 15 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 1.9-2.2 3.2=100 HA PRO 109 - QG1 VAL 377 far 3 57 5 - 4.4-27.8 HA PRO 109 - QG1 VAL 77 far 3 57 5 - 4.5-29.7 HB2 SER 79 - QG1 VAL 77 far 2 94 3 - 4.1-9.7 HA SER 79 - QG1 VAL 77 far 2 94 3 - 4.9-8.1 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.0-14.0 HA VAL 77 - QG1 VAL 88 far 0 99 0 - 6.6-16.6 HA3 GLY 57 - QG1 VAL 88 far 0 98 0 - 6.8-19.1 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.0-22.6 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 7.4-18.8 HA PRO 109 - QG1 VAL 388 far 0 57 0 - 7.8-20.7 HA VAL 77 - QG1 VAL 388 far 0 99 0 - 8.9-18.1 HB2 SER 79 - QG1 VAL 88 far 0 95 0 - 9.1-15.9 HA SER 79 - QG1 VAL 88 far 0 95 0 - 9.2-16.2 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 9.8-19.0 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 poor 20 99 20 - 3.1-15.5 H CYS 69 - QG1 VAL 388 far 5 99 5 - 4.6-20.3 H GLN 105 - QG1 VAL 88 far 0 89 0 - 6.1-14.2 H GLN 105 - QG1 VAL 377 far 0 88 0 - 6.8-19.8 H GLY 39 - QG1 VAL 77 far 0 90 0 - 7.2-27.2 H GLU 60 - QG1 VAL 88 far 0 90 0 - 7.6-20.2 H GLN 105 - QG1 VAL 77 far 0 88 0 - 9.0-26.3 H CYS 69 - QG1 VAL 77 far 0 99 0 - 9.1-15.8 Violated in 19 structures by 1.53 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.01 A): 2 out of 14 assignments used, quality = 0.96: QD2 LEU 62 + QG1 VAL 88 OK 94 100 95 100 1.4-12.4 2262=71, 3.2/8197=29...(32) QD1 LEU 73 + QG1 VAL 88 OK 25 100 35 72 3.2-10.4 3148/2.1=21...(17) QD2 LEU 62 - QG1 VAL 388 far 5 100 5 - 3.4-04.7 QD1 LEU 73 - QG1 VAL 77 far 2 100 3 - 2.8-10.6 QD1 LEU 73 - QG1 VAL 388 far 0 100 0 - 4.6-00.5 HB3 ARG 44 - QG1 VAL 77 far 0 95 0 - 6.0-20.5 HB3 ARG 44 - QG1 VAL 88 far 0 94 0 - 6.5-13.1 QD2 LEU 62 - QG1 VAL 77 far 0 100 0 - 7.1-17.3 HB3 ARG 44 - QG1 VAL 377 far 0 95 0 - 9.0-16.2 QD1 LEU 73 - QG1 VAL 377 far 0 100 0 - 9.0-01.4 HB3 ARG 44 - QG1 VAL 388 far 0 94 0 - 9.8-24.0 Violated in 5 structures by 0.42 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.65 A): 1 out of 14 assignments used, quality = 0.82: HB3 LEU 62 + QG1 VAL 88 OK 82 99 90 93 2.4-16.9 3.2/2262=51, 3.2/2270=33...(13) HG3 GLN 91 - QG1 VAL 88 poor 18 62 45 63 2.3-6.6 295/8203=37...(3) HB3 LEU 89 - QG1 VAL 88 poor 17 67 25 - 3.6-6.1 ?HB3 LEU 73 - QG1 VAL 77 far 9 87 10 - 4.6-11.2 HB3 LEU 62 - QG1 VAL 388 far 5 99 5 - 4.4-24.0 ?HB3 LEU 73 - QG1 VAL 388 far 2 86 3 - 4.7-19.7 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 6.9-16.4 HB3 LEU 89 - QG1 VAL 377 far 0 68 0 - 7.0-17.4 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 8.0-28.3 HB3 LEU 89 - QG1 VAL 77 far 0 68 0 - 8.4-17.4 HB3 LEU 62 - QG1 VAL 77 far 0 99 0 - 8.9-18.8 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 9.5-06.5 HG3 GLN 91 - QG1 VAL 388 far 0 62 0 - 9.8-26.2 Violated in 12 structures by 1.15 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.71 A): 1 out of 14 assignments used, quality = 0.69: QG ARG 66 + QG1 VAL 88 OK 69 84 83 100 1.6-16.7 2.1/3147=81, 8230/2.1=68...(22) ?HB3 LEU 73 - QG1 VAL 77 far 5 52 10 - 4.6-11.2 QG ARG 74 - QG1 VAL 388 far 5 93 5 - 4.1-06.1 QG ARG 66 - QG1 VAL 388 far 4 84 5 - 4.4-08.6 QG ARG 74 - QG1 VAL 77 lone 4 93 63 6 3.4-9.5 ~2775=6 HB2 LEU 96 - QG1 VAL 88 far 3 62 5 - 4.4-12.7 ?HB3 LEU 73 - QG1 VAL 388 far 3 52 5 - 4.7-19.7 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 5.2-17.4 QB ALA 63 - QG1 VAL 388 far 0 75 0 - 7.0-01.6 HG12 ILE 100 - QG1 VAL 88 far 0 99 0 - 7.2-13.8 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 7.7-14.4 QG ARG 66 - QG1 VAL 77 far 0 85 0 - 8.1-14.2 HB2 LEU 96 - QG1 VAL 388 far 0 62 0 - 9.9-30.8 Violated in 15 structures by 1.41 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.35 A): 1 out of 15 assignments used, quality = 0.86: QB ARG 66 + QG1 VAL 88 OK 86 91 95 100 2.2-15.4 2426=60, 2.1/8198=54...(28) QB ALA 61 - QG1 VAL 88 poor 20 88 23 - 4.2-13.4 QB ARG 66 - QG1 VAL 388 far 5 91 5 - 2.8-08.2 HB2 LYS 80 - QG1 VAL 77 far 2 100 3 - 3.1-11.5 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 5.3-13.0 HB3 PRO 109 - QG1 VAL 77 far 0 97 0 - 6.1-28.4 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 6.4-06.7 HB3 PRO 109 - QG1 VAL 377 far 0 97 0 - 6.7-26.6 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 6.8-18.5 QB ARG 66 - QG1 VAL 77 far 0 92 0 - 6.9-12.9 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 7.5-14.7 HB3 PRO 109 - QG1 VAL 388 far 0 97 0 - 8.0-22.2 HB2 LYS 80 - QG1 VAL 377 far 0 100 0 - 8.7-19.3 HG LEU 96 - QG1 VAL 388 far 0 100 0 - 9.4-31.6 HB2 LYS 80 - QG1 VAL 388 far 0 100 0 - 10.0-25.2 Violated in 16 structures by 1.03 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 2 out of 26 assignments used, quality = 0.96: HG3 GLU 76 + QG1 VAL 77 OK 90 98 98 94 2.0-5.0 2753=41, 2753/2.1=32...(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 13 65 20 - 4.3-6.8 QB GLN 107 - QG1 VAL 77 far 7 99 8 - 3.3-25.1 QB GLN 107 - QG1 VAL 377 far 5 99 5 - 3.8-11.8 HG2 PRO 40 - QG1 VAL 77 far 3 68 5 - 2.7-23.4 QB GLN 107 - QG1 VAL 88 far 2 99 3 - 5.0-13.4 HB2 GLN 64 - QG1 VAL 88 far 2 97 3 - 4.9-17.6 HG3 GLU 114 - QG1 VAL 77 far 0 76 0 - 5.3-29.3 HB VAL 88 - QG1 VAL 377 far 0 57 0 - 6.0-18.0 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 6.0-26.8 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.7-21.4 HB2 LEU 89 - QG1 VAL 377 far 0 65 0 - 7.2-17.3 HB2 LEU 89 - QG1 VAL 77 far 0 65 0 - 7.4-17.8 HB VAL 88 - QG1 VAL 77 far 0 57 0 - 7.5-16.5 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 7.5-24.5 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 7.6-16.7 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 7.9-21.5 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 7.9-28.2 HG3 GLU 114 - QG1 VAL 377 far 0 76 0 - 8.2-27.8 HG2 PRO 97 - QG1 VAL 88 far 0 98 0 - 8.6-13.9 HG3 GLU 76 - QG1 VAL 88 far 0 98 0 - 8.6-16.5 HB VAL 119 - QG1 VAL 388 far 0 75 0 - 8.9-30.6 HB2 PRO 38 - QG1 VAL 77 far 0 68 0 - 9.8-30.5 QG GLU 54 - QG1 VAL 388 far 0 59 0 - 9.8-20.6 QG GLU 54 - QG1 VAL 88 far 0 59 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.49: HD3 ARG 108 + QG1 VAL 77 OK 49 100 50 99 2.0-29.4 1733/2.1=74, ~1734=47...(11) HD3 ARG 108 - QG1 VAL 377 far 17 100 18 - 4.2-26.4 HD3 ARG 108 - QG1 VAL 88 far 5 100 5 - 4.7-17.6 HA CYS 69 - QG1 VAL 88 far 3 70 5 - 4.2-14.6 HD3 ARG 70 - QG1 VAL 388 far 2 75 3 - 5.3-19.5 HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 5.6-12.9 HA CYS 69 - QG1 VAL 388 far 0 70 0 - 5.8-19.3 HD3 ARG 70 - QG1 VAL 88 far 0 75 0 - 6.3-17.7 HA CYS 69 - QG1 VAL 77 far 0 71 0 - 7.4-15.5 Violated in 16 structures by 4.25 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.24 A): 3 out of 29 assignments used, quality = 1.00: HA ARG 66 + QG1 VAL 88 OK 95 100 95 100 1.6-16.0 3844/2.1=61, 2.5/3147=59...(36) HD3 PRO 112 + QG1 VAL 88 OK 83 99 85 99 1.6-17.0 2.3/3777=52, 3.0/3796=40...(24) HA LEU 62 + QG1 VAL 88 OK 76 86 95 93 2.0-16.0 3.0/8197=36, 4.0/2262=31...(19) HD3 PRO 112 - QG1 VAL 388 far 10 99 10 - 2.4-21.7 HA ARG 66 - QG1 VAL 388 far 5 100 5 - 2.5-21.7 HA LEU 62 - QG1 VAL 388 far 4 86 5 - 4.5-25.1 HA2 GLY 110 - QG1 VAL 77 far 4 83 5 - 2.0-30.4 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 4.9-20.5 HA2 GLY 110 - QG1 VAL 377 far 0 83 0 - 5.2-28.7 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 5.4-9.5 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 5.4-23.6 HA VAL 104 - QG1 VAL 88 far 0 100 0 - 6.0-12.6 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 6.0-21.0 HA GLU 113 - QG1 VAL 77 far 0 100 0 - 6.4-26.5 HD3 PRO 112 - QG1 VAL 77 far 0 99 0 - 6.4-24.4 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 6.5-10.3 HD2 PRO 97 - QG1 VAL 88 far 0 84 0 - 7.1-12.9 HA LYS 80 - QG1 VAL 377 far 0 98 0 - 7.3-20.7 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 7.5-13.8 HD3 PRO 112 - QG1 VAL 377 far 0 99 0 - 7.7-22.9 HA3 GLY 94 - QG1 VAL 388 far 0 96 0 - 7.8-32.6 HA VAL 104 - QG1 VAL 77 far 0 100 0 - 7.9-24.2 HA2 GLY 110 - QG1 VAL 388 far 0 82 0 - 7.9-21.6 HA VAL 104 - QG1 VAL 377 far 0 100 0 - 8.0-22.5 HA ARG 66 - QG1 VAL 77 far 0 100 0 - 8.1-15.0 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 8.4-18.4 HA LYS 80 - QG1 VAL 388 far 0 98 0 - 9.2-23.5 HA3 GLY 94 - QG1 VAL 377 far 0 97 0 - 9.7-21.8 HA VAL 104 - QG1 VAL 388 far 0 100 0 - 9.9-26.6 Violated in 1 structures by 0.01 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.78 A): 1 out of 10 assignments used, quality = 0.92: HZ PHE 47 + QG1 VAL 88 OK 92 97 95 100 1.7-10.9 294/2.1=69, 293=64...(15) HD1 TRP 72 - QG1 VAL 77 far 12 95 13 - 2.7-15.2 H LEU 86 - QG1 VAL 377 far 5 100 5 - 4.6-16.9 HZ PHE 47 - QG1 VAL 388 far 5 97 5 - 3.5-24.4 H LEU 86 - QG1 VAL 88 far 0 100 0 - 5.9-8.0 H LEU 86 - QG1 VAL 388 far 0 100 0 - 6.4-25.2 H LEU 86 - QG1 VAL 77 far 0 100 0 - 6.8-14.0 HD1 TRP 72 - QG1 VAL 388 far 0 94 0 - 7.7-18.3 HD1 TRP 72 - QG1 VAL 88 far 0 94 0 - 8.0-14.7 HZ PHE 47 - QG1 VAL 77 far 0 97 0 - 8.3-16.6 Violated in 13 structures by 0.57 A. Peak 8204 from fc12no.peaks (7.32, 0.90, 21.81 ppm; 4.07 A): 0 out of 5 assignments used, quality = 0.00: QE PHE 50 - QG1 VAL 88 poor 16 70 23 - 3.0-14.7 H TRP 72 - QG1 VAL 77 far 3 60 5 - 5.3-14.0 H TRP 72 - QG1 VAL 388 far 0 59 0 - 6.8-17.6 QE PHE 50 - QG1 VAL 388 far 0 70 0 - 7.0-13.2 H TRP 72 - QG1 VAL 88 far 0 59 0 - 7.7-16.7 Violated in 19 structures by 1.56 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.12 A): 2 out of 10 assignments used, quality = 0.89: H GLU 90 + QG1 VAL 88 OK 85 94 100 91 3.7-5.5 404/4.2=49, 403/1159=46...(5) H ALA 63 + QG1 VAL 88 OK 29 99 30 96 4.7-18.9 176/886=45, 901/8197=44...