Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 4.46 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 3.5-4.3 1789=99, 2.1/1928=90...(17) Violated in 0 structures by 0.00 A. Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 48 + HE ARG 48 OK 100 100 - 100 Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HE ARG 44 + HE ARG 44 OK 99 99 - 100 Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.5 3.5=100 HA LEU 62 - H GLU 67 far 0 60 0 - 5.8-6.7 HA GLU 113 - H GLU 367 far 0 96 0 - 6.3-7.1 HA GLU 81 - H GLU 67 far 0 76 0 - 8.7-10.2 HA LYS 80 - H GLU 67 far 0 83 0 - 9.4-9.9 HA ARG 48 - H GLU 67 far 0 73 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 2.9=100 HA PRO 109 - H VAL 104 far 0 72 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.5-2.7 123=91, 716/1654=60...(6) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 99 2.7-2.8 124=91, 4.6/710=40...(8) Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.98: H ALA 43 + H ARG 44 OK 98 99 100 98 2.5-2.7 121=91, 1654/722=56...(6) H ALA 42 - H ARG 44 far 0 97 0 - 4.3-4.5 HE21 GLN 71 - H ARG 44 far 0 100 0 - 8.5-9.9 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 = 0.96: H ARG 44 + H LEU 45 OK 96 98 100 98 2.7-2.8 122=78, 715/4.6=37...(8) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.7-3.0 126=98, 665/685=52...(11) 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 99 2.7-3.0 125=86, 685/665=48...(11) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.97 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ARG 46 OK 91 92 100 99 4.5-4.9 3.6/1576=75, 3.0/663=72...(4) Violated in 0 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.86: HA GLU 41 + H ARG 44 OK 86 99 100 87 3.1-3.7 129/123=42, 130/124=40...(5) HA ALA 95 - H GLU 54 far 0 53 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.63: HA GLU 41 + H ALA 43 OK 63 92 100 69 3.8-4.3 160/121=69 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.70: HA GLU 41 + H LEU 45 OK 70 100 100 70 4.1-4.7 160/124=70 Violated in 0 structures by 0.00 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 3.4-3.8 4.5=84, 2.7/674=76...(7) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.5-2.8 136=91, 743/675=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 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.6-3.6 3.6=100 HA ALA 42 - H ARG 44 far 0 80 0 - 4.7-4.9 HA LEU 96 - H GLU 354 far 0 95 0 - 7.0-9.4 HA LEU 68 - H ARG 44 far 0 72 0 - 7.1-8.0 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.3-7.9 HA LEU 96 - H GLU 54 far 0 95 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.93: H CYS 49 + H ARG 48 OK 93 96 100 98 2.4-2.6 138=96, 4.6/747=32, 759/1958=23 Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.5-2.8 132=99, 675/743=42...(6) HE21 GLN 101 - H ARG 48 far 0 57 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.1-2.9 4.7=91, 101/3.6=73...(9) Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + H CYS 49 OK 87 100 100 87 2.4-2.6 135=77, 747/763=27, 1958/759=20 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 2 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.4-2.6 141=100, 3.0/756=34...(9) HE22 GLN 64 - H CYS 49 far 0 78 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.3-4.4 143=94, 796/3.0=88...(6) H GLU 90 - H PHE 50 far 0 76 0 - 10.0-10.6 Violated in 2 structures by 0.00 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.4-2.6 139=98, 756/3.0=34...(9) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 99 2.5-3.2 75=92, 81/796=71...(5) HD2 HIS 51 + H HIS 51 OK 96 100 100 96 2.4-3.8 320=71, 4.0/782=49...(4) Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.49 A increased from 4.23 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.3-4.4 140=100, 3.0/796=90...(6) HE22 GLN 64 - H HIS 51 far 0 78 0 - 5.8-8.3 HE22 GLN 59 - H HIS 351 far 0 81 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 2.9-3.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 61 - H ARG 48 far 0 99 0 - 9.1-9.4 Violated in 20 structures by 4.56 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.0-4.2 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 7.2-7.7 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 = 0.91: QD TYR 52 + H TYR 52 OK 91 92 100 99 3.1-3.7 2.3/791=87, 62=81...(4) QD TYR 52 - H TYR 352 far 0 92 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.0-3.4 61=98, 3.7/2073=71...(7) QD TYR 52 - H GLU 353 far 0 99 0 - 7.6-9.4 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 1 assignment used, quality = 0.79: HA HIS 51 + H TYR 52 OK 79 100 100 80 2.2-2.3 3.6=70, 3.0/2054=32 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.91: QD PHE 50 + H TYR 52 OK 91 92 100 99 4.2-4.5 2070/2.9=68, 75/4.6=55...(6) HD2 HIS 51 - H TYR 52 far 0 100 0 - 5.5-5.8 QE PHE 92 - H TYR 52 far 0 97 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 1.9-2.1 154=96, 1707/3.0=64...(6) H HIS 51 - H ALA 55 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 1.9-2.1 153=100, 3.0/1707=65...(6) H ASP 120 - H THR 356 far 0 97 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 2 out of 4 assignments used, quality = 0.98: HB THR 56 + H THR 56 OK 94 97 100 97 2.2-2.4 110/3.0=47, 4.0=45...(10) HA THR 56 + H THR 56 OK 65 65 100 100 2.8-2.9 3.0=100 HA ALA 55 - H THR 56 far 0 100 0 - 3.4-3.5 HA LEU 122 - H THR 356 far 0 57 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.89: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.9-2.9 3.0=100 HA GLU 53 - H ALA 55 far 0 60 0 - 3.7-5.0 HB THR 56 - H ALA 55 far 0 63 0 - 3.8-4.1 HA THR 56 - H ALA 55 far 0 98 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.7-2.9 2.9=100 HA3 GLY 57 - H GLY 357 far 0 92 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 2 assignments used, quality = 0.99: H GLU 53 + H GLY 57 OK 96 98 100 98 1.7-3.6 2093/823=61, 1775/827=56...(8) H GLU 54 + H GLY 57 OK 84 100 100 84 4.6-4.8 2.9/2185=63, 4.6/822=46 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 2 assignments used, quality = 0.65: HA GLU 41 + H ARG 44 OK 65 79 100 82 3.1-3.7 3.6/579=40, 129/121=38...(5) HA ALA 95 - H GLU 54 far 0 76 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 0 out of 5 assignments used, quality = 0.00: H LEU 62 - H GLN 59 far 0 97 0 - 6.1-6.5 H LEU 93 - H GLN 359 far 0 100 0 - 7.8-9.1 H LEU 62 - H GLN 359 far 0 97 0 - 8.1-8.4 H GLN 64 - H GLN 59 far 0 100 0 - 8.7-8.9 H LEU 93 - H GLN 59 far 0 100 0 - 9.8-10.4 Violated in 20 structures by 1.09 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.94: H ALA 61 + H GLN 59 OK 94 98 100 96 4.2-4.4 172/4.6=59, 872/3.6=54...(6) H ALA 61 - H GLN 359 far 0 98 0 - 6.8-7.3 H GLY 94 - H GLN 359 far 0 76 0 - 7.2-8.7 H GLY 94 - H GLN 59 far 0 76 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 5.19 A increased from 4.61 A): 2 out of 8 assignments used, quality = 0.74: HE21 GLN 59 + H GLN 359 OK 58 98 60 99 4.2-5.7 1.7/164=91, 844/3.0=47...(7) H ALA 95 + H GLN 359 OK 37 95 90 43 4.7-6.2 1112/3352=32...(4) HE21 GLN 59 - H GLN 59 far 0 98 0 - 5.4-6.3 H GLY 57 - H GLN 59 far 0 97 0 - 5.8-6.3 H ALA 95 - H GLN 59 far 0 95 0 - 6.3-7.2 HE21 GLN 101 - H GLN 359 far 0 99 0 - 7.9-10.4 HE21 GLN 64 - H GLN 59 far 0 71 0 - 8.5-9.2 H GLY 57 - H GLN 359 far 0 97 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.90: HE22 GLN 59 + H GLN 359 OK 90 97 93 100 4.3-4.9 167=96, 1.7/163=42...(9) HE22 GLN 59 - H GLN 59 far 0 97 0 - 4.9-5.8 H LEU 96 - H GLN 359 far 0 97 0 - 5.4-6.8 QD PHE 92 - H GLN 359 far 0 99 0 - 5.6-6.2 H LEU 96 - H GLN 59 far 0 97 0 - 7.2-7.9 QD PHE 92 - H GLN 59 far 0 99 0 - 7.2-8.0 Violated in 3 structures by 0.02 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: H GLN 59 - HE21 GLN 359 far 5 100 5 - 4.2-5.7 H GLN 59 - HE21 GLN 59 far 0 100 0 - 5.4-6.3 H ALA 116 - HE21 GLN 59 far 0 97 0 - 7.2-7.9 H LEU 89 - HE21 GLN 359 far 0 95 0 - 8.4-9.9 H ALA 116 - HE21 GLN 359 far 0 97 0 - 8.7-10.0 H LEU 89 - HE21 GLN 59 far 0 95 0 - 9.6-12.1 Violated in 19 structures by 0.50 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 2.8-5.3 H ALA 95 - HE22 GLN 359 far 0 99 0 - 2.9-6.5 H ALA 95 - HE22 GLN 59 far 0 99 0 - 7.4-8.6 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 8.0-11.6 H GLY 57 - HE22 GLN 359 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.73 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.92: H GLN 59 + HE22 GLN 359 OK 92 100 93 100 4.3-4.9 164=97, 4.3/2169=46...(10) H GLN 59 - HE22 GLN 59 far 0 100 0 - 4.9-5.8 H ALA 116 - HE22 GLN 59 far 0 97 0 - 7.7-8.7 H ALA 116 - HE22 GLN 359 far 0 97 0 - 8.6-10.2 H LEU 89 - HE22 GLN 359 far 0 95 0 - 9.0-9.7 Violated in 2 structures by 0.02 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 2.8-5.3 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 3.1-5.3 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 3.5-5.0 H LEU 96 - HE21 GLN 359 far 0 100 0 - 7.2-9.5 H LEU 96 - HE21 GLN 59 far 0 100 0 - 8.5-10.6 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 3.5-3.6 3.6=100 HA PRO 58 - H GLN 359 far 0 100 0 - 5.4-5.8 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 98 98 3.5-4.5 1.8/831=83, 3.7/832=63...(4) HA3 GLY 57 - H GLN 359 far 0 92 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 5.48 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.94: H LEU 62 + H GLU 60 OK 94 95 100 100 4.9-5.3 177/174=90, 2215/3.5=78...(7) H GLN 64 - H GLU 60 far 0 78 0 - 6.3-6.6 H LEU 93 - H GLU 360 far 0 65 0 - 8.2-8.9 H LEU 62 - H GLU 360 far 0 95 0 - 9.5-9.9 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 5 assignments used, quality = 0.97: H ALA 61 + H GLU 60 OK 97 99 100 99 2.8-2.9 174=87, 891/2250=37...(9) H GLY 94 - H GLU 360 far 0 78 0 - 8.5-9.2 H GLY 94 - H GLU 60 far 0 78 0 - 8.8-10.0 H ALA 61 - H GLU 360 far 0 99 0 - 8.9-9.4 H ARG 123 - H GLU 360 far 0 99 0 - 9.3-10.8 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 5 assignments used, quality = 0.99: H LEU 62 + H ALA 61 OK 99 100 100 100 3.0-3.2 177=98, 882/892=54...(8) H GLN 64 - H ALA 61 far 0 100 0 - 4.7-4.9 H LEU 93 - H ALA 61 far 0 98 0 - 8.1-8.8 H LEU 62 - H ALA 361 far 0 100 0 - 9.1-9.8 H LEU 93 - H ALA 361 far 0 98 0 - 9.5-10.4 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 2.8-2.9 172=99, 2250/891=42...(9) H GLU 60 - H ALA 361 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: H GLU 60 - H LEU 62 far 0 98 0 - 4.9-5.3 H CYS 69 - H LEU 62 far 0 100 0 - 9.3-10.1 H GLU 60 - H LEU 362 far 0 98 0 - 9.5-9.9 Violated in 20 structures by 0.96 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.91: H ALA 63 + H LEU 62 OK 91 100 100 91 2.9-3.1 899/883=43, 901/885=32...(9) H ALA 117 - H LEU 362 far 0 60 0 - 6.6-7.4 H GLU 90 - H LEU 62 far 0 90 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.28 A increased from 3.09 A): 1 out of 4 assignments used, quality = 1.00: H ALA 61 + H LEU 62 OK 100 100 100 100 3.0-3.2 173=100, 892/882=55...(8) H GLY 94 - H LEU 62 far 0 92 0 - 6.6-8.6 H ALA 61 - H LEU 362 far 0 100 0 - 9.1-9.8 H GLY 94 - H LEU 362 far 0 92 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 0 out of 2 assignments used, quality = 0.00: H ALA 61 - H ALA 63 far 0 99 0 - 4.2-4.5 H GLY 94 - H ALA 63 far 0 78 0 - 8.7-10.8 Violated in 20 structures by 1.04 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.89: H GLN 64 + H ALA 63 OK 89 99 100 90 2.5-2.7 180=69, 911/900=43...(6) H LEU 62 - H ALA 63 far 17 100 18 - 2.9-3.1 H LEU 93 - H ALA 363 far 0 97 0 - 9.7-10.6 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 = 0.98: H ALA 63 + H GLN 64 OK 98 99 100 100 2.5-2.7 179=98, 900/911=54...(6) H ALA 117 - H GLN 364 far 0 73 0 - 5.3-6.3 H HIS 51 - H GLN 64 far 0 97 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.81: H LEU 65 + H GLN 64 OK 81 83 100 98 2.3-2.7 201=75, 931/909=35...(13) H ARG 66 - H GLN 64 far 0 65 0 - 4.4-4.9 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 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 7.4-8.1 H PHE 50 - HE21 GLN 64 far 0 68 0 - 8.0-9.1 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 3 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 364 far 0 95 0 - 8.8-10.1 H PHE 47 - HE22 GLN 64 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: HA THR 56 - HE22 GLN 64 far 0 65 0 - 5.8-7.1 HB THR 56 - HE22 GLN 64 far 0 97 0 - 6.5-7.7 Violated in 20 structures by 1.67 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 - HE21 GLN 64 far 0 63 0 - 5.0-5.7 HB THR 56 - HE21 GLN 64 far 0 100 0 - 6.2-6.8 HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.6-11.0 Violated in 20 structures by 0.76 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 2 out of 5 assignments used, quality = 0.94: HE22 GLN 59 + H LEU 362 OK 87 90 100 96 2.6-3.5 1852/2.9=50, 3.5/880=45...(11) QD PHE 92 + H LEU 362 OK 52 96 60 90 4.4-4.9 2.2/132=75, 147/2313=28...(6) QD PHE 92 - H LEU 62 far 0 96 0 - 5.1-5.9 HE22 GLN 59 - H LEU 62 far 0 90 0 - 5.7-7.9 H LEU 96 - H LEU 62 far 0 100 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + H LEU 362 OK 99 99 100 100 2.4-3.1 132=97, 111/2215=58...(9) QE PHE 92 - H LEU 62 far 0 99 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.85 A increased from 4.57 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.2-4.8 2339/912=83, 908/3.4=82...(16) H LEU 62 - HE21 GLN 64 far 0 97 0 - 7.8-8.2 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 7.9-10.2 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 - 7.5-9.4 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 0 57 0 - 6.5-8.1 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 9.0-9.5 Violated in 20 structures by 2.65 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + H GLN 71 OK 99 100 100 100 2.4-2.6 225=99, 2341/275=48...(6) QE PHE 47 - H GLN 71 far 0 87 0 - 7.6-8.1 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.91: H CYS 69 + H ARG 70 OK 91 96 100 96 2.7-2.8 198=84, 984/2551=35...(5) H LEU 65 - H ARG 70 far 0 63 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.55 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.85: H GLU 67 + H ARG 70 OK 85 99 100 85 4.3-4.5 3.0/196=72, 199/194=29...(5) QE PHE 47 - H ARG 70 far 0 95 0 - 5.9-6.3 HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.8-9.2 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.85: HA GLU 67 + H ARG 70 OK 85 97 100 87 3.8-4.0 3.0/195=54, 220/222=33...(5) Violated in 0 structures by 0.00 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.92: H ARG 70 + H CYS 69 OK 92 95 100 98 2.7-2.8 194=90, 4.6/986=38...(5) H LEU 73 - H CYS 69 far 0 89 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.13 A increased from 3.89 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 47 + H CYS 69 OK 94 95 100 100 3.6-4.1 91=85, 2.2/96=69...(8) H GLU 67 + H CYS 69 OK 88 99 100 88 3.9-4.1 963/959=60, 3.5/8158=47 HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.7-8.2 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.7-3.2 96=87, 2.2/91=72...(11) Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 99 2.3-2.7 181=83, 909/931=45...(13) H LEU 62 - H LEU 65 far 0 93 0 - 4.4-4.7 H LEU 93 - H LEU 65 far 0 100 0 - 9.0-10.0 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 93 100 100 3.5-3.8 180/201=78, 3.0/934=66...(9) H ALA 117 - H LEU 365 far 0 87 0 - 7.3-8.2 H HIS 51 - H LEU 65 far 0 89 0 - 9.0-9.8 H GLU 90 - H LEU 65 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.18 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 62 + H LEU 65 OK 92 92 100 100 3.5-4.1 2368/936=54, 3.6/202=49...(12) HA ARG 66 - H LEU 65 far 0 100 0 - 5.3-5.4 HA GLU 113 - H LEU 365 far 0 100 0 - 5.6-6.3 HA3 GLY 94 - H LEU 65 far 0 99 0 - 8.4-11.2 Violated in 2 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.4-3.5 3.6=100 HA ALA 63 + H LEU 65 OK 23 97 25 95 3.9-4.3 2.1/934=61, 3.6/201=60...(4) HA PHE 50 - H LEU 65 far 0 60 0 - 7.3-8.1 HA GLU 114 - H LEU 365 far 0 71 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA ALA 116 - H LEU 365 far 0 100 0 - 7.9-8.2 HA LEU 89 - H LEU 65 far 0 97 0 - 9.3-10.0 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 1 assignment used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 99 3.0-3.6 3665=80, 2330/931=62...(6) Violated in 0 structures by 0.00 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.85 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.94: H GLN 64 + H ARG 66 OK 94 100 100 94 4.4-4.9 3.6/213=70, 181/4.6=67...(4) H LEU 62 - H ARG 66 far 0 93 0 - 5.7-6.2 Violated in 1 structures by 0.00 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + H ARG 66 OK 99 100 100 99 2.5-2.7 210=96, 952/941=46...(9) QE PHE 47 - H ARG 66 far 0 83 0 - 4.7-5.0 HH2 TRP 72 - H ARG 66 far 0 98 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.99: H ARG 66 + H GLU 67 OK 99 99 100 100 2.5-2.7 209=99, 941/952=47...(9) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 62 - H ARG 66 far 0 92 0 - 3.5-4.4 HA GLU 113 - H ARG 366 far 0 100 0 - 4.9-5.8 HA LYS 80 - H ARG 66 far 0 99 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.6-3.6 3.6=100 HA ALA 116 - H ARG 366 far 0 99 0 - 9.1-9.5 HA LEU 89 - H ARG 66 far 0 100 0 - 9.3-9.9 HA GLN 59 - H ARG 66 far 0 73 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 4.18 A increased from 3.72 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 63 + H ARG 66 OK 99 100 100 99 3.6-4.3 2319=94, 3.6/208=45...(6) HA GLN 64 - H ARG 66 far 0 90 0 - 4.7-5.1 HA GLU 114 - H ARG 366 far 0 89 0 - 8.1-9.0 HD2 PRO 112 - H ARG 366 far 0 60 0 - 9.4-10.4 Violated in 3 structures by 0.01 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.72: HA GLN 64 + H GLU 67 OK 72 99 100 73 3.3-3.6 2466/951=36...(4) HA ALA 63 - H GLU 67 far 0 97 0 - 3.9-4.5 HA GLU 114 - H GLU 367 far 0 71 0 - 8.2-9.0 HA PHE 50 - H GLU 67 far 0 60 0 - 9.5-10.5 HA ARG 74 - H GLU 67 far 0 83 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.9-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.81: H LEU 68 + H GLU 67 OK 81 85 100 96 2.5-2.6 963=80, 973/3.3=47...(6) H ALA 116 - H GLU 367 far 0 68 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.8-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 5.50 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.86: HA GLU 67 + H GLN 71 OK 86 89 100 97 5.3-5.5 196/222=78, 4.9/2516=64...(4) HA3 GLY 39 - H GLN 71 far 0 90 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.5-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.85: H ARG 70 + H GLN 71 OK 85 95 100 90 2.7-2.9 3.4/276=49, 4.6=42...(7) H LEU 73 - H GLN 71 far 0 89 0 - 4.3-4.8 H GLU 41 - H GLN 71 far 0 96 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.4-2.5 224=100, 3453/1191=59...(6) H ARG 103 - H GLU 99 far 0 98 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.97: H GLU 99 + H ILE 100 OK 97 100 100 98 2.4-2.5 223=74, 1191/3453=49...(6) H GLU 99 - H ARG 103 far 0 99 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + H TRP 72 OK 98 99 100 99 2.4-2.6 193=94, 275/2341=46...(6) H TYR 52 - H ILE 100 far 0 73 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 7 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 87 93 100 93 2.3-2.6 315=66, 750/228=30...(10) H VAL 104 + H ARG 103 OK 85 88 100 96 2.4-2.7 486=70, 3.6/239=36...(11) H ARG 70 - H TRP 72 far 0 90 0 - 3.8-3.9 H VAL 104 - H ILE 100 far 0 83 0 - 6.1-7.0 H GLU 41 - H TRP 72 far 0 92 0 - 7.8-8.8 H ARG 124 - H ARG 103 far 0 65 0 - 8.5-10.4 H GLY 121 - H ARG 103 far 0 88 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + H TRP 72 OK 98 100 100 99 2.2-3.2 1.8/229=74, 2640=69...(9) QB TYR 52 - H ILE 100 far 0 75 0 - 7.9-9.5 HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.95: HB2 TRP 72 + H TRP 72 OK 95 100 100 95 2.2-3.2 1.8/228=69, 2645=58...(6) QD ARG 123 - H ILE 100 far 0 90 0 - 5.5-8.6 QD ARG 123 - H ARG 103 far 0 94 0 - 5.9-9.1 Violated in 0 structures by 0.00 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.94: H ALA 102 + H ARG 103 OK 94 98 100 96 2.8-3.0 458=81, 3.0/242=50...(6) H ALA 102 - H ILE 100 far 0 96 0 - 3.7-4.2 H GLY 106 - H ARG 103 far 0 99 0 - 4.9-5.5 H LEU 84 - H TRP 72 far 0 63 0 - 8.6-9.3 H GLY 106 - H ILE 100 far 0 97 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 5 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 98 2.5-2.6 454=84, 1136/3495=30...(12) H GLN 101 - H ARG 103 far 0 92 0 - 4.0-4.8 H LEU 68 - H TRP 72 far 0 90 0 - 6.6-6.9 H GLY 127 - H ARG 103 far 0 79 0 - 6.6-13.4 H GLN 59 - H ILE 400 far 0 83 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.68 A increased from 2.95 A): 4 out of 17 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 88 98 90 100 3.8-3.8 1674=82, 2.1/3495=69...(17) QD1 ILE 100 + H ILE 100 OK 85 97 88 100 3.6-3.8 2.1/237=81, 3488=79...(19) QD1 LEU 122 + H ARG 103 OK 61 75 95 85 3.0-4.0 3994=40, 726/486=24...(10) QQG VAL 104 + H ARG 103 OK 49 81 60 99 3.2-4.5 3.3/486=61, 4.4/239=43...(13) QD2 LEU 122 - H ARG 103 poor 20 73 28 - 3.4-4.7 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.2-4.8 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.4-4.7 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.9-5.7 QD1 LEU 122 - H ILE 100 far 0 78 0 - 5.2-5.8 QQG VAL 104 - H ILE 100 far 0 85 0 - 5.3-6.4 QD1 ILE 100 - H ARG 103 far 0 94 0 - 6.6-7.0 QG2 VAL 77 - H TRP 72 far 0 89 0 - 7.3-7.8 HB3 LEU 96 - H ARG 103 far 0 57 0 - 7.8-8.4 QD2 LEU 86 - H TRP 72 far 0 90 0 - 8.0-9.9 QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.1-9.2 QG1 VAL 77 - H TRP 72 far 0 83 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 3.0-3.4 1.8/237=81, 3490=70...(16) HG13 ILE 100 - H ARG 103 far 0 98 0 - 6.2-6.7 HG3 LYS 80 - H TRP 72 far 0 89 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.83 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.64: QD1 LEU 96 + H ILE 100 OK 64 92 70 100 4.4-5.1 1609/1674=75...(9) QD1 LEU 96 - H ARG 103 far 0 89 0 - 5.1-6.3 Violated in 7 structures by 0.10 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 12 assignments used, quality = 1.00: HB ILE 100 + H ILE 100 OK 99 100 100 99 2.5-2.7 3495=49, 3.0/237=41...(20) HG2 ARG 103 + H ARG 103 OK 47 87 58 95 2.3-4.3 1.8/3562=38, 448/3568=35...(11) HG2 ARG 103 - H ILE 100 far 0 90 0 - 5.1-7.2 HB ILE 100 - H ARG 103 far 0 99 0 - 5.5-6.0 HG LEU 87 - H TRP 72 far 0 87 0 - 6.3-8.7 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.5-6.9 HG LEU 84 - H TRP 72 far 0 90 0 - 6.7-9.0 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.8-10.3 HG2 ARG 123 - H ILE 100 far 0 100 0 - 8.2-10.4 HG LEU 86 - H TRP 72 far 0 84 0 - 9.5-12.5 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.9-10.7 HG2 GLN 91 - H TRP 72 far 0 67 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 1 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 2.0-2.3 1.8/233=59, 3492=56...(18) QG ARG 74 - H TRP 72 far 0 89 0 - 3.7-5.1 QB ALA 43 - H TRP 72 far 0 51 0 - 3.7-4.1 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.4-5.7 HG12 ILE 100 - H ARG 103 far 0 98 0 - 6.5-7.1 HB3 LEU 122 - H ILE 100 far 0 96 0 - 8.1-8.9 QG ARG 66 - H TRP 72 far 0 85 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 - H ARG 103 far 0 98 0 - 3.7-4.1 HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.9-2.9 2.9=98, 3.0/3568=36...(10) HA GLU 99 - H ILE 100 far 0 87 0 - 3.5-3.5 HA PRO 98 - H ILE 100 far 0 97 0 - 4.5-4.6 HA GLU 99 - H ARG 103 far 0 90 0 - 4.9-5.9 HA PRO 98 - H ARG 103 far 0 99 0 - 6.0-6.9 HA ARG 103 - H ILE 100 far 0 89 0 - 7.6-8.6 HA LEU 118 - H ARG 103 far 0 71 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.62 A increased from 3.41 A): 1 out of 7 assignments used, quality = 0.98: HD3 PRO 97 + H ILE 100 OK 98 99 100 99 3.4-3.6 2.3/3418=47, 3.0/246=46...(11) QD ARG 103 - H ARG 103 far 2 99 3 - 2.0-4.5 QD ARG 103 - H ILE 100 far 0 97 0 - 4.8-8.2 HA LEU 73 - H TRP 72 far 0 95 0 - 5.0-5.1 HD2 ARG 70 - H TRP 72 far 0 90 0 - 5.4-6.0 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.9-8.5 QD ARG 46 - H TRP 72 far 0 82 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 16 assignments used, quality = 0.00: QB ARG 70 - H TRP 72 far 0 60 0 - 4.3-4.5 HB VAL 104 - H ARG 103 far 0 95 0 - 4.3-6.0 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.8-5.4 HB3 GLN 101 - H ILE 100 far 0 99 0 - 5.7-5.8 HG LEU 122 - H ARG 103 far 0 87 0 - 6.0-6.9 HB VAL 104 - H ILE 100 far 0 92 0 - 6.5-9.4 HB3 GLU 125 - H ARG 103 far 0 89 0 - 7.2-12.3 HG LEU 122 - H ILE 100 far 0 83 0 - 7.6-8.5 QB ARG 123 - H ILE 100 far 0 77 0 - 7.9-10.0 QB ARG 123 - H ARG 103 far 0 81 0 - 7.9-9.4 HB2 LEU 93 - H ARG 103 far 0 78 0 - 8.0-10.5 HB2 LEU 93 - H ILE 100 far 0 75 0 - 8.7-11.4 QB ARG 46 - H TRP 72 far 0 55 0 - 9.0-9.5 HB2 LEU 65 - H TRP 72 far 0 93 0 - 9.6-10.7 HB3 PRO 126 - H ARG 103 far 0 60 0 - 9.7-15.1 HG LEU 118 - H ARG 103 far 0 87 0 - 9.7-10.8 Violated in 20 structures by 1.02 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 102 + H ARG 103 OK 94 100 100 94 2.4-2.9 1794=79, 3.0/230=45...(5) QB ALA 102 - H ILE 100 far 0 98 0 - 4.3-4.7 QB ALA 55 - H ILE 400 far 0 95 0 - 5.5-9.0 QB ALA 55 - H ARG 403 far 0 97 0 - 6.7-11.1 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.9-8.2 QB ALA 42 - H TRP 72 far 0 95 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.92: QG GLU 99 + H ILE 100 OK 92 93 100 98 1.9-3.0 2.1/3453=62, 3450=55...(8) QG GLU 99 - H ARG 103 far 0 90 0 - 5.3-6.8 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.8-6.5 HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.4-6.8 HB2 LEU 87 - H TRP 72 far 0 58 0 - 7.9-8.6 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.28 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 101 + H ARG 103 OK 96 97 100 100 3.6-4.2 3522=89, 3.6/230=72...(9) HA GLN 101 - H ILE 100 far 0 94 0 - 5.1-5.2 HD3 PRO 109 - H ARG 103 far 0 65 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 5.02 A increased from 4.01 A): 2 out of 13 assignments used, quality = 0.98: HD2 PRO 97 + H ILE 100 OK 97 97 100 100 4.8-4.9 1.8/240=100, 2.3/3418=85...(10) HA VAL 104 + H ARG 103 OK 23 65 35 100 5.0-5.2 3.0/486=93, 2.6/3583=76...(7) QA GLY 128 - H ARG 103 far 2 93 3 - 4.9-14.1 HD3 PRO 98 - H ILE 100 far 0 94 0 - 5.7-5.8 HA GLU 54 - H ILE 400 far 0 97 0 - 6.5-8.9 HA ARG 66 - H TRP 72 far 0 65 0 - 7.2-7.5 QA GLY 128 - H ILE 100 far 0 90 0 - 7.8-18.3 HD3 PRO 58 - H ILE 400 far 0 96 0 - 7.9-10.6 HA VAL 104 - H ILE 100 far 0 62 0 - 8.6-9.7 HD2 PRO 40 - H TRP 72 far 0 72 0 - 8.7-9.7 HD3 PRO 98 - H ARG 103 far 0 97 0 - 9.2-10.1 HD2 PRO 97 - H ARG 103 far 0 99 0 - 9.5-10.1 HD2 PRO 126 - H ARG 103 far 0 100 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 99 3.6-3.7 3.0/240=70, 2.3/3418=63...(8) HB2 CYS 69 - H TRP 72 far 0 95 0 - 5.1-5.5 HD3 ARG 44 - H TRP 72 far 0 94 0 - 6.6-8.2 HB2 PRO 97 - H ARG 103 far 0 81 0 - 8.3-9.2 HG2 MET 83 - H TRP 72 far 0 92 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.96: HA CYS 69 + H TRP 72 OK 96 100 100 96 3.0-3.3 2538=78, 2553/228=45...(6) HD2 ARG 66 - H TRP 72 far 0 76 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 H TRP 72 - HE1 TRP 72 far 0 73 0 - 6.7-6.8 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 8.4-9.2 H LEU 86 - HE1 TRP 72 far 0 95 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 - HE1 TRP 72 far 0 85 0 - 8.2-9.1 Violated in 20 structures by 3.39 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.93: QB PRO 40 + HE1 TRP 72 OK 93 95 100 99 3.5-4.3 220/2.6=94, ~51=48...(6) HB3 TRP 72 - HE1 TRP 72 far 0 93 0 - 5.0-5.3 HA ARG 44 - HE1 TRP 72 far 0 90 0 - 6.7-7.5 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 87 - HE1 TRP 72 far 0 57 0 - 6.1-7.0 HG2 GLU 41 - HE1 TRP 72 far 0 85 0 - 7.0-8.8 HG3 GLU 76 - HE1 TRP 72 far 0 95 0 - 9.8-11.1 Violated in 20 structures by 1.50 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 3.3-4.3 186/2.8=63, 3.0/263=54...(11) HB2 CYS 69 - HE1 TRP 72 far 0 92 0 - 8.0-8.5 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 8.2-10.0 Violated in 20 structures by 1.08 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.50 A increased from 5.17 A): 1 out of 4 assignments used, quality = 0.81: HB2 ARG 44 + HE1 TRP 72 OK 81 89 95 96 4.4-5.6 3.0/263=71, 4.0/253=70...(5) HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 9.3-10.9 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 9.8-11.1 Violated in 9 structures by 0.03 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.50 A increased from 5.13 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 43 - HE1 TRP 72 far 0 99 0 - 6.0-6.9 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 6.1-8.9 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 9.5-10.1 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 9.8-13.0 Violated in 2 structures by 0.01 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 86 - HE1 TRP 72 far 0 100 0 - 5.6-6.9 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 6.3-7.2 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 7.6-8.5 Violated in 20 structures by 0.80 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HE1 TRP 72 far 0 92 0 - 5.3-7.1 Violated in 20 structures by 0.93 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 73 + HE1 TRP 72 OK 93 98 95 100 3.7-5.0 2.1/262=70, 195/2.8=68...(13) HB3 ARG 44 - HE1 TRP 72 far 0 100 0 - 5.6-6.9 Violated in 1 structures by 0.01 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 3.1-4.7 1791=95, 198/2.8=86...(11) Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.87: HG3 ARG 44 + HE1 TRP 72 OK 87 100 88 100 4.2-5.6 199/2.8=80, 3.0/253=80...(10) Violated in 4 structures by 0.03 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 0 out of 8 assignments used, quality = 0.00: HB3 GLU 41 - HE1 TRP 72 far 0 99 0 - 5.9-7.7 HG LEU 87 - HE1 TRP 72 far 0 85 0 - 6.5-8.7 QE MET 83 - HE1 TRP 72 far 0 90 0 - 6.9-7.8 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 7.0-9.5 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 8.5-9.2 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 8.9-10.0 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 9.4-10.4 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 9.9-11.9 Violated in 20 structures by 0.75 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 3.4-3.5 3.5=100 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 9.0-10.2 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.3 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.8-9.9 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 8.9-10.0 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.9-10.7 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 3.8-3.9 3.5=100 Violated in 1 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.75 A increased from 4.00 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 3.7-4.6 2467=100, 270/1.7=97...(6) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 8.8-12.8 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.9-3.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLU 67 + HE21 GLN 71 OK 97 100 100 97 2.9-3.7 2469=70, 2467/1.7=50...(6) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.9-2.2 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 0 76 0 - 6.5-7.4 HA ARG 44 - H GLN 71 far 0 83 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 3.3-3.5 2628=79, 1.8/271=79...(7) Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: HD3 ARG 70 + H GLN 71 OK 96 97 100 100 2.4-3.8 3.3/276=78, 1.8/274=71...(8) HD3 PRO 75 - H GLN 71 far 0 71 0 - 6.0-6.7 HD2 ARG 44 - H GLN 71 far 0 57 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.77 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.81: HD2 ARG 70 + H GLN 71 OK 81 81 100 100 3.8-4.8 1.8/273=86, 3.3/276=84...(7) HB2 PHE 47 - H GLN 71 far 0 73 0 - 6.5-7.0 HA LEU 73 - H GLN 71 far 0 93 0 - 7.0-7.4 QD ARG 46 - H GLN 71 far 0 100 0 - 9.7-11.1 Violated in 2 structures by 0.01 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.95: QB GLN 71 + H GLN 71 OK 95 97 100 98 2.5-2.6 3.4=74, 2.5/271=50...(10) QB GLU 67 - H GLN 71 far 0 98 0 - 6.3-6.5 HG3 MET 83 - H GLN 71 far 0 85 0 - 7.9-11.5 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.3-9.6 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.67: QB ARG 70 + H GLN 71 OK 67 71 100 95 2.3-2.7 4.0=60, 3.4/222=45...(9) QG PRO 75 - H GLN 71 far 0 89 0 - 7.0-7.8 QB GLU 76 - H GLN 71 far 0 95 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 5.50 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.67: QD1 LEU 84 + H GLN 71 OK 67 93 73 100 5.0-5.7 2996/3.5=88, 2573/4.0=79...(4) QD1 LEU 87 - H GLN 71 far 0 93 0 - 6.5-7.3 QD1 LEU 65 - H GLN 71 far 0 100 0 - 9.6-10.5 Violated in 9 structures by 0.05 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.39 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 68 + H GLN 71 OK 98 100 100 98 4.7-5.3 809/2516=85, 2507/271=67...(5) QD2 LEU 87 - H GLN 71 far 0 60 0 - 5.9-7.1 HG LEU 65 - H GLN 71 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.97: QB GLN 71 + HE21 GLN 71 OK 97 97 100 99 3.4-3.8 4.0=99 QB GLU 67 - HE21 GLN 71 far 0 98 0 - 4.8-5.5 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.8-4.1 4.0=100 QB GLU 67 - HE22 GLN 71 far 0 98 0 - 5.7-6.4 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 68 + HE22 GLN 71 OK 96 100 100 96 2.8-3.5 282/1.7=71, 2507/3.5=52...(5) QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 3.1-3.9 281/1.7=88, 2507/3.5=59...(5) QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.84: QD1 LEU 73 + H TRP 72 OK 84 85 100 99 3.5-4.0 1928/315=71, 4.9/291=55...(9) ?HB3 LEU 73 - H TRP 72 poor 13 42 100 32 4.3-4.7 1002/291=12, 755/315=12 HB3 ARG 44 - H TRP 72 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.50 A increased from 4.86 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - H ILE 100 far 0 98 0 - 5.7-6.1 QD2 LEU 96 - H ARG 103 far 0 100 0 - 7.4-8.3 Violated in 20 structures by 0.24 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.79 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.95: HG2 ARG 70 + H GLN 71 OK 95 95 100 100 3.9-4.7 2.5/276=95, 1195/3.5=72...(8) QD LYS 80 - H GLN 71 far 0 90 0 - 6.4-9.8 QE MET 83 - H GLN 71 far 0 90 0 - 7.2-7.7 QB LEU 84 - H GLN 71 far 0 100 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 5.22 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.58: QG ARG 74 + H GLN 71 OK 58 93 100 63 4.5-5.2 2655/3.5=62 QG ARG 66 - H GLN 71 far 0 85 0 - 6.9-8.0 QB ALA 63 - H GLN 71 far 0 76 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 - H GLY 128 far 0 85 0 - 6.0-14.0 Violated in 20 structures by 4.75 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 2.4-2.8 290=100, 997/4.0=44...(10) H ARG 48 - H LEU 73 far 0 76 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.4-2.8 289=98, 4.0/997=44...(10) H ARG 70 - H ARG 74 far 0 60 0 - 5.1-5.4 H GLU 41 - H ARG 74 far 0 63 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.93: H TRP 72 + H ARG 74 OK 93 100 100 94 3.6-4.1 315/290=58, 2671/3.0=45...(6) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 8.1-8.5 QE PHE 47 - H ARG 74 far 0 87 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.42 A increased from 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 74 OK 100 100 100 100 5.1-5.2 305=100, 311/994=75...(6) Violated in 0 structures by 0.00 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.9-1.9 295=100, 1027/1028=44...(9) H LEU 84 - H VAL 77 far 0 68 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.4-2.6 307=77, 1007/1028=37...(9) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 98 1.9-1.9 293=86, 1028/1027=39...(9) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.9-4.1 306=99, 294/295=81...(8) Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 4.3-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 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; 4.86 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 99 4.6-4.7 3.5/295=89, 3.0/296=77...(4) Violated in 0 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 75 - H ARG 78 far 0 100 0 - 6.2-6.4 HB3 SER 79 - H ARG 78 far 0 100 0 - 6.7-7.0 Violated in 20 structures by 0.94 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.3-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.50 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.96: HD2 PRO 75 + H VAL 77 OK 96 100 100 96 5.3-5.5 310/294=81, 1735/1028=67 HB3 SER 79 - H VAL 77 far 0 100 0 - 8.4-8.6 HA GLN 71 - H VAL 77 far 0 90 0 - 9.4-9.7 Violated in 1 structures by 0.00 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 5.1-5.2 292=91, 994/311=72...(6) Violated in 0 structures by 0.00 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.9-4.1 296=100, 295/294=81...(8) H LEU 84 - H GLU 76 far 0 87 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.4-2.6 294=100, 1028/1007=45...(9) Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 3.1-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.97: HD2 PRO 75 + H GLU 76 OK 97 100 100 97 3.0-3.2 1.8/311=77, 304/294=42...(6) HA GLN 71 - H GLU 76 far 0 73 0 - 7.3-7.7 HB3 SER 79 - H GLU 76 far 0 99 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.80: HD3 PRO 75 + H GLU 76 OK 80 83 100 97 4.0-4.2 1.8/310=79, 2705=46...(6) QD ARG 74 - H GLU 76 far 17 100 18 - 4.5-5.3 Violated in 0 structures by 0.00 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 4.40 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 75 + H ARG 74 OK 100 100 100 100 3.8-4.3 2706=100, 1.8/994=92...(8) HA GLN 71 - H ARG 74 far 16 90 18 - 4.4-4.9 Violated in 0 structures by 0.00 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 2.8-3.2 2610=97, 319/290=41...(12) Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.90: H TRP 72 + H LEU 73 OK 90 97 100 93 2.3-2.6 226=46, 228/750=39...(10) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.59: HD1 TRP 72 + H LEU 73 OK 59 63 100 94 3.8-4.3 3.9/750=57, 3.9/2646=49...(6) Violated in 1 structures by 0.00 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.78: HA ARG 70 + H LEU 73 OK 78 98 100 80 3.6-4.0 2610/290=64, 1904/753=32 Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + H SER 79 OK 97 97 100 100 4.1-4.5 349=96, 1070/1034=65...(5) Violated in 0 structures by 0.00 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 4.3-4.3 4.6=97, 2.9/328=87...(9) Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 5.00 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H SER 79 OK 96 97 100 100 4.6-4.9 340=90, 347/349=68...