(10) H ALA 63 - QG1 VAL 388 far 0 99 0 - 6.9-23.8 H GLU 90 - QG1 VAL 377 far 0 95 0 - 7.3-16.9 H HIS 51 - QG1 VAL 88 far 0 98 0 - 7.4-14.3 H ALA 117 - QG1 VAL 88 far 0 67 0 - 7.8-19.3 H GLU 90 - QG1 VAL 388 far 0 94 0 - 8.3-27.9 H ALA 117 - QG1 VAL 388 far 0 67 0 - 8.7-25.7 H ALA 117 - QG1 VAL 77 far 0 68 0 - 8.8-27.3 H HIS 51 - QG1 VAL 388 far 0 98 0 - 9.5-28.7 Violated in 17 structures by 0.62 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.26 A): 0 out of 8 assignments used, quality = 0.00: H LEU 84 - QG1 VAL 377 far 3 63 5 - 4.3-19.9 H LEU 84 - QG1 VAL 88 far 2 62 3 - 5.6-10.1 H GLY 106 - QG1 VAL 377 far 0 98 0 - 6.5-21.4 H LEU 84 - QG1 VAL 77 far 0 63 0 - 6.9-10.9 H GLY 106 - QG1 VAL 88 far 0 98 0 - 7.5-15.4 H LEU 84 - QG1 VAL 388 far 0 62 0 - 7.7-23.4 H GLY 106 - QG1 VAL 77 far 0 98 0 - 7.8-26.9 H ALA 102 - QG1 VAL 88 far 0 99 0 - 7.9-14.2 Violated in 19 structures by 1.94 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.55: QB ALA 116 + QD2 LEU 62 OK 55 64 85 100 1.8-15.0 1618=63, 1619/2.1=49...(31) QB ALA 116 - QD2 LEU 362 far 10 64 15 - 3.4-05.6 HG3 GLN 91 - QD2 LEU 62 far 5 99 5 - 4.2-9.9 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 5.0-7.9 HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 5.3-26.3 HB2 LEU 73 - QD2 LEU 62 far 0 87 0 - 7.9-13.9 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 9.5-06.7 Violated in 16 structures by 1.89 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.60 A): 2 out of 9 assignments used, quality = 0.96: QB ALA 61 + QD2 LEU 62 OK 85 86 100 100 2.4-4.5 8145/8215=48, 1595=45...(21) QB ARG 66 + QD2 LEU 62 OK 75 92 85 96 2.2-6.1 8302/2.1=51...(18) HG LEU 96 - QD2 LEU 62 poor 8 100 23 37 4.1-11.9 3360/147=18...(4) HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 5.5-18.7 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 6.7-31.8 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 6.9-24.1 HB2 LEU 122 - QD2 LEU 62 far 0 64 0 - 8.7-16.3 HB2 LEU 122 - QD2 LEU 362 far 0 64 0 - 9.6-32.2 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 9.8-19.1 Violated in 3 structures by 0.01 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.49 A): 1 out of 18 assignments used, quality = 0.82: HB2 PRO 112 + QD2 LEU 62 OK 82 96 85 100 1.3-17.0 3752=67, 3792/2.1=53...(34) QB GLN 59 - QD2 LEU 62 far 15 100 15 - 3.9-6.2 HB2 PRO 112 - QD2 LEU 362 far 14 96 15 - 1.4-24.4 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.2-13.0 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 5.5-16.5 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 5.6-18.3 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 5.7-8.6 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 5.8-13.2 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 5.9-10.8 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 6.1-24.3 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 6.3-8.5 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 6.7-15.8 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 6.9-14.5 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 7.0-10.8 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 7.2-28.9 QB PRO 75 - QD2 LEU 62 far 0 84 0 - 8.0-16.1 QB PRO 75 - QD2 LEU 362 far 0 84 0 - 9.0-09.2 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 9.1-14.1 Violated in 4 structures by 1.90 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 3.1-20.7 3832/2.1=50, 3833=46...(15) HG3 GLN 59 - QD2 LEU 62 far 17 99 18 - 4.3-7.7 HG2 GLU 113 - QD2 LEU 362 far 14 96 15 - 4.4-23.3 HG3 GLN 64 - QD2 LEU 62 poor 13 64 20 - 4.7-8.2 QG GLN 107 - QD2 LEU 62 far 2 87 3 - 4.8-13.8 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 5.6-9.5 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 7.3-14.0 QG GLN 82 - QD2 LEU 362 far 0 96 0 - 8.3-11.6 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 8.7-15.4 QG GLN 107 - QD2 LEU 362 far 0 87 0 - 8.8-10.5 HG3 GLN 71 - QD2 LEU 62 far 0 99 0 - 9.6-13.8 Violated in 18 structures by 2.94 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.75: HB3 PHE 92 + QD2 LEU 62 OK 61 64 95 100 1.9-12.3 2.7/147=67, 1.8/3238=53...(18) HD3 ARG 66 + QD2 LEU 62 OK 35 92 45 85 2.2-6.9 ~8302=34, 3.3/8209=27...(13) HB3 PHE 92 - QD2 LEU 362 far 3 64 5 - 2.5-26.8 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.4-11.3 Violated in 1 structures by 0.15 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.44 A): 2 out of 20 assignments used, quality = 0.71: HD3 PRO 112 + QD2 LEU 62 OK 48 81 60 98 2.7-17.1 3.0/8210=52, 2.3/3747=33...(22) HA GLU 113 + QD2 LEU 62 OK 45 62 75 97 1.6-19.7 3837/2.1=34, 4.0/8211=33...(21) HA ARG 66 - QD2 LEU 62 poor 20 67 33 90 3.5-7.4 ~8302=31, 2.5/8209=25...(23) HD3 PRO 112 - QD2 LEU 362 far 12 81 15 - 4.5-21.9 HA GLU 113 - QD2 LEU 362 far 9 62 15 - 3.6-23.8 HD3 PRO 58 - QD2 LEU 62 far 5 96 5 - 4.5-7.5 HA VAL 104 - QD2 LEU 62 far 1 59 3 - 4.7-12.8 HD2 PRO 97 - QD2 LEU 62 far 0 98 0 - 5.8-11.1 HA VAL 104 - QD2 LEU 362 far 0 59 0 - 6.4-26.9 HA2 GLY 110 - QD2 LEU 62 far 0 98 0 - 6.4-21.2 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 7.1-10.0 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 7.3-10.8 HA GLU 54 - QD2 LEU 362 far 0 99 0 - 8.0-33.6 HA2 GLY 110 - QD2 LEU 362 far 0 98 0 - 8.5-24.0 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 8.8-18.2 HD2 PRO 97 - QD2 LEU 362 far 0 98 0 - 8.8-33.8 HD3 PRO 58 - QD2 LEU 362 far 0 96 0 - 9.0-30.0 HA GLU 81 - QD2 LEU 362 far 0 98 0 - 9.3-26.9 HD3 PRO 98 - QD2 LEU 62 far 0 97 0 - 9.3-13.4 QA GLY 128 - QD2 LEU 62 far 0 95 0 - 9.9-22.4 Violated in 12 structures by 1.88 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 3 out of 14 assignments used, quality = 0.96: HA GLN 59 + QD2 LEU 62 OK 83 93 90 99 2.9-5.3 2196/2.1=48...(23) HA ALA 116 + QD2 LEU 62 OK 72 86 85 99 2.2-16.6 2.1/8208=65, ~1619=39...(23) HA LEU 89 + QD2 LEU 62 OK 21 98 28 76 1.9-12.8 3177=37, 3168/3238=25...(7) HA ALA 116 - QD2 LEU 362 far 13 86 15 - 3.8-27.6 HA LEU 89 - QD2 LEU 362 far 5 98 5 - 3.8-29.5 HA ALA 115 - QD2 LEU 62 far 2 99 3 - 4.4-17.6 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 5.4-25.0 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 5.4-7.0 HA GLN 91 - QD2 LEU 62 far 0 64 0 - 6.1-8.9 QA GLY 106 - QD2 LEU 362 far 0 97 0 - 6.9-13.8 HA GLN 82 - QD2 LEU 362 far 0 96 0 - 7.0-25.7 HA GLN 91 - QD2 LEU 362 far 0 64 0 - 7.2-28.3 HA GLN 82 - QD2 LEU 62 far 0 96 0 - 7.6-16.4 QA GLY 106 - QD2 LEU 62 far 0 97 0 - 8.1-15.0 Violated in 14 structures by 0.28 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.38 A): 2 out of 7 assignments used, quality = 0.94: H ALA 61 + QD2 LEU 62 OK 91 95 98 99 3.1-5.7 177/888=70, 1669/1595=60...(9) H GLU 114 + QD2 LEU 62 OK 27 62 50 87 4.2-19.6 4.5/1275=32, 3.5/8156=30...(9) H GLU 114 - QD2 LEU 362 far 6 62 10 - 5.0-23.1 H GLY 94 - QD2 LEU 362 far 2 67 3 - 5.9-30.5 H GLY 94 - QD2 LEU 62 far 0 67 0 - 5.9-8.6 H ARG 123 - QD2 LEU 62 far 0 99 0 - 9.4-18.6 H VAL 77 - QD2 LEU 62 far 0 81 0 - 9.6-18.2 Violated in 13 structures by 0.34 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 3 out of 8 assignments used, quality = 0.94: H GLN 59 + QD2 LEU 62 OK 77 99 78 100 3.9-6.0 8308/2.1=65, 839/2.1=57...(23) H ALA 116 + QD2 LEU 62 OK 67 79 85 100 1.8-17.5 3.0/8208=76, 978/2.1=55...(26) H LEU 89 + QD2 LEU 62 OK 25 75 35 95 2.7-13.6 3.0/3177=53, 4.2/2262=51...(9) H ALA 116 - QD2 LEU 362 far 12 79 15 - 3.4-25.4 H LEU 89 - QD2 LEU 362 far 4 75 5 - 5.2-27.3 H LEU 68 - QD2 LEU 62 far 0 62 0 - 6.5-9.0 H GLN 101 - QD2 LEU 62 far 0 95 0 - 6.9-10.6 H GLN 101 - QD2 LEU 362 far 0 95 0 - 9.0-32.3 Violated in 1 structures by 0.07 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 2 assignments used, quality = 0.94: QD2 LEU 73 + QD2 LEU 87 OK 94 99 95 100 1.5-5.8 3133/2.1=84, 2.1/3110=77...(36) QD2 LEU 73 - QD2 LEU 387 far 10 99 10 - 1.5-98.5 Violated in 1 structures by 0.13 A. Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 2 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + QD2 LEU 87 OK 94 99 95 100 1.4-5.7 3115/2.1=87, 2.1/3134=79...(37) HB3 ARG 44 + QD2 LEU 87 OK 30 95 58 55 2.7-10.2 206/204=19, 195/192=16...(9) ?HB3 LEU 73 - QD2 LEU 87 poor 20 39 95 53 2.0-9.9 1777/3134=18...(11) QD2 LEU 62 - QD2 LEU 87 far 10 99 10 - 4.2-11.6 HB3 ARG 44 - QD2 LEU 387 far 7 95 8 - 4.8-20.9 QD1 LEU 73 - QD2 LEU 387 far 5 99 5 - 1.4-98.2 ?HB3 LEU 73 - QD2 LEU 387 far 2 39 5 - 4.2-16.6 QD2 LEU 62 - QD2 LEU 387 far 0 99 0 - 9.2-02.1 Violated in 1 structures by 0.09 A. Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 3 out of 14 assignments used, quality = 0.98: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 67 85 80 98 1.5-7.3 ~3049=57, 3066/3134=38...(16) HG LEU 84 + QD2 LEU 87 OK 50 99 53 97 1.8-6.6 812/3124=47...(14) HG3 PRO 112 - QD2 LEU 87 poor 20 99 20 - 1.8-13.7 HG LEU 86 - QD2 LEU 387 far 11 85 13 - 1.8-20.4 HG LEU 87 - QD2 LEU 387 far 7 90 8 - 3.6-19.4 HG LEU 84 - QD2 LEU 387 far 5 99 5 - 2.6-20.0 HG2 GLN 91 - QD2 LEU 87 far 2 92 3 - 5.2-9.4 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 5.7-11.9 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 6.3-19.7 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 6.4-13.0 HB3 GLU 41 - QD2 LEU 387 far 0 61 0 - 7.3-18.8 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 8.0-23.3 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 8.0-16.9 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.54 A): 0 out of 9 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 poor 13 66 20 - 4.5-8.1 HG2 GLU 76 - QD2 LEU 387 far 4 74 5 - 4.4-18.6 HG2 GLU 85 - QD2 LEU 387 far 2 66 3 - 5.5-25.2 HG2 GLU 67 - QD2 LEU 87 far 0 96 0 - 6.8-17.5 HG2 GLN 101 - QD2 LEU 87 far 0 96 0 - 7.7-15.0 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 7.8-13.8 HG2 GLU 114 - QD2 LEU 87 far 0 66 0 - 7.9-16.7 HG2 GLU 114 - QD2 LEU 387 far 0 66 0 - 9.3-19.6 HB2 PRO 58 - QD2 LEU 87 far 0 58 0 - 9.7-17.5 Violated in 18 structures by 1.48 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.13 A): 2 out of 14 assignments used, quality = 0.55: HA ARG 66 + QD2 LEU 87 OK 35 98 53 68 1.8-12.7 2431/2.1=26...