(6) H GLU 85 - H SER 79 far 0 96 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.6-4.6 4.7=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 - H SER 79 far 0 83 0 - 9.9-10.7 Violated in 20 structures by 5.32 A. Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.73: HB3 SER 79 + H SER 79 OK 73 97 95 79 2.9-3.6 4.2=59, 1.8/330=31, 332/4.7=26 HD2 PRO 75 - H SER 79 far 0 95 0 - 9.0-9.3 Violated in 1 structures by 0.01 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 74 100 83 90 2.1-3.5 1.8/326=70, 4.2=56...(4) HA VAL 77 - H SER 79 far 0 89 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 96 2.6-2.8 3.6=75, 3.0/1035=45...(7) Violated in 0 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.6-2.7 4.4=100 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 74 100 83 90 2.1-3.5 1.8/326=70, 4.2=56...(4) HA VAL 77 - H SER 79 far 0 89 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.4 3.6=100 HB2 SER 79 + H LYS 80 OK 97 100 100 97 2.8-4.1 4.5=73, 1.8/332=67...(6) HA VAL 77 - H LYS 80 far 0 89 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.6-3.3 4.5=92, 326/4.7=51...(4) HD2 PRO 75 - H LYS 80 far 0 100 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.6-8.0 HA ARG 66 - H LYS 80 far 0 92 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 99 2.6-2.7 4.4=78, 4.1/1049=59...(8) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.5-2.8 339=82, 4.5/1050=36...(10) H GLU 85 - H GLU 81 far 0 96 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 81 OK 94 95 100 100 4.3-4.6 350=89, 347/335=78...(6) Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.96: H LEU 84 + H GLU 81 OK 96 97 100 98 4.7-4.9 2917/3.0=72, 353/336=66...(4) H ARG 78 - H GLU 81 far 0 97 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H MET 83 + H GLN 82 OK 99 99 100 100 2.4-2.6 347=96, 336/335=32...(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 1 assignment used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.5-2.8 335=93, 1050/4.5=38...(10) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 4.97 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.93: H SER 79 + H GLN 82 OK 93 93 100 100 4.6-4.9 322=89, 1031/4.3=62...(6) Violated in 0 structures by 0.00 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.90: HB2 SER 79 + H GLN 82 OK 81 100 100 81 2.3-4.1 344/335=55, 4.2/340=45...(4) HA SER 79 + H GLN 82 OK 45 100 58 78 4.4-4.6 3.0/340=55, 1644/1646=37 Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 4.58 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.91: HB2 SER 79 + H GLU 81 OK 91 100 93 98 3.7-4.9 1.8/346=90, 4.5/334=53...(5) HA SER 79 - H GLU 81 far 17 100 18 - 4.5-4.8 Violated in 3 structures by 0.02 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.71: HB3 SER 79 + H GLU 81 OK 71 89 93 86 3.3-4.3 1.8/344=62, 4.5/334=42, 2846=37 HA GLN 82 - H GLU 81 far 0 65 0 - 5.1-5.4 HD2 PRO 75 - H GLU 81 far 0 83 0 - 8.7-9.6 Violated in 2 structures by 0.02 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.92: H GLN 82 + H MET 83 OK 92 97 100 95 2.4-2.6 338=74, 335/350=26...(8) H GLU 85 - H MET 83 far 0 96 0 - 3.8-4.5 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.4-2.7 353=85, 1078/4.1=35...(12) H ARG 78 - H MET 83 far 0 68 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H MET 83 OK 98 98 100 100 4.1-4.5 320=93, 1034/1070=65...(5) H LEU 89 - H MET 83 far 0 73 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.80 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 4.3-4.6 336=94, 335/347=84...(6) Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.4-2.7 348=94, 4.1/1078=38...(12) Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 1 out of 2 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.8-3.1 355=90, 1087/1079=55...(7) H GLN 82 - H LEU 84 far 0 68 0 - 3.8-4.1 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.8-3.1 354=100, 1079/1087=58...(7) H ARG 78 - H GLU 85 far 0 68 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + H GLU 85 OK 93 95 100 99 3.8-4.5 353/354=82, 3.6/385=62...(5) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.83 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 99 4.1-4.7 363/360=81, 3017/3.5=63...(7) Violated in 0 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 99 2.4-2.8 360=91, 383/3.5=33...(9) HZ PHE 47 - H GLU 85 far 0 76 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.4-2.8 363=94, 1108/1096=33...(15) Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.99: H GLU 85 + H LEU 86 OK 99 100 100 100 2.4-2.8 358=94, 3.5/383=36...(9) H GLN 82 - H LEU 86 far 0 68 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.8-4.1 354/360=79, 2.9/383=69...(7) Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.4-4.2 370=81, 364/359=73...(10) Violated in 0 structures by 0.00 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.4-2.8 359=100, 1096/1108=34...(15) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.8-5.3 HD1 TRP 72 - H LEU 87 far 0 87 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 2.2-2.4 369=88, 1123/1104=38...(14) Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.5-2.8 401=98, 1130/1117=59...(7) H LEU 68 - H VAL 88 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.95: H LEU 89 + H LEU 87 OK 95 99 100 96 3.7-4.3 365/369=73, 3088/3.6=57...(5) H LEU 68 - H LEU 87 far 0 100 0 - 9.6-10.4 H SER 79 - H LEU 87 far 0 71 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 4.1-4.6 405=100, 404/401=78...(6) H ALA 63 - H VAL 88 far 0 90 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.89: H GLN 91 + H VAL 88 OK 68 85 90 88 4.7-5.0 4.7/405=51, 3155/2.9=48...(4) H GLU 85 + H VAL 88 OK 65 65 100 99 4.6-4.9 2.9/372=82, 3.5/3020=55...(6) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.2-2.4 364=96, 1104/1123=42...(14) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.4-4.2 362=98, 359/369=73...(10) HZ PHE 47 + H VAL 88 OK 23 92 25 100 3.9-4.8 321=70, 3153/2.9=67...(9) Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.1-3.7 3045=97, 3151/1121=60...(5) HA GLU 90 - H VAL 88 far 0 65 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 88 - H LEU 87 far 0 92 0 - 4.8-5.0 Violated in 20 structures by 0.92 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.45 A increased from 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 5.1-5.4 2.9/359=98, 347/3075=79...(4) Violated in 0 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.98 A increased from 4.68 A): 1 out of 3 assignments used, quality = 0.55: HA GLN 82 + H LEU 86 OK 55 100 95 58 4.4-5.0 385/360=57 HA LEU 89 - H LEU 86 far 0 83 0 - 7.2-8.1 HA PRO 112 - H LEU 86 far 0 73 0 - 9.1-9.8 Violated in 1 structures by 0.00 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.94: HA MET 83 + H LEU 86 OK 94 99 100 95 3.1-3.7 3062/3080=49, 3.5/361=43...(7) Violated in 0 structures by 0.00 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.5-4.4 3.5/360=69, 2.5/3009=63...(10) HA ARG 66 - H LEU 86 far 0 78 0 - 6.1-7.4 HD3 PRO 112 - H LEU 86 far 0 63 0 - 6.5-7.2 HA LYS 80 - H LEU 86 far 0 96 0 - 6.5-7.4 HA LEU 62 - H LEU 86 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.8-2.9 2.9=100 HA ALA 63 - H GLU 85 far 0 78 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.43 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.64: HA GLN 82 + H GLU 85 OK 64 96 93 72 4.0-4.7 3.6/356=53, 381/360=41 HA LEU 89 - H GLU 85 far 0 100 0 - 8.1-9.1 HA LEU 65 - H GLU 85 far 0 76 0 - 8.6-9.3 Violated in 2 structures by 0.02 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.5-3.6 3.5=100 HA LYS 80 - H GLU 85 far 0 96 0 - 5.1-6.0 HA ARG 66 - H GLU 85 far 0 78 0 - 5.3-6.2 HD3 PRO 112 - H GLU 85 far 0 63 0 - 7.4-8.2 HA LEU 62 - H GLU 85 far 0 100 0 - 7.7-8.6 HA GLU 113 - H GLU 385 far 0 83 0 - 8.5-9.8 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 5 assignments used, quality = 0.97: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.8 2.9=100 HA LYS 80 + H LEU 84 OK 69 96 85 85 2.8-3.6 2861/1080=32...(8) HA ARG 66 - H LEU 84 far 0 78 0 - 5.2-5.6 HA LEU 62 - H LEU 84 far 0 100 0 - 9.6-10.2 HD3 PRO 112 - H LEU 84 far 0 63 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.97: H GLN 64 + HE22 GLN 64 OK 97 99 98 100 5.0-5.6 907/3.4=93, 908/3.4=93...(15) H LEU 62 - HE22 GLN 64 far 0 100 0 - 9.1-9.5 Violated in 3 structures by 0.02 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.65 A increased from 3.44 A): 1 out of 5 assignments used, quality = 0.64: HA GLU 60 + H ALA 63 OK 64 97 93 71 3.4-3.8 2225/900=57, 2247/179=18 HA ALA 117 - H ALA 363 far 0 99 0 - 5.2-5.7 HA GLU 67 - H ALA 63 far 0 78 0 - 8.0-8.5 HA2 GLY 57 - H ALA 63 far 0 68 0 - 9.5-10.6 HA THR 56 - H ALA 63 far 0 85 0 - 10.0-10.8 Violated in 5 structures by 0.02 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.1-5.2 HA GLU 114 - H ALA 363 far 0 92 0 - 6.1-6.4 HA GLU 85 - H ALA 63 far 0 60 0 - 8.8-9.9 HA TYR 52 - H ALA 63 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 113 + H ALA 363 OK 66 83 100 80 3.5-3.8 4.0/896=29, 3837/8311=26...(7) HA ARG 66 - H ALA 63 far 0 78 0 - 7.5-7.8 HA2 GLY 94 - H ALA 63 far 0 81 0 - 8.0-11.0 HA LEU 93 - H ALA 363 far 0 68 0 - 8.7-9.8 HD3 PRO 112 - H ALA 363 far 0 63 0 - 9.3-9.8 HA3 GLY 94 - H ALA 63 far 0 97 0 - 9.7-12.5 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: HA ALA 117 - H GLN 364 far 0 73 0 - 5.0-5.8 HA THR 56 - H GLN 64 far 0 96 0 - 9.3-9.8 HB THR 56 - H GLN 64 far 0 71 0 - 9.9-10.6 Violated in 20 structures by 1.51 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 63 - H GLN 64 far 0 73 0 - 3.5-3.6 HA PHE 50 - H GLN 64 far 0 90 0 - 7.2-8.1 HA TYR 52 - H GLN 64 far 0 73 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.24 A increased from 4.93 A): 1 out of 2 assignments used, quality = 0.92: HA GLN 64 + HE22 GLN 64 OK 92 95 98 100 4.6-5.2 159/3.4=84, 5.6=83...(16) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 5.9-8.0 Violated in 1 structures by 0.01 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.27 A increased from 4.68 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.6-5.1 159/912=89, 5.6=84...(15) HA PHE 50 - HE21 GLN 64 far 0 90 0 - 5.9-6.9 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 6.1-7.2 HA ALA 63 - HE21 GLN 64 far 0 73 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.92: H ARG 46 + H PHE 47 OK 92 99 100 94 2.3-2.5 3.5/677=42, 4.6=39...(9) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A): 0 out of 1 assignment used, quality = 0.00: H GLU 60 - H GLY 57 far 0 98 0 - 5.7-5.9 Violated in 20 structures by 0.30 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 92 - H GLY 357 far 0 97 0 - 8.1-9.1 HE22 GLN 59 - H GLY 357 far 0 96 0 - 8.7-10.3 QD PHE 92 - H GLY 357 far 0 90 0 - 9.5-10.8 Violated in 20 structures by 2.92 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.90: QE TYR 52 + H GLY 57 OK 90 96 100 95 3.5-4.8 48/4.8=63, 2183/2185=47...(7) QE TYR 52 - H GLY 357 far 0 96 0 - 5.3-6.8 Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.5-2.8 365=95, 1117/1130=58...(7) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - H GLU 90 far 0 99 0 - 5.4-6.0 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.1-7.0 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 8.4-9.4 Violated in 20 structures by 0.73 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.83: H GLN 91 + H GLU 90 OK 83 98 100 85 2.4-2.7 1157/1143=54, 4.7=50...(4) H ALA 115 - H GLU 90 far 0 83 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H LEU 89 + H GLU 90 OK 99 100 100 99 2.5-2.8 412=94, 4.0/1144=40...(6) H ALA 116 - H GLU 90 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 4.1-4.6 367=91, 401/404=74...(6) Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.93: H PHE 92 + H GLU 90 OK 93 95 100 98 3.5-3.9 413/403=78, 1164/1143=62...(4) Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.83: HA LEU 87 + H GLU 90 OK 83 100 100 83 3.0-3.6 3.5/405=50, 3204/1143=46 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - H GLU 90 far 0 96 0 - 5.5-6.1 Violated in 20 structures by 1.48 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.8-2.9 3.0=100 HA GLU 85 - H GLU 90 far 0 81 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.5 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 5.1-5.3 HA ALA 115 - H GLU 90 far 0 99 0 - 7.6-8.5 HA LEU 65 - H GLU 90 far 0 71 0 - 7.9-8.7 HA ALA 116 - H GLU 90 far 0 87 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 5.50 A increased from 4.88 A): 0 out of 7 assignments used, quality = 0.00: HD3 PRO 112 - H GLU 90 poor 18 65 28 - 5.5-5.8 HA LEU 93 - H GLU 90 far 0 65 0 - 7.8-8.3 HA LEU 84 - H GLU 90 far 0 90 0 - 8.0-8.7 HA LEU 62 - H GLU 90 far 0 100 0 - 8.3-8.8 HA2 GLY 94 - H GLU 90 far 0 78 0 - 9.0-9.4 HA ARG 66 - H GLU 90 far 0 81 0 - 9.5-10.0 HA3 GLY 94 - H GLU 90 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.5-2.8 404=97, 1144/4.0=40...(6) H GLY 94 - H GLN 101 far 0 70 0 - 8.0-8.4 H GLY 94 - H LEU 89 far 0 87 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 98 2.4-2.8 420=85, 4.0/1158=29...(10) 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 5 assignments used, quality = 0.84: HA ARG 48 + HE21 GLN 91 OK 84 97 100 86 3.0-4.6 1996=68, 1995/1.7=57 HD3 PRO 58 - HE21 GLN 91 far 0 99 0 - 9.2-11.4 HD3 PRO 98 - HE21 GLN 91 far 0 96 0 - 9.2-10.5 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 9.4-10.6 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.9-10.3 Violated in 2 structures by 0.00 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.95: HA GLN 91 + HE21 GLN 91 OK 93 100 100 93 3.3-4.1 1859=73, 1858/1.7=70 HA PHE 92 + HE21 GLN 91 OK 33 81 83 50 3.4-5.2 449/447=28, 380/4.0=24 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 7.0-8.9 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.6-9.0 HA GLN 59 - HE21 GLN 391 far 0 90 0 - 8.4-10.1 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.32: HA ALA 95 + HE21 GLN 91 OK 32 95 43 79 4.5-6.1 ~446=53, 3.0/447=49, 434/433=12 HA CYS 49 - HE21 GLN 91 lone 0 85 50 1 4.1-5.9 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 9.7-10.2 Violated in 12 structures by 0.18 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 8.0-10.6 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 4 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.8-3.0 421=99, 444/429=53...(6) H LEU 62 - H PHE 92 far 0 81 0 - 6.3-7.0 H GLN 64 - H PHE 92 far 0 96 0 - 8.9-9.6 H LEU 62 - H PHE 392 far 0 81 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.4-2.8 413=99, 1158/4.0=33...(10) H ALA 115 - H PHE 92 far 0 65 0 - 7.4-8.3 H VAL 119 - H PHE 92 far 0 89 0 - 9.4-10.0 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 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.8-3.0 419=96, 429/444=52...(6) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.6-2.8 438=93, 4.0/1176=38...(16) H LEU 62 - H GLY 94 far 0 81 0 - 6.6-8.6 H GLN 64 - H GLY 94 far 0 96 0 - 8.6-10.5 H LEU 62 - H GLY 394 far 0 81 0 - 9.6-11.0 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 = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.7-2.8 431=100, 1177/3.0=34...(11) H ALA 61 - H ALA 95 far 0 97 0 - 4.9-7.1 H ALA 61 - H ALA 395 far 0 97 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.8-4.2 4.6=100 HE22 GLN 59 - H PHE 392 far 0 100 0 - 5.8-6.5 H PHE 50 - H PHE 92 far 0 92 0 - 7.3-8.2 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.6-7.9 H LEU 96 - H PHE 92 far 0 71 0 - 8.4-8.6 HE22 GLN 59 - H PHE 92 far 0 100 0 - 8.8-10.4 QD PHE 92 - H PHE 392 far 0 99 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.67: QE PHE 47 + H PHE 92 OK 67 100 68 100 5.3-5.7 2397/1170=82...(7) Violated in 10 structures by 0.05 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 59 - H PHE 392 far 0 100 0 - 5.7-7.2 H ALA 95 - H PHE 92 far 0 100 0 - 5.8-6.3 HE21 GLN 59 - H PHE 92 far 0 100 0 - 7.5-9.9 HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.9-10.0 Violated in 5 structures by 0.02 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 7 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.4-3.5 3.6=98, 3.0/413=55...(6) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.7-2.7 2.9=100 HA PRO 112 - H PHE 92 far 0 100 0 - 5.1-5.6 HA GLN 59 - H PHE 92 far 0 76 0 - 7.6-9.1 HA GLN 59 - H PHE 392 far 0 76 0 - 8.3-8.6 HA GLN 105 - H PHE 92 far 0 100 0 - 9.5-11.0 HB3 SER 111 - H PHE 92 far 0 92 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 93 - H PHE 92 far 0 100 0 - 5.4-5.5 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.9-6.1 HA LEU 62 - H PHE 92 far 0 73 0 - 6.2-6.7 HA LEU 84 - H PHE 92 far 0 99 0 - 9.3-9.9 Violated in 20 structures by 0.55 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.82: HB2 PHE 92 + H PHE 92 OK 82 89 100 92 2.2-2.5 4.0=56, 444/421=37...(9) Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + H GLY 94 OK 98 99 100 99 4.1-4.2 419/422=76, 3.6/1861=66...(5) Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.7-2.8 423=98, 3.0/1177=33...(11) HE21 GLN 101 - H GLY 94 far 0 100 0 - 5.0-5.8 HE21 GLN 59 - H GLY 394 far 0 100 0 - 6.1-8.3 HE21 GLN 59 - H GLY 94 far 0 100 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.93: QD PHE 92 + H GLY 94 OK 93 93 100 99 4.0-4.3 107/3.6=58, 106/438=55...(10) H LEU 96 - H GLY 94 far 0 100 0 - 4.5-4.7 HE22 GLN 59 - H GLY 394 far 0 87 0 - 4.6-7.3 HE22 GLN 59 - H GLY 94 far 0 87 0 - 9.2-10.2 QD PHE 92 - H GLY 394 far 0 93 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.84: HE22 GLN 101 + H GLY 94 OK 68 96 73 98 4.3-4.9 ~455=58, 3302/2.9=58...(6) HE21 GLN 91 + H GLY 94 OK 50 60 100 83 2.7-3.3 447/431=60, 1859/1861=45...(4) HE22 GLN 105 - H GLY 94 far 0 99 0 - 6.2-7.4 Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.9-5.3 3.0/431=97, 2.1/1177=93...(4) HA LEU 87 - H GLY 94 far 0 100 0 - 9.4-10.0 Violated in 1 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.99: HA PHE 92 + H GLY 94 OK 89 93 100 95 3.4-3.7 3.6/422=52, 449/431=42...(7) HA GLN 91 + H GLY 94 OK 89 98 100 90 3.4-3.8 1861=65, 3.6/430=35...(5) HA GLN 59 - H GLY 394 far 0 76 0 - 6.9-8.7 HA GLN 59 - H GLY 94 far 0 76 0 - 7.1-8.3 HA PRO 112 - H GLY 94 far 0 100 0 - 7.9-8.7 HA GLN 105 - H GLY 94 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 2.9=99, 3.5/431=35...(7) HA3 GLY 94 + H GLY 94 OK 73 73 100 99 2.8-2.9 2.9=99, 3.5/431=35...(6) HA LEU 93 - H GLY 94 far 0 96 0 - 3.4-3.5 HA LEU 62 - H GLY 94 far 0 89 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 5.21 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 92 + H GLY 94 OK 100 100 100 100 4.8-5.1 444/422=85, 2.7/432=85...(4) HB2 CYS 49 - H GLY 94 far 0 85 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.6-2.8 422=99, 1176/4.0=39...(16) H ALA 61 - H LEU 93 far 0 97 0 - 8.1-8.8 H ALA 117 - H LEU 93 far 0 85 0 - 8.9-9.6 H ALA 61 - H LEU 393 far 0 97 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.92: H ALA 95 + H LEU 93 OK 92 97 95 100 4.3-4.6 431/422=74, 449/3.6=56...(9) HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.6-7.9 HE21 GLN 59 - H LEU 393 far 0 99 0 - 6.9-8.0 HE21 GLN 59 - H LEU 93 far 0 99 0 - 8.0-9.9 Violated in 2 structures by 0.01 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 7 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.0-2.7 106=84, 2.7/444=70...(14) HE22 GLN 59 - H LEU 393 far 0 100 0 - 5.8-7.3 HZ PHE 92 - H LEU 93 far 0 71 0 - 6.0-6.9 H LEU 96 - H LEU 93 far 0 87 0 - 6.2-6.7 H PHE 50 - H LEU 93 far 0 78 0 - 7.3-8.1 HE22 GLN 59 - H LEU 93 far 0 100 0 - 9.2-9.9 QD PHE 92 - H LEU 393 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - H LEU 93 far 0 100 0 - 7.1-7.5 Violated in 20 structures by 2.39 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 7 assignments used, quality = 0.98: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.5 3.6=100 HA GLN 91 + H LEU 93 OK 77 98 90 87 3.5-4.1 3.6/421=53, 1861/422=45...(4) HA PRO 112 - H LEU 93 far 0 100 0 - 5.7-6.6 HA GLN 59 - H LEU 393 far 0 76 0 - 7.1-8.6 HA GLN 105 - H LEU 93 far 0 100 0 - 7.4-8.3 HA GLN 59 - H LEU 93 far 0 76 0 - 7.9-8.7 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.95: HB2 PHE 92 + H LEU 93 OK 95 98 100 97 2.6-3.1 2.7/440=51, 3249=50...(7) Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.90: H LEU 96 + H ALA 95 OK 90 100 100 90 2.6-3.0 452=54, 3.7/1111=43...(8) HE22 GLN 59 - H ALA 395 far 4 87 5 - 2.9-6.5 QD PHE 92 - H ALA 95 far 0 93 0 - 3.6-4.9 HE22 GLN 59 - H ALA 95 far 0 87 0 - 7.4-8.6 QD PHE 92 - H ALA 395 far 0 93 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.71: HE22 GLN 91 + H ALA 95 OK 71 100 73 98 5.0-5.7 1.7/447=95, ~416=54 Violated in 9 structures by 0.05 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.49: HE21 GLN 91 + H ALA 95 OK 49 60 100 82 4.1-4.8 1.7/446=62, 416/3.0=32...(4) HE22 GLN 101 - H ALA 95 far 7 96 8 - 4.8-5.4 HE22 GLN 105 - H ALA 95 far 0 99 0 - 7.4-8.7 Violated in 1 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.8-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 7.3-8.3 HA ALA 95 - H ALA 395 far 0 95 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 4.35 A increased from 3.86 A): 1 out of 5 assignments used, quality = 0.89: HA PHE 92 + H ALA 95 OK 89 99 95 95 4.0-4.5 3232/3.0=58, 3.6/439=53...(6) HA GLN 91 - H ALA 95 far 0 89 0 - 6.1-6.6 HA PRO 112 - H ALA 95 far 0 99 0 - 8.8-9.3 HA GLN 105 - H ALA 95 far 0 95 0 - 9.5-11.0 HA ILE 100 - H ALA 95 far 0 73 0 - 9.8-10.3 Violated in 1 structures by 0.01 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 98 99 100 99 3.1-3.4 3.5=87, 2.9/431=54...(11) HA LEU 93 + H ALA 95 OK 91 96 100 95 3.2-3.3 3.6/431=45, 3274/1111=36...(12) HA3 GLY 94 + H ALA 95 OK 73 73 100 99 3.2-3.4 3.5=87, 2.9/431=54...(11) HA LEU 62 - H ALA 95 far 0 89 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 9 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.8-2.9 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.8-7.1 HA GLN 105 - H GLN 101 far 0 58 0 - 7.7-8.2 QA GLY 127 - H GLN 101 far 0 70 0 - 8.2-16.4 HA ALA 115 - H LEU 89 far 0 95 0 - 8.7-9.4 HA GLN 82 - H LEU 89 far 0 100 0 - 8.9-9.5 QA GLY 106 - H GLN 101 far 0 87 0 - 9.4-10.1 HA ALA 116 - H LEU 89 far 0 71 0 - 9.8-10.6 HA GLN 91 - H GLN 101 far 0 66 0 - 10.0-11.4 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 2.6-3.0 445=100, 1111/3.7=47...(8) HE21 GLN 101 + H LEU 96 OK 65 100 75 87 2.9-3.7 3.5/1184=31, 1198/4.1=28...(10) HE21 GLN 59 - H LEU 396 far 0 100 0 - 7.2-9.5 H GLY 57 - H LEU 396 far 0 100 0 - 7.7-9.3 HE21 GLN 59 - H LEU 96 far 0 100 0 - 8.5-10.6 H GLY 57 - H LEU 96 far 0 100 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.8-4.1 224/454=84, 466=80...(5) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 4 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.5-2.6 231=94, 3495/1136=35...(12) H ARG 103 - H GLN 101 far 0 97 0 - 4.0-4.8 QE PHE 47 - H LEU 89 far 0 87 0 - 6.0-6.5 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.80: HA3 GLY 94 + HE21 GLN 101 OK 80 90 100 89 2.9-3.2 3306/1.7=41, 3307=37...(7) HA2 GLY 94 - HE21 GLN 101 far 0 92 0 - 4.6-4.9 HA LEU 93 - HE21 GLN 101 far 0 83 0 - 5.2-6.5 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.97: HA3 GLY 94 + HE22 GLN 101 OK 87 90 100 97 1.9-2.3 455/1.7=79, 1.8/3302=53...(5) HA2 GLY 94 + HE22 GLN 101 OK 79 92 93 93 3.4-3.8 ~455=52, 3302=52...(5) HA LEU 93 - HE22 GLN 101 far 0 83 0 - 5.5-6.5 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.6-2.7 467=99, 1134/1213=59...(10) H GLY 127 - H ALA 102 far 0 96 0 - 8.7-15.9 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.8-3.0 230=98, 242/1795=57...(7) H ILE 100 - H ALA 102 far 0 100 0 - 3.7-4.2 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.0-3.4 3.6=100 HA ALA 95 - H LEU 396 far 0 100 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.90: HA3 GLY 94 + H LEU 96 OK 79 90 100 88 2.9-3.4 3.5/445=63, 4.8/1721=37...(5) HA2 GLY 94 + H LEU 96 OK 50 92 70 78 3.9-4.3 3.5/445=63, 4.8/1721=37 HA LEU 93 - H LEU 96 far 0 83 0 - 4.2-5.0 HA VAL 104 - H LEU 96 far 0 71 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 - H LEU 96 far 0 100 0 - 5.4-6.6 Violated in 20 structures by 1.13 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.7-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 5 68 8 - 4.7-6.0 QD ARG 103 - H LEU 96 far 0 97 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.9-2.9 2.9=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.4-3.4 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.5-7.0 HA ARG 103 - H GLU 99 far 0 68 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.96: HD3 PRO 98 + H GLU 99 OK 96 100 100 96 3.9-3.9 3.8/1190=68, 3445=66 HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.4-5.5 HA GLU 54 - H GLU 399 far 0 99 0 - 8.2-10.4 QA GLY 128 - H GLU 99 far 0 100 0 - 8.3-20.1 HD3 PRO 58 - H GLU 399 far 0 76 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.8-4.1 453=100, 454/224=91...(5) Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.6-2.7 457=93, 1213/1134=56...(10) H GLY 106 - H GLN 101 far 0 78 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 5.50 A increased from 4.85 A): 1 out of 4 assignments used, quality = 0.37: H LEU 96 + H GLN 101 OK 37 100 38 100 5.2-5.8 1186/1137=89...(10) QD PHE 92 - H LEU 89 far 0 77 0 - 6.2-6.5 QD PHE 92 - H GLN 101 far 0 93 0 - 8.9-9.4 HE22 GLN 59 - H LEU 389 far 0 70 0 - 9.0-9.7 Violated in 13 structures by 0.11 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.98 A increased from 3.53 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 3.7-3.9 3438=96, 3435/454=45...(9) HA LEU 86 - H LEU 89 far 0 51 0 - 4.1-4.5 HA GLU 99 - H GLN 101 far 0 96 0 - 4.7-5.0 HA ARG 103 - H GLN 101 far 0 85 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 11 assignments used, quality = 0.39: HD3 PRO 112 + H LEU 89 OK 39 51 100 77 3.8-4.1 2.3/3811=44, 3758/4.0=27...(4) HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.1-6.8 HA LEU 84 - H LEU 89 far 0 74 0 - 6.3-7.3 HA LEU 62 - H LEU 89 far 0 87 0 - 6.9-7.5 HA LEU 93 - H GLN 101 far 0 65 0 - 6.9-7.7 HA VAL 104 - H GLN 101 far 0 87 0 - 7.1-7.9 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.8-8.4 HA ARG 66 - H LEU 89 far 0 64 0 - 7.9-8.8 HA GLU 113 - H LEU 89 far 0 68 0 - 9.1-9.6 HA LEU 93 - H LEU 89 far 0 51 0 - 9.2-9.6 HA2 GLY 94 - H LEU 89 far 0 62 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.43 A increased from 5.11 A): 1 out of 2 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 99 4.7-5.2 3168/3.0=91...(4) HD2 ARG 66 - H LEU 89 far 0 97 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.77 A increased from 3.55 A): 1 out of 5 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=100 HA PRO 112 - H LEU 89 far 0 62 0 - 4.7-5.3 HA PHE 92 - H LEU 89 far 0 83 0 - 6.1-7.0 HB3 SER 111 - H LEU 89 far 0 84 0 - 7.6-8.1 HA GLN 105 - H GLN 101 far 0 63 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.82 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 4.4-4.6 3523=85, 3.0/1197=83...(16) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 98 + HE21 GLN 101 OK 99 100 100 99 3.6-4.5 3436=86, 478/1.7=70...(5) HA GLU 99 - HE21 GLN 101 far 0 96 0 - 7.4-8.0 HA PHE 50 - HE21 GLN 101 far 0 78 0 - 7.4-8.8 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 - HE22 GLN 101 far 0 96 0 - 5.7-5.8 Violated in 20 structures by 0.23 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.10 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 98 + HE22 GLN 101 OK 99 100 100 99 4.5-5.1 476/1.7=89, 4094/3.5=56...(4) HA PHE 50 - HE22 GLN 101 far 0 78 0 - 5.9-7.5 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.7-9.2 Violated in 1 structures by 0.00 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 0 97 0 - 4.8-5.4 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 9.3-12.3 H PHE 47 - HE22 GLN 101 far 0 68 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 4.5-5.3 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 2 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.5-3.9 1135/1197=71...(13) H GLN 59 - HE21 GLN 401 far 0 96 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 5.2-5.4 481/1.7=96, 1134/4.4=87...(11) H GLN 59 - HE22 GLN 401 far 0 96 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ALA 102 far 0 68 0 - 6.7-7.1 HA HIS 51 - H ALA 102 far 0 92 0 - 9.9-11.7 Violated in 20 structures by 2.60 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.8 2.9=100 HA PRO 98 - H ALA 102 far 4 83 5 - 3.3-4.0 HA GLU 99 - H ALA 102 far 0 97 0 - 3.8-4.1 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 1 assignment used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.94: H ARG 103 + H VAL 104 OK 94 97 100 96 2.4-2.7 239/3.6=42, 226=38...(12) H ILE 100 - H VAL 104 far 0 100 0 - 6.1-7.0 H TRP 72 - H GLU 41 far 0 62 0 - 7.8-8.8 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.9-9.1 QE PHE 47 - H GLU 41 far 0 85 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.90: H GLN 107 + H ARG 108 OK 90 100 90 100 2.4-4.4 491=99, 1233/4.0=50...(6) HE21 GLN 107 - H ARG 108 far 0 73 0 - 5.9-6.3 H SER 111 - H ARG 108 far 0 99 0 - 7.4-7.8 Violated in 2 structures by 0.06 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.9-3.0 489/1.7=78, 3588/2.7=62...(10) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 7.0-12.2 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 104 + HE21 GLN 107 OK 99 100 100 99 2.4-3.8 488/1.7=75, 3588/2.7=60...(10) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 5.8-11.0 Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.79: H GLY 106 + H GLN 107 OK 79 99 100 80 2.5-2.7 4.7=59, 4.6/509=29...(4) H ALA 102 - H GLN 107 far 0 99 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.80: H ARG 108 + H GLN 107 OK 80 99 85 95 2.4-4.4 487=81, 4.0/1233=43...(6) Violated in 3 structures by 0.10 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.5-2.7 4.7=100 HE21 GLN 107 + H GLY 106 OK 28 73 45 84 3.6-5.4 ~503=47, 506/2.5=43...(4) Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.6-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.5-2.8 637=100, 3.3/1219=43...(11) H GLY 121 - H GLN 105 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.86: H ARG 103 + H GLN 105 OK 86 87 100 99 3.6-4.1 486/637=73, 3.6/513=54...(7) H ILE 100 - H GLN 105 far 0 95 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 3.5-4.5 1591=92, 1587/3.9=73...(6) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 5.9-6.8 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.1-9.1 Violated in 1 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 4.0-4.8 496/1.7=84, 1587/3.9=77...(5) HA PRO 98 - HE22 GLN 105 lone 6 83 38 18 4.8-5.8 4094/1229=17 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.0-8.9 Violated in 1 structures by 0.00 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.8-3.6 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 - H ARG 108 far 0 98 0 - 8.7-11.7 Violated in 20 structures by 6.14 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.78 A increased from 4.25 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 105 - H ARG 108 lone 9 95 85 11 3.8-7.1 3279/1251=11 QA GLY 127 - H ARG 108 far 0 85 0 - 6.6-17.8 QA GLY 121 - H ARG 108 far 0 97 0 - 8.4-10.0 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.4-10.1 HA GLN 91 - H ARG 108 far 0 89 0 - 9.8-13.0 Violated in 3 structures by 0.19 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.70: HD2 PRO 109 + H ARG 108 OK 70 78 100 89 2.8-3.7 4.8=53, 1.8/3709=51...(6) Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.36 A increased from 4.76 A): 1 out of 6 assignments used, quality = 0.96: QA GLY 106 + HE22 GLN 107 OK 96 100 100 96 3.6-5.1 506/1.7=77, 4.4/504=57...(5) QA GLY 127 - HE22 GLN 107 poor 20 87 23 - 3.1-13.3 HA GLN 105 - HE22 GLN 107 far 0 73 0 - 5.7-6.4 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 5.7-7.9 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 6.9-8.3 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 2.3-4.6 1424/2.7=94, 508/1.7=82...(5) HA LEU 122 - HE22 GLN 107 lone 5 76 63 10 3.4-6.0 508/1.7=9 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 6.7-7.7 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 - HE21 GLN 107 far 0 97 0 - 6.6-11.8 Violated in 20 structures by 4.55 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.50 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.98: QA GLY 106 + HE21 GLN 107 OK 98 100 100 98 3.7-5.5 503/1.7=83, 4.4/508=62...(5) QA GLY 127 - HE21 GLN 107 lone 0 97 50 1 2.8-12.5 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 5.7-7.1 HA GLN 105 - HE21 GLN 107 far 0 89 0 - 6.4-7.7 HA ALA 115 - HE21 GLN 107 far 0 83 0 - 8.4-9.5 Violated in 4 structures by 0.00 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.92: HA ARG 103 + HE21 GLN 107 OK 92 100 100 92 3.5-4.8 3.0/1238=71, 4.4/1240=44...(4) HA LEU 118 - HE21 GLN 107 far 0 99 0 - 5.1-6.3 Violated in 0 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: HA GLN 107 + HE21 GLN 107 OK 89 99 90 99 3.6-4.6 1424/2.7=85, 504/1.7=62...(5) HA LEU 122 - HE21 GLN 107 lone 10 76 95 13 3.1-4.5 4.1/1240=10, 504/1.7=3 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 7.5-8.5 HA ARG 108 - HE21 GLN 107 far 0 87 0 - 8.2-8.6 Violated in 4 structures by 0.02 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 3.8-4.1 3.6/528=74, 3.7/1235=68...(4) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.21 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.81: H GLN 105 + HE22 GLN 107 OK 81 92 100 88 4.7-5.2 3.6/488=74, 4.6/1243=26...(4) Violated in 4 structures by 0.01 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.06 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.7-4.1 1594=82, 1587/1216=70...(10) HA PRO 98 - H GLN 105 far 0 83 0 - 7.2-7.7 HA GLU 99 - H GLN 105 far 0 97 0 - 8.2-8.7 Violated in 3 structures by 0.01 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 2.9=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.5-4.8 QA GLY 127 - H GLN 105 far 0 97 0 - 5.5-14.3 HA GLN 91 - H GLN 105 far 0 98 0 - 9.3-11.4 QA GLY 121 - H GLN 105 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.5 3.6=100 HA3 GLY 94 - H GLN 105 far 0 95 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.84: HA GLN 101 + H GLN 105 OK 84 85 100 99 3.6-4.1 738/637=66, 3597/1219=65...(6) HD3 PRO 109 - H GLN 105 far 0 85 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.82: HA GLN 105 + HE21 GLN 105 OK 82 83 100 100 2.2-2.9 460/2.9=78, 520/1.7=66...(6) HA GLN 91 - HE21 GLN 105 far 0 73 0 - 7.2-9.1 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.4-8.5 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 7.9-16.2 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 - HE21 GLN 105 far 0 99 0 - 7.6-11.3 Violated in 20 structures by 4.38 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.3-4.5 460/2.9=94, 517/1.7=90...(6) HA GLN 91 - HE22 GLN 105 far 0 89 0 - 6.5-8.3 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.9-8.7 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 9.0-16.8 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 93 - HE22 GLN 105 far 2 97 3 - 5.5-7.3 HA2 GLY 94 - HE22 GLN 105 far 0 92 0 - 6.8-8.0 Violated in 19 structures by 0.62 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.96: HA ALA 102 + H GLY 106 OK 96 98 100 98 4.7-5.4 1587/4.0=83, 513/4.6=69 HA PRO 98 - H GLY 106 far 0 83 0 - 9.4-9.8 HA GLU 99 - H GLY 106 far 0 97 0 - 9.7-10.3 Violated in 2 structures by 0.00 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.5-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 4.4-14.4 QA GLY 121 - H GLY 106 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.70: HA VAL 104 + H GLY 106 OK 70 85 100 82 3.7-4.5 528/490=76, ~3609=20, 489/492=6 QA GLY 128 - H GLY 106 poor 16 78 20 - 3.9-12.4 HD2 PRO 126 - H GLY 106 far 0 99 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.6-5.2 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 - H GLN 107 far 0 99 0 - 7.1-7.5 Violated in 20 structures by 3.24 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.9-2.9 2.9=100 HA GLN 105 - H GLN 107 far 0 100 0 - 3.5-3.8 QA GLY 127 - H GLN 107 far 0 100 0 - 5.3-15.8 QA GLY 121 - H GLN 107 far 0 100 0 - 8.9-9.7 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 3 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 96 3.1-3.5 2.6/1235=60, 3.6/509=41...(9) QA GLY 128 - H GLN 107 far 0 78 0 - 4.7-13.7 HD2 PRO 126 - H GLN 107 far 0 99 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 5.11 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.94: HD3 PRO 109 + H GLN 107 OK 94 97 100 97 4.3-5.0 4.8/491=66, 3616/3.4=64...(6) Violated in 0 structures by 0.00 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 103 - H GLN 107 far 4 87 5 - 5.2-8.0 Violated in 19 structures by 1.88 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.75: H VAL 119 + H LEU 118 OK 75 100 100 75 2.5-2.7 1310/4.1=25...(6) H VAL 119 - H ARG 123 far 0 46 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.8-3.0 599=100, 3970/1312=39...(5) 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 3 assignments used, quality = 0.98: H ALA 116 + H ALA 117 OK 98 100 100 98 2.5-2.7 631=85, 1662/1294=52...(10) H GLN 59 - H ALA 417 far 0 85 0 - 9.1-9.7 H LEU 68 - H ALA 417 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.92: H GLU 114 + H ALA 115 OK 92 100 100 92 2.4-2.5 1277/1282=43, 535/564=26...(10) H LEU 118 - H ALA 115 far 0 100 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.98: H GLU 113 + H GLU 114 OK 98 99 100 99 2.4-2.6 536=86, 564/534=38...(12) H GLY 110 - H GLU 114 far 0 100 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.4-2.6 535=99, 534/564=43...(12) H LEU 118 - H GLU 113 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.1-2.4 538=81, 1254/1260=42...(14) H GLU 113 - H SER 111 far 0 99 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.1-2.4 537=99, 1260/1254=48...(14) H GLN 107 - H GLY 110 far 0 92 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 - H GLY 110 far 0 100 0 - 6.1-6.4 H LEU 118 - H GLY 110 far 0 98 0 - 7.8-8.4 Violated in 20 structures by 0.97 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.94: H ALA 115 + H GLY 110 OK 94 95 100 100 4.3-5.0 566/537=78, 1283/4.3=71...(9) H GLN 91 - H GLY 110 far 0 90 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 4.3-4.5 563=90, 534/566=74...(8) H LEU 118 - H SER 111 far 0 100 0 - 7.7-8.0 Violated in 1 structures by 0.00 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.1-3.4 566=100, 1282/3857=68...