(11) HD3 PRO 112 + QD2 LEU 87 OK 30 93 45 73 2.0-12.3 3753/8229=16...(14) HA LYS 80 - QD2 LEU 387 far 2 99 3 - 4.3-20.4 HA LYS 80 - QD2 LEU 87 far 2 99 3 - 5.5-9.2 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 6.0-14.7 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 6.1-17.7 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 6.1-18.5 HA GLU 113 - QD2 LEU 87 far 0 99 0 - 6.7-16.2 HA2 GLY 110 - QD2 LEU 387 far 0 66 0 - 7.1-20.3 HA ARG 66 - QD2 LEU 387 far 0 98 0 - 7.4-18.7 HA VAL 104 - QD2 LEU 87 far 0 99 0 - 7.5-14.7 HA3 GLY 94 - QD2 LEU 387 far 0 99 0 - 8.2-29.6 HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 8.5-13.3 HA VAL 104 - QD2 LEU 387 far 0 99 0 - 9.0-23.5 Violated in 13 structures by 1.03 A. Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 3.92 A): 2 out of 5 assignments used, quality = 0.65: HZ2 TRP 72 + QD2 LEU 87 OK 51 58 88 100 1.7-7.9 2.5/204=78, 192=58...(19) H TRP 72 + QD2 LEU 87 OK 29 96 43 71 2.5-11.7 1341/3134=37...(8) HZ2 TRP 72 - QD2 LEU 387 far 10 58 18 - 1.6-19.1 H TRP 72 - QD2 LEU 387 far 2 96 3 - 5.4-15.6 H ARG 103 - QD2 LEU 87 far 0 79 0 - 9.8-17.0 Violated in 6 structures by 0.31 A. Peak 8228 from fc12no.peaks (7.13, 0.99, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.70: HE3 TRP 72 + QD2 LEU 87 OK 70 81 88 100 2.6-8.7 2.5/215=72, 3094/2.1=65...(10) HE3 TRP 72 - QD2 LEU 387 far 10 81 13 - 3.2-16.7 Violated in 14 structures by 0.69 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.10 A): 2 out of 10 assignments used, quality = 0.93: HG LEU 73 + QD2 LEU 87 OK 89 95 95 99 1.3-8.5 2.1/3134=55, 2.1/3110=50...(26) ?HB3 LEU 73 + QD2 LEU 87 OK 33 97 63 55 2.0-9.9 1931/3134=30...(6) QD1 LEU 89 - QD2 LEU 87 far 7 93 8 - 3.8-7.9 HG LEU 73 - QD2 LEU 387 far 5 95 5 - 3.3-18.8 QD2 LEU 93 - QD2 LEU 87 far 2 99 3 - 4.2-10.2 ?HB3 LEU 73 - QD2 LEU 387 far 2 97 3 - 4.2-16.6 QD1 LEU 45 - QD2 LEU 87 far 0 87 0 - 6.0-13.8 QD1 LEU 89 - QD2 LEU 387 far 0 93 0 - 6.5-05.8 QD1 LEU 45 - QD2 LEU 387 far 0 87 0 - 7.0-00.4 QD2 LEU 93 - QD2 LEU 387 far 0 99 0 - 7.6-05.0 Violated in 8 structures by 0.34 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.61: QG ARG 66 + QG2 VAL 88 OK 61 93 65 100 1.9-16.1 2.1/2425=68, 8198/2.1=66...(18) ?HB3 LEU 73 - QG2 VAL 88 poor 12 52 23 - 4.6-13.8 QG ARG 74 - QG2 VAL 388 far 5 98 5 - 3.4-06.0 QG ARG 66 - QG2 VAL 388 far 5 93 5 - 4.2-08.4 ?HB3 LEU 73 - QG2 VAL 388 far 3 52 5 - 2.4-19.4 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.9-17.7 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 6.6-13.6 QB ALA 63 - QG2 VAL 388 far 0 63 0 - 8.2-01.7 HG12 ILE 100 - QG2 VAL 88 far 0 100 0 - 8.8-16.2 Violated in 16 structures by 1.81 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.35 A): 4 out of 13 assignments used, quality = 0.96: HG3 PRO 112 + QG2 VAL 88 OK 78 93 85 99 1.7-17.5 1.8/3149=65, 3777/2.1=54...(15) QB ARG 66 + QG2 VAL 88 OK 57 71 80 100 1.9-15.2 2.1/3144=61, 2.5/2429=58...(19) HG LEU 84 + QG2 VAL 88 OK 42 89 75 63 2.0-9.4 3021/1089=22, ~2998=20...(6) HG LEU 87 + QG2 VAL 88 OK 34 65 78 68 1.8-5.8 3.0/3142=21, 5.2/1107=18...(9) HG3 PRO 112 - QG2 VAL 388 far 9 93 10 - 1.8-22.9 QB ARG 66 - QG2 VAL 388 far 4 71 5 - 3.3-08.3 HG2 GLN 91 - QG2 VAL 88 far 2 100 3 - 4.8-7.7 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 6.4-23.2 HB ILE 100 - QG2 VAL 88 far 0 81 0 - 7.5-14.8 HG LEU 87 - QG2 VAL 388 far 0 65 0 - 7.8-22.6 HG2 ARG 103 - QG2 VAL 388 far 0 100 0 - 9.0-30.6 HG2 GLN 91 - QG2 VAL 388 far 0 100 0 - 9.5-25.4 HG2 ARG 103 - QG2 VAL 88 far 0 100 0 - 9.5-16.4 Violated in 1 structures by 0.05 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.95: HG2 PRO 112 + QG2 VAL 88 OK 90 100 90 100 1.9-16.3 1.8/3778=57, 3789/2.1=55...(18) HB3 CYS 69 + QG2 VAL 88 OK 56 71 83 96 1.6-12.8 1.8/2561=43, 4.0/8235=43...(12) HG2 PRO 112 - QG2 VAL 388 far 10 100 10 - 1.8-22.8 HB3 CYS 69 - QG2 VAL 388 far 4 71 5 - 1.7-21.0 Violated in 3 structures by 0.07 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.67: HB2 PHE 92 + QG2 VAL 88 OK 47 65 85 85 3.4-6.2 1158/1160=43, ~142=35...(7) HA CYS 69 + QG2 VAL 88 OK 37 95 40 97 3.4-13.7 3.0/8235=68, 3.0/2561=42...(10) HD3 ARG 108 - QG2 VAL 88 far 9 90 10 - 4.5-18.1 HA CYS 69 - QG2 VAL 388 far 5 95 5 - 4.0-19.5 HD3 ARG 108 - QG2 VAL 388 far 0 90 0 - 8.9-18.6 Violated in 4 structures by 0.19 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.01 A): 2 out of 17 assignments used, quality = 0.94: HA ARG 66 + QG2 VAL 88 OK 79 99 80 99 1.7-15.6 2429=68, 2.5/2425=40...(25) HD3 PRO 112 + QG2 VAL 88 OK 72 95 83 93 1.2-16.2 2.3/3149=47, 2.3/3778=32...(17) HA LEU 62 - QG2 VAL 88 poor 14 96 23 63 3.5-16.5 8202/2.1=17, ~886=15...(10) HD3 PRO 112 - QG2 VAL 388 far 9 95 10 - 1.9-21.8 HA ARG 66 - QG2 VAL 388 far 5 99 5 - 2.5-21.6 HA VAL 104 - QG2 VAL 88 far 0 100 0 - 5.6-12.6 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 5.6-20.8 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 5.8-19.4 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 6.1-25.0 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 6.2-11.2 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 6.2-23.7 HA2 GLY 110 - QG2 VAL 388 far 0 68 0 - 6.2-21.4 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 7.2-11.9 HA LYS 80 - QG2 VAL 388 far 0 100 0 - 7.6-23.1 HA3 GLY 94 - QG2 VAL 388 far 0 100 0 - 8.0-32.4 HA VAL 104 - QG2 VAL 388 far 0 100 0 - 8.3-26.4 HD2 PRO 97 - QG2 VAL 88 far 0 71 0 - 8.9-14.6 Violated in 6 structures by 0.07 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.31: H CYS 69 + QG2 VAL 88 OK 31 87 40 90 3.3-15.0 91/316=34, 4.0/2561=26...(11) H LEU 65 - QG2 VAL 88 poor 16 78 20 - 3.7-17.1 H GLN 105 - QG2 VAL 88 far 6 60 10 - 4.5-14.4 H CYS 69 - QG2 VAL 388 far 4 87 5 - 3.8-20.3 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 6.2-13.5 H LEU 65 - QG2 VAL 388 far 0 78 0 - 6.7-23.7 H GLU 60 - QG2 VAL 88 far 0 63 0 - 9.3-21.0 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 9.5-23.0 Violated in 19 structures by 2.17 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: H TRP 72 - QG2 VAL 388 far 4 81 5 - 4.8-17.4 H TRP 72 - QG2 VAL 88 far 0 81 0 - 6.2-15.4 Violated in 20 structures by 3.78 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 97 3.9-10.7 2.2/316=58, 2761/2.1=41...(11) QD PHE 47 - QG2 VAL 388 far 4 81 5 - 4.3-09.4 Violated in 20 structures by 2.14 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + QG1 VAL 119 OK 85 100 85 100 1.5-9.0 3319=100, 2.1/3949=89...(18) QD1 LEU 96 - QG1 VAL 419 far 15 100 15 - 1.8-11.0 Violated in 3 structures by 0.54 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.95: H LEU 118 + QG1 VAL 119 OK 95 99 100 96 3.5-4.9 531/3969=79, 8191/2.1=60...(6) H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.9-8.9 H GLU 114 - QG1 VAL 419 far 0 96 0 - 9.5-26.2 Violated in 9 structures by 0.17 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 2.1-13.0 8189/2.1=66, ~250=56...(14) QE TYR 52 - QG1 VAL 419 far 10 65 15 - 4.0-20.0 Violated in 10 structures by 1.24 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 9 assignments used, quality = 0.00: HB3 LEU 96 - HD3 PRO 58 far 5 97 5 - 5.6-10.9 HB3 LEU 96 - HD3 PRO 358 far 0 97 0 - 6.9-63.1 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 7.4-14.7 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 7.9-33.5 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 8.4-18.4 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 8.7-18.0 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 9.2-15.5 QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 9.4-32.3 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 9.5-33.5 Violated in 20 structures by 2.69 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.7-3.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.45: QD1 LEU 89 + QB LEU 84 OK 45 89 68 75 1.6-7.4 3.2/2999=72, 1951/1087=8 ?HB3 LEU 73 - QB LEU 84 poor 14 99 48 31 2.7-11.9 1931/2938=25...(4) ?HB3 LEU 73 - QB LEU 384 far 7 99 8 - 4.6-26.9 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 6.5-14.4 Violated in 16 structures by 1.24 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 3 out of 15 assignments used, quality = 0.85: HD3 PRO 112 + QB LEU 84 OK 66 96 83 83 2.0-17.6 ~8314=47, 3755/2.5=18...(15) HA LYS 80 + QB LEU 84 OK 41 100 43 96 3.5-8.5 2861/2.5=64...(8) HA ARG 66 + QB LEU 84 OK 26 99 40 65 1.8-14.8 2430/2998=30...(8) HA2 GLY 110 - QB LEU 84 far 9 71 13 - 3.8-23.2 HA VAL 104 - QB LEU 84 far 7 100 8 - 5.4-14.8 HA LYS 80 - QB LEU 384 far 5 100 5 - 5.6-30.9 HD3 PRO 112 - QB LEU 384 far 5 96 5 - 3.1-29.3 HA LEU 62 - QB LEU 84 far 5 95 5 - 4.9-17.6 HA2 GLY 110 - QB LEU 384 far 4 71 5 - 4.1-29.6 HA ARG 66 - QB LEU 384 far 2 99 3 - 5.4-29.3 HA GLU 113 - QB LEU 84 far 0 100 0 - 5.8-20.6 HA VAL 104 - QB LEU 384 far 0 100 0 - 6.9-34.5 HA GLU 113 - QB LEU 384 far 0 100 0 - 7.9-31.6 HA3 GLY 94 - QB LEU 84 far 0 99 0 - 8.7-17.2 HA LEU 62 - QB LEU 384 far 0 95 0 - 9.5-33.1 Violated in 4 structures by 0.16 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.21: H ARG 70 + QB LEU 84 OK 21 89 30 80 3.2-13.9 ~2996=45, 8321/2.5=31...