(13) H GLN 91 - H SER 111 far 0 73 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.9-4.1 564=100, 534/535=83...(9) H GLN 91 - H GLU 113 far 0 73 0 - 10.0-10.5 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 2 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.7-4.9 634=95, 975/3.0=80...(11) H LEU 89 - H GLU 113 far 0 100 0 - 7.1-7.4 Violated in 2 structures by 0.01 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + H GLU 113 OK 99 100 100 99 4.1-4.3 3.0/550=70, 3732/549=68...(7) Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.8-3.8 HA LEU 62 - H GLU 413 far 0 83 0 - 6.0-6.5 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.8-8.2 HA ARG 66 - H GLU 413 far 0 100 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.5-3.5 3.6=100 HB3 SER 111 - H GLU 113 far 0 92 0 - 4.0-4.5 HA PHE 92 - H GLU 113 far 0 93 0 - 9.0-9.6 HA GLN 59 - H GLU 413 far 0 76 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-2.7 2.3/3814=44...(8) HA ALA 63 - H GLU 413 far 0 71 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 4.19 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.99: HB2 SER 111 + H GLU 113 OK 99 100 100 99 2.4-4.2 3736=83, 3.0/545=55...(5) HA ALA 61 - H GLU 413 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.59 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 4.0-4.6 2.3/1261=86, 3.6/537=77...(13) HA LEU 87 - H SER 111 far 0 78 0 - 7.9-8.6 Violated in 1 structures by 0.00 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.99: HB2 SER 111 + H SER 111 OK 99 100 100 99 3.5-3.9 4.1=91, 1.8/557=77...(5) HA ARG 108 - H SER 111 far 0 100 0 - 6.2-7.0 HA GLN 107 - H SER 111 far 0 90 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 114 - H SER 111 far 0 100 0 - 5.9-6.2 HA ALA 63 - H SER 411 far 0 85 0 - 9.1-9.9 HA GLU 85 - H SER 111 far 0 98 0 - 9.3-10.5 Violated in 20 structures by 1.88 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.99: HB3 SER 111 + H SER 111 OK 99 100 100 99 2.8-3.1 4.1=86, 1.8/554=73...(7) HA PRO 112 - H SER 111 far 0 93 0 - 4.8-4.9 HA PHE 92 - H SER 111 far 0 100 0 - 9.2-10.0 HA GLN 91 - H SER 111 far 0 73 0 - 9.4-10.5 HA GLN 105 - H SER 111 far 0 83 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.3-3.4 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.7-4.9 HA GLU 113 - H SER 111 far 0 87 0 - 7.2-7.4 HA VAL 104 - H SER 111 far 0 85 0 - 9.7-10.8 QA GLY 128 - H SER 111 far 0 78 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 99 4.7-4.8 2.9/537=96, 3737/1258=55...(4) Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.5-3.6 3.6=100 HA LEU 87 - H GLY 110 far 0 78 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.4-2.4 2.9=100 HA ARG 108 - H GLY 110 far 0 85 0 - 4.0-4.9 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.9-2.9 2.9=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.6-6.8 HA VAL 104 - H GLY 110 far 0 85 0 - 8.4-9.5 QA GLY 128 - H GLY 110 far 0 78 0 - 8.9-19.8 HA GLU 113 - H GLY 110 far 0 87 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.66 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 4.3-4.5 541=100, 566/534=77...(8) Violated in 0 structures by 0.00 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.9-4.1 543=80, 535/534=74...(9) H GLY 110 - H ALA 115 far 0 97 0 - 4.3-5.0 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 2 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.7-2.8 630=87, 982/3.1=48...(10) H LEU 89 - H ALA 115 far 0 100 0 - 7.5-8.0 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 1 assignment used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.1-3.4 542=86, 3857/1282=63...(13) Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 5.09 A increased from 4.07 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.6-5.0 3.5/534=92, 3.0/564=83...(6) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.7-5.8 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.1-6.5 HA LEU 62 - H ALA 415 far 0 83 0 - 8.0-8.6 HA VAL 104 - H ALA 115 far 0 100 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 63 - H ALA 415 far 0 96 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.8 3.0=100 HA LEU 89 - H ALA 115 far 0 93 0 - 5.2-5.6 HA ALA 116 - H ALA 115 far 0 71 0 - 5.3-5.3 QA GLY 121 - H ALA 115 far 0 65 0 - 9.3-9.8 HA GLN 59 - H ALA 415 far 0 99 0 - 9.5-10.3 HA GLN 91 - H ALA 115 far 0 83 0 - 9.9-10.9 HA GLN 105 - H ALA 115 far 0 73 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 2.9=100 HA ALA 63 - H GLU 414 far 0 100 0 - 5.0-5.8 HA GLN 64 - H GLU 414 far 0 76 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.5 3.5=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.3-5.5 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.8-7.1 HA LEU 62 - H GLU 414 far 0 95 0 - 7.3-7.8 HA ARG 66 - H GLU 414 far 0 99 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + H GLU 114 OK 99 100 100 99 4.6-4.8 2.9/541=79, 545/535=73...(5) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 5.26 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + H ALA 115 OK 100 100 100 100 4.3-5.1 2.3/1283=99, 2.3/3704=93...(12) Violated in 0 structures by 0.00 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.68 A increased from 2.52 A): 1 out of 2 assignments used, quality = 0.70: H LEU 118 + H ALA 117 OK 70 100 100 70 2.5-2.7 1304/3.1=33, 4.6=19...(6) H GLU 114 - H ALA 117 far 0 98 0 - 4.9-5.2 Violated in 3 structures by 0.01 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 5.31 A increased from 4.25 A): 1 out of 5 assignments used, quality = 0.71: HA GLU 113 + H ALA 117 OK 71 71 100 100 4.9-5.3 1623/1294=94, 975/533=86...(4) QA GLY 128 - H ALA 117 far 0 92 0 - 8.2-18.9 HA VAL 104 - H ALA 117 far 0 68 0 - 8.3-9.5 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.3-9.7 HA2 GLY 110 - H ALA 117 far 0 100 0 - 9.9-10.6 Violated in 3 structures by 0.00 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.96: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.5-3.6 3.6=100 HA ALA 115 - H ALA 117 far 0 73 0 - 4.0-4.7 HA LEU 89 - H ALA 117 far 0 76 0 - 8.5-9.1 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 4 assignments used, quality = 0.67: HA GLU 114 + H ALA 117 OK 67 73 100 91 3.2-3.4 2062/3.1=57, 3874/533=35...(6) HA ALA 63 - H ALA 417 far 0 97 0 - 4.1-5.4 HA GLN 64 - H ALA 417 far 0 98 0 - 7.2-7.9 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA GLU 60 - H ALA 417 far 0 99 0 - 4.0-4.6 HA GLU 67 - H ALA 417 far 0 89 0 - 9.1-10.3 HA THR 56 - H ALA 417 far 0 73 0 - 9.2-10.5 HA2 GLY 57 - H ALA 417 far 0 81 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.75: H ARG 44 + H ALA 42 OK 75 87 100 86 4.3-4.5 160/3.6=67, 121/4.4=58 Violated in 2 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.9 3.0=100 HA2 GLY 39 - H ALA 42 far 0 97 0 - 3.4-4.0 HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 3.6-3.9 3973/1312=86, 2.2/627=75...(8) Violated in 0 structures by 0.00 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.82 A increased from 3.60 A): 1 out of 6 assignments used, quality = 0.77: HA ALA 116 + H VAL 119 OK 77 87 100 88 3.3-3.8 3883/3969=49...(6) HA ALA 115 - H VAL 119 far 0 99 0 - 4.6-5.1 HA GLN 59 - H VAL 419 far 0 95 0 - 7.6-8.7 QA GLY 127 - H VAL 119 far 0 71 0 - 7.8-15.7 HA LEU 89 - H VAL 119 far 0 99 0 - 9.4-10.2 QA GLY 106 - H VAL 119 far 0 98 0 - 9.9-10.5 Violated in 1 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 GLU 60 - H VAL 419 far 0 90 0 - 4.3-5.0 HA2 GLY 57 - H VAL 419 far 0 100 0 - 6.7-8.4 HA ARG 103 - H VAL 119 far 0 71 0 - 9.0-10.0 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 7 assignments used, quality = 0.97: HA ALA 115 + H LEU 118 OK 93 99 100 94 3.4-3.7 3937/1305=49...(5) HA ALA 116 + H LEU 118 OK 57 87 70 95 3.6-4.0 3.6/574=64, 584/531=56...(5) QA GLY 127 - H ARG 123 far 0 27 0 - 6.9-10.9 QA GLY 127 - H LEU 118 far 0 71 0 - 7.3-17.3 HA GLN 59 - H LEU 418 far 0 95 0 - 8.8-9.7 HA LEU 89 - H LEU 118 far 0 99 0 - 9.0-9.6 HA ALA 116 - H ARG 123 far 0 35 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 5 100 5 - 4.5-13.0 QA GLY 106 - H GLY 127 far 0 65 0 - 6.6-15.8 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 = 0.93: H ARG 124 + H GLU 125 OK 93 99 100 93 1.8-2.7 590=68, 1337/1334=43...(5) Violated in 0 structures by 0.00 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-2.7 589=99, 1334/1337=56...(5) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.94: H ARG 123 + H ARG 124 OK 94 96 100 99 2.2-3.7 609=95, 4048/4.0=44...(4) H LEU 118 - H ARG 124 far 0 89 0 - 8.9-11.1 Violated in 1 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.96: H GLY 121 + H LEU 122 OK 96 100 100 97 2.5-2.9 617=82, 1318/1324=30...(8) H VAL 104 - H LEU 122 far 0 100 0 - 5.6-6.9 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + H LEU 122 OK 92 96 100 96 2.6-2.8 603=75, 3985/3.0=34...(7) H LEU 118 - H LEU 122 far 0 89 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 4.0-4.3 597/592=82, 3.0/614=62...(7) H ALA 55 - H LEU 422 far 0 98 0 - 9.2-10.8 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 2.2-2.4 597=100, 1494/1493=45...(7) H ALA 55 - H GLY 421 far 0 98 0 - 9.5-10.4 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 = 0.97: H GLY 121 + H ASP 120 OK 97 100 100 97 2.2-2.4 596=79, 1493/1494=39...(7) H VAL 104 - H ASP 120 far 0 100 0 - 7.6-8.6 H ALA 115 - H ASP 120 far 0 73 0 - 8.8-9.1 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 98 2.8-3.0 532=91, 3969/3970=37...(5) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.3-3.5 3.6=100 HD3 PRO 58 - H ALA 55 far 0 76 0 - 6.9-8.1 HD2 PRO 97 - H ALA 355 far 0 83 0 - 7.8-8.6 QA GLY 128 - H ALA 355 far 0 100 0 - 8.0-19.3 HD2 PRO 97 - H ALA 55 far 0 83 0 - 9.7-11.1 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 1 assignment used, quality = 0.00: HA HIS 51 - H ALA 55 far 0 92 0 - 9.1-10.4 Violated in 20 structures by 5.38 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.6-2.8 593=96, 3.0/3985=48...(7) H LEU 122 - H LEU 118 far 0 46 0 - 5.2-5.8 HE21 GLN 64 - H LEU 418 far 0 46 0 - 7.9-8.6 HE21 GLN 64 - H ARG 423 far 0 100 0 - 8.6-9.9 HE21 GLN 59 - H LEU 118 far 0 22 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.71 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 124 + H GLU 125 OK 97 97 100 100 2.8-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 3.0-4.8 4.8=100 HA VAL 104 - H GLU 125 far 0 100 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.89: HA ARG 124 + H ARG 124 OK 68 68 100 100 2.8-2.9 3.0=100 HA ARG 123 + H ARG 124 OK 64 93 75 92 2.5-3.5 3.6=81, 2.9/609=48, 4021/1340=19 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 = 0.92: H ARG 124 + H ARG 123 OK 92 99 95 97 2.2-3.7 591=90, 4.0/4048=42...(4) H ARG 108 - H LEU 118 far 0 43 0 - 6.9-8.2 H ARG 124 - H LEU 118 far 0 45 0 - 8.9-11.1 Violated in 2 structures by 0.01 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.96: HA ASP 120 + H ARG 123 OK 96 99 100 97 3.5-3.9 4031/4048=55...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 5.8-8.1 HA ASP 120 - H LEU 118 far 0 45 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.92: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.8-2.9 2.9=100 HA LEU 122 - H ARG 123 far 0 100 0 - 3.2-3.5 HA LEU 122 - H LEU 118 far 0 46 0 - 7.4-8.2 HB THR 56 - H ARG 423 far 0 81 0 - 7.7-9.8 HA GLN 107 - H LEU 118 far 0 37 0 - 8.3-9.1 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.5-10.3 HA ARG 108 - H LEU 118 far 0 46 0 - 8.8-9.3 HA ALA 61 - H LEU 418 far 0 46 0 - 9.3-9.9 HA GLN 107 - H ARG 123 far 0 90 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.6-4.2 2.5/1301=91, 2.6/4048=89...(11) QD ARG 123 - H LEU 118 far 0 45 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.7-2.8 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 5.0-5.3 HA GLN 107 - H LEU 122 far 0 98 0 - 7.7-8.9 HB THR 56 - H LEU 422 far 0 63 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.68 A increased from 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 4.1-4.7 3.6/592=81, 3.0/594=68...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 5.8-9.7 Violated in 3 structures by 0.01 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 2.6-2.7 2.9=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.3-12.7 HA ALA 115 - H LEU 122 far 0 63 0 - 7.9-8.4 QA GLY 106 - H LEU 122 far 0 95 0 - 8.9-10.0 HA GLN 105 - H LEU 122 far 0 98 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 4.43 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H LEU 122 OK 100 100 100 100 4.0-4.4 3963=81, 4006/1329=75...(11) Violated in 0 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.5-2.9 592=100, 1324/1318=35...(8) HE21 GLN 64 - H GLY 421 far 0 100 0 - 6.2-7.3 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 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.89: HA LEU 118 + H GLY 121 OK 89 99 100 90 3.0-3.4 1857=65, 4.6/1320=30...(6) HA GLU 60 - H GLY 421 far 0 76 0 - 6.1-7.0 HA2 GLY 57 - H GLY 421 far 0 99 0 - 8.0-9.8 HA ARG 103 - H GLY 121 far 0 87 0 - 9.8-11.1 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 3 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 6.8-14.4 HA ALA 115 - H GLY 121 far 0 83 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.3-4.9 3.6/597=88, 616/592=76...(7) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 116 - H ASP 120 far 0 100 0 - 4.7-5.2 HA ALA 115 - H ASP 120 far 0 89 0 - 7.1-7.5 Violated in 20 structures by 0.85 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.02 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.52: HA ALA 117 + H ASP 120 OK 52 87 100 59 3.6-3.9 3899/4.1=39, 3905=34 HA THR 56 - H ASP 420 far 0 99 0 - 4.2-5.7 HA ALA 55 - H ASP 420 far 0 83 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.4-5.5 3.0/599=99, 1761/3979=72 Violated in 1 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.95 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.70: HZ PHE 92 + H VAL 119 OK 70 71 100 100 4.6-5.0 2.2/582=76, 174/3969=62...(6) QD PHE 92 - H VAL 119 far 0 100 0 - 5.4-5.8 HE22 GLN 107 - H VAL 119 far 0 89 0 - 6.2-8.0 H LEU 96 - H VAL 119 far 0 87 0 - 7.5-9.4 HE22 GLN 59 - H VAL 119 far 0 100 0 - 9.1-10.0 HE22 GLN 59 - H VAL 419 far 0 100 0 - 9.4-11.1 Violated in 3 structures by 0.01 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 92 - H ASP 120 far 12 100 13 - 5.5-6.0 HE22 GLN 64 - H ASP 420 far 0 90 0 - 6.0-7.2 HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.4-9.8 HE22 GLN 59 - H ASP 120 far 0 65 0 - 9.0-10.3 Violated in 2 structures by 0.01 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.7-2.8 565=100, 3.1/982=52...(10) H ARG 70 - H LEU 68 far 0 65 0 - 3.8-3.9 H GLY 121 - H ALA 116 far 0 90 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.5-2.7 533=100, 1294/1662=57...(10) H ALA 61 - H ALA 416 far 0 73 0 - 7.0-7.3 H GLU 90 - H ALA 116 far 0 87 0 - 8.8-9.2 H GLY 94 - H ALA 116 far 0 97 0 - 9.1-9.8 H ALA 61 - H LEU 68 far 0 46 0 - 9.5-9.9 H ALA 117 - H LEU 368 far 0 71 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.7-4.9 544=100, 3.0/975=82...(11) H GLY 110 - H ALA 116 far 0 99 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 47 - HE22 GLN 105 far 0 90 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 6.1-6.8 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.5-2.8 494=97, 1219/3582=42...(11) H GLY 39 - H GLU 41 far 0 85 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.8-3.0 3.0=100 HA ALA 43 - H GLY 39 far 0 78 0 - 6.3-9.5 HA ALA 42 - H GLY 39 far 0 97 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.72: QD PRO 38 + H GLY 39 OK 72 81 100 90 2.6-2.8 2.0/2529=53, 5.0=38...(6) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.60 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 4.4-4.6 1559=93, 1501/3.0=83...(12) Violated in 3 structures by 0.00 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.2-2.6 1.8/643=77, 4.3/640=69...(4) HB3 TRP 72 - H GLY 39 far 0 97 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 3.1-4.2 1.8/642=84, 1476/640=73 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.56 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 4.1-4.4 4.4=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 98 99 100 99 2.3-2.9 2529=80, 2.0/640=77...(6) HB3 PRO 38 + H GLY 39 OK 60 63 100 96 3.3-3.8 4.4=67, 2.9/640=63...(4) HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + H GLY 39 OK 97 99 100 97 3.4-4.5 1504/3.0=69, 1510/3.0=61...(4) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 5.50 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.54: HD1 TRP 72 + H ARG 44 OK 54 100 60 89 4.7-5.8 52/128=61, 3.9/2643=38...(4) HZ PHE 47 - H ARG 44 far 0 100 0 - 8.0-8.3 Violated in 19 structures by 0.11 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.75: HD1 TRP 72 + HE ARG 44 OK 75 97 83 93 3.5-5.6 1832/2.9=53, ~253=44...(5) HZ PHE 47 - HE ARG 44 far 0 99 0 - 6.7-9.7 Violated in 4 structures by 0.09 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.63: HA GLU 41 + HE ARG 44 OK 63 100 100 63 2.4-3.8 52/648=44, 128/6.9=34 Violated in 0 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.8-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 8.1-10.5 HD3 ARG 70 - HE ARG 44 far 0 85 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.7 2.9=100 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 6.1-10.2 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.50 A increased from 5.44 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 lone 0 65 60 1 4.9-6.5 HB2 MET 83 - HE ARG 44 far 0 83 0 - 9.6-12.2 Violated in 11 structures by 0.18 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 3.59 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.6-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 3.57 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 3.4-3.6 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + H ARG 46 OK 99 100 100 100 5.0-5.1 3.0/397=94, 3.0/662=79...(5) Violated in 0 structures by 0.00 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.9-2.5 2.9/664=78, 1170/3.0=63...(8) HB2 PHE 47 - H ARG 46 far 0 81 0 - 5.3-5.5 HB2 PHE 50 - H ARG 46 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.87: HB3 PHE 47 + H ARG 46 OK 87 89 100 98 4.2-4.3 675/397=73, 3236/3.5=54...(6) HB2 CYS 49 - H ARG 46 far 3 60 5 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 44 + H ARG 46 OK 99 100 100 99 4.5-4.7 3.6/126=78, 1847=63...(6) HB3 TRP 72 - H ARG 46 far 0 65 0 - 7.6-8.8 QB PRO 40 - H ARG 46 far 0 100 0 - 8.8-9.5 Violated in 1 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 1 assignment used, quality = 0.95: QB ARG 46 + H ARG 46 OK 95 99 100 96 2.2-2.8 3.5=55, 2.1/666=31...(13) Violated in 2 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.95: HB2 LEU 45 + H ARG 46 OK 95 97 100 97 2.2-3.1 1.8/667=57, 1872=50...(8) QB ARG 48 - H ARG 46 far 0 89 0 - 5.1-5.6 Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.51 A increased from 3.31 A): 2 out of 4 assignments used, quality = 0.90: QG ARG 46 + H ARG 46 OK 85 85 100 100 1.8-3.4 2.1/664=83, 2.1/661=59...(9) HG LEU 45 + H ARG 46 OK 35 95 38 98 2.5-4.9 3.0/665=56, 3.0/667=47...(7) QB ALA 43 - H ARG 46 far 0 85 0 - 4.5-4.8 QG ARG 48 - H ARG 46 far 0 97 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.93 A increased from 3.70 A): 1 out of 1 assignment used, quality = 0.84: HB3 LEU 45 + H ARG 46 OK 84 87 98 100 2.3-3.9 1.8/665=87, 4.4=70...(7) Violated in 3 structures by 0.01 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 - H ARG 46 far 0 95 0 - 5.0-5.9 Violated in 20 structures by 1.32 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 45 + H ARG 46 OK 97 100 98 100 3.7-4.5 1952=87, 3.1/665=76...(8) Violated in 4 structures by 0.01 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 3.6-4.6 3.1/665=82, 2.1/669=80...(8) QD1 LEU 87 - H ARG 46 far 0 89 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 45 + H PHE 47 OK 92 97 100 95 4.3-4.9 3.6/397=87, 1958/132=66 HA2 GLY 94 - H PHE 47 far 0 89 0 - 9.1-9.6 HA3 GLY 94 - H PHE 47 far 0 93 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 47 + H PHE 47 OK 93 95 100 99 3.0-3.2 4.0=73, 1.8/675=71...(9) HB2 PHE 50 - H PHE 47 far 0 65 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.1 4.0=77, 1.8/674=75...(12) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.5-6.5 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.72: HA ARG 44 + H PHE 47 OK 72 76 100 94 3.2-3.5 745/132=48, 1846=42...(7) HB3 TRP 72 - H PHE 47 far 0 99 0 - 6.8-7.6 QB PRO 40 - H PHE 47 far 0 83 0 - 8.9-9.4 HG2 GLN 64 - H PHE 47 far 0 57 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.86: QB ARG 46 + H PHE 47 OK 86 93 100 93 2.5-3.0 4.0=71, 3.5/397=52...(5) HB2 LEU 65 - H PHE 47 far 0 99 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.37 A increased from 4.11 A): 2 out of 4 assignments used, quality = 0.79: QB ALA 43 + H PHE 47 OK 74 96 95 81 4.1-4.6 1653/397=39...(5) QG ARG 46 + H PHE 47 OK 20 68 30 99 3.4-4.6 2.1/677=89, 4.7=78...(4) HG LEU 45 - H PHE 47 far 0 99 0 - 4.6-6.8 QG ARG 48 - H PHE 47 far 0 100 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - H PHE 47 far 0 97 0 - 8.3-9.4 Violated in 20 structures by 4.70 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.92: HA ALA 42 + H LEU 45 OK 77 90 100 85 3.6-3.9 1583/685=57, 1581/688=45 HA ALA 43 + H LEU 45 OK 65 100 68 96 3.9-4.1 3.6/124=54, 1576/126=50...(6) HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.3-8.8 HA LEU 68 - H LEU 45 far 0 73 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.79: QD ARG 46 + H LEU 45 OK 79 90 95 92 4.0-4.6 661/126=68, 2.9/684=67 Violated in 2 structures by 0.05 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.5 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 5.9-7.7 QB PRO 40 - H LEU 45 far 0 100 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 5.10 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.96: QB ARG 46 + H LEU 45 OK 96 99 98 99 4.6-5.2 664/126=94, 2.9/682=70 Violated in 4 structures by 0.01 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.0-2.5 3.7=73, 1.8/687=66...(13) QB ARG 48 - H LEU 45 far 0 89 0 - 4.8-5.2 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 45 - H LEU 45 far 12 95 13 - 2.3-4.2 QG ARG 46 - H LEU 45 far 0 85 0 - 3.7-5.9 QB ALA 43 - H LEU 45 far 0 85 0 - 4.2-4.4 QG ARG 48 - H LEU 45 far 0 97 0 - 6.8-7.3 Violated in 17 structures by 0.24 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.2-3.6 3.7=86, 1.8/685=77...(11) QB ALA 42 - H LEU 45 far 0 63 0 - 4.6-4.8 Violated in 2 structures by 0.01 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.0-4.1 1950=94, 3.1/685=75...(12) Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.37 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.0-4.4 3197=85, 3.1/685=78...(10) QD1 LEU 87 - H LEU 45 far 0 89 0 - 8.5-9.4 Violated in 1 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.95: HG3 ARG 44 + H LEU 45 OK 95 100 100 95 3.3-5.2 1.8/1850=84, 707/124=68 Violated in 0 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.96: HA TRP 72 + H ALA 43 OK 96 99 98 100 4.7-5.5 1632/1654=95, ~1652=52...(7) Violated in 1 structures by 0.00 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.50 A increased from 5.39 A): 1 out of 2 assignments used, quality = 0.76: QD ARG 46 + H ALA 43 OK 76 90 85 99 5.1-5.6 1580/3.0=89, 1797/3.7=77 HA LEU 73 - H ALA 43 far 0 100 0 - 8.7-9.8 Violated in 5 structures by 0.03 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 5.18 A increased from 4.60 A): 2 out of 3 assignments used, quality = 1.00: QB PRO 40 + H ALA 43 OK 98 100 100 98 4.8-5.1 2.2/740=92, ~1631=58...(4) HA ARG 44 + H ALA 43 OK 92 100 93 100 5.1-5.3 3.0/121=93, ~716=51...(6) HB3 TRP 72 - H ALA 43 far 8 65 13 - 4.3-6.3 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 1 assignment used, quality = 0.00: HG3 GLN 71 - H ALA 43 far 0 57 0 - 7.9-9.3 Violated in 20 structures by 3.86 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.1-2.2 1654=99, 716/121=37...(7) HG LEU 45 - H ALA 43 far 0 99 0 - 4.6-7.3 QG ARG 74 - H ALA 43 far 0 78 0 - 7.9-10.0 QG ARG 48 - H ALA 43 far 0 97 0 - 9.7-10.1 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 1 assignment used, quality = 0.68: QB ALA 42 + H ALA 43 OK 68 83 100 82 2.4-2.9 3.7=60, 700/4.4=30...(4) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 - H ALA 43 far 0 90 0 - 3.5-3.5 HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.0-6.3 HA LEU 68 - H ALA 43 far 0 73 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.83: QB ALA 42 + H ALA 42 OK 83 95 100 88 2.0-2.2 3.0=80, 698/4.4=21...(4) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.07 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.88: HB3 GLU 41 + H ALA 42 OK 88 100 100 88 3.6-4.0 4.5=72, 733/4.6=43, ~1585=25 QB ARG 48 - H ALA 42 far 0 89 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.23: QB PRO 40 + H ALA 42 OK 23 95 100 25 4.8-5.1 695/4.4=24 HB3 TRP 72 - H ALA 42 far 0 93 0 - 6.1-8.2 HA ARG 44 - H ALA 42 far 0 90 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.73: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.8 3.0=100 HB3 TRP 72 - H ARG 44 far 12 99 13 - 3.2-5.1 QB PRO 40 - H ARG 44 far 0 81 0 - 4.9-5.3 QB TYR 52 - H GLU 54 far 0 47 0 - 6.3-6.6 QB TYR 52 - H GLU 354 far 0 47 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.50 A increased from 5.27 A): 1 out of 3 assignments used, quality = 0.95: HD2 ARG 44 + H ARG 44 OK 95 100 95 100 4.6-5.7 4.0/710=83, 1.8/706=82...(8) QD ARG 74 - H ARG 44 far 0 98 0 - 7.7-10.0 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.8-11.8 Violated in 2 structures by 0.02 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 4.2-5.5 4.0/710=83, 1.8/705=82...(9) HB2 CYS 69 - H ARG 44 far 0 71 0 - 7.1-7.9 Violated in 3 structures by 0.00 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-4.5 5.0=86, 3.0/710=83...(11) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.7-3.6 4.1=91, 1.8/710=81...(8) QD1 LEU 73 - H ARG 44 far 0 92 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 2.7-4.5 5.0=85, 3.0/710=83...(9) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-2.7 4.1=75, 1.8/708=67...(7) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.9 2.9=100 HD2 PRO 97 - H GLU 354 far 0 98 0 - 6.3-9.1 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.4-8.4 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.2-7.6 HD2 PRO 97 - H GLU 54 far 0 98 0 - 7.5-9.4 HA ARG 48 - H ARG 44 far 0 80 0 - 8.0-8.1 HA GLU 54 - H GLU 354 far 0 100 0 - 8.8-10.3 QA GLY 128 - H GLU 354 far 0 97 0 - 9.1-21.2 HD3 PRO 58 - H GLU 354 far 0 96 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.56: HB2 PHE 47 + H ARG 44 OK 56 72 88 89 5.1-5.7 1810/3.0=69, ~1809=59 QD ARG 46 - H ARG 44 far 14 81 18 - 5.5-6.1 HD3 PRO 97 - H GLU 354 far 0 76 0 - 6.5-8.6 HA LEU 73 - H ARG 44 far 0 53 0 - 7.9-9.0 HD3 PRO 97 - H GLU 54 far 0 76 0 - 9.2-11.1 Violated in 10 structures by 0.05 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.0-2.7 3.4=100 HG LEU 68 - H ARG 44 far 0 51 0 - 6.8-9.3 HB3 PRO 97 - H GLU 54 far 0 83 0 - 8.0-10.1 QB GLU 54 - H GLU 354 far 0 100 0 - 8.4-11.1 HB3 PRO 97 - H GLU 354 far 0 83 0 - 8.6-11.3 HB3 GLU 60 - H GLU 54 far 0 97 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.76: HB2 ARG 44 + H ARG 44 OK 76 81 100 94 2.1-2.7 4.1=63, 1.8/708=39...(7) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 7 assignments used, quality = 0.79: QB ALA 43 + H ARG 44 OK 79 82 100 96 2.4-2.5 1655=85, 1654/121=49...(6) HG LEU 45 - H ARG 44 far 0 79 0 - 4.4-6.8 QG ARG 48 - H ARG 44 far 0 76 0 - 7.5-8.0 QB ALA 95 - H GLU 354 far 0 100 0 - 7.8-9.4 QG ARG 74 - H ARG 44 far 0 60 0 - 8.0-10.2 QB ALA 95 - H GLU 54 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.25 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.2-3.0 3.6=88, 3.0/2097=45...(6) HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.4-6.5 HA THR 56 - H GLU 54 far 0 87 0 - 6.1-7.2 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.8-8.5 HA GLU 53 - H GLU 354 far 0 100 0 - 8.6-12.6 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 9 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.9 2.9=100 HD2 PRO 97 - H GLU 354 far 0 69 0 - 6.3-9.1 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.4-8.4 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.2-7.6 HD2 PRO 97 - H GLU 54 far 0 69 0 - 7.5-9.4 HA ARG 48 - H ARG 44 far 0 100 0 - 8.0-8.1 HA GLU 54 - H GLU 354 far 0 82 0 - 8.8-10.3 QA GLY 128 - H GLU 354 far 0 81 0 - 9.1-21.2 HD3 PRO 58 - H GLU 354 far 0 63 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.6-3.6 3.6=100 HA ALA 42 - H ARG 44 far 0 100 0 - 4.7-4.9 HA LEU 96 - H GLU 354 far 0 80 0 - 7.0-9.4 HA LEU 68 - H ARG 44 far 0 99 0 - 7.1-8.0 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.3-7.9 HA LEU 96 - H GLU 54 far 0 80 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.2-3.0 3.6=97, 3.0/1343=41...(6) HA THR 56 - H GLU 54 far 0 81 0 - 6.1-7.2 HA GLU 53 - H GLU 354 far 0 69 0 - 8.6-12.6 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 7 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.5 1655=97, 1654/123=55...(8) HG LEU 45 - H ARG 44 far 0 99 0 - 4.4-6.8 QG ARG 48 - H ARG 44 far 0 97 0 - 7.5-8.0 QB ALA 95 - H GLU 354 far 0 81 0 - 7.8-9.4 QG ARG 74 - H ARG 44 far 0 81 0 - 8.0-10.2 QB ALA 95 - H GLU 54 far 0 81 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100 HA3 GLY 94 - H VAL 104 far 0 93 0 - 8.7-9.9 HD2 PRO 97 - H VAL 104 far 0 90 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.29 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 4.5-5.2 3591/3582=93, 3356=83...(7) Violated in 0 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 5 assignments used, quality = 0.92: QQG VAL 104 + H VAL 104 OK 85 97 93 94 1.7-2.9 3.3=60, 1.9/728=41...(10) QD1 LEU 122 + H VAL 104 OK 47 95 100 50 1.8-2.5 3994/486=19...(8) QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.5-4.5 QG2 ILE 100 - H VAL 104 far 0 87 0 - 3.9-4.6 QD1 ILE 100 - H VAL 104 far 0 100 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.25 A increased from 3.77 A): 1 out of 4 assignments used, quality = 0.46: QB ALA 42 + H GLU 41 OK 46 85 100 55 4.0-4.2 700/4.6=55 QB ALA 102 - H VAL 104 far 13 100 13 - 4.3-5.0 HB3 LEU 118 - H VAL 104 far 0 83 0 - 4.5-5.9 QB ALA 55 - H VAL 404 far 0 95 0 - 6.7-11.1 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 3.60 A increased from 2.88 A): 1 out of 6 assignments used, quality = 0.99: HB VAL 104 + H VAL 104 OK 99 100 100 99 2.1-3.6 3576=82, 1.9/3582=79...(7) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.6-5.4 QB ARG 123 - H VAL 104 far 0 99 0 - 7.9-9.1 HB2 PRO 109 - H VAL 104 far 0 71 0 - 8.7-9.7 HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.5-10.3 HB3 PRO 126 - H VAL 104 far 0 90 0 - 9.8-15.7 Violated in 5 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 5.25 A increased from 4.67 A): 1 out of 5 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 4.0-5.2 3552/3.6=83, 3.4/3569=77...(8) HA LEU 73 - H GLU 41 far 0 100 0 - 7.9-9.2 HD3 PRO 97 - H VAL 104 far 0 85 0 - 8.2-8.8 QD ARG 46 - H GLU 41 far 0 85 0 - 8.4-8.9 QD ARG 124 - H VAL 104 far 0 75 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.1-3.4 4.0=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 5.5-7.7 HA ARG 44 - H GLU 41 far 0 87 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.76 A increased from 3.17 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 96 96 100 100 3.6-3.6 1.8/736=91, 3.9=88...(6) HG2 ARG 103 - H VAL 104 poor 11 54 20 - 3.5-4.8 HB ILE 100 - H VAL 104 far 0 83 0 - 5.7-6.2 HG2 ARG 123 - H VAL 104 far 0 75 0 - 7.5-10.0 QB ARG 48 - H GLU 41 far 0 71 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.97: HG2 GLU 41 + H GLU 41 OK 97 100 100 97 2.0-2.3 1.8/735=65, 26/736=65...(5) QB GLN 107 - H VAL 104 far 0 62 0 - 4.3-5.5 QG GLU 125 - H VAL 104 far 0 72 0 - 6.1-11.8 QG GLU 99 - H VAL 104 far 0 68 0 - 7.0-8.1 HB2 PRO 126 - H VAL 104 far 0 82 0 - 9.4-15.3 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 1 assignment used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 3.2-3.5 1.8/734=78, 3.0/736=64...(5) Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 8 assignments used, quality = 0.92: HB2 GLU 41 + H GLU 41 OK 92 100 100 92 2.5-2.7 26/734=47, 1.8/733=47...(5) HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.4-5.8 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.4-5.9 HB3 PRO 38 - H GLU 41 far 0 71 0 - 6.0-6.6 QG PRO 38 - H GLU 41 far 0 98 0 - 6.1-6.6 QB GLU 99 - H VAL 104 far 0 81 0 - 7.4-8.5 HB2 GLU 125 - H VAL 104 far 0 84 0 - 8.1-11.8 QG PRO 126 - H VAL 104 far 0 76 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 0 out of 3 assignments used, quality = 0.00: HA ILE 100 - H VAL 104 far 0 79 0 - 4.4-5.4 HA ALA 43 - H GLU 41 far 0 68 0 - 6.8-7.3 HA GLU 90 - H VAL 104 far 0 72 0 - 10.0-11.6 Violated in 20 structures by 1.11 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 99 2.9-3.3 3526=69, 3597/3582=57...(10) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 118 - H VAL 104 far 0 93 0 - 6.2-7.6 HA GLU 99 - H VAL 104 far 0 65 0 - 7.0-8.1 HA PRO 98 - H VAL 104 far 0 89 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.69: HA PRO 40 + H ALA 43 OK 69 89 100 78 3.5-3.8 1631/1654=70, 2.2/695=27 Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.9-2.9 3.0=100 HA3 GLY 94 - H ARG 48 far 0 63 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.29 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 4.0-4.3 4.6=81, 1.8/743=76...(6) QD ARG 46 - H ARG 48 far 0 78 0 - 5.6-6.3 HB2 PHE 50 - H ARG 48 far 0 89 0 - 6.8-7.1 Violated in 1 structures by 0.00 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.8-3.3 4.6=84, 1.8/742=78...(6) Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.76 A increased from 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 3.8-4.6 2.1/747=86, 1983=78...(5) Violated in 0 structures by 0.00 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.75: HA ARG 44 + H ARG 48 OK 75 87 100 86 3.1-3.8 676/132=59, 1810/742=44 HB3 TRP 72 - H ARG 48 far 0 96 0 - 7.6-8.3 QB PRO 40 - H ARG 48 far 0 92 0 - 9.6-10.5 HG2 GLN 64 - H ARG 48 far 0 71 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.3 3.4=100 HG LEU 87 - H ARG 48 far 0 93 0 - 7.7-10.0 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.26 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 100 3.8-4.1 4.4=93, 2.1/744=61...(7) QG ARG 46 - H ARG 48 far 0 76 0 - 5.2-6.3 HG LEU 45 - H ARG 48 far 0 98 0 - 5.4-7.5 QB ALA 43 - H ARG 48 far 0 92 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.50 A increased from 4.88 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.8-5.6 1954=100, 764/1958=87 QD1 LEU 87 - H ARG 48 far 0 98 0 - 6.3-7.3 QD1 LEU 65 - H ARG 48 far 0 76 0 - 7.2-8.1 QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.9-10.8 Violated in 6 structures by 0.01 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.8-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 2.4-3.8 2641=68, 1.8/2646=57...(8) QB PRO 40 - H LEU 73 far 0 63 0 - 4.8-5.4 HD3 ARG 78 - H LEU 73 far 0 99 0 - 9.3-11.0 Violated in 2 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.44 A increased from 4.58 A): 1 out of 6 assignments used, quality = 0.88: QB GLN 71 + H LEU 73 OK 88 100 100 88 5.1-5.4 2341/315=88 HG3 MET 83 - H LEU 73 far 0 95 0 - 5.6-7.6 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.2-7.8 HG3 PRO 40 - H LEU 73 far 0 68 0 - 7.4-8.0 QB GLU 67 - H LEU 73 far 0 92 0 - 9.1-9.4 QG GLU 90 - H LEU 73 far 0 100 0 - 9.4-13.2 Violated in 1 structures by 0.00 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 3.5-3.6 4.0=73, 1.8/753=71...(18) ?HB3 LEU 73 + H LEU 73 OK 84 92 100 91 2.2-2.4 1907=37, 235/3.0=32...(8) HG3 GLN 91 - H LEU 73 far 0 73 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.2-2.4 1906=78, 2649/3.0=73...(9) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.6-8.2 HG LEU 65 - H LEU 73 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + H LEU 73 OK 86 98 100 88 2.2-2.4 8122/8128=35...(8) HG LEU 73 + H LEU 73 OK 82 100 83 100 2.8-3.9 2.1/1928=60, 1936=54...(19) QD1 LEU 89 - H LEU 73 far 0 76 0 - 9.8-11.6 QD1 LEU 45 - H LEU 73 far 0 65 0 - 9.9-12.3 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 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.8-2.4 1928=98, 2.1/1936=60...(17) ?HB3 LEU 73 + H LEU 73 OK 30 38 100 78 2.2-2.4 1635/8128=47, 237/3.0=19...(7) HB3 ARG 44 - H LEU 73 far 0 76 0 - 7.8-9.2 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 4.3-4.4 3.0/141=84, 3.0/2026=46 HA PRO 98 - H CYS 49 far 0 73 0 - 8.8-10.5 HA GLN 64 - H CYS 49 far 0 89 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.65: HA ARG 46 + H CYS 49 OK 65 83 100 78 3.3-3.6 2003/761=43, 2002/760=39 HA PHE 92 - H CYS 49 far 0 99 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.2-3.3 3.6=100 HD3 PRO 98 - H CYS 49 far 0 78 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 5.39 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.74: HA LEU 45 + H CYS 49 OK 74 98 98 77 4.9-5.5 1958/138=77 HA2 GLY 94 - H CYS 49 far 0 100 0 - 5.5-6.3 Violated in 2 structures by 0.01 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.97: HB2 CYS 49 + H CYS 49 OK 97 100 100 97 2.4-3.6 1.8/761=79, 4.1=71...(4) 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 2.3-3.2 1.8/760=65, 4.1=58...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 3.3-3.5 3.8=100 HG LEU 87 - H CYS 49 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 4.3-4.6 4.6=99, 747/138=64, 777/141=49 QG ARG 46 - H CYS 49 far 0 76 0 - 5.2-5.9 HG LEU 45 - H CYS 49 far 0 98 0 - 5.7-8.3 QB ALA 43 - H CYS 49 far 0 92 0 - 7.3-7.9 QB ALA 95 - H CYS 49 far 0 96 0 - 9.2-9.9 Violated in 3 structures by 0.00 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 104 - H LEU 93 far 0 100 0 - 5.9-8.2 HB3 GLN 101 - H LEU 93 far 0 92 0 - 7.1-8.3 HB2 PRO 109 - H LEU 93 far 0 71 0 - 7.3-8.5 HB2 LEU 65 - H LEU 93 far 0 85 0 - 8.2-9.0 Violated in 20 structures by 2.84 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 93 + H LEU 93 OK 99 100 100 100 3.1-3.6 3282=84, 3.2/767=55...(11) HG LEU 62 - H LEU 393 far 0 60 0 - 7.0-9.9 HB3 LEU 65 - H LEU 93 far 0 92 0 - 7.5-8.6 HG LEU 62 - H LEU 93 far 0 60 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.05 A increased from 3.60 A): 1 out of 7 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 3.0-4.1 3300=87, 2.1/767=84...(12) QG1 VAL 88 - H LEU 93 far 0 90 0 - 5.7-6.5 QD1 LEU 118 - H LEU 93 far 0 98 0 - 5.8-7.1 QG2 ILE 100 - H LEU 93 far 0 76 0 - 7.6-9.2 QD2 LEU 118 - H LEU 93 far 0 99 0 - 8.0-9.1 HB3 LEU 96 - H LEU 93 far 0 100 0 - 8.6-10.1 QG1 VAL 88 - H LEU 393 far 0 90 0 - 10.0-11.5 Violated in 1 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 2.0-3.5 3294=55, 2.1/766=54...(11) QD1 LEU 65 - H LEU 93 far 0 71 0 - 4.4-5.1 Violated in 1 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 5.50 A increased from 4.53 A): 1 out of 1 assignment used, quality = 0.72: QD1 LEU 96 + H LEU 93 OK 72 85 85 100 4.8-5.7 3332/3.0=83, 3357=83...(11) Violated in 6 structures by 0.02 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 2.7-2.7 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 8.2-9.1 HA PRO 98 - H PHE 50 far 0 89 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.86: HA ARG 48 + H PHE 50 OK 86 90 100 95 3.4-3.6 3.6/141=76, 1997=57, 3.4/777=50 HD3 PRO 98 - H PHE 50 far 0 92 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.50 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.73: HA ARG 46 + H PHE 50 OK 73 83 90 98 5.2-5.7 757/141=87, 2003/4.5=62 HA PHE 92 - H PHE 50 far 0 99 0 - 7.1-7.9 Violated in 6 structures by 0.03 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.96: HB2 PHE 50 + H PHE 50 OK 96 100 100 96 2.6-2.8 1.8/775=68, 2021=67...(7) HB2 PHE 47 - H PHE 50 far 0 97 0 - 6.2-6.5 QD ARG 46 - H PHE 50 far 0 98 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.98: HB2 CYS 49 + H PHE 50 OK 98 100 100 98 3.9-4.4 4.5=89, 760/141=70, 2002/771=31 HB3 PHE 92 - H PHE 50 far 0 65 0 - 9.1-10.0 HB2 PHE 92 - H PHE 50 far 0 73 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.66 A increased from 4.39 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 4.0-4.5 4.5=100 QD ARG 48 - H PHE 50 far 0 85 0 - 5.6-6.8 HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.3-2.5 1.8/772=72, 2017=69...(6) HB2 CYS 69 - H PHE 50 far 0 83 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.56: HG2 GLN 91 + H PHE 50 OK 56 100 100 56 3.8-4.4 8296/779=56 Violated in 0 structures by 0.00 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.21 A increased from 4.39 A): 1 out of 4 assignments used, quality = 0.94: QG ARG 48 + H PHE 50 OK 94 100 100 94 4.8-5.1 4.6/141=75, 3.4/770=74 QB ALA 95 - H PHE 50 far 0 100 0 - 7.3-8.0 HG LEU 45 - H PHE 50 far 0 100 0 - 8.0-10.8 QB ALA 43 - H PHE 50 far 0 99 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - H PHE 50 far 0 100 0 - 4.8-6.1 Violated in 20 structures by 0.81 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.81 A increased from 4.28 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 50 OK 100 100 100 100 4.4-4.8 2370/775=76, 2359/772=73...(6) HG2 ARG 44 - H PHE 50 far 0 100 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 4.3-4.4 4.4=100 QD ARG 46 - H HIS 51 far 0 100 0 - 7.9-9.1 HB2 PHE 47 - H HIS 51 far 0 89 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.97: HB2 HIS 51 + H HIS 51 OK 97 99 100 98 2.1-2.4 2057=80, 1.8/784=69...(4) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.81 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.94: HB3 HIS 51 + H HIS 51 OK 94 95 100 99 3.3-3.6 3.9=90, 1.8/782=78...(6) HB3 CYS 49 - H HIS 51 far 0 100 0 - 4.8-6.5 Violated in 0 structures by 0.00 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 4.3-4.5 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): 0 out of 2 assignments used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 0 97 0 - 6.3-7.2 HG2 PRO 58 - H HIS 51 far 0 96 0 - 9.7-11.2 Violated in 20 structures by 1.73 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 - H HIS 51 far 0 100 0 - 8.2-8.4 QG ARG 48 - H HIS 51 far 0 99 0 - 8.6-9.0 HG LEU 45 - H HIS 51 far 0 100 0 - 9.3-12.9 Violated in 20 structures by 2.36 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 5.4-6.7 HD2 PRO 58 - H TYR 352 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.38 A increased from 5.06 A): 1 out of 8 assignments used, quality = 0.27: HA3 GLY 94 + H TYR 52 OK 27 63 88 49 4.4-6.5 ~1114=36, 2061/791=20 HD2 PRO 97 - H TYR 52 far 5 100 5 - 5.3-6.0 HD3 PRO 98 - H TYR 52 far 0 85 0 - 5.7-7.4 HD3 PRO 58 - H TYR 52 far 0 100 0 - 6.9-8.0 HD3 PRO 58 - H TYR 352 far 0 100 0 - 7.6-8.5 HA GLU 54 - H TYR 52 far 0 92 0 - 8.3-9.2 HA ARG 48 - H TYR 52 far 0 87 0 - 9.1-9.8 HA GLU 54 - H TYR 352 far 0 92 0 - 9.9-10.7 Violated in 3 structures by 0.13 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.82 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 4.6-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.94: QB TYR 52 + H TYR 52 OK 94 100 100 94 2.1-2.2 3.4=89, 2.3/62=45, 2061/789=4 HB2 ASP 120 - H TYR 352 far 0 85 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 - H TYR 52 far 0 100 0 - 5.7-6.1 QB ALA 95 - H TYR 352 far 0 100 0 - 8.0-8.8 QG ARG 48 - H TYR 52 far 0 99 0 - 9.2-10.2 Violated in 20 structures by 2.09 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 96 - H TYR 52 far 0 97 0 - 6.5-8.9 HG2 GLN 91 - H TYR 52 far 0 71 0 - 9.1-10.1 Violated in 20 structures by 1.91 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.50 A increased from 5.36 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 97 - H TYR 52 far 7 93 8 - 5.3-6.3 HB3 GLU 60 - H TYR 52 far 0 90 0 - 8.5-9.3 QB GLU 54 - H TYR 52 far 0 100 0 - 9.0-9.6 QB GLU 99 - H TYR 52 far 0 71 0 - 9.3-10.8 HG LEU 93 - H TYR 52 far 0 73 0 - 9.8-11.4 Violated in 19 structures by 0.30 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 - 7.0-8.2 HG3 PRO 58 - H TYR 352 far 0 76 0 - 7.3-8.1 Violated in 20 structures by 1.64 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.92: HA PHE 50 + H HIS 51 OK 92 100 100 92 2.1-2.2 2029=71, 81/75=31...(7) HA GLN 64 - H HIS 51 far 0 73 0 - 8.2-9.5 HA PRO 98 - H HIS 51 far 0 89 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.46 A increased from 5.13 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + H GLU 53 OK 99 100 100 99 5.0-5.3 2071/2073=87, 262/4.0=78 Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.8-2.9 2.9=100 HA2 GLY 57 + H GLU 53 OK 37 76 85 57 3.4-5.0 1.8/2130=24, 2.9/159=22...(4) HA THR 56 - H GLU 53 far 0 78 0 - 4.3-5.3 HA GLU 60 - H GLU 53 far 0 99 0 - 8.4-9.3 HA2 GLY 57 - H GLU 353 far 0 76 0 - 9.8-10.9 HA GLU 53 - H GLU 353 far 0 100 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 2 out of 3 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.3 2073=100, 3.7/61=38...(5) HD2 PRO 58 + H GLU 53 OK 27 96 38 75 3.1-5.5 41/61=48, 48/59=16...(6) HD2 PRO 58 - H GLU 353 far 0 96 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.1-3.6 4.0=100 HB2 ASP 120 - H GLU 353 far 0 96 0 - 6.4-7.0 QB TYR 52 - H GLU 353 far 0 99 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 2.0-2.9 2093=100, 96/2.9=70...(10) Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.27 A increased from 4.02 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.9-4.1 4.1=100 QB ARG 123 - H GLU 353 far 0 100 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.93: HB3 GLU 53 + H GLU 53 OK 93 97 98 98 3.0-3.9 4.1=83, 2.5/2093=73...(6) HG2 ARG 123 - H GLU 353 far 0 81 0 - 6.7-8.5 HB ILE 100 - H GLU 353 far 0 93 0 - 8.9-10.3 HB3 ARG 124 - H GLU 353 far 0 100 0 - 10.0-15.8 Violated in 2 structures by 0.01 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.62: HB2 ASP 120 + H ASP 120 OK 62 68 100 90 2.4-2.6 1.8/1494=65, 1496=52...(4) QB TYR 52 - H ASP 420 far 0 99 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.89 A increased from 3.27 A): 1 out of 7 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 100 100 100 100 2.5-3.9 3968=86, 2.1/806=74...(6) QB GLN 107 - H ASP 120 far 0 68 0 - 7.7-8.3 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.4-9.0 HB2 GLN 64 - H ASP 420 far 0 97 0 - 8.6-9.6 HG2 PRO 58 - H ASP 120 far 0 96 0 - 9.6-11.3 HG2 PRO 58 - H ASP 420 far 0 96 0 - 9.6-11.2 QG GLU 54 - H ASP 420 far 0 98 0 - 9.7-11.7 Violated in 1 structures by 0.00 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.8-3.0 3981=82, 2.1/805=64...(9) Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 4.17 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 3.5-4.0 3970=94, 2.1/806=82...(8) Violated in 0 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.94: QB GLU 54 + H ALA 55 OK 94 100 100 94 2.6-3.3 4.0=84, 2115/3.0=43...(4) HB3 GLU 60 - H ALA 55 far 0 98 0 - 8.6-9.4 HB2 ARG 103 - H ALA 355 far 0 87 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 0 out of 6 assignments used, quality = 0.00: QG GLU 54 - H ALA 55 far 0 92 0 - 4.0-4.6 HB VAL 119 - H ALA 355 far 0 98 0 - 7.1-9.6 HG2 PRO 97 - H ALA 355 far 0 100 0 - 8.0-9.0 HG2 PRO 58 - H ALA 55 far 0 87 0 - 8.1-9.8 HG2 PRO 58 - H ALA 355 far 0 87 0 - 8.7-9.5 QG GLU 54 - H ALA 355 far 0 92 0 - 9.2-10.7 Violated in 20 structures by 0.81 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.70: HB3 GLU 53 + H ALA 55 OK 70 73 100 96 2.3-4.1 ~1710=46, ~2077=45...(7) HG2 ARG 123 - H ALA 355 far 0 99 0 - 5.2-6.8 HB ILE 100 - H ALA 355 far 0 100 0 - 7.0-8.7 HB3 ARG 124 - H ALA 355 far 0 90 0 - 9.1-13.8 HG2 ARG 103 - H ALA 355 far 0 87 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.32 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.80: QG2 THR 56 + H ALA 55 OK 80 83 100 97 5.0-5.3 4.1/153=77, ~8150=55...(4) Violated in 1 structures by 0.00 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 4.0-4.6 2186=96, 3.6/153=75...(7) HD3 PRO 58 - H THR 56 far 0 81 0 - 6.0-7.0 HD2 PRO 97 - H THR 356 far 0 87 0 - 8.5-9.3 QA GLY 128 - H THR 356 far 0 100 0 - 9.0-18.9 HD3 PRO 58 - H THR 356 far 0 81 0 - 9.4-11.7 HD2 PRO 97 - H THR 56 far 0 87 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 1.5-3.8 2091=94, 2.5/815=64...(10) Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 1.9-3.9 2.5/814=71, 2096=67...(7) QB ARG 123 - H THR 356 far 0 95 0 - 4.8-6.4 HB3 GLU 60 - H THR 56 far 0 87 0 - 6.6-7.5 HB VAL 104 - H THR 356 far 0 81 0 - 9.7-13.2 HB2 ARG 103 - H THR 356 far 0 98 0 - 9.8-12.1 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 3 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.0-4.4 1.8/815=90, 2.5/814=83...(7) HB ILE 100 - H THR 356 far 0 65 0 - 7.3-8.8 HB3 ARG 124 - H THR 356 far 0 97 0 - 8.0-13.0 Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.8-3.1 1707=99, 3.0/153=48...(8) Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 3.4-3.7 4.1=79, 704/3.0=74...(9) Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 1 out of 3 assignments used, quality = 0.84: HB THR 56 + H GLY 57 OK 84 97 98 88 2.5-3.0 2.1/827=41, 110/3.6=38...(8) HA THR 56 - H GLY 57 far 0 65 0 - 3.5-3.6 HA ALA 55 - H GLY 57 far 0 100 0 - 3.8-5.2 Violated in 1 structures by 0.01 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 5 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.4 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 4.0-5.2 HA GLU 60 - H GLY 57 far 0 100 0 - 7.5-8.0 HA2 GLY 57 - H GLY 357 far 0 97 0 - 8.5-11.2 HA ALA 117 - H GLY 357 far 0 78 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 4.39 A increased from 3.90 A): 2 out of 6 assignments used, quality = 0.99: HA GLU 54 + H GLY 57 OK 95 100 98 97 4.0-4.5 2185=70, 2186/4.4=41...(8) HD3 PRO 58 + H GLY 57 OK 89 93 100 95 4.1-4.5 4.8=76, ~2147=50...(5) HD3 PRO 58 - H GLY 357 far 0 93 0 - 6.9-9.6 HD2 PRO 97 - H GLY 357 far 0 97 0 - 7.3-8.3 HD2 PRO 97 - H GLY 57 far 0 97 0 - 8.6-9.3 HA GLU 54 - H GLY 357 far 0 100 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 5.11 A increased from 4.31 A): 1 out of 4 assignments used, quality = 0.68: HB2 GLU 53 + H GLY 57 OK 68 68 100 99 3.7-5.0 2.5/823=81, 2102/819=74...(6) HB3 GLU 60 - H GLY 57 far 2 100 3 - 5.0-6.4 QB GLU 54 - H GLY 57 far 0 87 0 - 5.4-5.7 QB ARG 123 - H GLY 357 far 0 68 0 - 5.7-7.6 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.65 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.98: QG GLU 53 + H GLY 57 OK 98 98 100 100 2.7-4.5 2103/819=73, 2078/827=63...(9) HB2 GLU 60 - H GLY 57 far 0 87 0 - 4.8-5.6 Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 60 - H GLY 57 far 0 99 0 - 5.5-6.9 QG GLU 99 - H GLY 357 far 0 76 0 - 8.5-10.0 Violated in 20 structures by 1.17 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 0 out of 7 assignments used, quality = 0.00: HB VAL 119 - H GLY 357 far 2 90 3 - 4.9-6.6 HG2 PRO 58 - H GLY 357 far 0 71 0 - 5.4-7.0 QG GLU 54 - H GLY 57 far 0 78 0 - 5.6-6.1 HG2 PRO 58 - H GLY 57 far 0 71 0 - 5.8-6.4 HG2 PRO 97 - H GLY 357 far 0 100 0 - 8.4-9.5 QG GLU 54 - H GLY 357 far 0 78 0 - 9.3-10.7 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.6-11.0 Violated in 5 structures by 0.02 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - H GLY 57 far 0 99 0 - 4.5-5.0 Violated in 20 structures by 0.96 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.4-3.2 2.1/819=89, 4.3=77...(7) Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.71: HG2 GLN 59 + HE22 GLN 59 OK 71 85 85 99 2.5-3.8 3.5=99, 129/5.8=14...(5) HG2 GLN 59 - HE22 GLN 359 far 0 85 0 - 4.4-5.8 HG3 GLN 64 - HE22 GLN 359 far 0 100 0 - 6.4-8.2 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 8.2-9.5 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 9.5-10.3 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 9.8-12.0 Violated in 4 structures by 0.06 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.81 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.9-3.9 3.5=100 HG2 GLN 59 - HE21 GLN 359 far 13 85 15 - 3.2-5.3 HG3 GLN 64 - HE21 GLN 359 far 0 100 0 - 6.6-9.1 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 7.3-8.6 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 9.2-11.5 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 9.3-11.1 Violated in 2 structures by 0.01 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.7-2.7 2.9=100 HA2 GLY 57 - H GLU 60 far 0 76 0 - 4.2-5.0 HA THR 56 - H GLU 60 far 0 78 0 - 6.1-7.3 HA ALA 117 - H GLU 360 far 0 97 0 - 6.4-7.0 HA GLU 53 - H GLU 60 far 0 100 0 - 8.8-9.9 HA2 GLY 57 - H GLU 360 far 0 76 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.35 A increased from 4.09 A): 1 out of 8 assignments used, quality = 0.85: HA2 GLY 57 + H GLN 59 OK 85 89 100 96 3.9-4.4 1.8/170=73, 2147/832=59...(4) HA GLU 60 - H GLN 59 far 0 100 0 - 5.2-5.4 HA2 GLY 57 - H GLN 359 far 0 89 0 - 6.3-8.3 HA THR 56 - H GLN 59 far 0 63 0 - 7.5-8.8 HA GLU 53 - H GLN 59 far 0 99 0 - 8.2-9.6 HA GLU 60 - H GLN 359 far 0 100 0 - 8.6-9.6 HA ALA 117 - H GLN 359 far 0 90 0 - 9.1-9.7 HA GLU 53 - H GLN 359 far 0 99 0 - 9.8-11.4 Violated in 2 structures by 0.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 3.8-3.9 2.3/836=77, 1.8/834=74...(12) HD2 PRO 58 - H GLN 359 far 0 100 0 - 5.0-6.5 HA TYR 52 - H GLN 59 far 0 100 0 - 6.1-6.8 HA TYR 52 - H GLN 359 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.8 3.0=100 HA GLN 59 - H GLN 359 far 0 100 0 - 4.1-5.0 HA PRO 112 - H GLN 359 far 0 83 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-2.9 2.3/836=78, 1.8/832=77...(12) HD3 PRO 58 - H GLN 359 far 5 100 5 - 4.1-6.6 HD2 PRO 97 - H GLN 359 far 0 100 0 - 7.4-9.1 HA GLU 54 - H GLN 59 far 0 92 0 - 7.6-9.2 HA3 GLY 94 - H GLN 359 far 0 63 0 - 7.7-9.1 HA3 GLY 94 - H GLN 59 far 0 63 0 - 8.8-9.7 HD2 PRO 97 - H GLN 59 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 59 - H GLN 59 far 0 87 0 - 3.6-4.7 HG2 GLN 59 - H GLN 359 far 0 87 0 - 4.8-7.2 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.0-9.1 Violated in 20 structures by 0.70 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.61 A increased from 3.40 A): 1 out of 2 assignments used, quality = 0.50: HG2 PRO 58 + H GLN 59 OK 50 60 90 93 3.4-4.0 2.3/832=56, 2.3/834=55...(8) HG2 PRO 58 - H GLN 359 far 6 60 10 - 3.3-4.6 Violated in 2 structures by 0.03 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 7 assignments used, quality = 0.89: QB GLN 59 + H GLN 59 OK 89 95 100 94 2.0-2.2 3.2=79, 2212/4.6=21...(12) QB GLN 59 - H GLN 359 far 0 95 0 - 3.8-5.8 HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.6-4.8 HB2 GLU 60 - H GLN 359 far 0 100 0 - 8.2-8.9 HB2 LEU 118 - H GLN 359 far 0 100 0 - 8.9-11.3 HG3 PRO 97 - H GLN 359 far 0 76 0 - 9.4-11.3 HB2 PRO 112 - H GLN 359 far 0 71 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 62 - H GLN 59 far 0 100 0 - 7.1-7.7 HG3 ARG 123 - H GLN 359 far 0 100 0 - 9.4-11.1 HB2 LEU 62 - H GLN 359 far 0 100 0 - 9.4-9.9 Violated in 20 structures by 2.14 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 62 - H GLN 59 far 0 99 0 - 7.3-8.6 QB ALA 115 - H GLN 359 far 0 99 0 - 7.7-8.4 HG LEU 62 - H GLN 359 far 0 99 0 - 8.4-10.0 Violated in 20 structures by 2.02 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 116 - H GLN 359 far 0 99 0 - 5.5-5.8 QB ALA 116 - H GLN 59 far 0 99 0 - 8.1-8.7 Violated in 20 structures by 1.34 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 3 assignments used, quality = 0.93: QG2 VAL 119 + H GLN 359 OK 93 99 100 93 3.4-4.3 2156/2164=51, 270/77=47...(6) QG2 VAL 119 - H GLN 59 far 0 99 0 - 7.2-8.1 HG LEU 65 - H GLN 59 far 0 100 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.44: QD1 LEU 62 + H GLN 59 OK 44 98 45 100 5.4-6.1 2196/3.0=92...(10) QD1 LEU 62 - H GLN 359 far 0 98 0 - 6.2-7.1 Violated in 15 structures by 0.15 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 5.24 A increased from 4.41 A): 1 out of 10 assignments used, quality = 0.97: HA LEU 62 + HE21 GLN 359 OK 97 99 100 98 3.9-5.1 1852/1.7=78, 8202/851=60...(5) HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.5-9.0 HD3 PRO 58 - HE21 GLN 359 far 0 65 0 - 6.6-8.4 HA GLU 113 - HE21 GLN 59 far 0 97 0 - 6.6-7.7 HD3 PRO 58 - HE21 GLN 59 far 0 65 0 - 7.3-9.0 HA3 GLY 94 - HE21 GLN 359 far 0 100 0 - 7.6-10.2 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 8.7-10.8 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 9.1-11.0 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 9.2-11.4 HA3 GLY 94 - HE21 GLN 59 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 9 assignments used, quality = 0.98: HA GLN 59 + HE21 GLN 359 OK 95 97 100 97 2.0-3.0 ~164=40, ~167=39...(11) HA GLN 59 + HE21 GLN 59 OK 68 97 78 89 3.4-4.6 129/3.5=47, 5.8=43...(6) HA ALA 116 - HE21 GLN 59 far 0 81 0 - 6.0-6.5 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 6.8-8.4 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 7.5-9.8 HA ALA 116 - HE21 GLN 359 far 0 81 0 - 7.6-8.6 HA LEU 65 - HE21 GLN 359 far 0 63 0 - 7.8-9.6 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 8.0-9.6 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.50 A increased from 5.01 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 60 - HE21 GLN 359 far 17 100 18 - 4.8-5.9 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 7.5-8.5 HA2 GLY 57 - HE21 GLN 359 far 0 97 0 - 7.7-9.5 HA ALA 117 - HE21 GLN 59 far 0 78 0 - 8.9-10.2 HA2 GLY 57 - HE21 GLN 59 far 0 97 0 - 9.2-10.6 Violated in 8 structures by 0.03 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 58 - HE21 GLN 359 far 0 100 0 - 7.2-9.3 HA ALA 63 - HE21 GLN 359 far 0 100 0 - 7.6-8.5 HA TYR 52 - HE21 GLN 359 far 0 100 0 - 8.1-10.4 HA GLN 64 - HE21 GLN 359 far 0 73 0 - 8.7-10.4 HD2 PRO 58 - HE21 GLN 59 far 0 100 0 - 8.7-10.0 HA GLU 85 - HE21 GLN 359 far 0 76 0 - 8.8-10.5 Violated in 20 structures by 1.67 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 359 far 0 83 0 - 5.9-8.0 QB TYR 52 - HE21 GLN 59 far 0 83 0 - 8.2-9.5 Violated in 20 structures by 1.98 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.40 A increased from 3.91 A): 2 out of 7 assignments used, quality = 0.73: QB GLN 59 + HE21 GLN 359 OK 55 63 90 97 3.1-4.5 1620/1658=48, 2.5/844=41...(10) QB GLN 59 + HE21 GLN 59 OK 41 63 65 100 3.9-4.6 4.0=100 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 5.5-7.7 HB3 PRO 58 - HE21 GLN 359 far 0 99 0 - 5.7-8.0 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 6.2-8.5 HB3 PRO 58 - HE21 GLN 59 far 0 99 0 - 7.4-8.9 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 63 - HE21 GLN 359 far 0 93 0 - 6.1-7.1 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 8.5-10.0 QB ALA 117 - HE21 GLN 59 far 0 95 0 - 8.8-9.5 HB2 LEU 96 - HE21 GLN 359 far 0 98 0 - 9.7-12.2 Violated in 20 structures by 2.01 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 4.63 A increased from 3.70 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 116 + HE21 GLN 59 OK 92 99 100 93 4.3-4.7 1658=93 QB ALA 116 - HE21 GLN 359 far 0 99 0 - 6.0-7.3 QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 6.8-8.8 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 7.1-10.4 QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 9.9-10.9 Violated in 2 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 1 out of 8 assignments used, quality = 0.80: QG1 VAL 88 + HE21 GLN 359 OK 80 100 90 89 4.0-5.6 8202/843=69, 8196/853=56 QG1 VAL 88 - HE21 GLN 59 far 5 100 5 - 5.5-7.7 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 9.4-11.1 HB3 LEU 96 - HE21 GLN 359 far 0 87 0 - 9.5-12.0 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 9.6-11.7 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 9.7-11.5 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 9.7-12.1 QD1 ILE 100 - HE21 GLN 359 far 0 78 0 - 9.9-11.6 Violated in 4 structures by 0.03 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + HE21 GLN 359 OK 90 90 100 99 1.6-2.9 1619/1658=63, 2.1/853=53...(13) QD1 LEU 62 + HE21 GLN 59 OK 85 90 100 94 2.6-4.5 2196/5.8=45, 2208/3.5=40...(8) Violated in 0 structures by 0.00 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + HE21 GLN 359 OK 96 99 100 97 3.6-4.9 779/843=64, 8196/851=62...(8) QD2 LEU 62 + HE21 GLN 59 OK 34 99 55 63 4.6-6.7 2.1/852=40, ~857=30, ~2301=11 Violated in 0 structures by 0.00 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 9 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.7-4.1 4.0=100 QB GLN 59 + HE22 GLN 359 OK 79 93 90 94 3.6-5.0 3.2/167=55, 848/1.7=38...(9) HB2 GLU 60 - HE22 GLN 359 far 0 57 0 - 5.2-6.7 HB3 PRO 58 - HE22 GLN 359 far 0 81 0 - 5.8-6.8 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.8-8.4 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.0-8.9 HB3 PRO 58 - HE22 GLN 59 far 0 81 0 - 7.3-8.4 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 8.6-9.8 QB GLU 67 - HE22 GLN 359 far 0 68 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 117 - HE22 GLN 59 far 0 63 0 - 8.9-9.9 Violated in 20 structures by 4.71 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 116 - HE22 GLN 59 far 0 99 0 - 4.3-5.3 QB ALA 116 - HE22 GLN 359 far 0 99 0 - 6.1-7.7 QG2 THR 56 - HE22 GLN 359 far 0 63 0 - 6.6-8.1 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 7.1-9.2 QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 9.7-10.7 Violated in 20 structures by 0.69 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HE22 GLN 359 OK 98 100 100 98 2.1-3.8 4.0/1852=47, 842/167=40...(13) QD1 LEU 62 + HE22 GLN 59 OK 86 100 93 93 3.1-5.0 2196/5.8=43, 2276/828=35...(10) Violated in 0 structures by 0.00 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.5 3.5=100 HA GLN 59 - H GLU 360 far 0 97 0 - 6.0-6.8 HA PHE 92 - H GLU 60 far 0 68 0 - 7.4-8.4 HA PHE 92 - H GLU 360 far 0 68 0 - 7.7-8.7 HA PRO 112 - H GLU 360 far 0 95 0 - 8.6-9.2 QA GLY 121 - H GLU 360 far 0 97 0 - 8.7-9.4 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 5 assignments used, quality = 0.79: HD3 PRO 58 + H GLU 60 OK 79 99 100 80 4.0-4.8 834/4.6=59, 1764/865=40 HD3 PRO 58 - H GLU 360 far 0 99 0 - 6.8-8.9 HA GLU 54 - H GLU 60 far 0 99 0 - 8.3-10.1 HA GLU 113 - H GLU 360 far 0 71 0 - 8.4-8.8 HD2 PRO 97 - H GLU 360 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 4.40 A increased from 3.52 A): 2 out of 5 assignments used, quality = 0.86: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 4.1-4.4 3.0/862=84, 3.0/2250=73...(15) HG3 GLU 60 + H GLU 60 OK 47 63 75 100 4.3-4.5 3.0/862=84, 1.8/2245=74...(12) HB2 PRO 58 - H GLU 60 far 0 97 0 - 4.8-5.2 HB2 PRO 58 - H GLU 360 far 0 97 0 - 5.5-5.8 HG2 GLN 101 - H GLU 360 far 0 99 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 7 assignments used, quality = 0.99: HB2 GLU 60 + H GLU 60 OK 97 98 100 98 2.2-2.3 2250=67, 1.8/862=62...(13) QB GLN 59 + H GLU 60 OK 79 99 100 80 2.7-2.9 2212=58, 837/4.6=23...(6) QB GLN 59 - H GLU 360 far 0 99 0 - 5.8-7.3 HB2 LEU 118 - H GLU 360 far 0 100 0 - 7.4-9.6 HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.2-8.7 HB2 PRO 112 - H GLU 360 far 0 85 0 - 9.1-9.7 QB GLU 67 - H GLU 60 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.3-2.9 2251=71, 1.8/2250=59...(15) HG LEU 93 - H GLU 360 far 0 100 0 - 8.0-9.5 QB ARG 123 - H GLU 360 far 0 83 0 - 8.6-10.6 HB VAL 104 - H GLU 360 far 0 63 0 - 8.7-10.0 HB2 GLU 53 - H GLU 60 far 0 83 0 - 9.3-10.5 QB GLU 54 - H GLU 60 far 0 73 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 63 - H GLU 60 far 0 99 0 - 5.2-5.9 HB2 LEU 96 - H GLU 360 far 0 96 0 - 7.5-8.9 HG12 ILE 100 - H GLU 360 far 0 81 0 - 9.8-11.3 Violated in 20 structures by 1.11 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 - H GLU 360 far 0 63 0 - 6.8-7.2 QB ALA 55 - H GLU 60 far 0 100 0 - 8.3-9.5 Violated in 20 structures by 2.15 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 5.08 A increased from 4.51 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 4.4-5.0 1776=99, 1767/862=77...(6) HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.50 A increased from 4.67 A): 1 out of 9 assignments used, quality = 0.80: HA LEU 62 + HE22 GLN 359 OK 80 81 100 100 5.0-5.5 1852=80, 843/1.7=75...(7) HA3 GLY 94 - HE22 GLN 359 far 0 93 0 - 5.9-9.2 HD3 PRO 58 - HE22 GLN 359 far 0 95 0 - 6.7-7.4 HD3 PRO 58 - HE22 GLN 59 far 0 95 0 - 7.2-8.1 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 7.3-9.8 HA GLU 113 - HE22 GLN 59 far 0 100 0 - 7.6-8.7 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 9.2-11.1 HD2 PRO 97 - HE22 GLN 359 far 0 90 0 - 9.8-12.3 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 9.9-11.4 Violated in 1 structures by 0.00 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 2 out of 7 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 359 OK 99 100 100 99 1.8-2.9 3.0/167=62, 844/1.7=42...(11) HA GLN 59 + HE22 GLN 59 OK 88 100 93 95 3.4-4.8 4.2/828=64, 5.8=51...(6) HA PRO 112 - HE22 GLN 359 far 0 83 0 - 7.2-8.8 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 7.3-8.9 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 7.6-9.3 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 7.6-8.8 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 5.50 A increased from 4.84 A): 1 out of 3 assignments used, quality = 0.32: HA GLU 60 + HE22 GLN 359 OK 32 90 80 45 4.9-6.2 4.9/867=33, 2247/186=17 HA GLU 60 - HE22 GLN 59 far 0 90 0 - 7.2-8.9 HA ALA 117 - HE22 GLN 59 far 0 100 0 - 9.0-10.2 Violated in 7 structures by 0.08 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + H ALA 61 OK 95 96 100 100 3.4-3.9 1666/892=89, ~266=62...(7) QE PHE 92 + H ALA 361 OK 92 95 100 98 4.0-4.1 132/177=70, ~8145=62...(5) QE PHE 92 - H ALA 61 far 0 95 0 - 7.4-7.9 HD2 HIS 51 - H ALA 61 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: QD TYR 52 - H ALA 61 far 0 60 0 - 6.3-7.0 HE22 GLN 64 - H ALA 61 far 0 71 0 - 7.2-7.9 QD TYR 52 - H ALA 361 far 0 60 0 - 9.5-10.0 Violated in 20 structures by 1.45 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - H ALA 61 far 0 100 0 - 7.8-8.9 QE TYR 52 - H ALA 361 far 0 100 0 - 9.1-10.0 Violated in 20 structures by 3.35 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.65 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.56: HA PRO 58 + H ALA 61 OK 56 95 100 60 3.9-4.4 3.6/162=59 HA PRO 58 - H ALA 361 far 0 95 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.7 3.0=100 HB THR 56 - H ALA 61 far 0 85 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 111 - H LEU 362 far 0 65 0 - 9.6-11.6 Violated in 20 structures by 6.19 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 58 - H LEU 62 far 0 95 0 - 6.9-7.3 Violated in 20 structures by 2.34 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 63 - H LEU 62 far 0 100 0 - 5.5-5.6 HA GLN 64 - H LEU 62 far 0 89 0 - 7.1-7.3 HA GLU 85 - H LEU 62 far 0 57 0 - 8.2-8.9 HA GLU 114 - H LEU 362 far 0 90 0 - 8.6-8.9 HA TYR 52 - H LEU 62 far 0 100 0 - 9.3-10.0 HD2 PRO 58 - H LEU 62 far 0 96 0 - 9.5-9.8 Violated in 20 structures by 1.01 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 4.30 A increased from 3.62 A): 1 out of 7 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 100 3.9-4.3 2215=96, 2196/889=54...(9) HA PHE 92 - H LEU 62 far 0 68 0 - 4.5-5.2 HA GLN 59 - H LEU 362 far 0 97 0 - 6.2-6.8 HA PRO 112 - H LEU 362 far 0 95 0 - 6.7-7.0 HA PHE 92 - H LEU 362 far 0 68 0 - 7.8-8.4 HA GLN 91 - H LEU 62 far 0 100 0 - 8.2-8.9 HA PRO 112 - H LEU 62 far 0 95 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 8 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.6-2.7 3.0=100 HA GLU 113 - H LEU 362 far 0 100 0 - 4.9-5.4 HA3 GLY 94 - H LEU 62 far 0 99 0 - 8.1-10.5 HA ARG 66 - H LEU 62 far 0 100 0 - 8.4-8.9 HD3 PRO 58 - H LEU 62 far 0 83 0 - 8.6-9.0 HA LEU 62 - H LEU 362 far 0 93 0 - 8.9-10.2 HD3 PRO 112 - H LEU 362 far 0 97 0 - 9.4-9.9 HD3 PRO 58 - H LEU 362 far 0 83 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 2 assignments used, quality = 0.24: HG2 GLN 64 + H LEU 62 OK 24 100 25 95 5.5-5.9 2329/3.6=78, 895/176=78 HB3 ASP 120 - H LEU 362 far 0 100 0 - 9.2-10.2 Violated in 18 structures by 0.17 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 5.50 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.76: HG3 GLN 59 + H LEU 362 OK 76 99 100 77 4.9-5.5 3.5/186=49, 2203/2215=37 HG3 GLN 59 - H LEU 62 poor 20 99 20 - 4.3-6.7 HG2 GLU 113 - H LEU 362 far 0 99 0 - 5.7-6.3 HG3 GLN 64 - H LEU 62 far 0 71 0 - 6.1-6.7 QB GLU 90 - H LEU 62 far 0 93 0 - 9.5-10.9 Violated in 1 structures by 0.00 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 0 out of 11 assignments used, quality = 0.00: QB GLN 59 - H LEU 62 far 0 99 0 - 4.4-5.2 HB2 GLU 60 - H LEU 62 far 0 98 0 - 5.5-6.0 HB2 PRO 112 - H LEU 362 far 0 85 0 - 5.6-6.2 QB GLN 59 - H LEU 362 far 0 99 0 - 6.2-6.7 HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.1-7.5 QB GLU 67 - H LEU 62 far 0 100 0 - 7.8-8.0 HB2 PRO 112 - H LEU 62 far 0 85 0 - 7.9-8.4 QB GLU 85 - H LEU 62 far 0 99 0 - 8.8-10.1 QB GLU 114 - H LEU 362 far 0 100 0 - 9.1-9.4 QG GLU 90 - H LEU 62 far 0 76 0 - 9.4-11.8 HB2 LEU 118 - H LEU 362 far 0 100 0 - 9.6-12.1 Violated in 20 structures by 0.26 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.0-2.3 1670=86, 892/173=46...(14) HB3 GLU 113 - H LEU 362 far 0 81 0 - 7.0-8.2 QB ALA 61 - H LEU 362 far 0 100 0 - 7.0-8.0 HB3 PRO 112 - H LEU 362 far 0 97 0 - 7.0-7.5 HB3 PRO 112 - H LEU 62 far 0 97 0 - 7.4-8.0 HG LEU 96 - H LEU 62 far 0 76 0 - 9.0-13.2 HG LEU 96 - H LEU 362 far 0 76 0 - 9.1-11.6 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 3 assignments used, quality = 0.97: HB2 LEU 62 + H LEU 62 OK 97 99 100 98 2.3-2.6 1.8/885=55, 3.0/884=50...(10) HB2 LEU 62 - H LEU 362 far 0 99 0 - 8.2-9.1 QB LEU 84 - H LEU 62 far 0 100 0 - 8.4-9.0 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 5 assignments used, quality = 0.40: HG LEU 62 + H LEU 62 OK 40 100 40 99 2.1-4.0 3.0/883=49, 2.1/889=47...(14) QB ALA 115 - H LEU 362 far 0 95 0 - 6.5-7.1 HG LEU 62 - H LEU 362 far 0 100 0 - 6.7-7.5 QB ALA 115 - H LEU 62 far 0 95 0 - 8.5-9.1 HB3 LEU 93 - H LEU 362 far 0 76 0 - 10.0-12.3 Violated in 15 structures by 0.60 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.6-3.6 1.8/883=86, 4.1=75...(12) HB3 LEU 65 - H LEU 62 far 0 85 0 - 5.6-6.3 HB3 LEU 62 - H LEU 362 far 0 90 0 - 9.0-9.6 HB3 LEU 89 - H LEU 362 far 0 100 0 - 9.1-10.2 HB3 LEU 89 - H LEU 62 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 7 assignments used, quality = 0.86: QG1 VAL 88 + H LEU 62 OK 86 98 88 100 4.0-5.2 8202/3.0=85, 2262/888=76...(7) QG1 VAL 88 - H LEU 362 far 0 98 0 - 7.0-7.7 QD2 LEU 118 - H LEU 362 far 0 100 0 - 9.3-9.9 QD1 LEU 118 - H LEU 362 far 0 90 0 - 9.4-10.6 QD1 LEU 93 - H LEU 62 far 0 85 0 - 9.5-11.4 QD1 LEU 93 - H LEU 362 far 0 85 0 - 9.5-11.1 QG2 ILE 100 - H LEU 362 far 0 90 0 - 9.9-11.5 Violated in 4 structures by 0.05 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 2.6-3.5 2399=86, 2368/3.0=74...(15) QD1 LEU 87 - H LEU 62 far 0 68 0 - 6.8-7.3 QD1 LEU 65 - H LEU 362 far 0 96 0 - 7.8-8.6 QD2 LEU 89 - H LEU 362 far 0 63 0 - 9.1-9.9 QD2 LEU 89 - H LEU 62 far 0 63 0 - 9.4-10.1 QD1 LEU 84 - H LEU 62 far 0 68 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.96 A increased from 3.73 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 3.3-3.8 2.1/884=88, 2313=83...(16) QD2 LEU 62 - H LEU 362 far 0 100 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.7-3.2 2.1/884=85, 2304=70...(17) QD1 LEU 62 - H LEU 362 far 0 98 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.63: HG2 GLU 60 + H ALA 61 OK 63 73 90 95 3.4-4.2 3.0/891=70, 2227/3.5=46...(6) HG3 GLU 60 - H ALA 61 far 8 63 13 - 3.9-4.7 HB2 PRO 58 - H ALA 61 far 0 97 0 - 4.8-5.4 HB2 PRO 58 - H ALA 361 far 0 97 0 - 6.5-7.5 Violated in 2 structures by 0.03 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.93: HB2 GLU 60 + H ALA 61 OK 93 100 100 94 3.1-3.4 2249=53, 2250/172=47...(6) QB GLN 59 - H ALA 61 far 0 95 0 - 4.2-4.3 QB GLN 59 - H ALA 361 far 0 95 0 - 5.3-6.3 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.3-6.8 QB GLU 67 - H ALA 61 far 0 100 0 - 8.3-8.8 HB2 PRO 112 - H ALA 361 far 0 71 0 - 8.3-8.9 HB2 LEU 118 - H ALA 361 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 7 assignments used, quality = 0.96: QB ALA 61 + H ALA 61 OK 96 100 100 96 2.1-2.2 3.1=87, 882/173=40...(7) QB ALA 61 - H ALA 361 far 0 100 0 - 7.5-8.3 HG LEU 96 - H ALA 61 far 0 76 0 - 7.6-11.4 HG LEU 96 - H ALA 361 far 0 76 0 - 7.9-9.7 HB3 GLU 113 - H ALA 361 far 0 81 0 - 9.4-10.5 HB3 PRO 112 - H ALA 361 far 0 97 0 - 9.4-10.0 HB3 PRO 112 - H ALA 61 far 0 97 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 - H ALA 361 far 0 63 0 - 7.6-8.0 QB ALA 115 - H ALA 61 far 0 63 0 - 9.4-10.0 Violated in 20 structures by 3.62 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 0 out of 3 assignments used, quality = 0.00: QG2 THR 56 - H ALA 61 far 0 95 0 - 5.1-5.4 HB3 LEU 62 - H ALA 61 far 0 87 0 - 6.3-6.6 HG3 GLN 91 - H ALA 61 far 0 89 0 - 6.8-9.5 Violated in 20 structures by 1.16 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 3.8-4.6 907/179=91, 2326/900=83...(6) HB3 ASP 120 - H ALA 363 far 0 100 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 5.50 A increased from 4.49 A): 1 out of 3 assignments used, quality = 0.89: HG2 GLU 113 + H ALA 363 OK 89 92 100 97 3.7-5.5 3841/3.0=65...(5) HG3 GLN 59 - H ALA 63 far 0 100 0 - 6.5-8.6 HG3 GLN 59 - H ALA 363 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 0 out of 9 assignments used, quality = 0.00: HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.1-5.8 QB GLU 67 - H ALA 63 far 0 100 0 - 5.5-5.9 QB GLN 59 - H ALA 63 far 0 99 0 - 5.8-6.4 HB3 GLN 64 - H ALA 63 far 0 73 0 - 6.0-6.2 HB2 PRO 112 - H ALA 363 far 0 85 0 - 6.2-6.7 QB GLU 114 - H ALA 363 far 0 100 0 - 7.2-7.5 HB2 LEU 118 - H ALA 363 far 0 100 0 - 8.5-10.4 QB GLN 59 - H ALA 363 far 0 99 0 - 8.6-9.3 QB GLU 85 - H ALA 63 far 0 99 0 - 9.5-11.0 Violated in 20 structures by 0.40 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 62 + H ALA 63 OK 97 99 100 97 2.6-2.9 1.8/901=62, 1878=57...(6) QB LEU 84 - H ALA 63 far 0 100 0 - 8.0-8.5 HG3 PRO 109 - H ALA 363 far 0 97 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 63 + H ALA 63 OK 87 95 100 92 2.1-2.3 3.0=77, 911/179=38...(6) QG ARG 66 - H ALA 63 far 0 60 0 - 4.3-4.7 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.79 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 3.1-3.7 1.8/899=83, 4.6=56...(6) HB3 LEU 65 - H ALA 63 far 0 68 0 - 6.1-6.7 HB3 LEU 89 - H ALA 363 far 0 97 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 5.01 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.5-4.9 3.2/899=89, 2.1/8311=88...(9) QD2 LEU 62 - H ALA 363 far 0 99 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 4.0-4.3 8311=98, 3.2/899=77...(8) QD1 LEU 62 - H ALA 363 far 0 98 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 5.26 A increased from 4.95 A): 1 out of 5 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 90 90 100 100 4.1-5.1 2368/3.6=75, 2.1/2406=71...(6) QD1 LEU 87 - H ALA 63 far 0 100 0 - 7.2-7.6 QD2 LEU 89 - H ALA 363 far 0 100 0 - 8.7-9.6 QD1 LEU 84 - H ALA 63 far 0 100 0 - 8.9-10.0 QD1 LEU 65 - H ALA 363 far 0 90 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.7-2.6 2339=99, 1.8/908=70...(17) HB3 ASP 120 - H GLN 364 far 0 100 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 2.0-3.5 2351=92, 1.8/907=74...(15) HG2 GLU 113 - H GLN 364 far 0 96 0 - 5.2-7.2 HG3 GLN 59 - H GLN 64 far 0 63 0 - 8.3-10.3 HG3 GLN 59 - H GLN 364 far 0 63 0 - 8.5-9.6 HG2 GLN 59 - H GLN 364 far 0 71 0 - 8.7-9.9 HG2 GLN 59 - H GLN 64 far 0 71 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 99 2.6-2.8 2343=68, 1.8/2347=58...(13) HB VAL 119 - H GLN 364 far 0 90 0 - 7.2-10.0 HG3 GLU 114 - H GLN 364 far 0 90 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.63 A increased from 3.23 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.6-3.6 2347=100, 1.8/909=84...(14) QB GLU 67 - H GLN 64 far 0 92 0 - 4.0-4.5 HB2 GLU 60 - H GLN 64 far 0 97 0 - 4.7-5.6 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.4-8.2 QB GLN 59 - H GLN 64 far 0 65 0 - 7.4-7.7 QB GLU 114 - H GLN 364 far 0 76 0 - 8.6-9.0 QB GLN 59 - H GLN 364 far 0 65 0 - 9.4-10.2 HB2 LEU 118 - H GLN 364 far 0 90 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 2.1-2.5 1697=98, 900/179=56...(7) Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.7-2.9 3.4=98, 2339/188=28...(9) HB3 ASP 120 - HE21 GLN 364 far 0 97 0 - 3.6-4.6 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 3 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.2-2.4 3.4=100 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 9.6-11.8 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 9.6-11.6 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 = 0.89: HG3 GLU 60 + HE21 GLN 64 OK 89 93 98 98 2.0-2.7 1.8/2242=61, 2238=60...