(7) H LEU 73 - QB LEU 384 far 5 95 5 - 4.9-25.4 H LEU 73 - QB LEU 84 far 5 95 5 - 5.3-12.5 H ARG 70 - QB LEU 384 far 4 89 5 - 5.8-27.4 H VAL 104 - QB LEU 84 far 0 95 0 - 6.0-15.4 H VAL 104 - QB LEU 384 far 0 95 0 - 9.3-36.8 Violated in 19 structures by 2.63 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HG3 GLU 113 far 0 100 0 - 8.9-18.9 Violated in 20 structures by 5.79 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 - 8.2-17.8 Violated in 20 structures by 5.15 A. Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.81: HA ALA 116 + HB3 PRO 58 OK 81 96 85 100 2.1-20.2 2.1/2138=68, 8259/1.8=57...(23) HA ALA 116 - HB3 PRO 358 far 14 96 15 - 2.3-58.0 HA LEU 89 - HB3 PRO 58 far 0 79 0 - 6.0-17.0 HA ALA 115 - HB3 PRO 58 far 0 77 0 - 6.5-21.3 HA ALA 115 - HB3 PRO 358 far 0 77 0 - 6.8-55.6 HD2 PRO 98 - HB3 PRO 58 far 0 83 0 - 6.8-15.0 HA LEU 89 - HB3 PRO 358 far 0 79 0 - 9.1-60.3 Violated in 11 structures by 2.59 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.87: HE22 GLN 59 + HB3 PRO 58 OK 69 89 80 97 2.4-7.4 856/2138=43, 1.7/848=39...(16) QD PHE 92 + HB3 PRO 58 OK 58 94 63 99 4.1-12.7 3.8/170=47, 2.2/2175=38...(23) QD PHE 92 - HB3 PRO 358 far 5 94 5 - 5.1-41.2 H LEU 96 - HB3 PRO 58 far 0 97 0 - 6.3-10.4 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 8.2-17.5 H LEU 96 - HB3 PRO 358 far 0 97 0 - 9.5-63.6 Violated in 15 structures by 0.30 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 2 out of 10 assignments used, quality = 0.89: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 48 57 85 100 2.3-18.7 2.1/2140=65, 2.1/2139=57...(20) HB VAL 119 - HB3 PRO 358 far 9 57 15 - 2.5-62.0 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 5.4-49.0 HB2 LEU 89 - HB3 PRO 58 far 0 68 0 - 6.7-17.0 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 7.2-9.5 HG2 PRO 58 - HB3 PRO 358 far 0 79 0 - 7.7-61.2 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 9.0-51.1 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 9.0-27.1 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 9.6-26.5 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 5 assignments used, quality = 0.00: QG GLU 99 - HB3 PRO 58 far 0 97 0 - 5.9-14.5 QG GLU 99 - HB3 PRO 358 far 0 97 0 - 6.4-48.8 HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 7.1-10.1 HG2 GLN 101 - HB3 PRO 58 far 0 57 0 - 7.5-12.1 HB VAL 88 - HB3 PRO 58 far 0 75 0 - 7.8-20.2 Violated in 20 structures by 2.78 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.82: QB ALA 116 + HB3 PRO 58 OK 82 96 85 100 1.8-18.4 2.1/8252=75, 2132/1.8=67...(21) QB ALA 116 - HB3 PRO 358 far 14 96 15 - 3.0-31.5 Violated in 7 structures by 2.24 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 93 - HB3 PRO 58 far 13 83 15 - 4.8-13.5 QD1 LEU 93 - HB3 PRO 358 far 2 83 3 - 4.4-33.4 QD1 LEU 118 - HB3 PRO 58 far 0 77 0 - 6.2-17.2 QD1 LEU 118 - HB3 PRO 358 far 0 77 0 - 7.1-30.9 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 8.2-11.1 Violated in 20 structures by 2.59 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.83: HA ALA 116 + HB2 PRO 58 OK 83 98 85 100 1.5-21.6 8252/1.8=90, 2.1/2132=76...(22) HA ALA 116 - HB2 PRO 358 far 15 98 15 - 1.7-57.7 HA LEU 89 - HB2 PRO 58 far 4 83 5 - 5.5-16.9 HA ALA 115 - HB2 PRO 58 far 0 81 0 - 6.1-21.2 HA ALA 115 - HB2 PRO 358 far 0 81 0 - 6.6-55.3 HD2 PRO 98 - HB2 PRO 58 far 0 87 0 - 6.9-14.9 HA LEU 89 - HB2 PRO 358 far 0 83 0 - 9.4-58.6 Violated in 5 structures by 2.41 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.01 A): 3 out of 8 assignments used, quality = 0.98: HE22 GLN 59 + HB2 PRO 58 OK 85 99 88 98 2.1-5.7 856/2132=46, 8254/1.8=43...(15) QD PHE 92 + HB2 PRO 58 OK 74 100 75 99 4.3-13.1 3.8/168=54, 2.2/156=53...(17) HZ PHE 92 + HB2 PRO 58 OK 57 60 95 100 1.6-15.2 168=60, 2.2/156=53...(18) QD PHE 92 - HB2 PRO 358 far 5 100 5 - 5.0-39.7 HZ PHE 92 - HB2 PRO 358 far 3 60 5 - 2.1-57.6 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 7.5-19.2 H LEU 96 - HB2 PRO 58 far 0 93 0 - 7.7-10.8 H LEU 96 - HB2 PRO 358 far 0 93 0 - 9.5-62.0 Violated in 1 structures by 0.01 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.51 A): 1 out of 7 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 358 far 3 60 5 - 4.9-47.5 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 7.3-10.6 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.7-27.4 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 8.5-50.9 HG2 PRO 58 - HB2 PRO 358 far 0 68 0 - 9.2-60.9 HG3 GLU 85 - HB2 PRO 58 far 0 73 0 - 9.7-23.7 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 = 0.85: QB ALA 116 + HB2 PRO 58 OK 85 100 85 100 1.7-19.5 2138/1.8=92, 2.1/8259=76...(20) QB ALA 116 - HB2 PRO 358 far 15 100 15 - 1.5-31.3 Violated in 5 structures by 2.13 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 8270 from fc12no.peaks (0.27, 0.73, 27.63 ppm; 3.01 A): 1 out of 8 assignments used, quality = 0.90: QD1 LEU 73 + QD1 LEU 87 OK 90 96 95 99 1.5-5.5 3110/2.1=49, 2.1/3133=44...(31) HB3 ARG 44 - QD1 LEU 87 poor 16 71 23 - 1.7-9.9 ?HB3 LEU 73 - QD1 LEU 87 poor 12 37 33 - 3.1-8.0 QD2 LEU 62 - QD1 LEU 87 far 11 90 13 - 3.6-10.0 QD1 LEU 73 - QD1 LEU 387 far 5 96 5 - 1.5-99.3 HB3 ARG 44 - QD1 LEU 387 far 0 71 0 - 4.9-22.5 QD2 LEU 62 - QD1 LEU 387 far 0 90 0 - 7.3-03.3 Violated in 8 structures by 0.31 A. Peak 8271 from fc12no.peaks (-0.65, 0.73, 27.63 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.91: QD2 LEU 73 + QD1 LEU 87 OK 91 93 98 100 1.5-5.1 2.1/3115=95, 3134/2.1=86...(36) QD2 LEU 73 - QD1 LEU 387 far 9 93 10 - 2.8-99.7 Violated in 2 structures by 0.27 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.90 A): 3 out of 24 assignments used, quality = 0.93: QB LEU 84 + QD1 LEU 87 OK 66 97 68 100 1.8-6.3 2.5/3123=74...(29) HB2 LEU 86 + QD1 LEU 87 OK 55 99 58 96 2.6-7.7 3.2/3049=78...(12) QE MET 83 + QD1 LEU 87 OK 55 96 60 96 1.8-7.4 1635/3115=58...(14) QB ARG 48 - QD1 LEU 87 poor 17 83 20 - 4.0-8.7 ?HB3 LEU 73 - QD1 LEU 87 poor 15 26 58 - 3.1-8.0 HB2 LEU 86 - QD1 LEU 387 far 15 99 15 - 2.7-22.7 QB LEU 84 - QD1 LEU 387 far 7 97 8 - 2.9-09.5 QE MET 83 - QD1 LEU 387 far 5 96 5 - 3.9-99.2 HG2 ARG 70 - QD1 LEU 87 far 4 83 5 - 4.3-12.9 QB ARG 48 - QD1 LEU 387 far 2 83 3 - 4.5-10.8 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 6.1-14.6 HB2 ARG 108 - QD1 LEU 387 far 0 99 0 - 6.2-18.8 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 6.7-13.2 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 6.7-07.8 HB2 ARG 108 - QD1 LEU 87 far 0 99 0 - 7.3-14.3 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 7.3-11.5 HG3 PRO 109 - QD1 LEU 87 far 0 90 0 - 7.6-13.2 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 7.6-15.6 HG2 ARG 70 - QD1 LEU 387 far 0 83 0 - 8.4-19.5 HG3 PRO 109 - QD1 LEU 387 far 0 90 0 - 8.8-21.3 HB2 LEU 45 - QD1 LEU 387 far 0 97 0 - 9.1-21.9 HG3 ARG 103 - QD1 LEU 387 far 0 81 0 - 9.5-29.6 HG2 ARG 78 - QD1 LEU 387 far 0 99 0 - 10.0-15.6 Violated in 3 structures by 0.13 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.29 A): 3 out of 18 assignments used, quality = 0.92: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.4-5.6 2.9/3097=55, 3128/2.1=53...(17) HA ARG 66 + QD1 LEU 87 OK 60 94 70 91 1.8-10.4 8226/2.1=41, 2431=29...(21) HD3 PRO 112 + QD1 LEU 87 OK 37 85 55 80 2.7-11.7 8226/2.1=35, 2.3/3776=18...(15) HA LEU 45 - QD1 LEU 87 far 7 69 10 - 5.4-12.1 HA LEU 62 - QD1 LEU 87 poor 5 98 23 22 4.2-12.7 2355/179=5, 2369/2373=4...(8) HD3 PRO 112 - QD1 LEU 387 far 4 85 5 - 4.3-20.0 HA LEU 84 - QD1 LEU 387 far 3 69 5 - 3.9-21.8 HA LYS 80 - QD1 LEU 387 far 2 99 3 - 5.5-21.9 HA ARG 66 - QD1 LEU 387 far 2 94 3 - 5.4-20.1 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 6.0-15.5 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 6.5-10.6 HA3 GLY 94 - QD1 LEU 387 far 0 99 0 - 6.8-31.0 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 7.4-23.5 HA3 GLY 94 - QD1 LEU 87 far 0 99 0 - 7.5-12.7 HA VAL 104 - QD1 LEU 87 far 0 97 0 - 7.8-14.3 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 8.2-21.9 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 8.4-23.4 HA VAL 104 - QD1 LEU 387 far 0 97 0 - 8.8-24.9 Violated in 2 structures by 0.04 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.70: HZ PHE 47 + QD1 LEU 87 OK 61 66 95 97 1.4-7.1 296/2.1=59, 321/3098=27...(20) HD1 TRP 72 + QD1 LEU 87 OK 22 74 35 86 2.0-9.1 227/3133=42, ~252=32...(8) HZ PHE 47 - QD1 LEU 387 far 5 66 8 - 3.2-23.1 HD1 TRP 72 - QD1 LEU 387 far 2 74 3 - 5.2-16.6 Violated in 3 structures by 0.27 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.74: ?HB3 LEU 73 + HB3 CYS 69 OK 74 100 75 99 2.5-7.5 8276/1.8=93, 2555/3.0=78...(5) QD1 LEU 93 - HB3 CYS 69 far 0 100 0 - 7.3-12.2 QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 8.7-24.4 QD1 LEU 118 - HB3 CYS 369 far 0 99 0 - 9.1-21.2 QD2 LEU 118 - HB3 CYS 369 far 0 76 0 - 9.6-21.7 QD1 LEU 118 - HB3 CYS 69 far 0 99 0 - 9.8-17.8 Violated in 16 structures by 0.90 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.42: ?HB3 LEU 73 + HB2 CYS 69 OK 42 100 43 99 3.9-6.4 8275/1.8=94, 2555/3.0=79...(7) QD1 LEU 93 - HB2 CYS 69 far 0 100 0 - 7.1-12.3 QD1 LEU 118 - HB2 CYS 369 far 0 99 0 - 8.7-21.1 QD1 LEU 93 - HB2 CYS 369 far 0 100 0 - 9.1-24.8 QD2 LEU 118 - HB2 CYS 369 far 0 76 0 - 9.2-22.0 Violated in 20 structures by 1.70 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 A): 2 out of 10 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 71 93 100 76 1.9-3.0 1931/2.1=32, 754/1928=24...(8) QD1 LEU 89 - QD1 LEU 73 far 2 63 3 - 3.8-10.2 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 4.6-04.1 QD2 LEU 93 - QD1 LEU 73 far 0 95 0 - 5.0-11.0 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 6.8-12.1 QD2 LEU 93 - QD1 LEU 373 far 0 95 0 - 7.0-03.4 QD1 LEU 45 - QD1 LEU 373 far 0 53 0 - 7.1-98.4 HG LEU 73 - QD1 LEU 373 far 0 97 0 - 8.1-17.0 Violated in 0 structures by 0.00 A. Peak 8278 from fc12no.peaks (1.82, 0.27, 26.98 ppm; 3.38 A): 4 out of 14 assignments used, quality = 0.98: HG LEU 87 + QD1 LEU 73 OK 91 95 95 100 1.5-6.6 2.1/3115=76, 2.1/3110=59...