(7) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.4-7.2 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.1-10.3 Violated in 1 structures by 0.03 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.30 A increased from 4.05 A): 2 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.9-4.3 4.6=81, 2335/3.4=81...(12) HB2 GLU 60 + HE21 GLN 64 OK 43 97 45 99 4.1-4.7 3.0/914=74, 138/2242=67...(7) QB GLU 67 - HE21 GLN 64 far 0 92 0 - 5.9-6.9 QG GLU 53 - HE21 GLN 64 far 0 90 0 - 6.6-7.6 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.2-9.5 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 8.3-8.8 HB2 LEU 118 - HE21 GLN 364 far 0 90 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.80 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.92: HB3 GLU 60 + HE21 GLN 64 OK 92 100 93 100 4.3-5.0 3.0/914=85, 3.0/2242=78...(6) Violated in 3 structures by 0.02 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 5.06 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + HE21 GLN 64 OK 99 100 100 99 4.1-4.8 2321/3.4=81, 926/1.7=73...(5) QB ALA 117 - HE21 GLN 364 far 0 65 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - HE21 GLN 64 far 0 99 0 - 8.2-9.1 Violated in 20 structures by 3.56 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.3-3.7 1772=76, 1770/1.7=75...(6) HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.40 A increased from 5.08 A): 1 out of 1 assignment used, quality = 0.73: QD1 LEU 68 + HE21 GLN 64 OK 73 73 100 99 4.8-5.4 929/1.7=83, 2497/3.4=55...(6) Violated in 1 structures by 0.00 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.7-3.8 3.4=100 HB3 ASP 120 - HE22 GLN 364 poor 19 97 20 - 3.7-4.9 Violated in 0 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.5-3.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.08 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.78: HG3 GLU 60 + HE22 GLN 64 OK 78 81 98 99 3.3-4.2 914/1.7=85, ~2242=54...(7) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 5.8-6.7 Violated in 1 structures by 0.05 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 4.3-4.5 4.6=100 HB2 GLU 60 - HE22 GLN 64 far 0 97 0 - 5.5-6.2 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 5.7-6.6 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 6.9-8.5 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.0-9.4 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 60 - HE22 GLN 64 far 0 76 0 - 5.7-6.1 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 6.0-7.7 Violated in 20 structures by 1.12 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.42 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 63 + HE22 GLN 64 OK 97 100 98 100 4.5-5.5 917/1.7=89, 2321/3.4=88...(5) QB ALA 117 - HE22 GLN 364 poor 18 65 28 - 4.9-6.7 Violated in 2 structures by 0.01 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - HE22 GLN 64 far 0 95 0 - 8.5-9.6 Violated in 20 structures by 3.98 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 3.5-4.7 1770=99, 1772/1.7=98 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 68 + HE22 GLN 64 OK 83 89 95 99 4.4-5.2 920/1.7=77, 2497/3.4=64...(5) Violated in 0 structures by 0.00 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.2-2.8 2384=65, 1.8/933=64...(15) QB ARG 70 - H LEU 65 far 0 68 0 - 7.4-7.7 QB ARG 46 - H LEU 65 far 0 63 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.95: HB2 GLN 64 + H LEU 65 OK 95 97 100 98 2.3-3.1 2344=67, 909/201=55...(6) HB VAL 88 - H LEU 65 far 0 57 0 - 4.7-7.7 HB VAL 119 - H LEU 365 far 0 76 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 2 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.6-4.2 4.3=100 QB GLU 67 + H LEU 65 OK 42 78 98 55 4.2-4.4 2466/3.6=31, 2348=24...(4) HB2 LEU 68 - H LEU 65 far 0 85 0 - 5.0-7.0 HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.7-7.6 QG GLU 90 - H LEU 65 far 0 100 0 - 8.4-11.7 QB GLU 85 - H LEU 65 far 0 81 0 - 9.1-10.2 QB GLU 114 - H LEU 365 far 0 57 0 - 9.4-10.1 QB GLN 71 - H LEU 65 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 3.5-3.6 1.8/930=81, 2382=80...(15) Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.36 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.94: QB ALA 63 + H LEU 65 OK 94 100 95 99 4.1-4.3 1697/201=79, 1698=73...(6) QB ALA 117 - H LEU 365 far 0 65 0 - 6.7-7.4 HG3 ARG 70 - H LEU 65 far 0 81 0 - 9.5-10.4 Violated in 3 structures by 0.02 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.38 A increased from 3.51 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.9-4.2 2393=89, 2.1/936=85...(15) QD2 LEU 68 - H LEU 65 far 0 99 0 - 6.3-6.8 QD2 LEU 87 - H LEU 65 far 0 73 0 - 7.0-7.3 QG2 VAL 119 - H LEU 365 far 0 99 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 3.2-3.8 2400=80, 2.1/937=67...(14) QD1 LEU 87 - H LEU 65 far 0 85 0 - 4.8-5.1 QD1 LEU 84 - H LEU 65 far 0 85 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 2.0-3.2 2408=80, 2.1/936=74...(14) HG2 ARG 44 - H LEU 65 far 0 97 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.50 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.67: QD2 LEU 62 + H LEU 65 OK 67 99 68 100 5.3-5.8 2315=94, 2261/936=84...(10) QD1 LEU 73 - H LEU 65 far 0 100 0 - 7.8-8.4 QD2 LEU 62 - H LEU 365 far 0 99 0 - 9.0-9.5 Violated in 6 structures by 0.05 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 3.9-4.3 2340=82, 3.0/931=77...(9) HB3 ASP 120 - H LEU 365 far 0 98 0 - 9.1-10.1 HA ARG 44 - H LEU 65 far 0 76 0 - 9.3-10.1 HG2 GLN 71 - H LEU 65 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.83 A increased from 4.07 A): 1 out of 3 assignments used, quality = 0.85: HD2 ARG 66 + H ARG 66 OK 85 87 98 100 2.5-4.8 2.5/942=92, 3.3/941=91...(7) HB3 PHE 92 - H ARG 66 far 0 83 0 - 8.2-9.0 HE2 LYS 80 - H ARG 66 far 0 97 0 - 9.0-12.7 Violated in 3 structures by 0.01 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.93: QB ARG 66 + H ARG 66 OK 93 98 100 95 2.1-2.5 3.4=66, 2.1/942=45...(9) QB ALA 61 - H ARG 66 far 0 76 0 - 5.4-6.0 HB2 LYS 80 - H ARG 66 far 0 100 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 99 2.3-2.4 2.1/941=83, 2443=55...(12) QB ALA 43 - H ARG 66 far 0 68 0 - 9.0-9.6 QB ALA 95 - H ARG 66 far 0 60 0 - 9.6-10.7 Violated in 1 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 65 + H ARG 66 OK 97 100 100 97 2.8-3.5 4.7=59, 3.2/947=44...(10) HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + H ARG 66 OK 99 100 100 99 2.8-3.7 3162=80, 8231/3.4=61...(7) Violated in 0 structures by 0.00 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 - H ARG 66 far 0 98 0 - 4.7-5.3 QD2 LEU 86 - H ARG 66 far 0 68 0 - 8.3-10.0 QG1 VAL 88 - H ARG 366 far 0 98 0 - 9.9-10.5 Violated in 20 structures by 1.19 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.43 A increased from 4.17 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 99 100 100 99 4.0-4.2 3.2/943=70, 2.1/947=69...(9) QD1 LEU 87 + H ARG 66 OK 79 85 100 93 3.6-4.4 ~8226=41, 2431/3.0=38...(8) QD1 LEU 84 - H ARG 66 far 0 85 0 - 4.9-5.9 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 2 assignments used, quality = 0.99: QD2 LEU 65 + H ARG 66 OK 99 100 100 99 4.0-4.6 793/3.6=77, 3.2/943=75...(8) Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.32 A increased from 5.00 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 62 + H ARG 66 OK 92 93 100 99 4.8-5.2 3148/944=72, 2367/943=59...(7) QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.6-7.1 QD2 LEU 62 - H ARG 366 far 0 93 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.30 A increased from 4.71 A): 1 out of 3 assignments used, quality = 0.86: HD2 ARG 66 + H GLU 67 OK 86 89 98 100 3.0-5.3 2.5/953=93, 3.3/952=88...(9) HA CYS 69 - H GLU 67 far 0 97 0 - 6.5-6.7 HE2 LYS 80 - H GLU 67 far 0 71 0 - 9.0-12.8 Violated in 1 structures by 0.01 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 4.12 A increased from 3.67 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 3.7-4.0 2472=99, 2.5/951=90...(8) HG3 GLU 60 - H GLU 67 far 0 81 0 - 8.3-9.3 HG2 GLU 85 - H GLU 67 far 0 92 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 9 assignments used, quality = 0.96: QB GLU 67 + H GLU 67 OK 96 100 100 96 2.1-2.1 2479=76, 2.5/2472=32...(10) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.0-5.5 QB GLN 71 - H GLU 67 far 0 87 0 - 7.9-8.3 HG3 MET 83 - H GLU 67 far 0 65 0 - 8.8-12.9 QB GLU 114 - H GLU 367 far 0 98 0 - 8.9-9.8 QB GLU 85 - H GLU 67 far 0 100 0 - 9.3-10.3 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.4-10.4 HB2 PRO 112 - H GLU 367 far 0 71 0 - 9.7-10.5 QG GLU 90 - H GLU 67 far 0 89 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.74 A increased from 3.33 A): 1 out of 3 assignments used, quality = 0.98: QB ARG 66 + H GLU 67 OK 98 98 100 100 3.2-3.7 2437=83, 941/209=64...(12) QB ALA 61 - H GLU 67 far 0 76 0 - 6.7-7.1 HB2 LYS 80 - H GLU 67 far 0 100 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 2.1-2.5 2.1/952=80, 2235/951=65...(14) QB ALA 63 - H GLU 67 far 0 65 0 - 4.5-5.1 QG ARG 74 - H GLU 67 far 0 97 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 65 + H GLU 67 OK 97 98 100 99 4.8-5.3 943/209=87, 1.8/2383=45...(7) Violated in 0 structures by 0.00 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.58 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 68 - H GLU 67 far 0 92 0 - 5.0-6.0 HG LEU 65 - H GLU 67 far 0 99 0 - 5.3-6.6 QD2 LEU 87 - H GLU 67 far 0 89 0 - 6.1-6.9 QG2 VAL 119 - H GLU 367 far 0 100 0 - 9.7-11.5 Violated in 18 structures by 0.35 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 2 out of 4 assignments used, quality = 0.88: QD1 LEU 87 + H GLU 67 OK 81 85 100 95 4.6-5.6 ~8226=56, 2431/3.5=46...(8) QD1 LEU 84 + H GLU 67 OK 35 85 43 96 4.9-6.0 8321/195=61, 3027/210=54...(6) QD1 LEU 65 - H GLU 67 far 0 100 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.91: H CYS 69 + H LEU 68 OK 91 100 100 92 2.6-2.8 4.4=44, 987/3.8=37...(7) H GLU 60 - H ALA 416 far 0 62 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 60 - H ALA 416 far 0 69 0 - 4.3-4.5 HA ALA 117 - H ALA 116 far 0 42 0 - 5.1-5.3 HA LEU 118 - H ALA 116 far 0 48 0 - 6.5-6.9 HA ALA 117 - H LEU 368 far 0 68 0 - 9.3-10.0 HA GLU 60 - H LEU 68 far 0 99 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.8-2.9 2.9=100 HA GLU 114 - H ALA 116 far 0 69 0 - 3.8-4.0 HA ALA 63 - H ALA 416 far 0 49 0 - 4.7-5.4 HA ALA 63 - H LEU 68 far 0 78 0 - 6.1-6.6 HA GLU 85 - H LEU 68 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.97: H GLU 67 + H LEU 68 OK 97 100 100 97 2.5-2.6 217=85, 3.3/973=57...(6) QE PHE 47 - H LEU 68 far 0 73 0 - 5.1-5.5 H GLU 67 - H ALA 416 far 0 71 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 3.6-4.2 162/3.0=82, 1688/982=77...(11) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 5.02 A increased from 4.73 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 4.7-4.9 1687/982=86, 2.2/964=78...(7) HE22 GLN 59 - H ALA 116 far 0 99 0 - 7.7-8.7 HE22 GLN 59 - H ALA 416 far 0 99 0 - 8.6-10.2 H PHE 50 - H LEU 68 far 0 40 0 - 8.8-9.6 QD PHE 92 - H ALA 416 far 0 100 0 - 9.6-10.6 HE22 GLN 107 - H ALA 116 far 0 78 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 2 out of 6 assignments used, quality = 0.99: HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 2.9=100 HA ALA 115 + H ALA 116 OK 77 100 78 99 3.5-3.5 3.6=85, 2.1/982=68...(6) HA LEU 65 - H LEU 68 far 0 53 0 - 3.6-4.0 HA LEU 89 - H ALA 116 far 0 100 0 - 5.9-6.5 HA GLN 59 - H ALA 416 far 0 87 0 - 7.3-8.0 HA GLN 59 - H ALA 116 far 0 87 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A): 1 out of 5 assignments used, quality = 0.76: HA CYS 69 + H LEU 68 OK 76 78 100 97 5.2-5.4 3.0/959=97 HD2 ARG 66 - H LEU 68 far 2 100 3 - 5.5-7.7 HB2 PHE 92 - H ALA 116 far 0 69 0 - 5.6-6.0 HD2 ARG 66 - H ALA 416 far 0 71 0 - 7.0-9.9 HE2 LYS 80 - H LEU 68 far 0 95 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.00 A increased from 3.55 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 3.1-4.0 809/2.9=79, 2534=79...(11) QG2 VAL 119 - H ALA 116 far 0 65 0 - 5.1-6.9 HG LEU 65 - H LEU 68 far 0 99 0 - 6.1-6.9 QD2 LEU 87 - H LEU 68 far 0 60 0 - 6.3-7.2 HG LEU 65 - H ALA 416 far 0 70 0 - 8.1-11.2 Violated in 1 structures by 0.00 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.9-3.5 2.1/970=63, 2514=62...(12) QD1 LEU 68 - H ALA 416 far 0 70 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 8 assignments used, quality = 0.94: HB3 LEU 68 + H LEU 68 OK 89 90 100 99 2.2-3.5 3.8=75, 3.2/971=47...(10) QB ALA 63 + H ALA 416 OK 46 56 98 84 3.1-3.6 1693=76, 1696/2446=25 QB ALA 117 - H ALA 116 far 0 68 0 - 4.1-4.3 QB ALA 63 - H LEU 68 far 0 87 0 - 5.8-6.3 HG3 ARG 70 - H LEU 68 far 0 100 0 - 6.7-7.2 QB ALA 117 - H LEU 368 far 0 98 0 - 7.8-8.5 HB2 ARG 44 - H LEU 68 far 0 60 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 9 assignments used, quality = 0.59: QB GLU 67 + H LEU 68 OK 59 73 100 81 2.5-2.7 4.0=46, 3.3/963=39...(5) QB GLU 114 - H ALA 116 far 0 59 0 - 4.4-4.6 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.0-7.0 HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.4-5.9 QB GLN 59 - H ALA 416 far 0 65 0 - 5.5-6.3 HG2 PRO 109 - H ALA 116 far 0 69 0 - 6.0-7.2 HB2 GLU 60 - H ALA 416 far 0 38 0 - 7.2-7.4 QB GLU 67 - H ALA 416 far 0 46 0 - 8.0-8.5 HB2 GLU 60 - H LEU 68 far 0 63 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.49 A increased from 3.78 A): 1 out of 9 assignments used, quality = 0.56: HG LEU 118 + H ALA 116 OK 56 64 100 87 4.0-4.4 3913/565=57, 1293/533=43...(4) HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.3-5.7 HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.5-5.9 QB ARG 46 - H LEU 68 far 0 76 0 - 7.3-8.2 HB VAL 104 - H ALA 116 far 0 56 0 - 7.4-9.6 HB2 LEU 93 - H ALA 116 far 0 58 0 - 7.6-9.1 HB3 GLU 113 - H LEU 368 far 0 60 0 - 8.0-10.2 HB2 LEU 65 - H ALA 416 far 0 72 0 - 8.2-9.1 HG LEU 122 - H ALA 116 far 0 64 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.06 A increased from 3.82 A): 1 out of 8 assignments used, quality = 0.65: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.8-4.0 1623/1662=74, 2446=64...(10) HA ARG 66 - H LEU 68 far 0 44 0 - 4.8-5.0 HD3 PRO 112 - H ALA 116 far 0 85 0 - 7.0-7.4 HA GLU 113 - H LEU 368 far 0 40 0 - 8.6-9.5 HA ARG 48 - H LEU 68 far 0 68 0 - 8.7-9.4 HA VAL 104 - H ALA 116 far 0 63 0 - 8.8-9.9 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.8-9.2 QA GLY 128 - H ALA 116 far 0 95 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 9 assignments used, quality = 0.38: QB GLU 67 + H LEU 68 OK 38 46 100 84 2.5-2.7 4.0=57, 3.3/217=31...(5) QB GLU 114 - H ALA 116 far 0 90 0 - 4.4-4.6 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.0-7.0 HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.4-5.9 QB GLN 59 - H ALA 416 far 0 96 0 - 5.5-6.3 HG2 PRO 109 - H ALA 116 far 0 99 0 - 6.0-7.2 HB2 GLU 60 - H ALA 416 far 0 63 0 - 7.2-7.4 QB GLU 67 - H ALA 416 far 0 73 0 - 8.0-8.5 HB2 GLU 60 - H LEU 68 far 0 38 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 62 - H ALA 416 far 0 100 0 - 5.6-6.1 QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.6-7.0 QD2 LEU 62 - H ALA 116 far 0 100 0 - 8.1-8.5 QD2 LEU 62 - H LEU 68 far 0 71 0 - 8.5-8.9 HB3 ARG 44 - H LEU 68 far 0 62 0 - 9.7-11.2 Violated in 20 structures by 0.61 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 5.50 A increased from 4.44 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 416 OK 96 96 100 100 4.1-5.5 1619/1662=98, 2305=93...(10) QD1 LEU 62 - H ALA 116 far 0 96 0 - 7.3-8.7 QD1 LEU 62 - H LEU 68 far 0 65 0 - 9.0-10.0 Violated in 4 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 87 - H LEU 68 far 0 62 0 - 5.2-5.7 QD2 LEU 89 - H ALA 116 far 0 90 0 - 5.3-6.3 QD1 LEU 84 - H LEU 68 far 0 62 0 - 5.7-6.7 QD1 LEU 65 - H LEU 68 far 0 72 0 - 6.5-6.8 QD1 LEU 65 - H ALA 416 far 0 100 0 - 7.1-8.3 QD1 LEU 65 - H ALA 116 far 0 100 0 - 8.3-8.7 Violated in 20 structures by 0.24 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.11 A increased from 3.87 A): 1 out of 6 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 3.1-4.0 809/2.9=79, 2534=66...(11) QG2 VAL 119 - H ALA 116 far 0 100 0 - 5.1-6.9 HG LEU 65 - H LEU 68 far 0 72 0 - 6.1-6.9 QD2 LEU 87 - H LEU 68 far 0 51 0 - 6.3-7.2 HG LEU 65 - H ALA 416 far 0 100 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.1 1662=100, 1294/533=42...(12) HG3 GLN 91 - H LEU 68 far 0 38 0 - 6.3-8.4 QB ALA 116 - H LEU 368 far 0 71 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 99 2.6-2.9 1691=88, 3.1/565=50...(11) HG LEU 62 - H ALA 416 far 0 99 0 - 5.2-6.7 HG LEU 62 - H ALA 116 far 0 99 0 - 9.6-11.0 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 8 assignments used, quality = 0.89: HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.2-3.5 3.8=90, 3.2/980=48...(10) QB ALA 63 + H ALA 416 OK 67 71 100 95 3.1-3.6 1693=92, 1696/2446=22 QB ALA 117 - H ALA 116 far 0 100 0 - 4.1-4.3 QB ALA 63 - H LEU 68 far 0 44 0 - 5.8-6.3 HG3 ARG 70 - H LEU 68 far 0 71 0 - 6.7-7.2 QB ALA 117 - H LEU 368 far 0 72 0 - 7.8-8.5 HB2 ARG 44 - H LEU 68 far 0 49 0 - 9.0-10.7 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 98 2.2-2.2 1.8/986=73, 2552=70...(6) HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.0-9.2 HB3 PHE 50 - H CYS 69 far 0 71 0 - 8.0-8.6 HG2 MET 83 - H CYS 69 far 0 99 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: HB3 CYS 69 + H CYS 69 OK 97 99 100 98 3.5-3.5 1.8/984=72, 2545=72...(6) Violated in 1 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.56: HB2 LEU 68 + H CYS 69 OK 56 57 100 97 2.4-3.3 4.6=55, 1.8/2526=54...(7) QB GLU 67 - H CYS 69 far 0 97 0 - 4.9-5.0 QB GLN 71 - H CYS 69 far 0 99 0 - 5.6-6.0 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.0-6.3 HG3 MET 83 - H CYS 69 far 0 89 0 - 7.6-11.1 QG GLU 90 - H CYS 69 far 0 99 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.68: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.5 3.6=100 HD3 ARG 70 - H ARG 70 far 8 78 10 - 3.9-4.8 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 2 assignments used, quality = 0.87: QB ARG 70 + H ARG 70 OK 87 89 100 99 2.1-2.2 3.4=79, 276/222=36...(13) QG PRO 75 - H ARG 70 far 0 98 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 100 100 100 100 3.2-4.1 8321=98, 2996/2.9=74...(10) QD1 LEU 87 - H ARG 70 far 0 100 0 - 4.4-5.2 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.6-8.3 Violated in 1 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 5.50 A increased from 4.51 A): 2 out of 2 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 70 OK 99 100 100 99 5.0-5.5 8275/2544=88...(3) QD2 LEU 68 + H ARG 70 OK 28 73 48 79 5.1-5.7 2535/194=54, 2530/97=39 Violated in 0 structures by 0.00 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 5.50 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.98: ?HB3 LEU 73 + H ARG 70 OK 98 99 100 99 5.0-5.5 2554/3.6=89, 2557/2544=89 QG2 VAL 88 - H ARG 70 far 0 100 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 5.50 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.87: HB3 TRP 72 + H ARG 74 OK 87 100 88 99 4.9-6.0 750/290=89, 228/291=81...(4) HD3 ARG 78 - H ARG 74 far 0 100 0 - 8.8-10.1 Violated in 3 structures by 0.06 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.72 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.66: HD3 PRO 75 + H ARG 74 OK 66 68 100 97 3.2-3.7 1.8/2706=56, 2704=51...(9) QD ARG 74 - H ARG 74 far 15 98 15 - 3.6-4.8 HD2 ARG 70 - H ARG 74 far 0 73 0 - 4.7-5.3 HD2 ARG 44 - H ARG 74 far 0 81 0 - 8.7-11.4 Violated in 3 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 5.01 A increased from 4.01 A): 1 out of 4 assignments used, quality = 0.88: QB ARG 70 + H ARG 74 OK 88 89 100 100 4.6-4.9 2.5/314=91, 2.5/3659=80...(5) QG PRO 75 - H ARG 74 far 2 98 3 - 5.1-5.5 QB GLU 76 - H ARG 74 far 0 100 0 - 6.4-6.9 QB GLN 82 - H ARG 74 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.90: QE MET 83 + H ARG 74 OK 90 100 98 92 3.3-3.7 1641/994=38, 1635/4.6=37...(8) HG2 ARG 70 - H ARG 74 far 0 71 0 - 3.9-4.3 HB3 ARG 74 - H ARG 74 far 0 63 0 - 4.0-4.1 QD LYS 80 - H ARG 74 far 0 63 0 - 4.8-8.2 QB LEU 84 - H ARG 74 far 0 93 0 - 6.9-7.5 HG2 ARG 78 - H ARG 74 far 0 100 0 - 8.3-10.0 Violated in 3 structures by 0.01 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 74 lone 7 56 100 12 2.1-2.6 213/314=12 HG3 ARG 70 - H ARG 74 far 0 90 0 - 5.6-5.9 HB3 ARG 78 - H ARG 74 far 0 90 0 - 6.9-7.7 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 3.1-3.3 1.8/997=96, 4.6=79...(7) ?HB3 LEU 73 + H ARG 74 OK 88 91 100 96 2.1-2.6 2679/2704=59, 752/290=39...(7) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.1-2.6 1900/4.6=61...(9) QD2 LEU 68 - H ARG 74 far 0 73 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 4.5-4.7 4.9=93, 3.2/997=88...(9) 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 2 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 3.5-4.0 4.9=88, 3.2/997=86...(8) ?HB3 LEU 73 + H ARG 74 OK 38 39 100 98 2.1-2.6 1635/996=95, 237/3.5=23...(6) Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.98: ?HB3 LEU 73 + H ARG 74 OK 96 97 100 99 2.1-2.6 8122/996=86, 1918/4.9=72...(7) QD1 LEU 84 + H ARG 74 OK 57 63 95 95 3.6-4.3 2996/314=38...(8) HG LEU 73 - H ARG 74 far 0 73 0 - 4.5-5.0 QD1 LEU 87 - H ARG 74 far 0 63 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.37: ?HB3 LEU 73 + H ARG 74 OK 37 100 100 37 2.1-2.6 8187/4.9=22, 2681/2704=19 QG2 VAL 77 - H ARG 74 far 0 100 0 - 4.5-5.1 QG1 VAL 77 - H ARG 74 far 0 96 0 - 6.3-7.5 QD2 LEU 86 - H ARG 74 far 0 100 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.2-3.4 1.8/1011=78, 2737=69...(9) Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.3-3.5 1741=82, 1028/294=72...(11) QG1 VAL 77 - H GLU 76 far 0 100 0 - 4.2-5.7 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 84 - H GLU 76 far 0 99 0 - 6.3-6.7 Violated in 20 structures by 0.77 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 80 - H GLU 76 far 0 96 0 - 6.4-8.8 HB3 ARG 78 - H GLU 76 far 0 87 0 - 6.5-6.9 HG3 ARG 70 - H GLU 76 far 0 87 0 - 7.6-8.0 Violated in 20 structures by 1.11 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.89: QB GLU 76 + H GLU 76 OK 84 85 100 99 2.4-2.6 3.4=88, 2.5/1011=43...(7) QG PRO 75 + H GLU 76 OK 34 76 58 77 3.2-3.5 2.2/310=39, 2.2/311=38...(4) QB GLN 82 - H GLU 76 far 0 97 0 - 9.0-9.6 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 1 assignment used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 2.2-3.8 1.8/1005=74, 2741=66...(9) Violated in 0 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.85: HB3 ARG 74 + H GLU 76 OK 68 100 100 68 2.4-2.9 4.8/310=32, 4.8/311=32 QE MET 83 + H GLU 76 OK 53 76 93 75 3.5-4.0 1643/3.6=41, 1647/306=31...(4) HG2 ARG 78 - H GLU 76 far 0 63 0 - 6.5-8.0 HG LEU 84 - H GLU 76 far 0 78 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 - H GLU 76 far 0 100 0 - 7.3-8.9 Violated in 20 structures by 4.85 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 99 2.6-3.4 2.5/1017=72, 2779/3.9=63...(7) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.92 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 3.0-3.7 3.9=98, 2.1/1028=90...(9) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A): 1 out of 4 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 99 3.7-3.9 4.0=92, 3.4/294=63...(5) QG PRO 75 - H VAL 77 far 0 98 0 - 5.0-5.2 QB GLN 82 - H VAL 77 far 0 100 0 - 7.8-8.4 QB ARG 70 - H VAL 77 far 0 89 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.64: QE MET 83 + H VAL 77 OK 64 71 100 91 2.7-3.1 1730/1028=67...(3) HG2 ARG 78 - H VAL 77 far 0 83 0 - 4.3-5.5 QD LYS 80 - H VAL 77 far 0 99 0 - 6.4-8.4 HG2 ARG 70 - H VAL 77 far 0 100 0 - 8.0-8.4 QB LEU 84 - H VAL 77 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 5.03 A increased from 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + H VAL 77 OK 100 100 100 100 4.7-5.0 1026/295=90...(5) HG3 ARG 70 - H VAL 77 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.16 A increased from 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 4.5-4.9 2806/1026=84, 2835=80...(10) HE2 LYS 80 - H ARG 78 far 0 93 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.50 A increased from 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 5.1-5.5 2837=95, 1.8/1020=89...(9) Violated in 0 structures by 0.00 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.98 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.96: HG2 MET 83 + H ARG 78 OK 96 100 98 99 4.5-5.1 3.4/1025=88, 2946/4.1=66...(4) Violated in 2 structures by 0.01 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 5.19 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.95: HG2 GLU 76 + H ARG 78 OK 95 100 98 98 4.5-5.2 2737/296=63, 2744/300=62...(5) HG2 GLU 81 - H ARG 78 far 0 68 0 - 9.2-11.3 Violated in 2 structures by 0.00 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.90 A increased from 3.67 A): 1 out of 1 assignment used, quality = 0.97: HB VAL 77 + H ARG 78 OK 97 100 98 100 3.6-4.0 2759=100, 2.1/1027=82...(7) Violated in 5 structures by 0.03 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.68: QE MET 83 + H ARG 78 OK 68 71 100 96 2.0-2.4 1730/1027=50, 1647=46...(9) HG2 ARG 78 - H ARG 78 far 12 83 15 - 3.0-4.0 QD LYS 80 - H ARG 78 far 0 99 0 - 6.3-8.0 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.4-9.1 QB LEU 84 - H ARG 78 far 0 99 0 - 8.9-9.3 HB2 LEU 86 - H ARG 78 far 0 90 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 100 2.9-3.2 4.1=63, 1729/1027=50...(13) HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.8-8.5 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.9-2.1 1738=84, 1028/295=60...(15) QG1 VAL 77 - H ARG 78 far 0 96 0 - 3.5-4.1 QD2 LEU 86 - H ARG 78 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.9-2.1 1737=88, 1027/295=42...(15) QG1 VAL 77 - H VAL 77 far 5 96 5 - 3.0-3.9 QD2 LEU 86 - H VAL 77 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 4.9-5.2 1.8/1030=93, 2839=81...(10) HE2 LYS 80 - H SER 79 far 2 93 3 - 5.3-6.4 Violated in 3 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 4.1-4.4 4.0/1035=65, 3.0/2830=62...(9) Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.47: QG GLN 82 + H SER 79 OK 47 63 100 76 3.5-4.0 2934=48, 4.3/322=32, 4.8/320=31 Violated in 3 structures by 0.01 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 76 - H SER 79 far 0 57 0 - 8.9-9.5 Violated in 20 structures by 5.61 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 - H SER 79 far 0 81 0 - 6.6-7.6 Violated in 20 structures by 3.92 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 4.10 A increased from 3.64 A): 1 out of 6 assignments used, quality = 0.96: QE MET 83 + H SER 79 OK 96 97 100 99 3.5-3.9 1645/1035=54...(10) HG2 ARG 78 - H SER 79 far 2 99 3 - 4.2-4.6 QD LYS 80 - H SER 79 far 0 81 0 - 7.1-7.6 QB LEU 84 - H SER 79 far 0 99 0 - 7.8-8.4 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.86: HB3 ARG 78 + H SER 79 OK 86 87 100 99 2.5-2.9 3.0/328=60, 4.7=46...(10) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.47 A increased from 4.86 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 77 + H SER 79 OK 96 96 100 100 5.0-5.4 2766=94, 1729/1035=86...(8) QG1 VAL 77 - H SER 79 far 0 100 0 - 5.8-7.4 QD2 LEU 86 - H SER 79 far 0 99 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.0-3.4 1.8/1039=83, 2.5/1040=80...(14) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-2.3 2.5/1040=76, 1.8/1037=75...(15) HD2 ARG 66 - H LYS 80 far 0 99 0 - 8.2-10.5 HD2 ARG 78 - H LYS 80 far 0 87 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 1 out of 7 assignments used, quality = 0.93: QD LYS 80 + H LYS 80 OK 93 93 100 100 3.5-3.8 2.5/1039=60, 2.5/1041=58...(13) QE MET 83 - H LYS 80 far 11 87 13 - 3.9-4.6 QB LEU 84 - H LYS 80 far 0 100 0 - 5.5-6.0 HG2 ARG 70 - H LYS 80 far 0 97 0 - 7.5-8.6 HG2 ARG 78 - H LYS 80 far 0 95 0 - 8.3-8.5 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 3.1-4.4 730/3.0=82, 2.5/1040=79...(9) Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.1-2.9 4.1=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.9-6.2 HG3 ARG 70 - H LYS 80 far 0 87 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.2-3.6 4.1=100 QB ARG 66 - H LYS 80 far 0 87 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 3.6-4.5 2.5/2896=75, 5.0/1049=67...(9) HD3 ARG 66 - H GLU 81 far 0 78 0 - 6.0-9.2 HD2 ARG 66 - H GLU 81 far 0 60 0 - 6.6-8.8 HD2 ARG 78 - H GLU 81 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.50 A increased from 4.55 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 81 OK 100 100 100 100 4.5-5.6 2861/3.6=81, 1080/337=71...(6) QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.8-9.0 Violated in 7 structures by 0.01 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.92 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.2-4.9 3.0/1049=94, 3.0/1048=86...(6) Violated in 0 structures by 0.00 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 2.3-3.8 1.8/1049=89, 4.5=57...(8) HB3 ARG 78 - H GLU 81 far 0 87 0 - 7.4-7.7 HG3 ARG 70 - H GLU 81 far 0 87 0 - 8.4-9.7 Violated in 1 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.68: HB2 LYS 80 + H GLU 81 OK 68 83 93 89 2.5-3.3 1.8/1048=51, 4.5=33...(7) HB3 GLU 113 - H GLU 381 far 0 71 0 - 8.6-10.1 Violated in 2 structures by 0.02 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.82: HB2 GLU 81 + H GLU 81 OK 82 87 100 95 2.3-2.8 1.8/2920=48, 3.9=48...(8) QB GLN 82 - H GLU 81 far 0 100 0 - 4.3-4.8 QG PRO 75 - H GLU 81 far 0 98 0 - 6.3-7.2 QB ARG 70 - H GLU 81 far 0 89 0 - 7.9-9.7 HB2 GLU 113 - H GLU 381 far 0 81 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.82: HG3 GLU 81 + H GLU 81 OK 82 83 100 99 1.9-3.5 1.8/1052=71, 3.0/1050=65...(8) HB2 MET 83 - H GLU 81 far 0 83 0 - 7.0-7.6 HG3 GLU 113 - H GLU 381 far 0 73 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.98: HG2 GLU 81 + H GLU 81 OK 98 99 100 100 1.9-3.6 1.8/1051=75, 2912=69...(7) QG GLN 82 - H GLU 81 far 0 83 0 - 4.2-6.4 Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.50 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.88: HE2 LYS 80 + H GLN 82 OK 88 95 98 95 5.5-5.6 2871/1060=63...(5) HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.2-10.7 Violated in 20 structures by 0.05 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 0 out of 2 assignments used, quality = 0.00: QG GLN 82 - H GLN 82 far 10 81 13 - 2.4-4.0 HG2 GLU 113 - H GLN 382 far 0 100 0 - 9.3-10.4 Violated in 18 structures by 0.68 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 0 85 0 - 4.7-5.5 Violated in 20 structures by 1.66 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 4.09 A increased from 3.85 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 2.5-4.0 2914=92, 3.0/1062=59...(6) HB2 MET 83 - H GLN 82 far 0 99 0 - 5.7-6.1 HG3 GLU 113 - H GLN 382 far 0 100 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.74 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.85: HB3 LYS 80 + H GLN 82 OK 85 96 95 94 4.6-5.4 1048/335=73, 3.0/2905=60 HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.7-6.1 HG3 ARG 70 - H GLN 82 far 0 87 0 - 9.8-11.0 Violated in 2 structures by 0.03 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.58 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.80: HB3 MET 83 + H GLN 82 OK 80 89 98 92 4.3-4.6 4.1/347=67, 2.9/2982=47...(4) HG2 LYS 80 - H GLN 82 far 4 71 5 - 4.0-6.7 Violated in 2 structures by 0.01 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.15 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.59: HB3 GLU 81 + H GLN 82 OK 59 60 100 98 3.8-4.1 4.5=76, 3.0/1058=61...(5) QG PRO 75 - H GLN 82 far 0 87 0 - 7.6-8.3 QB ARG 70 - H GLN 82 far 0 97 0 - 9.0-10.4 Violated in 4 structures by 0.00 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 3.5-4.1 3.5=100 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.4-8.3 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 48 - HE21 GLN 91 far 5 100 5 - 3.8-5.5 QB ALA 95 - HE21 GLN 91 far 0 99 0 - 4.9-6.0 QB ALA 95 - HE21 GLN 391 far 0 99 0 - 8.5-10.7 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 9.1-10.3 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 9.7-10.8 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.9-10.6 Violated in 19 structures by 0.41 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 3.4-4.1 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 9.5-10.3 HB ILE 100 - HE21 GLN 91 far 0 90 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 73 - H MET 83 far 0 71 0 - 7.7-8.9 QD ARG 74 - H MET 83 far 0 92 0 - 9.9-11.4 Violated in 20 structures by 3.00 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 5.50 A increased from 4.97 A): 0 out of 4 assignments used, quality = 0.00: HE2 LYS 80 - H MET 83 far 2 93 3 - 4.5-6.9 HD2 ARG 78 - H MET 83 far 0 100 0 - 5.6-6.3 HD3 ARG 66 - H MET 83 far 0 60 0 - 7.8-11.4 HD2 ARG 66 - H MET 83 far 0 78 0 - 8.6-10.9 Violated in 3 structures by 0.02 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.98: HG2 MET 83 + H MET 83 OK 98 100 100 98 2.4-3.2 2984=56, 3.4/1070=45...(11) HB2 CYS 69 - H MET 83 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 - H MET 83 far 0 100 0 - 8.7-9.6 Violated in 20 structures by 5.89 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.52 A increased from 3.31 A): 1 out of 7 assignments used, quality = 0.86: QE MET 83 + H MET 83 OK 86 87 100 99 3.2-3.5 1648=65, 3.4/1068=50...(11) QB LEU 84 - H MET 83 far 0 100 0 - 4.2-4.7 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.2-6.2 QD LYS 80 - H MET 83 far 0 93 0 - 6.2-7.1 HG2 ARG 78 - H MET 83 far 0 95 0 - 6.7-7.4 HG2 ARG 70 - H MET 83 far 0 97 0 - 8.3-9.6 Violated in 5 structures by 0.01 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + H MET 83 OK 93 93 100 100 4.6-5.3 1784/3.0=88...(10) Violated in 2 structures by 0.00 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 73 - H MET 83 far 2 99 3 - 5.5-6.4 QD2 LEU 62 - H MET 83 far 0 96 0 - 9.7-10.0 Violated in 13 structures by 0.07 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.74 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 3.5-4.7 3025/348=83, 3004/4.1=70...(10) QD1 LEU 87 - H MET 83 far 0 99 0 - 6.5-7.4 QD1 LEU 65 - H MET 83 far 0 83 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 1.67 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 73 - H MET 83 far 0 93 0 - 5.3-6.4 Violated in 20 structures by 0.74 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 4.44 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.94: HB3 ARG 78 + H MET 83 OK 94 97 100 96 4.1-4.5 1645/1648=71...(4) HG3 ARG 70 - H MET 83 far 0 97 0 - 9.2-10.3 Violated in 2 structures by 0.01 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.90: HB2 MET 83 + H LEU 84 OK 90 95 98 97 2.8-3.4 2987=49, 1.8/2985=48...(11) HG3 GLU 81 - H LEU 84 far 0 95 0 - 6.1-6.9 HG3 GLU 113 - H LEU 384 far 0 89 0 - 6.9-8.6 HB VAL 77 - H LEU 84 far 0 90 0 - 9.8-10.6 Violated in 1 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 1 out of 7 assignments used, quality = 0.96: QB LEU 84 + H LEU 84 OK 96 99 100 97 2.2-2.7 3013=61, 2.5/1080=41...(15) QE MET 83 - H LEU 84 far 0 97 0 - 3.7-4.1 QD LYS 80 - H LEU 84 far 0 81 0 - 5.4-6.9 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.6-6.7 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.8-7.8 HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.8-2.6 3025=99, 2.5/1079=72...(18) QD1 LEU 87 - H LEU 84 far 0 100 0 - 4.5-5.4 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.2-8.7 QD2 LEU 89 - H LEU 84 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 4.2-4.9 2997/1080=91...(11) ?HB3 LEU 73 - H LEU 84 far 6 39 15 - 4.6-5.6 QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 3.7-5.0 2.1/1081=84, 1784/3.5=83...(15) Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 2 assignments used, quality = 0.00: HB2 MET 83 - H GLU 85 far 0 65 0 - 5.0-5.8 HG3 GLU 81 - H GLU 85 far 0 65 0 - 5.6-6.9 Violated in 20 structures by 1.76 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 - H GLU 85 far 0 95 0 - 4.3-6.3 HB2 LEU 87 - H GLU 85 far 0 98 0 - 6.7-7.4 Violated in 20 structures by 1.51 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.68: HG2 GLU 85 + H GLU 85 OK 68 78 100 87 2.0-2.8 1.8/3037=40, 326/2.9=38...(6) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 5 assignments used, quality = 0.00: QB GLN 82 - H GLU 85 far 0 100 0 - 5.1-5.7 HB2 GLU 81 - H GLU 85 far 0 97 0 - 5.2-6.0 HB2 GLU 113 - H GLU 385 far 0 93 0 - 7.6-9.5 QB ARG 70 - H GLU 85 far 0 73 0 - 7.9-9.1 QG PRO 75 - H GLU 85 far 0 90 0 - 9.1-9.9 Violated in 20 structures by 1.43 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.89: QB LEU 84 + H GLU 85 OK 89 93 100 96 2.0-2.7 3012=58, 1079/354=51...(8) HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.8-5.9 QE MET 83 - H GLU 85 far 0 100 0 - 6.0-6.6 QD LYS 80 - H GLU 85 far 0 63 0 - 7.6-8.7 HG2 ARG 70 - H GLU 85 far 0 71 0 - 8.9-10.2 HB2 LEU 62 - H GLU 85 far 0 89 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 86 + H GLU 85 OK 90 96 100 94 4.1-4.6 1096/360=85, 1108/357=61 HB3 LEU 65 - H GLU 85 far 0 76 0 - 6.5-7.6 HB3 LEU 62 - H GLU 85 far 0 96 0 - 8.3-9.6 HB3 LEU 89 - H GLU 85 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + H GLU 85 OK 97 100 100 97 3.2-4.3 3151/2.9=81, ~3032=50...(5) Violated in 0 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 88 - H GLU 85 far 2 90 3 - 4.3-5.7 QD2 LEU 86 - H GLU 85 far 0 100 0 - 4.9-6.5 QG2 VAL 77 - H GLU 85 far 0 100 0 - 8.7-9.4 QG1 VAL 88 - H GLU 385 far 0 90 0 - 9.8-10.5 Violated in 19 structures by 0.49 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.42 A increased from 3.93 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 4.0-4.4 2.5/1087=91, 3024=87...(8) QD1 LEU 87 - H GLU 85 far 7 100 8 - 4.3-5.4 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.0-7.4 QD2 LEU 89 - H GLU 85 far 0 100 0 - 8.6-9.3 Violated in 2 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 - H LEU 86 far 0 99 0 - 4.3-6.7 HB2 LEU 87 - H LEU 86 far 0 100 0 - 5.2-5.5 Violated in 20 structures by 0.57 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 - H LEU 86 far 0 95 0 - 4.7-5.0 HG3 GLU 81 - H LEU 86 far 0 95 0 - 7.5-9.1 HG3 GLU 113 - H LEU 386 far 0 89 0 - 8.1-9.8 Violated in 20 structures by 1.05 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: QB GLN 82 - H LEU 86 far 0 89 0 - 5.2-6.0 QB ARG 70 - H LEU 86 far 0 100 0 - 9.0-10.2 Violated in 20 structures by 1.74 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.47 A increased from 2.92 A): 2 out of 6 assignments used, quality = 0.94: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 2.6-3.4 1.8/1096=67, 4.0=67...