(28) HG LEU 84 + QD1 LEU 73 OK 58 97 60 99 1.8-9.7 2.1/2997=69, 2993=65...(22) HG LEU 86 + QD1 LEU 73 OK 43 93 50 91 2.6-8.6 3066/2.1=41, ~3068=39...(15) HG3 PRO 112 + QD1 LEU 73 OK 26 96 35 77 1.8-16.8 3747=16, 1.8/3749=14...(15) HG LEU 84 - QD1 LEU 373 far 10 97 10 - 3.6-18.0 HG LEU 87 - QD1 LEU 373 far 5 95 5 - 3.6-17.5 HG LEU 86 - QD1 LEU 373 far 5 93 5 - 3.4-18.5 HB3 ARG 74 - QD1 LEU 73 far 2 82 3 - 4.9-7.3 HB3 GLU 41 - QD1 LEU 373 far 0 77 0 - 5.8-17.1 HG2 GLN 91 - QD1 LEU 73 far 0 73 0 - 6.6-10.9 HG3 PRO 112 - QD1 LEU 373 far 0 96 0 - 6.8-18.2 HB3 GLU 41 - QD1 LEU 73 far 0 77 0 - 6.8-14.0 HG2 GLN 91 - QD1 LEU 373 far 0 73 0 - 7.6-21.1 HB3 ARG 74 - QD1 LEU 373 far 0 82 0 - 9.7-20.5 Violated in 4 structures by 0.16 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 3 out of 17 assignments used, quality = 0.94: HA ARG 66 + QD1 LEU 73 OK 69 91 93 82 3.0-5.8 8226/3110=25...(17) HA LEU 84 + QD1 LEU 73 OK 62 66 95 100 1.4-7.2 3.8/2997=59, 4.3/2993=47...(29) HD3 PRO 112 + QD1 LEU 73 OK 47 82 63 91 1.8-15.5 3753/2.1=26...(20) HA LYS 80 - QD1 LEU 73 far 10 97 10 - 4.4-9.4 HA LEU 84 - QD1 LEU 373 far 7 66 10 - 2.1-18.4 HD3 PRO 112 - QD1 LEU 373 far 4 82 5 - 4.6-18.0 HA LYS 80 - QD1 LEU 373 far 2 97 3 - 5.4-18.4 HA GLU 113 - QD1 LEU 73 far 0 93 0 - 6.4-19.2 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 6.7-10.0 HA VAL 104 - QD1 LEU 73 far 0 94 0 - 7.6-16.3 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 8.4-12.5 HA3 GLY 94 - QD1 LEU 373 far 0 97 0 - 8.5-27.8 HA LEU 45 - QD1 LEU 373 far 0 66 0 - 8.7-20.3 HA3 GLY 94 - QD1 LEU 73 far 0 97 0 - 8.7-14.3 HA ARG 66 - QD1 LEU 373 far 0 91 0 - 9.5-17.3 HA VAL 104 - QD1 LEU 373 far 0 94 0 - 9.5-21.6 HA GLU 113 - QD1 LEU 373 far 0 93 0 - 9.9-19.8 Violated in 1 structures by 0.09 A. Peak 8280 from fc12no.peaks (1.00, 0.27, 26.98 ppm; 3.51 A): 2 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 97 97 100 99 1.9-3.0 1895=65, 1896/2.1=55...(15) QD2 LEU 87 + QD1 LEU 73 OK 92 97 95 100 1.4-5.7 3110=82, 2.1/3115=81...(37) QD2 LEU 87 - QD1 LEU 373 far 5 97 5 - 1.4-98.2 HG LEU 65 - QD1 LEU 73 far 3 66 5 - 4.5-10.7 QG2 VAL 119 - QD1 LEU 73 far 0 80 0 - 9.0-16.1 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-3.5 2374/2.1=78, 2261=70...(36) QD1 LEU 73 - QD1 LEU 65 far 17 100 18 - 4.5-8.4 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 6.8-11.8 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 16 assignments used, quality = 0.94: QG1 VAL 88 + QD1 LEU 65 OK 94 99 95 100 1.5-11.4 2364/3.2=47, 2365/3.2=45...(30) QD1 LEU 93 - QD1 LEU 65 far 8 78 10 - 4.3-8.9 QG1 VAL 88 - QD1 LEU 365 far 5 99 5 - 1.9-04.3 QD1 LEU 93 - QD1 LEU 365 far 2 78 3 - 4.9-07.5 HB3 LEU 96 - QD1 LEU 65 far 0 99 0 - 5.3-10.6 QG2 ILE 100 - QD1 LEU 65 far 0 95 0 - 5.6-10.8 QG2 ILE 100 - QD1 LEU 365 far 0 95 0 - 5.9-08.0 QD2 LEU 86 - QD1 LEU 365 far 0 76 0 - 6.3-03.0 QD2 LEU 86 - QD1 LEU 65 far 0 76 0 - 6.4-10.5 QD2 LEU 118 - QD1 LEU 365 far 0 100 0 - 6.8-05.1 QD1 LEU 118 - QD1 LEU 65 far 0 85 0 - 7.2-14.2 QD1 LEU 118 - QD1 LEU 365 far 0 85 0 - 7.7-04.3 QD2 LEU 118 - QD1 LEU 65 far 0 100 0 - 7.9-12.6 QG1 VAL 77 - QD1 LEU 65 far 0 97 0 - 8.3-16.0 HB3 LEU 96 - QD1 LEU 365 far 0 99 0 - 8.4-31.1 Violated in 2 structures by 0.41 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.11 A): 2 out of 8 assignments used, quality = 0.94: QG ARG 66 + QD1 LEU 65 OK 90 99 93 98 1.8-5.8 8198/8282=49, 942/946=40...(19) QB ALA 95 + QD1 LEU 65 OK 43 63 70 98 2.4-6.2 8168=63, 3232/3230=47...(11) QG ARG 74 - QD1 LEU 65 far 0 100 0 - 6.8-14.1 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.3-11.6 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 8.3-13.6 QB ALA 95 - QD1 LEU 365 far 0 63 0 - 8.5-08.9 HG12 ILE 100 - QD1 LEU 365 far 0 99 0 - 9.7-31.2 Violated in 11 structures by 0.17 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.13 A): 2 out of 12 assignments used, quality = 0.95: HG2 GLN 91 + QD1 LEU 65 OK 86 99 88 100 2.4-9.5 8296/2.1=85, ~8294=54...(10) HG3 PRO 112 + QD1 LEU 65 OK 64 99 65 100 2.0-18.7 3777/8282=58, 3776=57...(21) HG3 PRO 112 - QD1 LEU 365 far 15 99 15 - 3.4-22.4 HG LEU 87 - QD1 LEU 65 far 8 81 10 - 4.9-10.4 HG2 GLN 91 - QD1 LEU 365 far 5 99 5 - 3.2-25.6 HG LEU 84 - QD1 LEU 65 far 0 97 0 - 5.7-15.1 HG2 ARG 103 - QD1 LEU 365 far 0 100 0 - 7.4-30.1 HG LEU 87 - QD1 LEU 365 far 0 81 0 - 7.6-22.1 HG LEU 86 - QD1 LEU 65 far 0 73 0 - 7.8-12.6 HB ILE 100 - QD1 LEU 65 far 0 92 0 - 8.1-12.9 HB ILE 100 - QD1 LEU 365 far 0 92 0 - 8.2-31.7 HG LEU 86 - QD1 LEU 365 far 0 73 0 - 9.1-23.3 Violated in 4 structures by 0.33 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.12 A): 2 out of 4 assignments used, quality = 0.81: HB3 PHE 92 + QD1 LEU 65 OK 67 71 95 100 1.4-11.7 2.7/8289=79, 3.0/3230=72...(17) HD3 ARG 66 + QD1 LEU 65 OK 41 96 48 90 1.6-6.7 2.5/8283=45, 3.3/2427=31...(10) HB3 PHE 92 - QD1 LEU 365 far 4 71 5 - 2.0-26.4 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 5.7-7.9 Violated in 1 structures by 0.06 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.95: HB2 PHE 92 + QD1 LEU 65 OK 92 97 95 100 1.8-11.2 2.7/8289=80, 3.0/3230=72...(17) HD2 ARG 66 + QD1 LEU 65 OK 39 76 58 90 2.5-7.2 2.5/8283=45, 3.3/2427=32...(10) HB2 PHE 92 - QD1 LEU 365 far 5 97 5 - 2.6-27.2 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.3-8.5 Violated in 1 structures by 0.02 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.45 A): 1 out of 11 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-3.9 793/2.1=67, 167=66...(18) HA LEU 89 - QD1 LEU 65 far 17 97 18 - 3.8-11.4 HA LEU 89 - QD1 LEU 365 far 5 97 5 - 3.8-29.2 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 6.4-26.8 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 6.4-16.9 HA GLN 82 - QD1 LEU 365 far 0 63 0 - 7.7-25.4 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 7.9-17.1 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 7.9-24.3 QA GLY 106 - QD1 LEU 365 far 0 65 0 - 8.7-13.3 HD2 PRO 98 - QD1 LEU 65 far 0 65 0 - 9.3-13.8 HA GLN 82 - QD1 LEU 65 far 0 63 0 - 9.8-14.6 Violated in 18 structures by 0.31 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.50 A): 1 out of 10 assignments used, quality = 0.84: HA PHE 92 + QD1 LEU 65 OK 84 89 95 100 1.7-10.1 3230=89, 3.7/8289=47...(20) HA PHE 92 - QD1 LEU 365 far 4 89 5 - 3.5-28.2 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 5.0-19.7 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 6.3-8.8 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 6.3-19.8 HA GLU 90 - QD1 LEU 365 far 0 63 0 - 6.6-29.5 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 8.7-14.9 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.9-11.1 HA ILE 100 - QD1 LEU 65 far 0 100 0 - 9.2-13.5 HA ILE 100 - QD1 LEU 365 far 0 100 0 - 9.6-31.0 Violated in 4 structures by 0.37 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.29 A): 1 out of 9 assignments used, quality = 0.90: QD PHE 92 + QD1 LEU 65 OK 90 96 95 99 2.2-10.5 149=44, 3.7/3230=39...(20) H PHE 50 - QD1 LEU 65 far 5 97 5 - 4.7-7.0 QD PHE 92 - QD1 LEU 365 far 5 96 5 - 2.6-13.5 HZ PHE 92 - QD1 LEU 65 far 0 93 0 - 4.9-13.4 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 5.7-27.9 H LEU 96 - QD1 LEU 65 far 0 60 0 - 5.7-9.2 HE22 GLN 107 - QD1 LEU 65 far 0 99 0 - 6.9-14.2 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 7.2-10.1 H LEU 96 - QD1 LEU 365 far 0 60 0 - 8.6-31.9 Violated in 6 structures by 0.44 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.69 A): 0 out of 3 assignments used, quality = 0.00: H ALA 102 - QD1 LEU 65 far 0 100 0 - 9.8-12.9 H GLY 106 - QD1 LEU 365 far 0 95 0 - 9.8-27.0 H GLY 106 - QD1 LEU 65 far 0 95 0 - 9.9-14.6 Violated in 20 structures by 5.56 A. Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.00 A): 4 out of 17 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.1-3.1 3.2=100 QG2 ILE 100 + QD1 LEU 96 OK 90 95 95 100 1.4-6.3 1609=95, 3465/2.1=83...(42) QD1 LEU 93 + QD1 LEU 96 OK 74 78 95 100 1.6-8.1 2.1/3318=91, 2.1/3265=56...(17) QG1 VAL 88 + QD1 LEU 96 OK 61 99 65 94 3.2-12.1 8193=86, 2760/148=25...(10) QD1 LEU 118 - QD1 LEU 96 poor 18 85 40 53 3.2-13.0 3941/3590=30...(6) QD2 LEU 118 - QD1 LEU 96 far 17 100 18 - 4.3-14.3 QG2 ILE 100 - QD1 LEU 396 far 7 95 8 - 2.2-12.0 HB3 LEU 96 - QD1 LEU 396 far 5 99 5 - 3.0-36.0 QD1 LEU 93 - QD1 LEU 396 far 4 78 5 - 4.1-11.2 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 5.8-09.1 QD1 LEU 118 - QD1 LEU 396 far 0 85 0 - 6.3-08.3 QD2 LEU 86 - QD1 LEU 396 far 0 76 0 - 6.8-06.4 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 7.5-08.2 QD2 LEU 86 - QD1 LEU 96 far 0 76 0 - 8.1-13.9 QG1 VAL 77 - QD1 LEU 96 far 0 97 0 - 8.5-21.1 QG1 VAL 77 - QD1 LEU 396 far 0 97 0 - 9.2-99.3 QG2 VAL 77 - QD1 LEU 396 far 0 65 0 - 9.5-00.7 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 9 assignments used, quality = 0.00: QD2 LEU 86 - QD2 LEU 365 far 2 82 3 - 4.7-03.1 QD2 LEU 86 - QD2 LEU 65 far 2 82 3 - 5.1-10.5 QQG VAL 104 - QD2 LEU 65 far 0 100 0 - 5.3-8.0 QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 7.8-93.8 QD1 ILE 100 - QD2 LEU 365 far 0 97 0 - 8.6-10.1 QD1 ILE 100 - QD2 LEU 65 far 0 97 0 - 8.6-12.7 QD1 LEU 122 - QD2 LEU 365 far 0 100 0 - 9.9-10.3 QD1 LEU 122 - QD2 LEU 65 far 0 100 0 - 10.0-14.3 Violated in 20 structures by 2.51 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.68: HG3 GLN 91 + QD2 LEU 65 OK 68 73 95 99 1.8-10.1 1.8/8296=82, 3216=55...(10) HB3 LEU 62 - QD2 LEU 65 far 10 96 10 - 4.1-7.1 HG3 GLN 91 - QD2 LEU 365 far 4 73 5 - 1.9-25.8 QG2 THR 56 - QD2 LEU 65 far 2 82 3 - 5.0-8.2 QG2 THR 56 - QD2 LEU 365 far 0 82 0 - 9.7-05.9 Violated in 5 structures by 0.43 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.87 A): 2 out of 10 assignments used, quality = 0.78: QB ALA 95 + QD2 LEU 65 OK 72 99 73 100 2.2-6.2 1711=84, 1712/2.1=70...(12) QG ARG 66 + QD2 LEU 65 OK 24 91 30 87 4.3-6.9 4.5/947=33, 8283/2.1=26...(14) QG ARG 48 - QD2 LEU 65 poor 19 95 20 - 4.5-7.1 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.3-10.6 QG ARG 74 - QD2 LEU 65 far 0 82 0 - 8.4-14.2 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 8.5-15.1 QG ARG 74 - QD2 LEU 365 far 0 82 0 - 8.6-05.7 QB ALA 95 - QD2 LEU 365 far 0 99 0 - 9.1-08.9 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.2-12.7 Violated in 19 structures by 0.71 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 1 out of 13 assignments used, quality = 0.92: HG2 GLN 91 + QD2 LEU 65 OK 92 100 95 97 1.5-9.7 1.8/8294=64, 3214=54...(9) HG3 PRO 112 - QD2 LEU 65 far 12 94 13 - 4.3-18.9 HG LEU 87 - QD2 LEU 65 far 5 67 8 - 4.1-10.6 QB ARG 66 - QD2 LEU 65 far 5 67 8 - 4.5-6.2 HG2 GLN 91 - QD2 LEU 365 far 5 100 5 - 1.8-25.4 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 5.4-14.6 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 5.5-22.4 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 6.7-22.1 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 6.7-11.9 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 7.0-23.4 HB ILE 100 - QD2 LEU 65 far 0 82 0 - 8.1-13.7 HG2 ARG 103 - QD2 LEU 365 far 0 100 0 - 9.3-29.9 HB ILE 100 - QD2 LEU 365 far 0 82 0 - 9.5-31.5 Violated in 5 structures by 0.37 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.21 A): 0 out of 4 assignments used, quality = 0.00: HD2 PRO 109 - QD2 LEU 65 far 0 95 0 - 8.5-15.2 HA MET 83 - QD2 LEU 365 far 0 96 0 - 9.0-22.0 HD2 PRO 109 - QD2 LEU 365 far 0 95 0 - 9.1-22.6 HA MET 83 - QD2 LEU 65 far 0 96 0 - 9.2-13.0 Violated in 20 structures by 5.88 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 1 out of 6 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-3.9 168=100, 8287/2.1=74...(15) HA LEU 89 - QD2 LEU 65 far 0 82 0 - 5.4-10.3 HA LEU 89 - QD2 LEU 365 far 0 82 0 - 5.5-29.2 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.7-17.4 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 8.1-26.6 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.9-16.8 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 2 assignments used, quality = 0.00: H LEU 96 - QD2 LEU 65 far 0 62 0 - 5.8-9.1 H LEU 96 - QD2 LEU 365 far 0 62 0 - 8.9-31.8 Violated in 20 structures by 3.45 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.85: QB ALA 116 + QD1 LEU 62 OK 85 100 85 100 1.5-15.4 1619=99, 1618/2.1=57...(36) QB ALA 116 - QD1 LEU 362 far 15 100 15 - 1.6-06.8 HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 6.0-26.5 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 6.8-11.4 HB2 LEU 73 - QD1 LEU 62 far 0 99 0 - 8.6-14.3 Violated in 3 structures by 1.90 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 1 out of 12 assignments used, quality = 0.45: QB ARG 66 + QD1 LEU 62 OK 45 100 55 83 2.7-6.6 3147/2270=32...(16) HG LEU 96 - QD1 LEU 62 far 0 89 0 - 5.5-13.6 HB3 PRO 109 - QD1 LEU 62 far 0 60 0 - 5.8-19.2 HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 6.0-25.4 HG2 ARG 103 - QD1 LEU 362 far 0 73 0 - 6.2-31.3 HG2 GLN 91 - QD1 LEU 62 far 0 85 0 - 6.4-12.3 HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 6.7-25.6 HG2 ARG 103 - QD1 LEU 62 far 0 73 0 - 7.5-13.6 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 7.5-31.9 HB2 LEU 122 - QD1 LEU 62 far 0 98 0 - 8.2-16.1 HB2 LEU 122 - QD1 LEU 362 far 0 98 0 - 8.7-32.6 QB ARG 66 - QD1 LEU 362 far 0 100 0 - 9.5-09.9 Violated in 19 structures by 1.30 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.52 A): 3 out of 22 assignments used, quality = 0.99: QB GLN 59 + QD1 LEU 62 OK 85 95 90 100 3.0-5.2 2.5/2196=50, 3.2/8308=45...(24) HB2 PRO 112 + QD1 LEU 62 OK 82 100 83 100 1.6-17.9 8210/2.1=63, 3792=57...(33) HB3 PRO 58 + QD1 LEU 62 OK 61 78 93 85 2.6-5.4 8257/1619=42...(9) HB2 PRO 112 - QD1 LEU 362 far 15 100 15 - 2.0-24.7 QB GLU 114 - QD1 LEU 62 far 7 89 8 - 4.7-19.3 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 5.1-12.3 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 5.1-9.3 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 5.5-25.1 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 5.5-15.3 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.5-7.8 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 5.8-29.2 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 5.8-13.8 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.9-17.7 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 6.4-13.4 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 6.8-12.1 QB PRO 75 - QD1 LEU 62 far 0 99 0 - 7.2-16.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.8-14.4 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.6-14.4 QB PRO 75 - QD1 LEU 362 far 0 99 0 - 9.1-09.5 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.7-33.9 HG3 PRO 98 - QD1 LEU 62 far 0 100 0 - 9.8-16.5 QG PRO 126 - QD1 LEU 62 far 0 60 0 - 9.9-23.1 Violated in 1 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.36 A): 2 out of 16 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.3-4.1 4.0=59, 147/2.1=53...(29) HA GLU 113 + QD1 LEU 62 OK 84 100 85 99 1.6-20.6 3837=61, 3842/8301=48...(26) HA GLU 113 - QD1 LEU 362 far 15 100 15 - 1.7-25.2 HD3 PRO 112 - QD1 LEU 62 far 7 97 8 - 4.3-18.4 HA ARG 66 - QD1 LEU 62 far 2 100 3 - 4.8-7.9 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 4.9-22.3 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 4.9-6.7 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 5.1-12.8 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 6.3-22.4 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 6.4-12.6 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 7.1-27.2 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 8.0-26.0 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 8.6-11.6 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 8.8-34.0 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 9.3-32.8 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 9.6-31.6 Violated in 5 structures by 0.09 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.78 A): 0 out of 7 assignments used, quality = 0.00: HB3 SER 111 - QD1 LEU 62 far 5 60 8 - 4.8-20.9 HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 5.6-22.8 HA ILE 100 - QD1 LEU 62 far 0 96 0 - 6.2-12.3 HA GLU 90 - QD1 LEU 62 far 0 92 0 - 6.9-12.1 HA ILE 100 - QD1 LEU 362 far 0 96 0 - 7.7-32.1 HA GLU 90 - QD1 LEU 362 far 0 92 0 - 9.1-30.2 HD2 PRO 75 - QD1 LEU 62 far 0 76 0 - 9.2-17.0 Violated in 20 structures by 1.81 A. Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.59: * QE PHE 92 + QD1 LEU 62 OK 59 63 95 100 2.0-11.9 1657/1619=55, ~147=47...(24) QE PHE 92 - QD1 LEU 362 far 3 63 5 - 2.0-14.8 QD PHE 50 - QD1 LEU 62 far 2 100 3 - 5.2-8.4 HD2 HIS 51 - QD1 LEU 62 far 0 90 0 - 9.4-13.1 Violated in 2 structures by 0.51 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.83: H GLN 59 + QD1 LEU 62 OK 83 83 100 100 2.5-4.6 3.0/2196=58, 840/1619=44...(25) H GLU 53 - QD1 LEU 62 far 0 78 0 - 5.5-9.0 H GLN 101 - QD1 LEU 62 far 0 65 0 - 7.3-11.4 H GLN 101 - QD1 LEU 362 far 0 65 0 - 9.1-32.5 H GLY 127 - QD1 LEU 62 far 0 83 0 - 9.5-24.2 Violated in 8 structures by 0.07 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 8 assignments used, quality = 0.85: H ALA 115 + QD1 LEU 62 OK 85 100 85 100 3.1-19.1 1288=75, 1285/8301=66...(16) H ALA 115 - QD1 LEU 362 far 12 100 13 - 3.3-25.3 H VAL 104 - QD1 LEU 62 far 9 93 10 - 5.6-11.8 H GLY 121 - QD1 LEU 62 far 0 93 0 - 6.8-18.4 H ARG 70 - QD1 LEU 62 far 0 97 0 - 7.2-10.9 H GLY 121 - QD1 LEU 362 far 0 93 0 - 7.2-32.2 H VAL 104 - QD1 LEU 362 far 0 93 0 - 8.1-29.4 H GLY 128 - QD1 LEU 62 far 0 96 0 - 9.1-23.7 Violated in 3 structures by 2.06 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.40 A): 1 out of 6 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 1.7-4.8 905=95, 899/3.2=76...(14) H GLU 90 - QD1 LEU 62 far 4 76 5 - 5.7-12.2 H THR 56 - QD1 LEU 62 far 0 99 0 - 6.9-10.1 H HIS 51 - QD1 LEU 62 far 0 100 0 - 7.2-10.7 H THR 56 - QD1 LEU 362 far 0 99 0 - 8.6-31.2 H GLU 90 - QD1 LEU 362 far 0 76 0 - 8.7-28.2 Violated in 5 structures by 0.05 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.72 A): 1 out of 4 assignments used, quality = 0.57: QD1 LEU 73 + QD1 LEU 84 OK 57 68 88 96 1.5-7.0 2.1/3067=41, 2993/2.1=24...(28) ?HB3 LEU 73 - QD1 LEU 84 poor 9 36 83 30 1.5-11.2 1777/3067=7, 1635/1636=7...(8) QD1 LEU 73 - QD1 LEU 384 far 7 68 10 - 1.4-97.3 ?HB3 LEU 73 - QD1 LEU 384 far 3 36 8 - 3.8-18.3 Violated in 10 structures by 0.49 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 3 out of 16 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 44 60 88 84 1.6-6.0 1636=43, 4.2/3004=18...(13) HG LEU 87 + QD1 LEU 84 OK 23 99 30 78 3.0-7.3 2.1/3109=21, 3126=19...