(13) HG LEU 86 + H LEU 86 OK 57 76 75 100 3.3-4.5 1109/359=55, 2.1/1099=54...(15) HG LEU 87 - H LEU 86 far 2 68 3 - 3.3-6.0 QB LEU 84 - H LEU 86 far 0 65 0 - 3.9-4.6 QE MET 83 - H LEU 86 far 0 98 0 - 6.3-6.6 HG2 ARG 78 - H LEU 86 far 0 93 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.0-2.4 4.0=78, 1.8/3073=64...(14) HB3 LEU 65 - H LEU 86 far 0 76 0 - 6.4-7.6 HB3 LEU 89 - H LEU 86 far 0 99 0 - 6.8-8.2 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 87 + H LEU 86 OK 98 99 100 100 2.6-4.3 1106/359=73...(8) HG LEU 65 - H LEU 86 far 0 92 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 4.31 A increased from 3.63 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 3.2-4.3 3077=100, 827/3.0=84...(12) QG1 VAL 88 - H LEU 86 far 2 90 3 - 4.3-6.0 QG2 VAL 77 - H LEU 86 far 0 100 0 - 8.4-9.1 QG1 VAL 77 - H LEU 86 far 0 96 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.96 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 86 + H LEU 86 OK 80 97 83 100 3.3-4.2 3080=96, 2.1/3077=63...(14) Violated in 6 structures by 0.09 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.50 A increased from 5.17 A): 1 out of 4 assignments used, quality = 0.79: QD1 LEU 73 + H LEU 86 OK 79 99 80 100 5.0-5.8 2.1/1101=85...(9) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.0-7.7 QD2 LEU 62 - H LEU 386 far 0 100 0 - 9.1-9.7 Violated in 3 structures by 0.03 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 5.16 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 86 OK 100 100 100 100 4.1-5.2 3068/3080=87...(12) Violated in 2 structures by 0.01 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.80: QD2 LEU 73 + H LEU 87 OK 80 100 80 100 3.4-4.6 1788=82, 3134/1106=70...(12) Violated in 3 structures by 0.03 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 3.7-4.6 1927=89, 2.1/1102=83...(11) QD2 LEU 62 - H LEU 87 far 0 100 0 - 7.2-7.7 HB3 ARG 44 - H LEU 87 far 0 93 0 - 8.9-11.1 QD2 LEU 62 - H LEU 387 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 2.3-3.6 3096=75, 2.1/3091=62...(10) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.8-5.3 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.7-6.4 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.2-6.8 Violated in 2 structures by 0.01 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 2.2-3.5 2.1/1109=91, 827/3.6=67...(9) QG1 VAL 88 - H LEU 87 far 0 76 0 - 4.4-5.6 QG2 VAL 77 - H LEU 87 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.5-2.9 3091=97, 2.1/1104=74...(12) HG LEU 65 - H LEU 87 far 0 78 0 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.49 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.76: QG2 VAL 88 + H LEU 87 OK 76 87 100 88 2.9-4.4 1121/369=66, 4.2/366=49 Violated in 0 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.3-3.4 3.0/1109=77, 3083=75...(9) HB3 LEU 65 - H LEU 87 far 0 90 0 - 5.4-6.1 HB3 LEU 89 - H LEU 87 far 0 100 0 - 6.5-7.6 HB3 LEU 62 - H LEU 87 far 0 85 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.58: HG LEU 86 + H LEU 87 OK 58 76 80 96 1.9-4.0 2.1/1105=40, 3.0/1108=34...(12) HG LEU 87 - H LEU 87 poor 14 68 20 - 1.5-3.7 HB2 LEU 86 - H LEU 87 far 0 87 0 - 3.8-4.2 QB LEU 84 - H LEU 87 far 0 65 0 - 4.6-5.4 QE MET 83 - H LEU 87 far 0 98 0 - 6.9-7.2 QB ARG 48 - H LEU 87 far 0 100 0 - 9.0-9.7 Violated in 6 structures by 0.26 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 87 + H LEU 87 OK 98 100 100 98 2.7-3.0 4.1=56, 3.2/1104=48...(10) HB VAL 88 - H LEU 87 far 0 100 0 - 4.1-5.6 Violated in 0 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + H ALA 95 OK 99 100 100 99 2.0-2.2 3.0=92, 3.7/445=32...(12) QB ALA 95 - H ALA 395 far 0 100 0 - 5.6-8.6 QG ARG 48 - H ALA 95 far 0 100 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 3.3-4.3 2.1/1113=80, 3347/445=75...(10) QD2 LEU 96 - H ALA 395 far 0 99 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 96 + H ALA 95 OK 80 81 100 100 2.6-4.3 2.1/1112=70, 4.7/445=60...(12) QD1 LEU 96 - H ALA 395 far 0 81 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.88: QB TYR 52 + H ALA 95 OK 88 100 90 98 4.3-5.7 1713/1111=86, ~246=51...(5) QB TYR 52 - H ALA 395 far 0 100 0 - 8.6-9.3 Violated in 2 structures by 0.07 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: HB3 CYS 69 - H VAL 88 far 0 99 0 - 5.6-6.1 HG2 PRO 112 - H VAL 88 far 0 78 0 - 6.3-7.0 HG2 GLN 59 - H VAL 388 far 0 96 0 - 9.6-10.8 HG2 PRO 112 - H VAL 388 far 0 78 0 - 10.0-11.1 Violated in 20 structures by 1.01 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.81: HB VAL 88 + H VAL 88 OK 81 99 85 96 2.2-3.5 2.1/1121=59, 2.1/1122=49...(7) HB2 LEU 87 - H VAL 88 far 0 100 0 - 3.9-4.2 Violated in 3 structures by 0.05 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.49 A increased from 3.78 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 87 + H VAL 88 OK 96 96 100 100 1.9-4.4 2.1/1123=85, 2.1/3093=74...(9) HG LEU 86 + H VAL 88 OK 71 98 75 97 4.1-6.1 347/3.5=69, 1109/369=67...(5) HG LEU 84 - H VAL 88 far 0 78 0 - 5.8-7.7 HG3 PRO 112 - H VAL 88 far 0 71 0 - 7.9-8.6 QE MET 83 - H VAL 88 far 0 76 0 - 8.1-8.6 QB ARG 48 - H VAL 88 far 0 93 0 - 8.6-9.5 HG3 PRO 112 - H VAL 388 far 0 71 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.29 A increased from 3.82 A): 1 out of 4 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 3.0-4.1 4.7=79, 1.8/3107=76...(7) HG LEU 89 - H VAL 88 far 0 89 0 - 4.4-6.8 QD LYS 80 - H VAL 88 far 0 65 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.77: HB3 LEU 65 + H VAL 88 OK 77 97 100 79 3.3-4.5 2364/1122=58, ~3140=30 HB3 LEU 86 - H VAL 88 far 12 100 13 - 4.4-5.5 HB3 LEU 89 - H VAL 88 far 0 99 0 - 6.0-6.3 HB3 LEU 62 - H VAL 88 far 0 71 0 - 8.0-9.0 Violated in 1 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 1.6-2.7 3161=89, 2.1/1117=68...(8) 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 5 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 2.7-3.7 2768=96, 2.1/1117=82...(8) QD2 LEU 86 - H VAL 88 far 0 81 0 - 4.1-5.1 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.5-10.2 QG1 VAL 88 - H VAL 388 far 0 100 0 - 9.7-10.5 Violated in 2 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.7-2.7 3098=61, 2.1/3093=58...(15) QD1 LEU 65 - H VAL 88 far 0 95 0 - 4.1-4.5 QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.3-6.0 QD2 LEU 89 - H VAL 88 far 0 100 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.50 A increased from 5.13 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + H VAL 88 OK 100 100 100 100 5.0-5.5 3115/1123=87...(8) QD2 LEU 62 - H VAL 88 far 2 100 3 - 5.6-5.8 QD2 LEU 62 - H VAL 388 far 0 100 0 - 7.8-8.3 HB3 ARG 44 - H VAL 88 far 0 93 0 - 9.5-11.7 Violated in 2 structures by 0.00 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 112 - H LEU 89 far 0 60 0 - 4.8-5.2 HB3 CYS 69 - H LEU 89 far 0 100 0 - 8.0-8.5 HG2 GLN 59 - H LEU 389 far 0 100 0 - 8.2-9.8 HG2 GLN 59 - H GLN 401 far 0 86 0 - 9.6-11.4 Violated in 20 structures by 0.96 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.68: HB VAL 88 + H LEU 89 OK 68 100 85 80 2.9-4.2 1117/401=42, 4.4=41...(4) QG GLU 99 - H GLN 101 far 0 75 0 - 4.1-5.1 HB2 LEU 87 - H LEU 89 far 0 100 0 - 5.4-5.8 QB GLN 107 - H GLN 101 far 0 58 0 - 8.6-9.9 QG GLU 125 - H GLN 101 far 0 68 0 - 9.6-15.3 Violated in 3 structures by 0.15 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.75 A increased from 3.53 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 3.4-3.6 4.0=85, 3184/3198=49...(9) HB3 LEU 65 - H LEU 89 far 0 97 0 - 5.3-6.2 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.8-6.4 HB3 LEU 62 - H LEU 389 far 0 71 0 - 8.5-9.2 HB3 LEU 62 - H LEU 89 far 0 71 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 4.40 A increased from 3.70 A): 2 out of 4 assignments used, quality = 0.62: QD1 LEU 65 + H LEU 89 OK 42 93 65 70 4.3-4.7 8282/4.2=55, 8286/473=32 QD1 LEU 87 + H LEU 89 OK 35 63 85 65 3.9-4.7 4.9/366=39, 3098/401=33 QD1 LEU 84 - H LEU 89 far 0 63 0 - 7.4-8.2 HG LEU 73 - H LEU 89 far 0 73 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 - H LEU 89 far 15 100 15 - 5.5-5.9 QD2 LEU 62 - H LEU 389 far 0 100 0 - 6.7-7.3 QD1 LEU 73 - H LEU 89 far 0 100 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 5 assignments used, quality = 0.97: HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.1-2.1 1.8/1135=53, 3535=46...(14) HG3 GLN 101 - H GLN 101 far 2 97 3 - 3.0-3.3 QB GLU 99 - H GLN 101 far 0 87 0 - 4.7-5.4 HB3 PRO 97 - H GLN 101 far 0 60 0 - 6.0-6.2 HB3 PRO 58 - H GLN 101 far 0 97 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.50 A increased from 3.11 A): 1 out of 10 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 3.4-3.4 1.8/1134=85, 4.1=63...(12) HB VAL 104 - H GLN 101 far 0 97 0 - 4.7-7.2 HG LEU 93 - H GLN 101 far 0 81 0 - 5.3-8.8 HB2 ARG 103 - H GLN 101 far 0 83 0 - 5.5-6.9 HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.0-6.1 HB2 LEU 65 - H LEU 89 far 0 46 0 - 6.3-7.2 HG LEU 93 - H LEU 89 far 0 64 0 - 7.3-11.0 QB ARG 123 - H GLN 101 far 0 100 0 - 8.5-10.4 HB2 PRO 109 - H LEU 89 far 0 75 0 - 9.0-9.8 QB GLN 82 - H LEU 89 far 0 60 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 9 assignments used, quality = 0.98: HB ILE 100 + H GLN 101 OK 98 100 100 98 2.4-2.6 3494=59, 2.1/1677=45...(12) HG LEU 87 - H LEU 89 far 0 84 0 - 4.5-6.6 HG2 ARG 103 - H GLN 101 far 0 90 0 - 5.0-7.0 HG LEU 86 - H LEU 89 far 0 81 0 - 5.5-5.8 HG3 PRO 112 - H LEU 89 far 0 86 0 - 6.2-6.5 HG2 GLN 91 - H LEU 89 far 0 64 0 - 7.6-8.1 HG LEU 84 - H LEU 89 far 0 87 0 - 8.4-10.3 HG2 ARG 123 - H GLN 101 far 0 100 0 - 8.5-10.7 HG3 PRO 112 - H LEU 389 far 0 86 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.62: HB2 LEU 96 + H GLN 101 OK 62 63 100 99 2.9-3.1 3.2/1140=44...(15) HG12 ILE 100 - H GLN 101 far 7 100 8 - 3.8-4.2 HB3 LEU 122 - H GLN 101 far 0 100 0 - 7.4-8.5 QG ARG 66 - H LEU 89 far 0 68 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 4.38 A increased from 3.89 A): 1 out of 3 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 2.8-4.2 4.2=100 QG1 VAL 119 - H GLN 101 far 0 65 0 - 5.5-6.0 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.42 A increased from 3.22 A): 2 out of 11 assignments used, quality = 0.88: QG1 VAL 88 + H LEU 89 OK 68 74 100 92 2.2-3.4 4.2=56, 2.1/1130=52...(6) QG2 ILE 100 + H GLN 101 OK 61 98 63 100 3.3-3.6 2.1/1136=70, 1677=62...(16) QQG VAL 104 - H GLN 101 far 0 85 0 - 3.7-4.6 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.4-5.0 HB3 LEU 96 - H GLN 101 far 0 60 0 - 4.4-4.6 QD1 ILE 100 - H GLN 101 far 0 97 0 - 4.4-4.6 QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.6-5.2 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.8-5.7 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.3-9.6 QG1 VAL 88 - H LEU 389 far 0 74 0 - 9.0-9.8 QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.9-10.6 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 1 assignment used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 2.9-3.7 3331/2.9=77, 3.2/1137=71...(22) Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.50 A increased from 5.08 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 96 + H GLN 101 OK 85 92 93 100 5.2-5.6 2.1/1140=96, 3.2/1137=93...(16) Violated in 6 structures by 0.03 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 0 100 0 - 8.1-11.5 HA CYS 69 - H GLU 90 far 0 68 0 - 9.7-10.7 Violated in 20 structures by 3.74 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.93: QB GLU 90 + H GLU 90 OK 93 100 100 94 2.1-2.7 3.4=85, 1157/403=36...(4) HG2 GLN 59 - H GLU 390 far 0 60 0 - 8.3-9.5 HG3 GLN 59 - H GLU 390 far 0 73 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.88 A increased from 3.45 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 89 + H GLU 90 OK 97 100 100 97 3.4-3.7 1.8/1146=66, 4.6=59...(5) HG3 GLU 85 - H GLU 90 far 0 98 0 - 8.5-9.3 HG3 GLU 114 - H GLU 90 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.18 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.93: HG LEU 89 + H GLU 90 OK 93 97 100 96 1.8-4.1 3.0/1144=66, 3.0/1146=60...(5) HG3 PRO 109 - H GLU 90 far 0 65 0 - 6.2-7.2 HB3 ARG 108 - H GLU 90 far 0 96 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 4.21 A increased from 3.96 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 99 3.7-4.2 1.8/1144=84, 4.6=76...(5) HB3 LEU 65 - H GLU 90 far 0 97 0 - 6.0-7.1 HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.8-7.8 HB3 LEU 62 - H GLU 390 far 0 71 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 90 far 0 63 0 - 4.4-5.2 QD2 LEU 93 - H GLU 90 far 0 90 0 - 5.0-6.9 HG LEU 73 - H GLU 90 far 0 97 0 - 9.0-11.0 Violated in 20 structures by 0.72 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 93 - H GLU 90 far 0 89 0 - 5.0-6.8 HG LEU 65 - H GLU 90 far 0 68 0 - 5.3-8.4 QD1 LEU 118 - H GLU 90 far 0 83 0 - 7.2-8.4 Violated in 20 structures by 0.99 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 - H GLN 91 far 0 100 0 - 5.7-6.3 H PHE 50 - H GLN 91 far 0 81 0 - 7.4-8.1 HE22 GLN 59 - H GLN 391 far 0 100 0 - 8.0-8.9 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.9-10.4 H LEU 96 - H GLN 91 far 0 85 0 - 10.0-10.3 Violated in 20 structures by 0.90 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 47 + H GLN 91 OK 86 87 100 99 2.9-3.6 85=73, 87/3.0=46...(11) H LEU 86 - H GLN 91 far 0 99 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.7-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 4.9-5.3 HA PRO 112 - H GLN 91 far 0 100 0 - 6.7-7.4 HA GLN 105 - H GLN 91 far 0 98 0 - 9.1-10.8 HA GLN 59 - H GLN 91 far 0 65 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - H GLN 91 far 0 93 0 - 7.5-8.1 Violated in 20 structures by 3.60 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.01 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 65 + H GLN 91 OK 92 100 93 100 4.1-5.1 1171/413=67, 3217/3.4=63...(10) HG2 ARG 44 - H GLN 91 far 0 98 0 - 6.7-10.2 Violated in 1 structures by 0.01 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.31 A increased from 4.06 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H GLN 91 OK 98 99 100 99 3.1-4.2 2401/413=58, 2.1/1153=57...(10) QD1 LEU 87 + H GLN 91 OK 70 99 98 73 3.4-4.3 292/85=31, 3218/3.4=19...(6) QD2 LEU 89 - H GLN 91 far 7 98 8 - 4.2-4.9 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.74 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.90: HG3 GLN 91 + H GLN 91 OK 90 95 100 96 3.9-4.6 5.2=77, 8294/1153=51...(5) HB3 LEU 62 - H GLN 91 far 0 78 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 - H GLN 91 far 0 100 0 - 4.2-6.7 HG3 PRO 109 - H GLN 91 far 0 83 0 - 7.1-8.4 QB LEU 84 - H GLN 91 far 0 65 0 - 8.5-9.0 HB2 LEU 62 - H GLN 91 far 0 73 0 - 9.8-10.7 Violated in 20 structures by 2.00 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.85: QB GLU 90 + H GLN 91 OK 85 98 100 87 2.3-3.3 4.0=64, 1143/403=45...(4) HB3 CYS 69 - H GLN 91 far 0 63 0 - 7.0-8.0 HG2 GLN 59 - H GLN 391 far 0 78 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.72 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.78: HB2 PHE 92 + H GLN 91 OK 78 95 100 82 4.3-4.7 4.0/413=70, 8286/1154=32 HA CYS 69 - H GLN 91 far 0 100 0 - 8.4-9.4 HD3 ARG 108 - H GLN 91 far 0 57 0 - 9.7-13.2 Violated in 3 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 93 - H GLN 91 far 0 73 0 - 4.6-6.5 QG1 VAL 88 - H GLN 91 far 0 100 0 - 4.7-5.1 QD2 LEU 86 - H GLN 91 far 0 81 0 - 5.8-6.6 QD1 LEU 118 - H GLN 91 far 0 81 0 - 7.9-9.2 Violated in 20 structures by 0.52 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 91 far 0 97 0 - 5.1-5.4 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.3-8.8 Violated in 20 structures by 1.29 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.2-3.6 3.5=100 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.0-9.6 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 48 - HE22 GLN 91 far 5 100 5 - 2.4-5.9 QB ALA 95 - HE22 GLN 91 far 0 99 0 - 5.5-6.7 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 8.4-10.8 QB ALA 95 - HE22 GLN 391 far 0 99 0 - 8.7-11.7 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.0-10.1 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 9.2-10.7 Violated in 19 structures by 0.53 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-3.6 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 8.1-8.9 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 7 assignments used, quality = 0.94: QB GLU 90 + H PHE 92 OK 94 100 100 94 4.3-4.8 1157/413=81, 1143/406=60 HG2 GLN 59 - H PHE 392 far 11 60 18 - 5.0-5.9 HG3 GLN 59 - H PHE 392 far 0 73 0 - 6.1-7.4 HG3 GLN 59 - H PHE 92 far 0 73 0 - 8.2-11.6 HG2 GLU 113 - H PHE 392 far 0 99 0 - 9.4-10.7 HG3 GLN 64 - H PHE 92 far 0 98 0 - 9.4-10.7 HG2 GLN 59 - H PHE 92 far 0 60 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 88 - H PHE 92 far 18 100 18 - 4.8-6.0 HB2 LEU 87 - H PHE 92 far 0 100 0 - 7.5-8.0 QB GLN 107 - H PHE 92 far 0 73 0 - 9.7-11.3 Violated in 17 structures by 0.17 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.56 A increased from 4.29 A): 1 out of 5 assignments used, quality = 0.88: QB ALA 61 + H PHE 92 OK 88 99 98 91 3.8-4.6 1598/1170=65...(5) HB3 PRO 112 - H PHE 92 far 0 98 0 - 5.4-5.9 HB3 PRO 109 - H PHE 92 far 0 95 0 - 7.6-8.8 HG LEU 96 - H PHE 92 far 0 71 0 - 8.4-11.1 QB ALA 61 - H PHE 392 far 0 99 0 - 9.7-9.9 Violated in 1 structures by 0.01 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 89 - H PHE 92 far 0 89 0 - 5.2-7.1 HB3 LEU 87 - H PHE 92 far 0 71 0 - 6.0-6.6 Violated in 20 structures by 1.52 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 65 - H PHE 92 far 0 90 0 - 5.0-5.8 HB3 LEU 89 - H PHE 92 far 0 100 0 - 5.5-6.0 HB3 LEU 62 - H PHE 92 far 0 85 0 - 8.4-9.2 HB3 LEU 62 - H PHE 392 far 0 85 0 - 8.4-9.4 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.5-10.7 Violated in 20 structures by 0.30 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.96: QG1 VAL 88 + H PHE 92 OK 96 100 98 98 3.5-4.3 2769=72, 8282/1170=63...(6) QD1 LEU 93 - H PHE 92 far 0 73 0 - 4.6-6.3 QD1 LEU 118 - H PHE 92 far 0 81 0 - 7.2-8.5 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.4-8.2 QG1 VAL 88 - H PHE 392 far 0 100 0 - 9.3-10.3 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.4-10.3 Violated in 2 structures by 0.01 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 2.5-3.0 2401=71, 2394/2.9=62...(13) QD2 LEU 89 - H PHE 92 far 0 76 0 - 4.4-5.0 QD1 LEU 87 - H PHE 92 far 0 81 0 - 4.7-5.5 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 65 + H PHE 92 OK 95 100 95 100 3.6-4.4 2.1/1170=90, 3229/2.9=66...(11) HG2 ARG 44 - H PHE 92 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 5.50 A increased from 4.88 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 - H PHE 92 far 2 100 3 - 5.6-6.0 QD2 LEU 62 - H PHE 392 far 0 100 0 - 7.1-7.6 QD1 LEU 73 - H PHE 92 far 0 99 0 - 8.5-9.3 Violated in 18 structures by 0.09 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - H LEU 93 far 0 100 0 - 7.1-7.8 QD2 LEU 62 - H LEU 393 far 0 100 0 - 7.8-8.7 Violated in 20 structures by 2.18 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.66: HG2 GLN 101 + H GLY 94 OK 66 73 100 90 4.6-5.2 3324/1181=49...(4) HB VAL 88 - H GLY 94 far 0 65 0 - 7.9-10.1 HG3 GLU 60 - H GLY 94 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 89 - H LEU 93 far 0 100 0 - 7.2-8.0 HB VAL 119 - H LEU 93 far 0 100 0 - 7.5-8.5 HB2 GLN 64 - H LEU 93 far 0 92 0 - 9.2-10.3 HG3 GLU 114 - H LEU 93 far 0 100 0 - 9.4-10.2 HG2 PRO 58 - H LEU 93 far 0 99 0 - 9.7-11.4 Violated in 20 structures by 1.80 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.85: HB2 LEU 93 + H GLY 94 OK 85 89 100 96 3.0-3.7 1.8/1178=57, 4.5=53...(8) HB3 GLN 101 - H GLY 94 far 0 100 0 - 6.7-7.1 HB VAL 104 - H GLY 94 far 0 87 0 - 7.4-9.4 HB2 LEU 65 - H GLY 94 far 0 100 0 - 7.4-9.1 HG LEU 118 - H GLY 94 far 0 95 0 - 9.5-10.8 Violated in 1 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 4.2-4.4 3.0/431=82, 1725=77...(9) QG ARG 48 - H GLY 94 far 2 96 3 - 4.4-5.8 QB ALA 95 - H GLY 394 far 0 99 0 - 7.7-10.3 Violated in 2 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 4.20 A increased from 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 3.1-4.2 3283=91, 1.8/1176=90...(7) HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.0-8.8 HB3 LEU 89 - H GLY 94 far 0 65 0 - 9.0-9.8 Violated in 2 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 5.22 A increased from 4.17 A): 1 out of 6 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.5-5.1 3.2/1176=90, 3298=88...(9) QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.3-7.6 QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.5-8.5 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.6-9.0 HB3 LEU 96 - H GLY 94 far 0 100 0 - 7.7-8.5 QD2 LEU 118 - H GLY 94 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 5.03 A increased from 4.24 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.2-5.0 3292=99, 3.2/1176=87...(11) QD1 LEU 89 - H GLY 94 far 0 81 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.48 A increased from 4.87 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + H GLY 94 OK 97 99 98 100 4.2-5.5 3332/3.6=92...(11) Violated in 2 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 64 - H LEU 96 far 0 99 0 - 8.5-12.1 Violated in 20 structures by 5.90 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 5.06 A increased from 4.76 A): 2 out of 6 assignments used, quality = 0.89: HB2 PRO 58 + H LEU 96 OK 76 78 100 98 4.5-4.9 1.8/8254=88, ~3345=55...(5) HG2 GLN 101 + H LEU 96 OK 52 100 53 100 4.6-5.5 1.8/1184=93...(6) HB2 PRO 58 - H LEU 396 far 0 78 0 - 6.7-9.8 HG3 GLU 60 - H LEU 96 far 0 89 0 - 9.1-11.1 QG GLN 105 - H LEU 96 far 0 60 0 - 9.3-10.4 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.74: HG3 GLN 101 + H LEU 96 OK 74 76 100 97 3.2-4.1 4101=44, 4090/1186=42...(9) HB2 GLN 101 - H LEU 96 far 0 65 0 - 5.0-5.3 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.5-6.8 QB GLU 99 - H LEU 96 far 0 90 0 - 8.3-9.3 QB GLU 54 - H LEU 396 far 0 96 0 - 8.4-10.2 HB3 GLU 60 - H LEU 396 far 0 71 0 - 8.4-9.9 HB3 GLU 60 - H LEU 96 far 0 71 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 4.02 A increased from 3.38 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 96 + H LEU 96 OK 100 100 100 100 2.4-3.9 3360=92, 2.1/1188=76...(12) QB ALA 61 - H LEU 96 far 0 81 0 - 4.7-6.6 QB ALA 61 - H LEU 396 far 0 81 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.62: HB2 LEU 96 + H LEU 96 OK 62 63 100 99 3.1-3.4 4.1=61, 1.8/1187=57...(14) HG12 ILE 100 - H LEU 96 far 0 100 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 4.01 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.7-4.0 4.1=94, 1.8/1186=88...(12) QG2 ILE 100 - H LEU 96 far 0 100 0 - 4.8-5.6 QD1 ILE 100 - H LEU 96 far 0 73 0 - 5.0-5.4 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.6-10.2 QG1 VAL 88 - H LEU 96 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 1.8-3.8 3353=85, 2.1/1189=69...(17) Violated in 3 structures by 0.00 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 2.3-3.8 3347=87, 2.1/1188=70...(17) QD2 LEU 96 - H LEU 396 far 0 99 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.64: HA PRO 97 + H GLU 99 OK 64 87 100 74 4.1-4.2 3.8/465=42, 3.8/3444=35 HA HIS 51 - H GLU 99 far 0 76 0 - 8.1-9.2 Violated in 5 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 5 assignments used, quality = 0.95: QB GLU 99 + H GLU 99 OK 95 98 100 97 2.2-2.8 3.4=85, 2.1/1192=49...(5) HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.0 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.6-5.0 HG3 GLN 101 - H GLU 99 far 0 90 0 - 6.2-6.9 QB GLU 54 - H GLU 399 far 0 85 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.68: QG GLU 99 + H GLU 99 OK 68 68 100 99 1.8-3.8 2.1/1191=85, 4.3=76...(4) HG2 GLN 101 - H GLU 99 far 0 97 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.50 A increased from 5.19 A): 1 out of 6 assignments used, quality = 0.95: QD1 ILE 100 + H GLU 99 OK 95 97 100 99 5.1-5.4 3488/224=82, ~3476=59...(4) QG2 ILE 100 - H GLU 99 far 0 98 0 - 5.7-5.8 HB3 LEU 96 - H GLU 99 far 0 60 0 - 6.1-6.5 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.6-7.5 QD2 LEU 122 - H GLU 99 far 0 76 0 - 6.8-7.7 QD1 LEU 122 - H GLU 99 far 0 78 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.66 A increased from 3.26 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.5-3.6 3.5=100 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 6.2-7.1 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 7.2-8.1 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 7.7-8.2 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 9.6-13.4 Violated in 0 structures by 0.00 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: HG2 GLN 59 - HE21 GLN 401 far 0 100 0 - 7.6-9.5 QB GLU 90 - HE21 GLN 101 far 0 60 0 - 9.5-10.4 Violated in 20 structures by 3.49 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 99 2.3-2.6 3.5=88, 3.0/1197=46...(12) HB2 GLN 101 + HE21 GLN 101 OK 96 99 100 96 2.1-2.7 1.8/1197=61, 4.4=46...(8) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.7-6.2 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 6.9-7.9 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 7.2-7.6 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 5 assignments used, quality = 0.86: HB3 GLN 101 + HE21 GLN 101 OK 86 87 100 99 3.3-3.8 4.4=63, 3511/3.5=54...(10) HG LEU 93 - HE21 GLN 101 far 0 63 0 - 5.0-7.7 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 5.3-6.1 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 6.1-8.5 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 3.1-3.9 3364=57, 4090/3.5=54...(14) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.34: HB3 LEU 93 + HE21 GLN 101 OK 34 71 85 57 4.0-5.7 3320/1201=56 QB ALA 115 - HE21 GLN 101 far 0 97 0 - 8.5-9.4 Violated in 4 structures by 0.09 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 5.14 A increased from 4.33 A): 2 out of 5 assignments used, quality = 0.88: QQG VAL 104 + HE21 GLN 101 OK 68 68 100 100 4.5-5.1 3504/3.5=84, 3512/4.4=73...(7) HB3 LEU 96 + HE21 GLN 101 OK 63 78 80 100 4.7-5.4 1.8/1198=95, 3.2/1201=70...(8) QG2 ILE 100 - HE21 GLN 101 far 7 100 8 - 5.1-5.9 QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 5.8-6.1 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 3.0-4.2 3.2/1198=73, 3324/3.5=70...(17) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.83: QD2 LEU 96 + HE21 GLN 101 OK 83 92 90 100 5.1-5.7 2.1/1201=90, 3.2/1198=86...(11) Violated in 4 structures by 0.02 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 4.19 A increased from 3.53 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 4.1-4.1 3.5=100 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 6.9-7.6 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 7.2-8.2 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.5-3.6 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 93 95 100 98 3.5-3.8 4.4=60, 1.8/1205=57...(9) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.7-7.2 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 4.1-4.3 4.4=95, 3511/3.5=69...(9) HB2 LEU 93 - HE22 GLN 101 far 7 100 8 - 4.4-6.9 QB ARG 46 - HE22 GLN 101 far 0 97 0 - 9.4-10.4 Violated in 1 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 5.50 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 4.7-5.5 1198/1.7=97, 4090/3.5=80...(12) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 115 - HE22 GLN 101 far 0 100 0 - 8.5-9.7 Violated in 20 structures by 3.69 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 96 - HE22 GLN 101 far 0 90 0 - 6.2-6.8 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 6.5-7.2 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 7.1-7.5 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 9.2-10.6 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 9.9-11.5 Violated in 20 structures by 0.76 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HE22 GLN 101 OK 97 99 98 100 4.0-5.4 1201/1.7=89, 3503/3.5=81...(14) Violated in 1 structures by 0.01 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.94: QB ALA 102 + H ALA 102 OK 94 97 100 97 2.1-2.2 1795=91, 1794/230=36...(5) QB ALA 55 - H ALA 402 far 0 76 0 - 7.2-11.9 HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.78 A increased from 4.03 A): 3 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H ALA 102 OK 95 96 100 100 3.9-4.7 3512/1214=70...(7) QG2 ILE 100 + H ALA 102 OK 59 90 70 94 4.7-5.2 4.3/467=65, 3.2/3497=47...(6) QD1 LEU 122 + H ALA 102 OK 21 92 30 76 4.7-5.7 3994/230=60...(3) QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.0-6.2 QD1 ILE 100 - H ALA 102 far 0 100 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.86: QD1 LEU 96 + H ALA 102 OK 86 93 93 100 4.9-5.6 3331/3.6=83...(7) Violated in 7 structures by 0.03 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.43 A increased from 3.23 A): 1 out of 4 assignments used, quality = 0.96: HB2 GLN 101 + H ALA 102 OK 96 100 100 96 2.8-3.3 1.8/1214=65, 3533=58...(6) HG3 GLN 101 - H ALA 102 far 0 100 0 - 4.8-5.0 QB GLU 99 - H ALA 102 far 0 97 0 - 5.1-5.3 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.7-8.0 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.65 A increased from 3.43 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLN 101 + H ALA 102 OK 96 97 100 99 2.8-3.5 1.8/1213=79, 3530=63...(7) HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.7-6.6 HB VAL 104 - H ALA 102 far 0 71 0 - 4.8-7.3 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.4-10.0 HG LEU 122 - H ALA 102 far 0 99 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.97 A increased from 3.35 A): 1 out of 3 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 3.8-3.9 2.1/1216=93, 3605=87...(7) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.2-5.0 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 4 assignments used, quality = 0.94: QB GLN 105 + H GLN 105 OK 94 100 100 94 2.0-2.1 3603=66, 2.1/1215=35...(8) HB2 LEU 118 - H GLN 105 far 0 76 0 - 6.3-7.3 HG2 PRO 109 - H GLN 105 far 0 99 0 - 8.2-9.3 QB GLN 59 - H GLN 405 far 0 96 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 93 - H GLN 105 far 0 99 0 - 4.5-7.6 HB2 ARG 103 - H GLN 105 far 0 99 0 - 4.5-5.6 HB2 PRO 109 - H GLN 105 far 0 96 0 - 8.3-9.6 HB3 PRO 98 - H GLN 105 far 0 93 0 - 9.1-9.7 Violated in 20 structures by 1.27 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.7-5.0 2.1/513=93, 1794/495=76...(5) QB ALA 55 - H GLN 405 far 0 100 0 - 8.9-13.2 Violated in 3 structures by 0.00 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 99 1.9-2.4 3.7=69, 3582/637=49...(11) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.0-4.7 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.7-6.7 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.9-6.6 QD1 ILE 100 - H GLN 105 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - H GLN 105 far 0 99 0 - 5.6-6.2 Violated in 20 structures by 1.20 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.94: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.6-2.7 2.9=100 HG2 GLN 101 + HE21 GLN 105 OK 36 97 53 70 3.0-3.8 4106/1.7=33...(5) HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.0-2.5 3.9=100 HB2 GLN 101 - HE21 GLN 105 far 2 63 3 - 4.1-5.0 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 7.6-9.0 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 9.3-10.5 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.63: QB ALA 102 + HE21 GLN 105 OK 63 87 73 100 4.8-5.7 2.1/496=91, ~497=64...(5) QB ALA 115 - HE21 GLN 105 far 0 76 0 - 7.1-7.8 QB ALA 55 - HE21 GLN 405 far 0 100 0 - 10.0-14.3 Violated in 16 structures by 0.07 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 99 2.2-3.5 1230/1.7=70, 2.1/1342=58...(8) QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 5.6-6.7 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 6.2-7.3 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 7.8-9.0 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.4-2.9 4.0=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.9-8.6 QG PRO 126 - H GLY 106 far 0 73 0 - 8.6-14.0 HG2 PRO 109 - H GLY 106 far 0 93 0 - 9.0-10.0 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 2 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 4.1-4.4 4.6=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 3 assignments used, quality = 0.99: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 3.4-3.5 2.9=100 HG2 GLN 101 + HE22 GLN 105 OK 88 97 100 90 2.2-3.3 4106=53, 3599/1230=33...(6) HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.75: HB2 GLN 101 + HE22 GLN 105 OK 58 99 100 59 3.5-4.2 3.0/4106=39, 3.0/4100=20 HG3 GLN 101 + HE22 GLN 105 OK 40 97 58 72 3.7-4.6 1.8/4106=49, 4100=31...(4) QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.9-9.6 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 93 + HE22 GLN 105 OK 88 89 100 99 1.9-4.0 1224/1.7=86, 2.1/1231=58...(7) QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 6.4-7.3 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 6.6-7.9 HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 8.3-9.2 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 4.4-5.6 2.1/1230=92, 1342/1.7=82...(7) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 9.0-11.9 Violated in 13 structures by 0.02 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 4.22 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 3.6-4.0 2.1/1233=93, 4.5=82...(10) Violated in 0 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.71: QB GLN 107 + H GLN 107 OK 71 73 100 97 2.1-2.3 3.4=86, 2.1/1232=41...(6) QG GLU 125 - H GLN 107 far 0 85 0 - 7.0-12.8 HB2 PRO 126 - H GLN 107 far 0 97 0 - 9.6-18.0 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 104 - H GLN 107 far 0 97 0 - 4.5-5.7 HB2 ARG 103 - H GLN 107 far 0 83 0 - 6.0-7.3 HG LEU 93 - H GLN 107 far 0 81 0 - 6.5-8.3 HB2 PRO 109 - H GLN 107 far 0 92 0 - 6.9-7.6 HB3 GLN 101 - H GLN 107 far 0 71 0 - 7.7-8.6 Violated in 20 structures by 1.52 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.45 A increased from 3.96 A): 1 out of 4 assignments used, quality = 0.64: QQG VAL 104 + H GLN 107 OK 64 68 100 94 3.4-4.3 2.6/528=74, 3.7/509=47...(7) QD1 LEU 122 - H GLN 107 far 0 60 0 - 5.3-6.0 QD2 LEU 118 - H GLN 107 far 0 89 0 - 5.4-6.3 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 3.3-3.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 125 - HE21 GLN 107 far 0 68 0 - 3.8-9.2 HB2 PRO 126 - HE21 GLN 107 far 0 87 0 - 6.5-14.1 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 9.0-11.9 Violated in 20 structures by 2.73 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.48 A increased from 4.21 A): 1 out of 7 assignments used, quality = 0.60: HB2 ARG 103 + HE21 GLN 107 OK 60 83 100 72 3.5-4.5 3.0/507=57, 1243/1.7=27...(4) HB VAL 104 - HE21 GLN 107 far 12 97 13 - 4.3-6.2 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.4-10.6 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 7.5-14.1 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.1-9.0 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 8.3-9.2 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.0-9.9 Violated in 1 structures by 0.00 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 5.50 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 4.0-5.5 3586/489=64, ~3936=58...(8) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.8-7.6 QB ALA 55 - HE21 GLN 407 far 0 76 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 4.48 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.64: QQG VAL 104 + HE21 GLN 107 OK 64 68 95 99 3.5-4.5 2.6/489=71, ~488=50...(12) QD1 LEU 122 - HE21 GLN 107 poor 16 60 88 30 3.1-4.6 3543/1238=21, 452/489=7 QD2 LEU 118 - HE21 GLN 107 far 0 89 0 - 4.7-6.0 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.3-7.5 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 9.0-10.3 Violated in 3 structures by 0.00 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 125 - HE22 GLN 107 far 0 68 0 - 4.7-10.4 HB2 PRO 126 - HE22 GLN 107 far 0 87 0 - 7.3-15.2 Violated in 20 structures by 3.43 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.1-2.7 2.7=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 5.41 A increased from 4.55 A): 2 out of 7 assignments used, quality = 0.96: HB VAL 104 + HE22 GLN 107 OK 83 97 85 100 3.7-5.6 3.0/488=85, ~489=64...(8) HB2 ARG 103 + HE22 GLN 107 OK 78 83 95 99 3.5-5.5 1238/1.7=97, ~507=59 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 6.4-9.6 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 6.9-8.0 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.2-10.4 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.3-9.4 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 8.6-15.2 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 4.33 A increased from 3.85 A): 2 out of 4 assignments used, quality = 0.76: QD1 LEU 118 + HE22 GLN 107 OK 62 63 100 99 3.3-4.4 2.1/3914=54, 3936/2.7=49...(9) QD2 LEU 118 + HE22 GLN 107 OK 36 97 38 99 4.0-5.2 3934/2.7=74, 3933/4.0=59...(7) QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.9-8.1 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.94: QG GLN 107 + H ARG 108 OK 94 95 100 100 2.6-4.4 4.9=97, 1424/3.6=76...(5) QG GLN 105 - H ARG 108 far 0 71 0 - 5.2-8.3 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 1 assignment used, quality = 0.00: QG GLU 125 - H ARG 108 far 0 68 0 - 9.1-14.6 Violated in 20 structures by 7.16 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.50 A increased from 4.89 A): 1 out of 4 assignments used, quality = 0.83: HG2 PRO 109 + H ARG 108 OK 83 83 100 100 4.9-5.4 2.3/501=98, 2.3/3709=88 HB2 LEU 118 - H ARG 108 far 10 100 10 - 5.3-6.6 QG GLU 90 - H ARG 108 far 7 93 8 - 5.2-8.9 QB GLU 114 - H ARG 108 far 0 96 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 118 - H ARG 108 far 0 93 0 - 5.0-6.2 HB2 LEU 93 - H ARG 108 far 0 97 0 - 7.0-10.0 HB3 ARG 103 - H ARG 108 far 0 100 0 - 7.8-9.8 HG LEU 122 - H ARG 108 far 0 93 0 - 9.2-10.3 Violated in 20 structures by 1.65 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.9-3.8 3.9=100 HG3 PRO 109 - H ARG 108 far 0 63 0 - 4.5-5.0 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 - H ARG 108 far 0 90 0 - 8.4-9.6 Violated in 20 structures by 5.36 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 3 out of 4 assignments used, quality = 0.92: QD1 LEU 118 + H ARG 108 OK 78 81 100 97 2.2-3.2 3935/4.0=60, 3940/501=58...