(15) HG3 PRO 112 - QD1 LEU 84 far 6 85 8 - 2.6-17.3 HG LEU 87 - QD1 LEU 384 far 5 99 5 - 2.9-18.9 QE MET 83 - QD1 LEU 384 far 5 60 8 - 1.6-97.3 HG LEU 84 - QD1 LEU 384 far 2 90 3 - 3.4-19.5 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 4.1-19.8 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 4.4-20.1 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.8-9.1 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 4.8-13.7 HB3 GLU 41 - QD1 LEU 384 far 0 99 0 - 6.2-18.1 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 6.9-19.3 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 7.0-08.7 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 8.9-14.0 HB3 GLU 41 - QD1 LEU 84 far 0 99 0 - 9.0-16.7 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QD1 LEU 84 poor 20 93 40 54 2.9-16.0 ~8248=14, 1.8/3776=13...(9) HG2 PRO 112 - QD1 LEU 384 far 0 93 0 - 5.9-19.2 Violated in 19 structures by 2.16 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.08 A): 2 out of 8 assignments used, quality = 0.73: HD3 PRO 75 + QD1 LEU 84 OK 64 100 68 95 1.5-13.8 1.8/3006=50...(11) HD3 ARG 70 + QD1 LEU 84 OK 25 93 35 75 2.5-14.1 3.0/2572=36...(7) HD3 PRO 75 - QD1 LEU 384 far 5 100 5 - 3.7-17.6 QD ARG 74 - QD1 LEU 84 far 4 89 5 - 4.2-11.4 HD2 ARG 44 - QD1 LEU 384 far 2 100 3 - 4.5-20.8 HD3 ARG 70 - QD1 LEU 384 far 2 93 3 - 4.5-21.3 QD ARG 74 - QD1 LEU 384 far 2 89 3 - 3.1-07.6 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.3-13.8 Violated in 8 structures by 0.83 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.76: HA MET 83 + QD1 LEU 84 OK 76 100 78 98 3.2-6.6 3.0/3004=44, 3.5/3025=38...(14) HA MET 83 - QD1 LEU 384 far 7 100 8 - 3.4-18.2 HD2 PRO 109 - QD1 LEU 84 far 5 100 5 - 3.9-17.1 HD2 PRO 109 - QD1 LEU 384 far 2 100 3 - 3.7-19.4 Violated in 20 structures by 1.42 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.28: HA ARG 108 + QD1 LEU 84 OK 28 97 53 56 3.1-17.6 2691/3006=36, 2690/8315=31 HA ARG 108 - QD1 LEU 384 far 5 97 5 - 2.3-19.2 HB2 SER 111 - QD1 LEU 84 lone 3 100 40 7 2.1-18.3 1.8/3006=4, 3740/2427=3 HA GLN 107 - QD1 LEU 384 far 2 76 3 - 4.6-20.2 HA3 GLY 110 - QD1 LEU 384 far 2 73 3 - 4.8-23.1 HA GLN 107 - QD1 LEU 84 far 0 76 0 - 5.1-17.0 HA3 GLY 110 - QD1 LEU 84 far 0 73 0 - 5.2-21.2 HB2 SER 111 - QD1 LEU 384 far 0 100 0 - 5.3-20.9 Violated in 19 structures by 3.90 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 16 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 poor 17 100 25 69 1.8-7.1 385/3024=36, 3.6/1074=31...(5) HA GLN 105 - QD1 LEU 84 poor 17 68 25 - 3.7-18.5 HA GLN 82 - QD1 LEU 384 far 0 100 0 - 5.6-21.4 QA GLY 106 - QD1 LEU 84 far 0 100 0 - 6.2-16.6 QA GLY 106 - QD1 LEU 384 far 0 100 0 - 6.7-10.0 HA LEU 89 - QD1 LEU 84 far 0 96 0 - 6.7-11.2 HA ALA 115 - QD1 LEU 84 far 0 97 0 - 7.0-18.8 HA ALA 115 - QD1 LEU 384 far 0 97 0 - 8.0-21.2 QD PRO 38 - QD1 LEU 84 far 0 83 0 - 8.9-18.4 HA GLN 91 - QD1 LEU 384 far 0 78 0 - 9.0-24.6 HA GLN 59 - QD1 LEU 84 far 0 99 0 - 9.1-20.5 HA ALA 116 - QD1 LEU 84 far 0 76 0 - 9.1-17.2 HA GLN 105 - QD1 LEU 384 far 0 68 0 - 9.2-22.4 HA GLN 91 - QD1 LEU 84 far 0 78 0 - 9.4-14.5 HA LEU 89 - QD1 LEU 384 far 0 96 0 - 9.8-25.5 HA ALA 116 - QD1 LEU 384 far 0 76 0 - 9.9-23.8 Violated in 20 structures by 1.34 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 2 87 3 - 5.6-11.8 QD PHE 47 - QD1 LEU 384 far 0 87 0 - 5.9-06.3 Violated in 20 structures by 3.14 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.54: H LEU 87 + QD1 LEU 84 OK 54 60 95 95 4.3-6.9 4.6/3023=42...(10) H LEU 87 - QD1 LEU 384 far 3 60 5 - 4.8-21.0 Violated in 18 structures by 0.56 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.41 A): 2 out of 10 assignments used, quality = 0.53: H LEU 73 + QD1 LEU 84 OK 35 60 68 86 3.5-11.7 8128/1636=33...(14) H ARG 70 + QD1 LEU 84 OK 27 100 30 91 2.5-13.5 2.9/2996=56, 8249/2.5=32...(12) H LEU 73 - QD1 LEU 384 far 3 60 5 - 3.7-18.6 H ARG 70 - QD1 LEU 384 far 0 100 0 - 5.3-18.2 H ALA 115 - QD1 LEU 84 far 0 90 0 - 5.8-18.8 H VAL 104 - QD1 LEU 84 far 0 100 0 - 7.4-16.1 H ALA 115 - QD1 LEU 384 far 0 90 0 - 7.5-20.1 H GLU 41 - QD1 LEU 384 far 0 100 0 - 7.8-15.6 H GLU 41 - QD1 LEU 84 far 0 100 0 - 9.1-15.8 H VAL 104 - QD1 LEU 384 far 0 100 0 - 9.9-25.1 Violated in 17 structures by 1.32 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H GLN 71 - QD1 LEU 84 far 14 81 18 - 4.3-14.6 H GLN 71 - QD1 LEU 384 far 0 81 0 - 6.6-19.6 Violated in 20 structures by 2.46 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.04 A): 0 out of 6 assignments used, quality = 0.00: H CYS 69 - QD1 LEU 84 poor 19 95 20 - 4.5-13.6 H GLN 105 - QD1 LEU 84 far 0 73 0 - 5.7-17.1 H LEU 65 - QD1 LEU 84 far 0 65 0 - 6.9-17.0 H CYS 69 - QD1 LEU 384 far 0 95 0 - 7.3-17.1 H GLY 39 - QD1 LEU 84 far 0 76 0 - 9.6-18.9 H GLN 105 - QD1 LEU 384 far 0 73 0 - 9.9-24.2 Violated in 20 structures by 1.79 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 A): 2 out of 10 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 80 96 85 98 4.8-5.0 3.6/981=52, 3.0/1285=44...(15) HA LEU 89 - QB ALA 416 far 5 97 5 - 4.8-30.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.2-15.7 QA GLY 106 - QB ALA 116 far 0 65 0 - 7.0-12.0 HA GLN 82 - QB ALA 116 far 0 63 0 - 8.8-17.9 HA LEU 65 - QB ALA 116 far 0 99 0 - 9.1-21.4 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.1-23.3 HA ALA 115 - QB ALA 416 far 0 96 0 - 9.1-28.7 HA ALA 116 - QB ALA 416 far 0 100 0 - 9.8-30.7 Violated in 0 structures by 0.00 A. Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8330 from fc12no.peaks (0.93, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8332 from fc12no.peaks (2.22, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8333 from fc12no.peaks (3.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8334 from fc12no.peaks (4.02, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8335 from fc12no.peaks (6.53, 6.55, 76.54 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8336 from fc12no.peaks (6.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8337 from fc12no.peaks (6.92, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8338 from fc12no.peaks (2.29, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8341 from fc12no.peaks (1.57, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8342 from fc12no.peaks (1.84, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8343 from fc12no.peaks (3.79, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from fc12no.peaks (4.05, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8345 from fc12no.peaks (6.89, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8346 from fc12no.peaks (6.52, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Average quality of peak assignments : 0.843 Average number of used assignments : 1.287 Average rank of reference assignment: 1.004 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.98 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 13 2 7 H GLY 128 7.940 31 0 3 QA GLY 128 3.838 51 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 2 0 5 HB2 PRO 338 2.267 3 0 6 HB3 PRO 338 2.079 4 0 6 QG PRO 338 2.045 8 0 7 QD PRO 338 3.927 7 0 8 H GLY 339 8.578 11 0 9 HA2 GLY 339 4.062 9 0 8 HA3 GLY 339 4.211 10 0 8 HA PRO 340 4.693 5 0 8 QB PRO 340 2.736 7 0 9 HG2 PRO 340 2.267 9 0 6 HG3 PRO 340 2.110 7 0 6 HD2 PRO 340 3.845 10 0 10 HD3 PRO 340 3.697 7 0 10 H GLU 341 7.963 17 0 14 HA GLU 341 4.466 4 0 7 HB2 GLU 341 2.051 4 0 6 HB3 GLU 341 1.796 8 0 6 HG2 GLU 341 2.316 1 0 10 HG3 GLU 341 2.194 2 0 10 H ALA 342 7.875 5 0 11 HA ALA 342 4.059 9 0 7 QB ALA 342 1.443 7 0 9 H ALA 343 7.858 8 0 7 HA ALA 343 4.047 8 0 7 QB ALA 343 1.609 13 0 9 H ARG 344 8.426 22 0 12 HA ARG 344 2.733 8 0 9 HB2 ARG 344 1.502 4 0 9 HB3 ARG 344 0.295 6 0 9 HG2 ARG 344 0.604 4 0 9 HG3 ARG 344 -0.750 7 0 9 HD2 ARG 344 3.183 9 0 7 HD3 ARG 344 2.608 10 0 7 HE ARG 344 8.632 8 0 6 H LEU 345 8.111 12 0 14 HA LEU 345 3.763 11 0 9 HB2 LEU 345 1.756 11 0 7 HB3 LEU 345 1.390 6 0 7 HG LEU 345 1.615 8 0 7 QD1 LEU 345 0.818 11 0 11 QD2 LEU 345 0.728 13 0 11 H ARG 346 7.543 10 0 13 HA ARG 346 3.980 4 0 5 QB ARG 346 1.924 4 0 9 QG ARG 346 1.647 1 0 4 QD ARG 346 3.254 7 0 9 H PHE 347 7.650 8 0 9 HA PHE 347 4.429 2 0 9 HB2 PHE 347 3.273 2 0 10 HB3 PHE 347 3.035 6 0 10 QD PHE 347 7.244 16 0 24 QE PHE 347 7.368 16 0 24 HZ PHE 347 7.180 15 0 16 H ARG 348 8.370 8 0 11 HA ARG 348 3.834 8 0 12 QB ARG 348 1.783 5 0 8 QG ARG 348 1.618 5 0 7 QD ARG 348 2.841 8 0 4 HE ARG 348 9.927 6 0 3 H CYS 349 8.028 7 0 8 HA CYS 349 4.529 1 0 4 HB2 CYS 349 3.081 2 0 4 HB3 CYS 349 2.883 2 0 4 H PHE 350 6.894 9 0 12 HA PHE 350 4.141 4 0 5 HB2 PHE 350 3.259 4 0 9 HB3 PHE 350 2.614 4 0 9 QD PHE 350 7.023 13 1 13 QE PHE 350 7.291 13 1 17 H HIS 351 7.725 6 0 9 HA HIS 351 4.724 2 0 8 HB2 HIS 351 2.961 10 0 6 HB3 HIS 351 2.874 11 0 6 HD2 HIS 351 7.036 3 0 3 HE1 HIS 351 8.158 7 0 4 H TYR 352 8.296 12 0 10 HA TYR 352 4.101 18 0 8 QB TYR 352 2.784 9 0 13 QD TYR 352 6.816 24 3 19 QE TYR 352 6.541 25 3 17 H GLU 353 8.449 8 0 11 HA GLU 353 4.233 12 0 8 HB2 GLU 353 1.973 9 0 10 HB3 GLU 353 1.791 11 0 10 QG GLU 353 2.152 16 0 11 H GLU 354 8.438 20 0 7 HA GLU 354 3.831 8 0 6 QB GLU 354 2.017 4 0 5 QG GLU 354 2.264 11 0 4 H ALA 355 8.401 9 0 11 HA ALA 355 4.279 8 0 4 QB ALA 355 1.433 10 0 7 H THR 356 7.716 8 0 11 HA THR 356 4.253 9 0 8 HB THR 356 4.290 10 0 10 QG2 THR 356 1.283 14 0 17 H GLY 357 7.616 14 0 8 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 18 0 14 HB3 PRO 358 2.074 18 0 14 HG2 PRO 358 2.261 10 0 9 HG3 PRO 358 2.195 6 0 9 HD2 PRO 358 4.091 11 0 10 HD3 PRO 358 3.815 13 0 10 H GLN 359 8.491 17 0 16 HA GLN 359 3.955 10 0 13 QB GLN 359 2.109 5 0 10 HG2 GLN 359 2.502 6 0 7 HG3 GLN 359 2.449 6 0 7 HE21 GLN 359 7.618 12 0 12 HE22 GLN 359 6.913 9 0 12 H GLU 360 8.578 9 0 9 HA GLU 360 4.223 9 0 9 HB2 GLU 360 2.125 13 0 9 HB3 GLU 360 2.004 7 0 9 HG2 GLU 360 2.406 3 0 10 HG3 GLU 360 2.354 4 0 10 H ALA 361 7.789 11 0 10 HA ALA 361 4.316 7 0 13 QB ALA 361 1.893 24 0 21 H LEU 362 8.120 14 0 14 HA LEU 362 3.781 11 0 18 HB2 LEU 362 1.753 7 0 12 HB3 LEU 362 1.314 6 0 12 HG LEU 362 1.393 10 0 8 QD1 LEU 362 0.481 27 2 25 QD2 LEU 362 0.286 33 3 25 H ALA 363 7.728 5 0 8 HA ALA 363 4.101 2 0 7 QB ALA 363 1.549 9 0 9 H GLN 364 8.129 5 0 15 HA GLN 364 4.120 1 0 12 HB2 GLN 364 2.283 3 0 13 HB3 GLN 364 2.140 3 0 13 HG2 GLN 364 2.726 5 0 11 HG3 GLN 364 2.482 3 0 11 HE21 GLN 364 7.652 8 0 9 HE22 GLN 364 6.870 6 0 9 H LEU 365 8.628 11 0 15 HA LEU 365 3.917 6 0 14 HB2 LEU 365 1.946 8 0 13 HB3 LEU 365 1.349 8 0 13 HG LEU 365 0.976 7 0 10 QD1 LEU 365 0.752 22 0 39 QD2 LEU 365 0.598 23 0 39 H ARG 366 8.675 10 0 15 HA ARG 366 3.800 23 0 9 QB ARG 366 1.861 9 0 12 QG ARG 366 1.591 9 0 10 HD2 ARG 366 3.089 16 0 4 HD3 ARG 366 3.038 16 0 4 H GLU 367 7.387 8 0 11 HA GLU 367 4.212 5 0 6 QB GLU 367 2.121 10 0 8 HG2 GLU 367 2.374 3 0 12 HG3 GLU 367 2.254 2 0 12 H LEU 368 8.514 13 0 14 HA LEU 368 4.067 2 0 13 HB2 LEU 368 2.162 2 0 11 HB3 LEU 368 1.515 2 0 11 HG LEU 368 2.039 1 0 10 QD1 LEU 368 1.047 9 0 24 QD2 LEU 368 0.967 7 0 24 H CYS 369 8.588 4 0 13 HA CYS 369 3.116 10 0 9 HB2 CYS 369 2.601 9 0 14 HB3 CYS 369 2.508 11 0 14 H ARG 370 7.962 7 0 10 HA ARG 370 3.616 5 0 13 QB ARG 370 1.978 10 0 10 HG2 ARG 370 1.745 9 0 7 HG3 ARG 370 1.528 7 0 7 HD2 ARG 370 3.228 9 0 5 HD3 ARG 370 3.164 9 0 5 H GLN 371 8.308 13 0 11 HA GLN 371 3.978 6 0 7 QB GLN 371 2.140 9 0 7 HG2 GLN 371 2.706 4 0 7 HG3 GLN 371 2.449 7 0 7 HE21 GLN 371 7.863 6 0 9 HE22 GLN 371 6.725 5 0 9 H TRP 372 7.345 17 0 11 HA TRP 372 4.888 2 0 5 HB2 TRP 372 3.321 9 0 8 HB3 TRP 372 2.763 10 0 8 HD1 TRP 372 7.177 16 0 4 HE3 TRP 372 7.113 11 0 4 HE1 TRP 372 10.324 15 0 6 HZ3 TRP 372 7.099 8 0 2 HZ2 TRP 372 7.364 17 0 11 HH2 TRP 372 7.397 13 0 6 H LEU 373 7.992 12 0 12 HA LEU 373 3.235 10 0 8 HB2 LEU 373 1.257 7 0 12 HB3 LEU 373 0.972 32 0 12 HG LEU 373 0.790 8 0 11 QD1 LEU 373 0.281 17 0 36 QD2 LEU 373 -0.640 19 0 36 H ARG 374 8.350 15 0 14 HA ARG 374 4.132 4 0 7 HB2 ARG 374 1.921 15 0 5 HB3 ARG 374 1.798 8 0 5 QG ARG 374 1.586 12 0 7 QD ARG 374 3.195 7 0 4 HA PRO 375 4.349 10 0 6 QB PRO 375 2.088 5 0 5 QG PRO 375 1.986 10 0 5 HD2 PRO 375 3.999 11 0 8 HD3 PRO 375 3.178 12 0 8 H GLU 376 9.829 13 0 12 HA GLU 376 4.193 4 0 5 QB GLU 376 1.990 4 0 7 HG2 GLU 376 2.387 3 0 8 HG3 GLU 376 2.284 5 0 8 H VAL 377 7.781 8 0 11 HA VAL 377 4.425 4 0 7 HB VAL 377 2.191 5 0 7 QG1 VAL 377 0.901 28 0 11 QG2 VAL 377 0.884 13 0 11 H ARG 378 8.027 9 0 11 HA ARG 378 4.631 5 0 6 HB2 ARG 378 1.703 7 0 8 HB3 ARG 378 1.528 6 0 8 HG2 ARG 378 1.769 10 0 11 HG3 ARG 378 1.479 5 0 11 HD2 ARG 378 3.063 24 0 5 HD3 ARG 378 2.772 10 0 5 H SER 379 8.542 16 0 9 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 6 HB3 SER 379 3.996 4 0 6 H LYS 380 9.093 10 0 12 HA LYS 380 3.790 13 0 9 HB2 LYS 380 1.873 10 0 9 HB3 LYS 380 1.498 10 0 9 HG2 LYS 380 1.622 4 0 8 HG3 LYS 380 1.168 5 0 8 QD LYS 380 1.742 9 0 8 HE2 LYS 380 3.081 11 0 9 HE3 LYS 380 2.984 10 0 9 H GLU 381 8.707 15 0 12 HA GLU 381 3.833 8 0 7 HB2 GLU 381 2.013 16 0 6 HB3 GLU 381 1.939 14 0 6 HG2 GLU 381 2.417 9 0 6 HG3 GLU 381 2.220 4 0 6 H GLN 382 7.849 14 0 12 HA GLN 382 3.952 18 0 5 QB GLN 382 1.998 3 0 4 QG GLN 382 2.445 13 0 3 H MET 383 8.241 17 0 11 HA MET 383 3.662 11 0 11 HB2 MET 383 2.220 11 0 12 HB3 MET 383 1.664 11 0 12 HG2 MET 383 2.595 12 0 8 HG3 MET 383 2.149 10 0 8 QE MET 383 1.774 25 0 16 H LEU 384 8.048 8 0 12 HA LEU 384 3.763 10 0 17 QB LEU 384 1.756 20 0 12 HG LEU 384 1.819 5 0 4 QD1 LEU 384 0.738 28 0 18 H GLU 385 7.872 16 0 9 HA GLU 385 4.073 6 0 11 QB GLU 385 2.122 6 0 10 HG2 GLU 385 2.390 9 0 6 HG3 GLU 385 2.259 5 0 6 H LEU 386 7.190 20 0 15 HA LEU 386 4.190 17 0 7 HB2 LEU 386 1.765 8 0 7 HB3 LEU 386 1.338 9 0 7 HG LEU 386 1.806 13 0 10 QD1 LEU 386 0.667 15 0 15 QD2 LEU 386 0.888 16 0 15 H LEU 387 7.569 15 0 20 HA LEU 387 4.495 5 0 10 HB2 LEU 387 2.327 10 0 16 HB3 LEU 387 1.690 5 0 16 HG LEU 387 1.809 10 0 14 QD1 LEU 387 0.738 18 0 26 QD2 LEU 387 0.999 21 0 26 H VAL 388 8.961 16 0 14 HA VAL 388 3.716 11 0 14 HB VAL 388 2.323 7 0 7 QG1 VAL 388 0.905 32 2 35 QG2 VAL 388 1.112 21 0 35 H LEU 389 8.509 23 0 13 HA LEU 389 3.935 15 0 15 HB2 LEU 389 2.266 8 0 11 HB3 LEU 389 1.333 8 0 11 HG LEU 389 1.732 7 0 5 QD1 LEU 389 0.814 16 0 15 QD2 LEU 389 0.736 16 0 15 H GLU 390 7.747 16 0 8 HA GLU 390 4.037 3 0 4 QB GLU 390 2.471 6 0 5 QG GLU 390 2.139 2 0 3 H GLN 391 7.918 13 0 10 HA GLN 391 3.969 11 0 7 QB GLN 391 1.685 4 0 16 HG2 GLN 391 1.838 8 0 12 HG3 GLN 391 1.279 7 0 12 HE21 GLN 391 6.673 6 0 7 HE22 GLN 391 6.443 4 0 7 H PHE 392 9.154 16 0 12 HA PHE 392 3.992 11 0 10 HB2 PHE 392 3.102 6 0 16 HB3 PHE 392 3.051 12 0 16 QD PHE 392 6.917 19 2 20 QE PHE 392 7.048 25 2 20 HZ PHE 392 6.891 14 1 12 H LEU 393 8.134 15 0 13 HA LEU 393 3.752 12 0 19 HB2 LEU 393 1.930 9 0 15 HB3 LEU 393 1.369 7 0 15 HG LEU 393 1.996 12 0 15 QD1 LEU 393 0.933 15 0 27 QD2 LEU 393 0.796 15 0 27 H GLY 394 7.775 16 0 7 HA2 GLY 394 3.757 5 0 5 HA3 GLY 394 3.788 5 0 5 H ALA 395 7.614 11 0 9 HA ALA 395 4.497 1 0 3 QB ALA 395 1.612 32 1 10 H LEU 396 6.934 14 0 13 HA LEU 396 4.066 15 0 11 HB2 LEU 396 1.544 10 0 17 HB3 LEU 396 0.918 12 1 17 HG LEU 396 1.874 8 0 12 QD1 LEU 396 0.540 21 0 34 QD2 LEU 396 -0.073 25 2 34 HA PRO 397 4.765 6 0 8 HB2 PRO 397 2.582 12 0 12 HB3 PRO 397 2.034 4 0 12 HG2 PRO 397 2.284 12 0 16 HG3 PRO 397 2.099 9 0 16 HD2 PRO 397 3.818 10 0 18 HD3 PRO 397 3.236 14 0 18 HA PRO 398 4.161 16 0 10 HB2 PRO 398 2.399 5 0 7 HB3 PRO 398 1.988 11 0 7 HG2 PRO 398 2.187 4 0 7 HG3 PRO 398 2.101 15 0 7 HD2 PRO 398 3.897 2 0 10 HD3 PRO 398 3.835 11 0 10 H GLU 399 9.547 8 0 16 HA GLU 399 4.151 9 0 5 QB GLU 399 2.045 7 0 7 QG GLU 399 2.338 11 0 11 H ILE 400 7.361 22 0 17 HA ILE 400 4.010 11 0 17 HB ILE 400 1.815 15 0 16 QG2 ILE 400 0.898 15 0 31 HG12 ILE 400 1.577 11 0 16 HG13 ILE 400 1.165 12 0 16 QD1 ILE 400 0.878 21 0 23 H GLN 401 8.498 20 0 13 HA GLN 401 3.561 13 0 17 HB2 GLN 401 2.056 14 0 10 HB3 GLN 401 1.950 13 0 10 HG2 GLN 401 2.374 16 0 17 HG3 GLN 401 2.052 14 0 17 HE21 GLN 401 7.621 14 0 15 HE22 GLN 401 6.714 12 0 15 H ALA 402 8.082 10 0 8 HA ALA 402 4.132 9 0 7 QB ALA 402 1.446 8 0 10 H ARG 403 7.356 22 0 14 HA ARG 403 4.182 12 0 9 HB2 ARG 403 1.995 6 0 16 HB3 ARG 403 1.916 7 0 16 HG2 ARG 403 1.833 10 0 9 HG3 ARG 403 1.744 7 0 9 QD ARG 403 3.244 10 0 11 H VAL 404 7.966 16 0 10 HA VAL 404 3.797 8 0 12 HB VAL 404 1.965 7 0 7 QQG VAL 404 0.870 15 0 29 H GLN 405 8.577 12 0 13 HA GLN 405 3.973 4 0 5 QB GLN 405 2.094 5 0 10 QG GLN 405 2.400 16 0 10 HE21 GLN 405 7.257 9 0 6 HE22 GLN 405 6.696 8 0 6 H GLY 406 8.067 6 0 9 QA GLY 406 3.951 10 0 3 H GLN 407 7.462 12 0 9 HA GLN 407 4.327 16 0 4 QB GLN 407 2.299 5 0 8 QG GLN 407 2.438 5 0 10 HE21 GLN 407 7.486 8 0 7 HE22 GLN 407 6.899 8 0 7 H ARG 408 8.017 12 0 9 HA ARG 408 4.315 16 0 8 HB2 ARG 408 1.764 4 0 6 HB3 ARG 408 1.710 4 0 6 QG ARG 408 1.528 9 0 6 HD2 ARG 408 3.271 5 0 5 HD3 ARG 408 3.145 5 0 5 HA PRO 409 4.462 6 0 9 HB2 PRO 409 1.990 12 0 14 HB3 PRO 409 1.886 9 0 14 HG2 PRO 409 2.105 5 0 14 HG3 PRO 409 1.749 5 0 14 HD2 PRO 409 3.661 8 0 13 HD3 PRO 409 3.599 8 0 13 H GLY 410 8.920 14 0 4 HA2 GLY 410 3.819 7 0 6 HA3 GLY 410 4.280 4 0 6 H SER 411 7.454 16 0 12 HA SER 411 5.020 5 0 5 HB2 SER 411 4.309 7 0 9 HB3 SER 411 3.993 8 0 9 HA PRO 412 3.979 16 0 9 HB2 PRO 412 2.097 15 0 9 HB3 PRO 412 1.908 9 0 9 HG2 PRO 412 2.536 14 0 9 HG3 PRO 412 1.822 12 0 9 HD2 PRO 412 4.133 11 0 10 HD3 PRO 412 3.806 12 0 10 H GLU 413 8.930 18 0 16 HA GLU 413 3.798 27 0 8 HB2 GLU 413 2.016 14 0 8 HB3 GLU 413 1.918 14 0 8 HG2 GLU 413 2.465 11 0 5 HG3 GLU 413 2.224 9 0 5 H GLU 414 7.829 10 0 11 HA GLU 414 4.087 11 0 5 QB GLU 414 2.113 10 0 11 HG2 GLU 414 2.390 8 0 10 HG3 GLU 414 2.270 10 0 10 H ALA 415 7.947 16 0 14 HA ALA 415 3.936 19 0 12 QB ALA 415 1.405 16 0 20 H ALA 416 8.507 24 0 7 HA ALA 416 3.924 18 0 7 QB ALA 416 1.247 24 0 10 H ALA 417 7.760 17 0 8 HA ALA 417 4.241 9 0 8 QB ALA 417 1.522 12 0 8 H LEU 418 7.833 8 0 11 HA LEU 418 4.192 5 0 10 HB2 LEU 418 2.120 6 0 12 HB3 LEU 418 1.466 6 0 12 HG LEU 418 1.934 5 0 13 QD1 LEU 418 0.930 14 0 19 QD2 LEU 418 0.913 13 0 19 H VAL 419 7.903 14 0 14 HA VAL 419 3.487 9 0 14 HB VAL 419 2.270 6 0 9 QG1 VAL 419 1.094 16 0 30 QG2 VAL 419 0.982 22 0 30 H ASP 420 8.391 6 0 11 HA ASP 420 4.562 1 0 9 HB2 ASP 420 2.804 5 0 7 HB3 ASP 420 2.719 6 0 7 H GLY 421 7.966 9 0 11 QA GLY 421 3.976 6 0 4 H LEU 422 7.645 3 0 12 HA LEU 422 4.310 4 0 7 HB2 LEU 422 1.848 6 0 10 HB3 LEU 422 1.569 7 0 10 HG LEU 422 1.934 6 0 10 QD1 LEU 422 0.867 10 0 27 QD2 LEU 422 0.866 14 0 27 H ARG 423 7.804 9 0 15 HA ARG 423 4.326 7 0 8 QB ARG 423 1.973 4 0 7 HG2 ARG 423 1.822 11 0 8 HG3 ARG 423 1.753 11 0 8 QD ARG 423 3.322 10 0 9 H ARG 424 8.002 4 0 8 HA ARG 424 4.366 0 0 6 HB2 ARG 424 1.897 1 0 6 HB3 ARG 424 1.799 0 0 6 QG ARG 424 1.680 1 0 6 QD ARG 424 3.221 0 0 4 H GLU 425 8.249 4 0 10 HA GLU 425 4.588 0 0 7 HB2 GLU 425 2.058 6 0 6 HB3 GLU 425 1.935 6 0 6 QG GLU 425 2.304 5 0 6 HA PRO 426 4.437 1 0 6 HB2 PRO 426 2.312 0 0 6 HB3 PRO 426 1.981 0 0 6 QG PRO 426 2.067 0 0 7 HD2 PRO 426 3.822 1 0 10 HD3 PRO 426 3.732 0 0 10 H GLY 427 8.491 0 0 6 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 0 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 : 4919 unassigned : 369 in n15no.peaks : 89 in c13no.peaks : 182 in c13ar.peaks : 31 in fc12no.peaks : 67 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4418 with unique assignment : 3058 with short-range assignment |i-j|<=1: 2925 with medium-range assignment 1<|i-j|<5 : 753 with long-range assignment |i-j|>=5: 740 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 451 with compatible reference assignment : 635 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 3783