(6) QD1 LEU 93 + H ARG 108 OK 45 73 85 72 3.6-6.2 3275/4.8=40, 3279/500=40 QD2 LEU 118 + H ARG 108 OK 36 100 40 89 3.6-5.3 3933/4.0=72, 3934/4.9=57 QG2 ILE 100 - H ARG 108 far 0 97 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 100 4.5-4.8 3871=72, 1.8/1253=71...(7) QG GLN 105 - H GLY 110 far 0 76 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 5.44 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.60: HG3 GLU 114 + H GLY 110 OK 60 60 100 100 5.1-5.2 1.8/1252=90, 3866=72...(7) HB2 LEU 89 - H GLY 110 far 4 71 5 - 5.5-6.4 HG3 GLU 113 - H GLY 110 far 0 89 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 8 assignments used, quality = 0.95: HG2 PRO 109 + H GLY 110 OK 95 99 100 96 1.7-1.8 1260/537=63, 2.3/1255=59...(7) QG GLU 90 - H GLY 110 far 6 63 10 - 3.1-6.5 QB GLU 114 - H GLY 110 far 0 100 0 - 4.5-4.9 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.0-8.0 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.8-9.0 QB GLN 105 - H GLY 110 far 0 89 0 - 9.3-10.5 QB GLU 85 - H GLY 110 far 0 97 0 - 9.8-10.8 QB GLN 59 - H GLY 410 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 2.0-2.8 4.3=82, 2.3/1254=75...(11) HG LEU 118 - H GLY 110 far 0 81 0 - 5.5-6.4 HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.3-9.0 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.0-8.2 HB3 GLU 113 - H GLY 110 far 0 100 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 3.3-3.5 1.8/1254=97, 2.3/1255=87...(9) HB2 ARG 108 - H GLY 110 far 0 99 0 - 5.6-7.1 HB2 LEU 86 - H GLY 110 far 0 100 0 - 9.6-10.7 HB2 LEU 62 - H GLY 410 far 0 89 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 1 out of 5 assignments used, quality = 0.80: QD1 LEU 118 + H GLY 110 OK 80 81 100 100 4.1-4.4 3685/4.3=76, 1265/537=67...(9) QD1 LEU 93 - H GLY 110 poor 10 73 33 43 4.3-6.2 3270/1256=43 QD2 LEU 118 - H GLY 110 far 0 100 0 - 5.6-6.1 QD2 LEU 86 - H GLY 110 far 0 81 0 - 6.9-8.1 QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 89 + H GLY 110 OK 97 99 100 98 3.5-4.4 3715/2.9=68, 3194/537=67...(4) QD2 LEU 93 - H GLY 110 far 10 97 10 - 4.7-6.1 Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.45 A increased from 4.18 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 4.1-4.4 3868=91, 2.5/3857=85...(8) QG GLN 105 - H SER 111 far 0 98 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.85: HG2 PRO 109 + H SER 111 OK 85 99 93 92 2.7-3.7 2.3/1261=43, 1254/537=36...(10) QB GLU 114 - H SER 111 far 15 100 15 - 3.1-3.6 QG GLU 90 - H SER 111 far 0 63 0 - 4.5-7.2 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.0 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.6-8.8 QB GLU 85 - H SER 111 far 0 97 0 - 8.4-9.4 QB GLN 59 - H SER 411 far 0 100 0 - 9.2-10.3 Violated in 3 structures by 0.04 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.4 2.3/1260=83, 2.3/1262=53...(14) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.3-6.5 QB ALA 61 - H SER 111 far 0 99 0 - 9.9-10.5 QB ARG 66 - H SER 411 far 0 71 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.77: HG3 PRO 109 + H SER 111 OK 77 81 95 100 4.0-4.6 1.8/1260=99, 2.3/1261=84...(10) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.6-9.0 HB2 LEU 62 - H SER 411 far 0 89 0 - 8.4-8.8 HB2 LEU 86 - H SER 111 far 0 100 0 - 9.2-10.1 Violated in 1 structures by 0.01 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 2.6-3.2 1284/566=74...(11) HG LEU 62 - H SER 411 far 0 63 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 89 + H SER 111 OK 81 81 100 100 3.0-4.3 3194=74, 2.1/3199=70...(8) QD2 LEU 93 - H SER 111 far 0 100 0 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.19 A increased from 4.62 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 118 + H SER 111 OK 93 93 100 100 4.9-5.3 3685/1261=76...(11) QD1 LEU 93 - H SER 111 far 0 89 0 - 5.5-7.2 QD2 LEU 118 - H SER 111 far 0 100 0 - 5.9-6.3 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.9-7.5 QD2 LEU 86 - H SER 111 far 0 63 0 - 6.9-8.0 Violated in 3 structures by 0.01 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.85: HG2 GLU 113 + H GLU 113 OK 85 92 93 100 3.0-4.3 3.0/1268=69, 3818=68...(11) HG2 GLN 59 - H GLU 413 far 0 78 0 - 8.4-10.7 QB GLU 90 - H GLU 113 far 0 98 0 - 8.9-9.9 Violated in 1 structures by 0.02 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.31 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.92: HG3 GLU 113 + H GLU 113 OK 92 100 93 100 2.5-4.4 3820=93, 1.8/1266=88...(9) HG3 GLU 81 - H GLU 413 far 0 99 0 - 9.4-11.6 Violated in 1 structures by 0.01 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 97 2.1-2.4 1.8/1269=55, 4.1=47...(10) Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A): 1 out of 7 assignments used, quality = 0.96: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 2.8-3.6 3827=91, 1.8/1268=87...(9) HB3 PRO 112 - H GLU 113 far 0 100 0 - 4.1-4.2 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.8-6.3 HG LEU 118 - H GLU 113 far 0 63 0 - 7.9-8.2 QB ALA 61 - H GLU 413 far 0 95 0 - 8.2-8.7 QB ALA 61 - H GLU 113 far 0 95 0 - 9.4-9.9 HB3 PRO 112 - H GLU 413 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 96 97 100 100 4.5-4.8 3.1/564=75, 1689/535=65...(9) HG LEU 62 + H GLU 413 OK 40 100 40 100 4.5-6.5 2.1/1274=77, 2.1/1275=73...(14) HG LEU 62 - H GLU 113 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.02 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.6-5.0 1663=96, 3842/3.0=92...(10) Violated in 1 structures by 0.00 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 - H GLU 113 far 0 100 0 - 8.5-9.5 QD2 LEU 86 - H GLU 113 far 0 95 0 - 9.3-10.4 Violated in 20 structures by 3.36 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 413 far 0 93 0 - 7.0-8.0 QD1 LEU 65 - H GLU 113 far 0 93 0 - 8.2-8.7 QD1 LEU 87 - H GLU 413 far 0 63 0 - 8.7-10.0 QD1 LEU 84 - H GLU 413 far 0 63 0 - 8.9-10.0 QD1 LEU 87 - H GLU 113 far 0 63 0 - 9.8-10.6 Violated in 20 structures by 1.54 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.40: QD1 LEU 62 + H GLU 413 OK 40 100 40 100 4.3-6.0 2.1/1275=71, 3837/2.9=61...(18) QD1 LEU 62 - H GLU 113 far 0 100 0 - 7.3-8.2 Violated in 15 structures by 0.96 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + H GLU 413 OK 98 98 100 100 4.0-4.6 2316=94, 2.1/1274=80...(17) QD2 LEU 62 - H GLU 113 far 0 98 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 114 - H GLU 114 far 0 78 0 - 4.4-4.5 HG2 GLU 60 - H GLU 414 far 0 99 0 - 8.4-10.1 QG GLN 107 - H GLU 114 far 0 68 0 - 8.5-10.2 HG2 GLU 85 - H GLU 414 far 0 78 0 - 8.9-10.6 HG2 GLU 81 - H GLU 414 far 0 100 0 - 9.0-14.0 Violated in 20 structures by 1.02 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 8 assignments used, quality = 0.86: QB GLU 114 + H GLU 114 OK 86 90 100 96 2.2-2.2 3.5=59, 1282/534=42...(11) HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.3-5.5 HG2 PRO 109 - H GLU 114 far 0 99 0 - 6.0-7.2 HB2 LEU 118 - H GLU 114 far 0 76 0 - 7.8-9.2 QB GLU 67 - H GLU 414 far 0 73 0 - 8.0-8.8 QB GLN 59 - H GLU 414 far 0 96 0 - 8.6-9.4 QB GLU 85 - H GLU 114 far 0 71 0 - 9.1-9.8 QB GLU 85 - H GLU 414 far 0 71 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 118 - H GLU 114 far 0 89 0 - 5.7-6.1 QG1 VAL 88 - H GLU 114 far 0 98 0 - 7.4-7.8 QQG VAL 104 - H GLU 114 far 0 68 0 - 7.4-8.5 QG1 VAL 88 - H GLU 414 far 0 98 0 - 7.9-8.8 QD2 LEU 86 - H GLU 114 far 0 99 0 - 9.9-11.1 Violated in 20 structures by 0.92 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.50 A increased from 4.61 A): 1 out of 5 assignments used, quality = 0.76: QD2 LEU 89 + H GLU 114 OK 76 76 100 100 4.9-5.5 1287/534=88...(4) QD1 LEU 65 - H GLU 414 far 0 99 0 - 8.2-9.2 QD1 LEU 65 - H GLU 114 far 0 99 0 - 9.4-9.8 QD1 LEU 84 - H GLU 414 far 0 81 0 - 9.7-10.8 QD1 LEU 87 - H GLU 414 far 0 81 0 - 9.9-11.0 Violated in 7 structures by 0.01 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.80 A increased from 3.38 A): 1 out of 7 assignments used, quality = 0.98: HB3 GLU 113 + H GLU 114 OK 98 100 100 99 2.5-3.6 3826=76, 1.8/3828=72...(5) HB3 PRO 109 - H GLU 114 far 0 65 0 - 4.2-5.0 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.9-6.1 HG LEU 118 - H GLU 114 far 0 81 0 - 6.0-6.4 QB ALA 61 - H GLU 414 far 0 83 0 - 9.1-9.5 HB3 GLU 81 - H GLU 414 far 0 68 0 - 9.3-12.0 HB2 LEU 93 - H GLU 114 far 0 89 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.35 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 3.8-4.2 3870=92, 2.5/1282=90...(11) HG2 GLU 60 - H ALA 415 far 0 100 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.97: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.4-2.7 3859=65, 1277/534=53...(12) HG2 PRO 109 - H ALA 115 far 0 100 0 - 4.0-5.2 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.6-6.0 HB2 LEU 118 - H ALA 115 far 0 90 0 - 5.7-7.2 QB GLN 59 - H ALA 415 far 0 100 0 - 7.3-8.2 QB GLU 67 - H ALA 415 far 0 89 0 - 9.3-9.9 QB GLU 85 - H ALA 115 far 0 87 0 - 9.5-10.2 HB2 GLU 60 - H ALA 415 far 0 81 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.5-3.0 1.8/3704=63, 3701=43...(16) HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.9-5.9 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.8-6.1 QB ALA 61 - H ALA 415 far 0 99 0 - 9.0-9.4 QB ALA 61 - H ALA 115 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 115 + H ALA 115 OK 88 90 100 98 2.2-2.2 3.1=78, 1691/565=31...(14) HG LEU 62 - H ALA 415 far 0 63 0 - 6.2-8.5 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.48 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 100 4.3-4.3 3.0/565=85, 4.7/1284=62...(8) Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.85 A increased from 4.08 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + H ALA 115 OK 92 100 93 100 4.6-5.0 3937/3.0=83, 2.1/3913=82...(14) QD1 LEU 118 + H ALA 115 OK 81 81 100 100 4.2-4.8 2.1/3913=82...(17) QD1 LEU 93 - H ALA 115 far 0 73 0 - 5.9-7.1 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.9-7.5 QG1 VAL 88 - H ALA 415 far 0 100 0 - 8.6-9.7 QD2 LEU 86 - H ALA 115 far 0 81 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 4.39 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.74: QD2 LEU 89 + H ALA 115 OK 74 76 100 98 3.6-4.4 1680/3.1=87...(4) QD1 LEU 65 - H ALA 115 far 0 99 0 - 8.4-9.0 QD1 LEU 65 - H ALA 415 far 0 99 0 - 8.7-9.9 Violated in 1 structures by 0.00 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - H ALA 415 far 0 100 0 - 5.4-7.1 QD1 LEU 62 - H ALA 115 far 0 100 0 - 8.2-9.7 Violated in 20 structures by 1.55 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 - H ALA 117 far 0 73 0 - 6.1-6.9 QB TYR 52 - H ALA 417 far 0 100 0 - 10.0-11.6 Violated in 20 structures by 1.83 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 60 - H ALA 417 far 10 99 10 - 3.8-6.3 HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.0-6.4 HG2 GLU 67 - H ALA 417 far 0 73 0 - 9.1-10.1 Violated in 18 structures by 0.45 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.68 A increased from 4.41 A): 1 out of 5 assignments used, quality = 0.44: HG3 GLU 114 + H ALA 117 OK 44 60 90 82 4.3-4.8 4.1/577=65, 2.5/1292=34 HB VAL 119 - H ALA 117 far 0 60 0 - 5.2-7.8 HG3 GLU 113 - H ALA 117 far 0 89 0 - 7.2-8.3 HB2 LEU 89 - H ALA 117 far 0 71 0 - 9.5-10.9 HG3 GLU 67 - H ALA 417 far 0 95 0 - 9.7-10.7 Violated in 3 structures by 0.01 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 5.08 A increased from 4.06 A): 2 out of 9 assignments used, quality = 0.99: QB GLU 114 + H ALA 117 OK 96 96 100 100 4.8-5.1 2.5/577=94, 2.5/1291=80...(5) HB2 LEU 118 + H ALA 117 OK 79 100 80 100 4.8-6.0 1303/574=93, 3.0/1293=80 HB2 GLU 60 - H ALA 417 far 0 100 0 - 6.3-7.0 QB GLN 59 - H ALA 417 far 0 90 0 - 6.5-7.3 QB GLU 67 - H ALA 417 far 0 100 0 - 6.5-7.5 HG2 PRO 109 - H ALA 117 far 0 83 0 - 7.3-8.3 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.8-8.2 HB3 GLN 64 - H ALA 417 far 0 92 0 - 8.4-9.3 QG GLU 90 - H ALA 117 far 0 93 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 7 assignments used, quality = 0.96: HG LEU 118 + H ALA 117 OK 96 99 100 97 3.5-4.1 3912/574=77, 2.1/1297=70...(4) HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.9-6.3 HB2 LEU 65 - H ALA 417 far 0 85 0 - 8.5-9.7 HG LEU 122 - H ALA 117 far 0 99 0 - 8.5-8.9 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.6-9.0 HB3 GLU 125 - H ALA 117 far 0 99 0 - 8.9-15.7 HB2 LEU 93 - H ALA 117 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 116 + H ALA 117 OK 98 100 100 98 2.5-2.9 1659=90, 1662/533=50...(5) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 - H ALA 117 far 0 100 0 - 4.4-4.9 HG LEU 62 - H ALA 417 far 0 99 0 - 7.3-8.4 Violated in 20 structures by 0.84 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 2 out of 2 assignments used, quality = 0.94: QB ALA 117 + H ALA 117 OK 93 100 100 93 2.1-2.3 1695=79, 1304/574=37...(6) QB ALA 63 + H ALA 417 OK 26 71 90 41 1.9-2.9 1693/631=24, 1695=21, 522/2.9=2 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 118 + H ALA 117 OK 95 97 100 99 3.3-4.1 1305/574=83, 2.1/1293=76...(6) QD1 LEU 118 - H ALA 117 far 0 63 0 - 4.9-5.5 QG2 ILE 100 - H ALA 117 far 0 100 0 - 8.7-9.6 QG1 VAL 88 - H ALA 417 far 0 100 0 - 9.0-9.9 QG1 VAL 88 - H ALA 117 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 5.40 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.59: QG1 VAL 119 + H ALA 117 OK 59 65 100 90 4.8-5.3 3883/3.6=76, 8239/574=59 QG2 VAL 88 - H ALA 417 far 0 98 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - H ALA 417 far 0 100 0 - 6.0-6.9 QD1 LEU 62 - H ALA 117 far 0 100 0 - 9.1-10.3 Violated in 20 structures by 1.45 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 3 out of 13 assignments used, quality = 0.97: QB ARG 123 + H ARG 123 OK 91 96 98 98 2.5-2.8 3.5=60, 2.5/1301=44...(13) HG LEU 122 + H ARG 123 OK 56 65 95 90 2.4-3.1 2.1/1302=43, 3.0/1884=24...(9) HG LEU 118 + H LEU 118 OK 20 24 100 84 1.9-2.6 4.8=23, 528/3.0=23...(10) HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.4-4.9 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.7-7.5 HB VAL 104 - H LEU 118 far 0 46 0 - 5.2-7.2 HG LEU 122 - H LEU 118 far 0 24 0 - 6.3-6.6 HB VAL 104 - H ARG 123 far 0 100 0 - 6.3-9.4 HB3 PRO 126 - H ARG 123 far 0 83 0 - 7.3-11.9 HB3 GLU 125 - H LEU 118 far 0 26 0 - 7.7-13.5 HB2 GLU 53 - H ARG 423 far 0 96 0 - 8.4-11.7 QB ARG 123 - H LEU 118 far 0 41 0 - 8.7-9.3 HG LEU 118 - H ARG 123 far 0 65 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.39 A increased from 3.19 A): 1 out of 9 assignments used, quality = 0.92: HG2 ARG 123 + H ARG 123 OK 92 100 93 99 2.1-3.6 3565=60, 2.5/4048=58...(9) HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.0-5.6 HB2 LEU 122 - H ARG 123 far 0 73 0 - 4.0-4.3 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.3-6.8 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.9-7.2 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.9-9.8 HB ILE 100 - H ARG 123 far 0 98 0 - 8.1-9.1 HG2 ARG 103 - H LEU 118 far 0 43 0 - 8.7-11.2 HB3 ARG 124 - H LEU 118 far 0 27 0 - 8.8-11.5 Violated in 4 structures by 0.02 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 1 out of 10 assignments used, quality = 0.98: QD2 LEU 122 + H ARG 123 OK 98 98 100 100 2.2-3.1 934/2.9=68, 3991/593=47...(11) QQG VAL 104 - H LEU 118 far 0 46 0 - 3.8-4.3 QD1 LEU 122 - H ARG 123 far 0 99 0 - 4.1-4.4 QG2 ILE 100 - H ARG 123 far 0 76 0 - 4.7-5.6 QD1 LEU 122 - H LEU 118 far 0 44 0 - 5.0-6.0 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.2-6.4 QD1 ILE 100 - H ARG 123 far 0 100 0 - 6.2-7.7 QG2 ILE 100 - H LEU 118 far 0 29 0 - 7.0-7.9 QD2 LEU 122 - H LEU 118 far 0 43 0 - 7.2-7.5 QD1 ILE 100 - H LEU 118 far 0 46 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 12 assignments used, quality = 0.89: HB2 LEU 118 + H LEU 118 OK 89 100 90 99 2.5-3.6 4.1=57, 3.2/1305=51...(13) QB GLU 114 - H LEU 118 far 0 100 0 - 5.7-6.2 QB GLN 59 - H LEU 418 far 0 98 0 - 6.1-7.2 HB2 GLU 60 - H LEU 418 far 0 99 0 - 6.7-7.4 HG2 PRO 109 - H LEU 118 far 0 95 0 - 6.7-7.5 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.9-8.0 HB2 GLU 60 - H ARG 423 far 0 45 0 - 8.4-9.6 QB GLU 67 - H LEU 418 far 0 100 0 - 8.7-9.4 QG GLU 90 - H LEU 118 far 0 81 0 - 8.7-11.5 QB GLN 59 - H ARG 423 far 0 43 0 - 9.4-11.3 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.4-9.8 QB GLN 105 - H LEU 118 far 0 73 0 - 9.9-10.8 Violated in 1 structures by 0.01 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 117 + H LEU 118 OK 93 100 100 93 2.9-3.2 1694=84, 3.1/574=55 QB ALA 117 - H ARG 123 far 0 46 0 - 7.2-7.7 HB2 LEU 96 - H ARG 123 far 0 24 0 - 9.3-10.2 QG ARG 108 - H LEU 118 far 0 97 0 - 9.7-10.7 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.9-10.7 Violated in 2 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 2.4-2.9 3916=85, 887/3.0=63...(10) QD1 LEU 118 - H LEU 118 far 0 81 0 - 3.6-4.0 QG2 ILE 100 - H ARG 123 far 0 42 0 - 4.7-5.6 QD1 LEU 93 - H LEU 118 far 0 73 0 - 5.9-6.9 QD2 LEU 118 - H ARG 123 far 0 46 0 - 6.7-7.2 QG2 ILE 100 - H LEU 118 far 0 97 0 - 7.0-7.9 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.9-8.3 HB3 LEU 96 - H ARG 123 far 0 43 0 - 8.9-10.2 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.1-10.4 HB3 LEU 96 - H LEU 118 far 0 98 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 PHE 92 - H VAL 119 far 0 81 0 - 7.8-8.3 HB3 PHE 92 - H VAL 119 far 0 57 0 - 8.8-9.2 Violated in 20 structures by 2.02 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - H VAL 419 far 0 97 0 - 9.0-10.3 Violated in 20 structures by 5.61 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 0 92 0 - 5.2-6.8 HG3 GLN 59 - H VAL 419 far 0 100 0 - 7.4-9.3 HG3 GLN 64 - H VAL 419 far 0 60 0 - 8.4-9.5 Violated in 20 structures by 1.49 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 1 out of 4 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.3-3.6 3967=90, 2.1/1312=86...(8) HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.5-7.2 HG2 PRO 58 - H VAL 119 far 0 99 0 - 9.4-11.6 HG2 PRO 58 - H VAL 419 far 0 99 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.54: HB2 LEU 118 + H VAL 119 OK 54 71 90 85 2.2-3.8 1.8/1311=56, 4.1/531=42, 4.5=42 HB2 GLU 60 - H VAL 419 far 0 83 0 - 5.7-6.3 QG GLU 90 - H VAL 119 far 0 99 0 - 8.9-11.4 QG GLU 53 - H VAL 419 far 0 99 0 - 9.7-11.6 QB GLU 67 - H VAL 419 far 0 73 0 - 9.9-11.0 Violated in 1 structures by 0.02 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.94 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 100 98 2.5-3.9 1.8/1310=88, 4.5=66, 4.1/531=57 Violated in 0 structures by 0.00 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.9-2.5 3969=98, 2.1/3967=47...(11) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 118 - H VAL 119 far 0 97 0 - 4.2-4.4 QD1 LEU 118 - H VAL 119 far 0 99 0 - 4.2-4.6 QG2 ILE 100 - H VAL 119 far 0 71 0 - 4.9-5.8 QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.4-6.3 HB3 LEU 96 - H VAL 119 far 0 100 0 - 7.4-8.5 Violated in 20 structures by 0.45 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 96 + H VAL 119 OK 91 93 98 100 3.9-4.7 3319/1312=82...(7) Violated in 2 structures by 0.01 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 96 + H VAL 119 OK 96 99 98 100 4.6-5.4 3351=98, 3949/1312=95...(9) Violated in 2 structures by 0.01 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 - 9.5-11.0 Violated in 20 structures by 6.92 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 119 - H GLY 121 far 2 100 3 - 4.5-6.0 HG3 GLU 114 - H GLY 121 far 0 100 0 - 8.1-8.6 HB2 GLN 64 - H GLY 421 far 0 92 0 - 9.7-10.9 Violated in 20 structures by 0.98 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.56 A increased from 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.6-4.4 1324/592=86, 4003/2.5=67...(8) HB3 GLU 125 - H GLY 121 far 2 100 3 - 4.5-10.4 HG LEU 118 - H GLY 121 far 0 100 0 - 5.8-6.4 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.41 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.7-5.3 1326/592=98, 3.0/1318=83...(9) HG LEU 96 - H GLY 121 far 0 98 0 - 7.7-9.9 QB ALA 61 - H GLY 421 far 0 63 0 - 9.4-10.3 HB3 PRO 109 - H GLY 121 far 0 81 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.80: QB ALA 117 + H GLY 121 OK 80 100 100 80 4.0-4.5 4.6/619=58, 1487/1493=51 HB2 LEU 96 - H GLY 121 far 0 65 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.50 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.81: QG1 VAL 119 + H GLY 121 OK 81 83 100 98 5.0-5.5 4.3/597=85, 3.2/621=74 Violated in 1 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.96 A increased from 4.18 A): 3 out of 7 assignments used, quality = 0.95: QD1 LEU 122 + H GLY 121 OK 78 78 100 100 4.4-4.8 2.1/1318=84, 1329/592=77...(9) QD2 LEU 118 + H GLY 121 OK 67 73 100 91 4.3-4.8 4.1/619=70, 3.2/3907=36...(4) QQG VAL 104 + H GLY 121 OK 27 85 40 79 4.3-5.9 3585/617=46...(6) QD2 LEU 122 - H GLY 121 far 13 76 18 - 4.5-5.6 QG2 ILE 100 - H GLY 121 far 0 98 0 - 6.1-6.5 QD1 ILE 100 - H GLY 121 far 0 97 0 - 7.7-8.5 HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.45 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 5.1-5.4 1493/592=86, 3.0/614=82...(4) HG2 GLN 64 - H LEU 422 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.98: HG LEU 122 + H LEU 122 OK 98 99 100 99 1.9-2.5 2.1/1329=50, 3.0/1326=44...(12) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.4-8.2 HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.9-6.9 HG LEU 118 - H LEU 122 far 0 99 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.87: HB2 LEU 122 + H LEU 122 OK 87 89 100 98 2.3-2.7 1.8/1327=47, 3.0/1324=45...(14) HG LEU 96 - H LEU 122 far 0 98 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.61 A increased from 3.20 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-3.6 1.8/1326=90, 3.9=76...(14) QB ALA 63 - H LEU 422 far 0 60 0 - 7.5-8.3 HG12 ILE 100 - H LEU 122 far 0 100 0 - 9.7-10.3 Violated in 1 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.50 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.42: QG1 VAL 119 + H LEU 122 OK 42 100 43 99 5.5-5.7 3958/616=85, 2.1/3978=73...(5) Violated in 18 structures by 0.09 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.30 A increased from 3.10 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 122 + H LEU 122 OK 96 99 98 100 3.0-3.4 3995=89, 2.1/1324=75...(14) QD2 LEU 122 - H LEU 122 far 12 98 13 - 3.1-3.9 QQG VAL 104 - H LEU 122 far 0 100 0 - 3.4-5.0 QG2 ILE 100 - H LEU 122 far 0 76 0 - 5.3-5.6 QD1 ILE 100 - H LEU 122 far 0 100 0 - 7.3-8.0 Violated in 3 structures by 0.01 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.93: QG GLU 125 + H GLU 125 OK 93 96 100 97 2.8-4.2 2.5/1334=83, 4.5=81, 1553/4.8=4 HB2 PRO 126 - H GLU 125 far 0 100 0 - 6.2-7.6 QB GLN 107 - H GLU 125 far 0 89 0 - 8.3-10.4 QG GLU 99 - H GLU 125 far 0 78 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 3.0-4.0 3.8=100 QG PRO 126 - H GLU 125 far 0 100 0 - 4.4-6.1 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.87: HB3 GLU 125 + H GLU 125 OK 87 99 100 88 2.1-3.1 3.8=71, 2.5/1332=43, 1337/589=29 HB3 ARG 103 - H GLU 125 far 0 97 0 - 5.5-9.5 HG LEU 122 - H GLU 125 far 0 99 0 - 5.8-6.9 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 = 0.98: QG ARG 124 + H GLU 125 OK 98 100 100 98 2.0-4.4 4.8=85, 2.5/1336=77, 4.5/589=55 Violated in 0 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.67: HB3 ARG 124 + H GLU 125 OK 67 71 100 95 2.0-4.2 4.7=73, 2.5/1335=60, 4.0/589=53 HB2 LEU 122 - H GLU 125 far 0 73 0 - 5.3-7.0 HG2 ARG 123 - H GLU 125 far 0 100 0 - 5.8-7.8 HG2 ARG 103 - H GLU 125 far 0 98 0 - 6.0-10.1 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.49 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.68: HB3 GLU 125 + H ARG 124 OK 68 99 100 69 3.5-4.3 1334/589=68 HG LEU 122 - H ARG 124 far 0 99 0 - 4.9-5.6 HB3 ARG 103 - H ARG 124 far 0 97 0 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.91: HB3 ARG 124 + H ARG 124 OK 91 96 100 95 2.5-3.5 4.0=70, 2.5/1339=48...(7) HG2 ARG 123 - H ARG 124 far 0 97 0 - 4.2-6.0 HG2 ARG 103 - H ARG 124 far 0 78 0 - 5.5-7.9 Violated in 0 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 99 2.0-4.2 4.5=82, 2.5/1338=80...(6) Violated in 1 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 3.9-4.5 934/3.6=90, 1302/609=82...(4) QD1 LEU 122 - H ARG 124 far 0 99 0 - 6.0-6.3 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.6-8.1 QG2 ILE 100 - H ARG 124 far 0 76 0 - 6.7-7.5 QD1 ILE 100 - H ARG 124 far 0 100 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - H TRP 72 far 0 95 0 - 5.7-6.2 Violated in 20 structures by 1.15 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 93 + HE21 GLN 105 OK 85 90 95 99 4.4-5.1 2.1/1224=90, ~1230=64...(6) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 8.7-11.5 Violated in 5 structures by 0.02 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.70: HB3 GLU 53 + H GLU 54 OK 70 70 100 99 2.2-4.0 4.6=83, 3.0/721=75...(6) HB2 LEU 45 - H ARG 44 far 0 83 0 - 4.5-5.0 HB3 GLU 41 - H ARG 44 far 0 83 0 - 5.0-5.7 QB ARG 48 - H ARG 44 far 0 99 0 - 5.8-6.0 HG3 ARG 123 - H GLU 354 far 0 55 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 1 out of 9 assignments used, quality = 0.82: QG GLU 54 + H GLU 54 OK 82 82 100 100 2.0-3.7 2192=100, 101/2.9=73, 2190/59=6 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.4-6.8 HG2 PRO 58 - H GLU 54 far 0 81 0 - 6.6-9.5 QG GLU 54 - H GLU 354 far 0 82 0 - 6.9-9.2 HG2 PRO 58 - H GLU 354 far 0 81 0 - 7.3-9.2 HG2 PRO 97 - H GLU 354 far 0 63 0 - 7.6-9.5 HB VAL 119 - H GLU 354 far 0 81 0 - 8.4-10.6 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.8-9.7 HG2 PRO 97 - H GLU 54 far 0 63 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.79: QE PHE 47 + HE ARG 48 OK 70 71 100 99 1.9-3.6 2.2/1346=71, 1982/2.5=68...(6) HH2 TRP 72 + HE ARG 48 OK 30 100 40 75 4.4-5.2 134=75 HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.70: HZ PHE 47 + HE ARG 48 OK 70 83 100 85 3.9-4.8 2.2/1345=54, ~1982=49, ~1988=36 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 3.2=100 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.7-9.5 HG LEU 45 - HE ARG 48 far 0 95 0 - 7.9-10.4 QG ARG 46 - HE ARG 48 far 0 85 0 - 9.2-11.7 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 5 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 2.4-4.3 4.3=100 HG LEU 86 - HE ARG 48 far 0 63 0 - 7.6-9.5 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 8.5-10.6 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 8.6-10.5 HG3 PRO 109 - HE ARG 48 far 0 60 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 3.6-4.9 1185/2.5=93, 6.3=60...(5) Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 23 65 40 86 3.5-5.8 3.9/51=63, 2633/1631=43...(4) HA ARG 44 - HA PRO 40 far 0 100 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.6-8.6 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 7.4-9.1 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.7-9.3 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 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 3.5-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.4-8.4 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.0-7.7 HG LEU 87 - HA GLU 41 far 0 95 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-3.8 4.2=98, 26/3.0=87...(6) HB2 LEU 87 - HA GLU 41 far 0 97 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 8.5-9.6 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 1 assignment used, quality = 0.81: * HG2 GLU 41 + HB2 GLU 41 OK 81 100 100 81 2.4-2.6 3.0=65, 734/736=30, 22/3.0=21 Violated in 2 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 7.6-8.3 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 - QB ALA 42 far 0 100 0 - 3.1-4.3 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 8.3-9.4 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 - HA ALA 42 far 7 94 8 - 2.4-5.3 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 HG LEU 45 - HA ALA 43 far 0 99 0 - 5.2-7.4 QG ARG 74 - HA ALA 43 far 0 76 0 - 9.1-10.7 QG ARG 48 - HA ALA 43 far 0 98 0 - 9.2-9.6 QG ARG 48 - HA ALA 42 far 0 92 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 far 0 83 0 - 3.7-4.8 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.5-7.1 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 96 100 100 96 2.4-2.7 3.0=88, 884/883=38...(7) QB ALA 115 - HB2 LEU 362 far 0 91 0 - 4.7-5.3 HG LEU 62 - HB2 LEU 362 far 0 100 0 - 6.8-7.6 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 9.0-11.4 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 5.0-6.0 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.3-5.4 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 6.3-7.1 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 6.3-8.2 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.8-6.8 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 7.3-8.3 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 7 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 8.1-9.0 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 8.1-8.9 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 8.3-10.2 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 8.6-9.6 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 9.6-10.5 HG LEU 118 - HA GLN 359 far 0 53 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.1-3.3 1167=95, 2.1/1170=65...(7) QG ARG 48 - HA ARG 46 far 0 60 0 - 6.8-7.4 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 6 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-3.5 1170=100, 2.1/52=88...(7) HB2 PHE 47 - HA ARG 46 far 0 85 0 - 6.2-6.3 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 7.6-8.4 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 7.6-8.3 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 9.2-9.9 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 127 - HB3 ARG 103 far 7 54 13 - 2.0-9.9 HA ILE 100 - HB3 ARG 103 far 2 29 8 - 3.0-6.5 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.5-6.9 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.8-8.9 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.3-8.1 HA GLN 91 - QB ARG 46 far 0 97 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.4 2.9=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 99 2.0-3.3 3.4=94, 3552/3.0=45...(13) HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.7-4.8 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 7.6-8.2 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 PHE 50 - HA PHE 47 far 0 93 0 - 5.8-6.3 QD ARG 46 - HA PHE 47 far 0 85 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.9-2.9 3.0=100 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 9.1-12.1 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 2 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.9-2.9 3.0=100 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 5.4-6.3 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 7.7-8.5 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 5.3-7.9 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 3.0-3.0 3.0=100 QD ARG 103 - HA GLU 99 far 0 74 0 - 4.1-8.1 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 6.7-7.3 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.8-7.0 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.6-8.5 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 2.4-2.5 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 10.0-10.7 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 3.0-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 7.7-8.9 HA PRO 98 - HB2 PHE 50 far 0 83 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 9.8-10.4 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 2.4-2.5 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 6.1-7.4 HA PRO 98 - HB3 PHE 50 far 0 83 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 6.1-6.6 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.8-9.7 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 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 6.1-7.2 HB2 ASP 120 - HA GLN 364 far 0 51 0 - 7.6-8.6 QB TYR 52 - HA GLN 64 far 0 71 0 - 9.1-10.6 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 9.4-10.0 QB TYR 52 - HA TYR 352 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 2 out of 5 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 58 + QB TYR 52 OK 97 97 100 99 2.7-3.8 41/2.3=86, 48/4.0=50...(10) HD2 PRO 58 - QB TYR 352 far 0 97 0 - 5.7-6.4 HA GLN 64 - QB TYR 52 far 0 85 0 - 9.1-10.6 HA TYR 52 - QB TYR 352 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.5-7.8 HB VAL 104 - HA ALA 117 far 0 96 0 - 7.8-9.9 QB ARG 123 - HA ALA 117 far 0 99 0 - 8.0-8.6 QB ARG 123 - HA GLU 353 far 0 100 0 - 8.2-9.9 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.0-10.5 HB2 LEU 65 - HA ALA 417 far 0 62 0 - 9.2-10.4 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 7 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.6-3.3 3.4=100 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 5.2-6.1 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.7-6.5 QB GLU 67 - HA ALA 417 far 0 57 0 - 6.2-7.0 HB3 GLN 64 - HA ALA 417 far 0 95 0 - 7.1-7.9 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 8.3-9.2 QG GLU 53 - HA ALA 417 far 0 98 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.42 A increased from 3.22 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 53 + QG GLU 53 OK 100 100 100 100 2.6-3.3 3.4=99, 2.9/2093=54...(5) HA THR 56 - QG GLU 53 far 6 83 8 - 3.4-4.8 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 4.9-6.3 HA GLU 60 - QG GLU 53 far 0 97 0 - 9.0-10.1 HA ALA 117 - QG GLU 353 far 0 99 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 123 - QG GLU 353 far 0 100 0 - 5.3-8.4 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 9.3-12.6 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 7 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLU 99 - HA GLU 354 far 0 63 0 - 6.9-9.1 HB3 PRO 97 - HA GLU 354 far 0 89 0 - 7.0-8.9 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 8.1-10.8 QB GLU 54 - HA GLU 354 far 0 100 0 - 8.6-10.3 HB2 ARG 103 - HA GLU 354 far 0 78 0 - 9.6-12.8 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.96: * QG GLU 54 + HA GLU 54 OK 96 100 100 96 2.0-2.5 2188=92, 2192/2.9=42...(4) HG2 PRO 97 - HA GLU 354 far 0 83 0 - 5.4-7.6 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.9-8.0 HB VAL 119 - HA GLU 354 far 0 99 0 - 6.0-8.9 QG GLU 54 - HA GLU 354 far 0 100 0 - 6.9-9.1 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 5.0-6.9 QA GLY 128 - QB GLU 354 far 0 99 0 - 6.1-17.9 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.7-8.3 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 8.4-9.6 HA GLU 54 - QB GLU 354 far 0 100 0 - 8.6-10.3 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 9.3-11.3 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 9.7-11.0 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 6 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 4.9-6.8 QG GLU 54 - QB GLU 354 far 0 100 0 - 7.1-8.3 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 7.3-9.5 HB VAL 119 - QB GLU 354 far 0 99 0 - 7.5-9.9 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 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 102 - HA ALA 355 far 0 95 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 56 - QB ALA 55 far 0 68 0 - 3.9-4.1 HB THR 56 - QB ALA 55 far 0 97 0 - 3.9-4.8 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; 3.00 A increased from 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HB THR 56 + HA THR 56 OK 100 100 100 100 2.9-3.0 3.0=98, 2.1/704=65...(10) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.8 HA LEU 122 - HA THR 356 far 0 83 0 - 8.3-10.4 HA ALA 61 - HA THR 56 far 0 68 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.6-2.8 704=100, 2.1/110=63...(10) Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 3.07 A increased from 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 53 - HB THR 56 far 0 83 0 - 3.9-5.0 HA ALA 55 - HB THR 56 far 0 68 0 - 5.4-5.7 HA ALA 117 - HB THR 356 far 0 96 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 4.7-6.9 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 5.7-7.1 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 5.5-7.7 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 8.1-9.2 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 8.8-9.9 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 + HA PRO 358 OK 99 100 100 99 4.1-4.8 986=47, ~126=35, ~122=34...(15) Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 58 - HB2 PRO 358 far 0 100 0 - 4.7-6.9 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 3.4-6.7 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 7.5-8.2 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 8.9-9.7 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 9.5-10.0 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 87 100 90 97 2.4-5.1 126/1.8=38, 2158/3.0=26...(21) HB VAL 119 - HB2 PRO 58 far 0 98 0 - 6.9-8.2 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 7.3-9.1 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 7.5-10.5 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 8.0-10.8 HB2 GLN 64 - HB2 PRO 58 far 0 78 0 - 8.7-10.1 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 9.3-9.9 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 2.3-2.3 2.3=100 HA PRO 58 - HB3 PRO 358 far 0 100 0 - 5.5-7.7 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 4 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 3.4-6.7 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 8.0-9.2 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 84 100 90 93 1.9-5.3 122/1.8=26, 2158/3.0=20...(23) QG GLU 54 - HB3 PRO 358 far 0 100 0 - 6.4-9.5 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 7.0-9.6 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 7.4-9.1 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 7.6-9.1 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 8.1-8.7 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.5-2.5 2.5=100 QB GLN 59 - HA GLN 359 far 0 100 0 - 3.3-4.9 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.4-5.5 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 7.6-8.3 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 8.0-8.5 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 8.6-9.3 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.98: * HG2 GLN 59 + HA GLN 59 OK 98 100 100 98 3.3-3.6 4.2=67, 1.8/2203=44...(9) HG2 GLN 59 + HA GLN 359 OK 33 100 45 73 3.2-5.3 1.8/2203=36, 3.5/844=23...(6) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.8-8.6 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.5-2.5 2.5=100 HA GLN 59 - QB GLN 359 far 0 100 0 - 3.3-4.9 HA PRO 112 - QB GLN 359 far 0 73 0 - 5.8-7.0 HA LEU 89 - QB GLN 359 far 0 83 0 - 6.5-7.7 HA ALA 115 - QB GLN 359 far 0 85 0 - 6.7-7.7 HA GLN 91 - QB GLN 359 far 0 93 0 - 7.8-8.4 QA GLY 121 - QB GLN 359 far 0 81 0 - 8.9-9.8 HA PRO 112 - QB GLN 59 far 0 73 0 - 9.5-10.7 HA LEU 89 - QB GLN 59 far 0 83 0 - 10.0-11.3 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 4 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 59 - QB GLN 359 far 0 100 0 - 5.2-7.1 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.8-8.3 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 15 assignments used, quality = 0.97: QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.2-2.2 2.5=100 * HB2 GLU 60 + HA GLU 60 OK 72 100 73 100 2.9-3.0 3.0=86, 1.8/1323=45...(19) QB GLN 59 - HA GLU 60 far 0 90 0 - 3.7-3.9 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 6.2-8.3 QB GLN 71 - HA GLU 67 far 0 79 0 - 6.6-7.2 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.9-7.4 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 7.3-7.7 QB GLN 59 - HA GLU 360 far 0 90 0 - 7.6-8.9 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.7-8.3 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 7.7-8.3 QB GLU 114 - HA GLU 360 far 0 96 0 - 8.2-8.5 QG GLU 53 - HA GLU 60 far 0 65 0 - 9.0-10.1 HG3 MET 83 - HA GLU 67 far 0 61 0 - 9.1-13.2 QB GLU 114 - HA GLU 367 far 0 84 0 - 9.1-10.2 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 9.6-10.9 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 6 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-3.3 2227=100, 138/3.0=66...(16) HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.4-7.6 HB2 PRO 58 - HA GLU 360 far 0 95 0 - 7.7-8.2 HG2 GLU 60 - HA GLU 67 far 0 91 0 - 9.4-10.1 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 9.7-13.9 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 10 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.9-3.0 3.0=94, 1323/1.8=48...(17) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.2-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 4.3-5.5 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 5.2-6.1 HA ALA 117 - QB GLU 367 far 0 82 0 - 6.2-7.0 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.9-7.4 HA ALA 117 - HB3 GLN 364 far 0 43 0 - 7.1-7.9 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 7.3-7.7 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.7-8.3 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 8.3-9.2 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 7 assignments used, quality = 0.84: * HG2 GLU 60 + HB2 GLU 60 OK 84 100 88 96 2.6-3.0 3.0=76, 2227/3.0=34...(15) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.3-5.3 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 6.1-6.9 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.1-6.4 HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 7.3-8.0 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 9.7-10.9 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 9.8-13.7 Violated in 1 structures by 0.01 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.6 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.4-8.9 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 8.1-9.1 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.3-12.7 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 8.7-10.1 QB ALA 61 - HA ALA 361 far 0 100 0 - 9.3-10.2 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 0 68 0 - 8.2-8.9 HA ALA 61 - QB ALA 361 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.8-3.0 3.0=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.0-6.7 HB2 LEU 62 - HA LEU 362 far 0 100 0 - 8.6-9.9 HG LEU 89 - HA LEU 62 far 0 81 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 5 assignments used, quality = 0.89: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.9 3.0=100 * HG LEU 62 + HA LEU 62 OK 40 100 40 100 2.6-3.7 3.7=76, 2.1/779=71...(18) HG LEU 62 - HA LEU 362 far 0 100 0 - 6.5-8.4 QB ALA 115 - HA LEU 362 far 0 96 0 - 7.0-7.8 QB ALA 115 - HA LEU 62 far 0 96 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-3.9 4.0=100 QD1 LEU 62 - HA LEU 362 far 0 100 0 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.9-2.7 779=100, 8196/8202=50...(25) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 3.9-4.4 QD2 LEU 62 - HA LEU 362 far 0 100 0 - 5.7-6.6 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.6-9.6 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 9.1-10.3 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 8 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.8-3.0 3.0=100 HA GLU 113 + HB2 LEU 362 OK 82 89 100 93 2.8-3.5 8156/3.1=42, 3837/3.1=29...(11) HA LEU 93 - HB2 LEU 362 far 0 60 0 - 7.0-8.8 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 7.1-7.8 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 8.2-9.0 HA LEU 62 - HB2 LEU 362 far 0 100 0 - 8.6-9.9 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 96 100 100 96 2.4-2.7 3.0=88, 884/883=38...(7) QB ALA 115 - HB2 LEU 362 far 0 96 0 - 4.7-5.3 HG LEU 62 - HB2 LEU 362 far 0 100 0 - 6.8-7.6 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 9.0-11.4 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 9.6-10.4 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 2.0-2.3 3.2=100 QD1 LEU 62 - HB2 LEU 362 far 0 100 0 - 4.7-6.0 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.1-3.2 3.2=100 HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.7-5.6 QD2 LEU 62 - HB2 LEU 362 far 0 100 0 - 5.7-6.2 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 117 - HA ALA 363 far 0 65 0 - 3.8-4.9 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 9 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 - QB ALA 117 far 1 55 3 - 2.7-3.1 HA GLU 114 - QB ALA 363 far 0 93 0 - 3.4-3.8 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.6-3.9 HA ALA 63 - QB ALA 417 far 0 64 0 - 3.8-4.9 HA GLN 64 - QB ALA 417 far 0 48 0 - 5.5-6.3 HA TYR 52 - QB ALA 63 far 0 100 0 - 8.6-9.4 HA GLU 85 - QB ALA 63 far 0 63 0 - 8.7-10.0 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 9.4-10.3 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 10 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 0 60 0 - 4.3-4.6 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 5.8-6.7 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 6.2-7.6 QG GLU 54 - HA TYR 52 far 0 53 0 - 7.4-8.4 HB VAL 119 - HA TYR 352 far 0 62 0 - 7.9-8.4 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 7.9-8.4 QG GLU 54 - HA TYR 352 far 0 53 0 - 8.4-10.8 HB VAL 119 - HA GLN 364 far 0 95 0 - 9.5-12.2 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 9.5-10.4 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 = 0.95: * HG2 GLN 64 + HA GLN 64 OK 95 100 95 100 2.9-3.8 1337=95, 1.8/1339=61...(20) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.3-8.4 HB3 ASP 120 - HA GLN 364 far 0 99 0 - 7.4-8.4 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 7.5-8.8 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 8.3-9.0 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.8-10.5 Violated in 1 structures by 0.01 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 4.8-5.5 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.9-6.1 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 7.9-8.4 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 2.2-2.7 3.0=100 HB3 ASP 120 - HB2 GLN 364 far 0 99 0 - 7.7-8.6 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 8.0-8.6 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 8.1-10.3 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.8-3.6 2.1/793=81, 4.3=76...(14) QD2 LEU 87 - HA LEU 65 far 0 76 0 - 5.3-5.8 QD2 LEU 68 - HA LEU 65 far 0 98 0 - 5.6-6.0 QG2 VAL 119 - HA LEU 365 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.97: * QD1 LEU 65 + HA LEU 65 OK 87 100 88 100 3.7-3.9 792=93, 2.1/793=77...(14) QD1 LEU 87 + HA LEU 65 OK 75 93 100 81 3.1-3.4 304/2386=35, 179/3.0=25...(8) QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.0-6.9 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.9-2.3 793=100, 2.1/792=61...(15) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 7.3-8.0 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 8.6-9.7 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 4 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 86 - HB2 LEU 65 far 0 97 0 - 8.8-10.5 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 4.9-6.3 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 7.7-8.1 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 8.8-11.0 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 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-2.5 3.2=100 QD1 LEU 87 + HB2 LEU 65 OK 67 93 98 74 3.0-4.0 179/1.8=35, 167/3.0=28...(7) QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 5.6-7.1 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.6-3.2 3.2=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-2.6 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 7.0-9.5 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.2-10.5 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 4.2-4.9 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-2.7 3.2=100 QD1 LEU 87 + HB3 LEU 65 OK 85 93 100 91 2.2-2.5 1123/1120=35, 304/302=34...(9) QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 5.3-6.6 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 7.8-8.6 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 2.2-3.1 3.2=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 QB ARG 66 - HA GLU 413 far 0 58 0 - 4.3-5.3 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 5.8-7.9 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 7.1-7.7 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.6-9.2 HB2 LYS 80 - HA GLU 413 far 0 51 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 2 out of 7 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.9-3.4 3.4=100 QG ARG 66 + HA GLU 413 OK 23 58 90 44 3.0-4.1 2417=23, 2.5/1289=13...(4) QB ALA 43 - HA ARG 66 far 0 87 0 - 8.2-8.8 QG ARG 74 - HA ARG 66 far 0 100 0 - 8.5-9.3 QB ALA 95 - HA GLU 113 far 0 40 0 - 8.9-9.3 QB ALA 95 - HA GLU 413 far 0 40 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 5 assignments used, quality = 0.87: * HD2 ARG 66 + HA ARG 66 OK 87 100 88 100 3.9-4.9 5.4=68, 2441/3.0=62...(11) HD2 ARG 66 - HA GLU 413 poor 17 58 30 - 3.9-7.0 HA CYS 69 - HA ARG 66 far 0 65 0 - 5.7-6.0 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 6.2-10.4 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 7.4-8.0 Violated in 1 structures by 0.01 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 113 - QB ARG 366 far 0 100 0 - 4.3-5.3 HA LEU 62 - QB ARG 66 far 0 85 0 - 4.4-5.2 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.7-6.4 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 8.5-9.7 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 74 - QB ARG 66 far 0 100 0 - 8.7-9.6 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.1 3.3=100 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 6.1-8.8 HA CYS 69 - QB ARG 66 far 0 65 0 - 7.1-7.4 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.94 A increased from 3.32 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 99 100 100 99 3.7-3.8 3.9=99 HG3 GLU 60 + HA GLU 60 OK 61 70 88 100 2.9-4.0 4.2=83, 1.8/2227=82...(14) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.4-7.6 HB2 PRO 58 - HA GLU 360 far 0 72 0 - 7.7-8.2 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 9.7-10.3 HG2 GLN 101 - HA GLU 360 far 0 91 0 - 9.9-10.6 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.98: * HG3 GLU 67 + HA GLU 67 OK 98 100 100 98 2.8-3.0 3.9=76, 2468/3.0=43...(8) HB VAL 119 - HA GLU 360 poor 11 78 33 43 2.9-5.7 ~2463=26, 4.7/8132=22 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.0-6.6 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 6.5-7.2 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.4-7.8 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 8.1-9.5 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 8.3-9.0 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 8.3-8.7 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 8.5-9.6 HG3 GLU 85 - HA GLU 67 far 0 100 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 QB GLN 71 - HA LEU 68 far 0 78 0 - 3.7-4.4 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.8-6.2 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.7-3.6 803=96, 2.1/809=87...(11) QG PRO 38 - HA LEU 68 far 0 99 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 4.11 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.9-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.8-2.4 809=100, 2.1/194=52...(12) HG LEU 65 - HA LEU 68 far 0 98 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 4 83 5 - 4.5-6.8 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.2 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 2.2-3.2 3.2=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 5.9-8.2 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 4 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.6-2.7 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 4.9-6.9 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.4-10.8 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.6-2.7 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.3-2.3 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 5.2-6.9 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 6.9-9.1 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-2.5 2.5=100 QG PRO 75 - HA ARG 70 far 0 99 0 - 4.8-5.5 QB GLU 76 - HA ARG 70 far 0 96 0 - 8.2-8.7 QB GLN 82 - HA ARG 70 far 0 83 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 3.4-3.7 1.8/1195=73, 4.1=70...(12) ?HB3 LEU 73 + HA ARG 70 OK 30 59 73 69 3.3-3.8 997/314=69 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.3-7.4 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.3-9.4 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 8.9-10.7 QB ALA 63 - HA ARG 70 far 0 81 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.42 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.6-4.4 3.0/1195=75, 5.1=66...(12) HA LEU 73 - HA ARG 70 far 0 99 0 - 5.8-6.1 Violated in 1 structures by 0.00 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.1 2.5=100 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.8-6.0 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.4-8.1 QB ALA 117 - QB ARG 370 far 0 99 0 - 8.8-9.4 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 9.0-10.4 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 9.4-10.6 HB2 LEU 96 - HB2 GLU 353 far 0 74 0 - 9.9-11.4 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 7 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.3-2.3 2.5=100 QB GLU 85 - HA GLN 82 far 0 45 0 - 3.1-3.7 HG3 MET 83 - HA GLN 82 far 0 56 0 - 6.2-6.6 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.4-8.5 QB GLU 67 - HA GLN 71 far 0 85 0 - 8.4-8.8 HG3 MET 83 - HA GLN 71 far 0 98 0 - 9.0-11.8 QB GLU 85 - HA GLN 382 far 0 45 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.9-3.2 1355=100, 271/2.9=59...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.3-2.3 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.9-7.6 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.1-9.4 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 8.5-9.7 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 8.5-9.7 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 9.5-10.2 QA GLY 121 - HB3 GLN 364 far 0 90 0 - 9.6-10.8 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 6 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.4-2.4 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.8-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 6.9-7.6 HB3 ASP 120 - HB3 GLN 364 far 0 82 0 - 7.5-8.5 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 8.8-9.5 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-3.0 3.0=100 QB PRO 40 + HA TRP 72 OK 51 65 100 78 2.2-3.0 220/50=60, 251/6.3=21...(5) HA ARG 44 - HA TRP 72 far 0 57 0 - 6.4-7.1 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 38 65 80 72 3.4-4.9 220/3.9=52, 251/5.3=24...(4) HA ARG 44 - HB2 TRP 72 far 0 57 0 - 4.1-5.0 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.2-12.3 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.4-2.6 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 3.0-3.0 239=46, 752/3.0=43...(7) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.7 4.3=94, 2.1/1783=89...(36) ?HB3 LEU 73 + HA LEU 73 OK 95 98 100 98 3.0-3.0 8122/2648=70, 754/3.0=48...(6) QD1 LEU 89 - HA LEU 73 far 0 73 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 2.6-3.6 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 37 39 100 93 3.0-3.0 1635/2648=79, 755/3.0=22...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 1.9-3.4 1783=100, 1932/3.0=57...(31) Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.4-2.6 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 3.0-3.0 235=47, 3.0/752=44...(7) HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.4-2.8 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 92 98 100 94 1.8-1.8 1931/3.2=42, 754/4.0=40...(6) HG LEU 73 +?HB3 LEU 73 OK 85 92 100 93 2.5-2.9 1910=44, 2.1/1920=43...(6) QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 3.0-3.2 3.2=100 QD1 LEU 73 +?HB3 LEU 73 OK 86 92 100 94 2.0-2.4 1920=45, 2.1/243=40...(6) ?HB3 LEU 73 + HB2 LEU 73 OK 32 39 100 81 1.8-1.8 1635/1902=38, 237/3.0=21...(7) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 1.9-2.4 3.2=100 QD2 LEU 73 +?HB3 LEU 73 OK 84 89 100 94 2.7-3.2 2.1/1920=44, 2.1/1910=43...(6) Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 - HA PRO 75 far 0 100 0 - 5.1-5.3 QB GLN 82 - HA PRO 75 far 0 96 0 - 6.1-6.8 QB ARG 70 - HA PRO 75 far 0 99 0 - 7.0-7.7 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 5 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.9-5.0 QB ARG 70 - QB PRO 75 far 0 99 0 - 5.9-6.6 QB GLN 82 - QB PRO 75 far 0 96 0 - 6.0-6.7 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.2-4.3 QB GLN 82 - HA GLU 76 far 0 99 0 - 9.7-10.3 QB ARG 70 - HA GLU 76 far 0 96 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-2.4 672=100, 2763/3.0=37...(8) QG2 VAL 77 - HA VAL 77 far 0 89 0 - 3.2-3.2 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.87: QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.1-2.4 672=89, 2763/3.0=33...(8) ! QG2 VAL 77 - HA VAL 77 far 0 100 0 - 3.2-3.2 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.4-2.6 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 8.2-8.9 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.7-3.2 3.8=82, 2816/3.0=67...(14) QE MET 83 - HA ARG 78 far 2 100 3 - 3.6-4.2 QD LYS 80 - HA ARG 78 far 0 65 0 - 7.8-8.7 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 8.4-9.4 HB2 LEU 86 - HA ARG 78 far 0 100 0 - 9.4-11.0 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 5.14 A increased from 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 4.8-5.0 5.0=100 HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 4.3-4.4 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 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 95 100 95 100 3.2-4.1 1645/1.8=97, 1647/4.1=49...(9) HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 7.0-8.8 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 8.3-9.2 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.3-9.2 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.1-3.5 4.0=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-2.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-2.7 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 2.1-3.6 1.8/730=74, 4.2=72...(8) Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 2 out of 6 assignments used, quality = 0.99: * QD LYS 80 + HA LYS 80 OK 95 100 95 100 3.1-4.3 741=87, 2.5/730=75...(18) QB LEU 84 + HA LYS 80 OK 90 93 100 96 3.5-4.2 2.5/2861=63, 8248=47...(7) HG2 ARG 70 - HA LYS 80 far 0 100 0 - 5.3-6.7 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 7.9-8.6 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.6-4.6 727=100, 2.5/741=78...(16) HD2 ARG 66 - HA LYS 80 far 0 99 0 - 6.3-9.2 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.4-8.1 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 4 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-2.7 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.7-7.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.8-7.9 HA GLU 113 - HB2 LYS 380 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.37 A increased from 3.17 A): 1 out of 6 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.2 3.4=94, 2.5/2868=42...(18) QB LEU 84 - HB2 LYS 80 far 9 93 10 - 3.3-5.1 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 5.1-6.9 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.8-11.5 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.6-4.2 5.0=100 HD2 ARG 66 - HB2 LYS 80 lone 0 99 35 1 4.8-7.1 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 9.6-10.7 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 4 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.4 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 6.4-7.9 QG PRO 75 - HA GLU 81 far 0 65 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 6.8-8.8 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 8.3-9.7 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 3 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-3.7 2906=81, 1.8/1375=65...(14) HG2 GLU 85 + HA GLU 81 OK 20 65 100 31 2.0-3.3 1085/2916=19, 2906=15 QG GLN 82 - HA GLU 81 far 0 63 0 - 5.1-6.6 Violated in 0 structures by 0.00 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.1-7.2 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.6-5.9 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 6.4-7.9 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 8.1-10.8 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 8.4-11.3 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.7-9.5 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 9.5-11.4 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 14 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 6.5-9.0 HG LEU 122 - HB3 GLU 360 far 0 96 0 - 6.7-7.5 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 6.9-7.7 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 7.2-10.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 7.2-8.0 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 7.7-9.3 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.5-9.3 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.9-10.2 HB3 GLU 125 - HB3 GLU 360 far 0 96 0 - 9.3-15.3 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 9.4-12.3 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 9.8-10.6 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.00 A increased from 2.82 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=99, 2906/3.0=31...(7) HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.7-3.0 3.0=99, 138/1.8=69...(16) QG GLN 82 - HB2 GLU 81 far 0 63 0 - 3.4-7.5 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.0-5.0 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 6.1-7.9 HG2 GLU 81 - HB2 GLU 413 far 0 67 0 - 6.4-11.0 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 6.6-7.9 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.7-7.8 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 7.6-8.5 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 8.8-12.5 QG GLN 107 - HB3 GLU 360 far 0 75 0 - 8.8-10.4 HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.5-7.3 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 6.8-8.8 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 8.0-10.4 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 8.8-10.4 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 9.2-11.2 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 14 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 3.5-4.8 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.8-5.8 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.3-5.8 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 6.5-9.0 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 7.2-10.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.6-8.9 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 9.2-10.4 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 9.4-12.3 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 9.4-11.5 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 9.8-10.6 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 9.8-12.8 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 9.9-11.0 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 11 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLU 85 - HB3 GLU 81 far 5 65 8 - 3.0-4.0 HG2 GLU 76 - HB2 ARG 74 lone 0 43 53 0 2.2-4.0 QG GLN 82 - HB3 GLU 81 far 0 63 0 - 4.6-6.8 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 6.5-7.4 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 7.0-8.6 HG2 GLU 81 - HB3 GLU 413 far 0 47 0 - 7.1-12.0 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 8.2-10.0 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 8.5-12.2 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 9.0-10.6 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 1 out of 9 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.3-2.4 2.5=100 QB ARG 70 - HA GLN 71 far 0 43 0 - 3.9-4.4 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.1-5.7 HG LEU 93 - HA LEU 89 far 0 82 0 - 5.5-9.0 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.5-7.3 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.0-7.7 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.2-8.0 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.6-8.0 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 9.6-11.8 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 10 assignments used, quality = 0.89: * QG GLN 82 + HA GLN 82 OK 77 100 100 77 2.3-3.0 3.5=76, ~1354=3 HG3 GLN 71 + HA GLN 71 OK 55 59 100 93 2.7-2.8 4.2=44, 272/2.9=43...(7) HG2 GLU 81 - HA GLN 82 far 0 63 0 - 3.3-6.6 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.5 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 7.1-9.3 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 7.5-8.8 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 8.8-12.0 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 9.4-10.8 HG2 GLU 113 - HA GLN 382 far 0 83 0 - 9.8-11.2 QG GLN 82 - HA GLN 382 far 0 100 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 far 11 63 18 - 3.0-6.3 QG GLN 82 - QB GLN 382 far 0 100 0 - 9.5-14.6 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 4 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.7 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.5-8.9 HB VAL 77 - HA MET 83 far 0 60 0 - 8.5-9.8 HG3 GLU 113 - HA MET 383 far 0 100 0 - 9.9-11.7 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 3 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.8-3.0 3.9=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 8.0-8.8 HD3 ARG 44 - HA MET 83 far 0 95 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 83 + HB2 MET 83 OK 100 100 - 100 Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 6.3-7.5 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.3-2.5 2.5=100 QE MET 83 - HA LEU 84 far 0 87 0 - 5.1-5.4 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 6.1-6.9 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.3-8.3 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 6.6-7.4 HG LEU 89 - HA LEU 84 far 0 73 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.50 A increased from 3.30 A): 1 out of 6 assignments used, quality = 0.92: * HG LEU 84 + HA LEU 84 OK 92 100 93 100 2.7-3.6 321/2.5=83, 812=80...(9) HG LEU 87 - HA LEU 84 poor 19 97 20 - 2.1-4.2 HG LEU 86 - HA LEU 84 far 0 95 0 - 4.6-7.5 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.5-9.8 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 9.6-10.9 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 9.9-10.6 Violated in 2 structures by 0.01 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.8-2.1 816=72, 2.1/317=52...(13) QD1 LEU 87 + HA LEU 84 OK 67 100 68 99 2.2-3.3 3123=76, 2.1/3124=40...(11) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.1-6.9 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.5 2.5=100 HA LYS 80 - QB LEU 84 far 0 65 0 - 3.5-4.2 HA LEU 62 - QB LEU 84 far 0 87 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 7 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.2-2.3 2.5=90, 317/2.5=28...(10) HG LEU 87 - QB LEU 84 far 0 97 0 - 3.9-5.9 HG LEU 86 - QB LEU 84 far 0 95 0 - 6.1-8.3 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 6.7-7.9 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 8.4-9.9 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 9.3-10.3 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.4-2.6 2.5=100 QD1 LEU 87 - QB LEU 84 far 3 100 3 - 2.7-4.0 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.6-6.1 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 8.7-9.6 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 7 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 6.4-7.4 QG GLU 90 - HA GLU 85 far 0 89 0 - 6.7-9.8 HG3 MET 83 - HA GLU 85 far 0 65 0 - 6.9-9.1 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 7.1-8.2 QB GLU 85 - HA GLU 385 far 0 100 0 - 8.5-9.7 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 2.3-2.6 1389=72, 1.8/326=70...(7) HB2 LEU 89 - HA GLU 85 far 0 99 0 - 4.6-5.7 HG3 GLU 85 - HA GLU 385 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.98: * HG2 GLU 85 + HA GLU 85 OK 98 100 100 98 2.8-3.2 1390=79, 1.8/325=71...(5) HG2 GLU 81 - HA GLU 85 far 0 65 0 - 7.4-8.8 HG2 GLU 85 - HA GLU 385 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLU 85 - QB GLU 385 far 0 100 0 - 8.5-9.7 HA ALA 63 - QB GLU 85 far 0 63 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.3-2.4 2.5=100 HG2 GLU 81 - QB GLU 85 far 0 65 0 - 4.9-6.7 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 7.4-8.7 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.4 3.0=100 HG3 ARG 103 + HA ARG 103 OK 45 49 95 98 2.3-3.3 3544=63, 2.5/3552=42...(13) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.4-6.9 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.0-10.0 QE MET 83 - HA LEU 86 far 0 98 0 - 8.1-8.4 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.68 A increased from 3.27 A): 2 out of 7 assignments used, quality = 0.98: * HG LEU 86 + HA LEU 86 OK 97 100 98 100 2.6-3.7 2.1/827=82, 4.3=64...(12) HG2 ARG 103 + HA ARG 103 OK 28 38 75 100 3.6-4.0 1.8/3544=78, 4.2=69...(12) HG LEU 87 - HA LEU 86 far 0 100 0 - 5.0-7.2 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 7.3-8.3 HB ILE 100 - HA ARG 103 far 0 65 0 - 8.0-8.8 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.4-9.3 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 3.6-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 1 out of 10 assignments used, quality = 0.83: * QD2 LEU 86 + HA LEU 86 OK 83 100 83 100 2.3-3.5 827=100, 2.1/337=38...(11) QD1 LEU 122 - HA ARG 103 far 0 49 0 - 4.0-4.6 QD2 LEU 122 - HA ARG 103 far 0 47 0 - 4.4-5.9 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-5.1 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.5-6.2 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 6.1-6.8 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.6-8.8 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 8.5-9.2 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 9.7-10.6 Violated in 6 structures by 0.14 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 3.11 A increased from 2.76 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 5.4-7.3 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 8.2-9.5 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.1 3.2=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.3-7.9 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 7.9-9.2 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.4 3.0=100 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.75: HG LEU 86 + HA LEU 87 OK 75 100 80 94 3.2-4.3 1109/2.9=43, ~3052=27...(11) ! HG LEU 87 - HA LEU 87 far 18 100 18 - 3.5-4.3 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 7.0-8.0 QB ARG 48 - HA LEU 87 far 0 68 0 - 7.1-7.9 HG LEU 84 - HA LEU 87 far 0 97 0 - 8.2-10.1 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 9.6-10.2 Violated in 6 structures by 0.16 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.3-3.9 3.9=94, 1104/2.9=64...(9) QD2 LEU 89 - HA LEU 87 far 0 100 0 - 4.5-5.2 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 5.5-6.3 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.6-7.4 Violated in 2 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 3.4-3.9 3.9=100 HG LEU 65 - HA LEU 87 far 0 76 0 - 5.9-8.9 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 9.4-10.5 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 5 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-2.8 3.0=100 HG LEU 86 + HB2 LEU 87 OK 75 100 80 94 2.6-5.0 347/3.0=61, 2.1/3052=55...(5) QB ARG 48 - HB2 LEU 87 far 0 68 0 - 6.8-7.7 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 6.9-8.9 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 3.0-3.2 3.2=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 5.2-6.1 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 6.2-7.0 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 6.5-7.1 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 9.9-12.4 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 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-2.2 3.2=100 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 6.0-9.2 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HA VAL 88 far 0 100 0 - 5.5-5.7 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 3 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-2.8 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.4-10.2 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 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 - HB VAL 388 far 0 100 0 - 9.5-10.6 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 10.0-11.2 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 7 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.5-2.8 3.0=100 HG3 GLU 85 - HA GLN 82 far 0 80 0 - 5.8-6.3 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 7.0-8.0 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 8.2-8.8 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.8-9.8 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 9.1-10.5 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 4.33 A increased from 3.85 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 3.7-4.2 4.3=100 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.4-6.0 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.0-6.8 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 6.4-6.8 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 6.5-7.3 QB LEU 84 - HA LEU 89 far 0 73 0 - 8.2-9.2 QD LYS 80 - HA GLN 82 far 0 77 0 - 8.4-9.1 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 4.31 A increased from 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.5-4.1 4.1=100 QD2 LEU 93 - HA LEU 89 far 2 87 3 - 4.4-6.4 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 7.4-9.0 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.48 A increased from 3.28 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-3.4 856=100, 3184/3.0=63...(7) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 4.3-4.9 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.7-6.6 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 6.0-7.1 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 7.8-8.7 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 8.9-9.8 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.6-10.4 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.5-2.8 3.0=100 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 7.3-8.3 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.8-9.8 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 8.9-10.3 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.8-7.8 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 7.4-8.8 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-2.4 3.2=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 3.1-3.2 3.2=100 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.7-6.3 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.7-6.4 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 8.5-9.7 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 2 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-3.3 3.5=100 QB GLU 114 - HA GLU 90 far 0 68 0 - 7.1-8.7 HB2 LEU 118 - HA GLU 90 far 0 85 0 - 7.3-9.4 QB GLN 59 - HA GLU 390 far 0 57 0 - 8.0-9.2 QB GLU 85 - HA GLU 90 far 0 89 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 7 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 0 89 0 - 7.9-8.7 QB GLU 114 - QB GLU 90 far 0 68 0 - 8.0-9.4 HB2 LEU 118 - QB GLU 90 far 0 85 0 - 8.7-10.3 QB GLN 59 - QB GLU 390 far 0 57 0 - 8.7-9.6 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.9-11.1 HG3 MET 83 - QB GLU 90 far 0 97 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.5-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.5-3.6 3.8=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 7.4-8.3 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 7 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.5-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 71 76 100 94 3.8-4.0 ~413=41, ~420=40...(7) HA PRO 112 - QB GLN 91 far 0 97 0 - 7.1-7.7 HA GLN 59 - QB GLN 91 far 0 93 0 - 7.7-9.3 HA ARG 46 - QB GLN 91 far 0 97 0 - 8.7-9.1 HA GLN 59 - QB GLN 391 far 0 93 0 - 9.1-9.7 HA GLN 105 - QB GLN 91 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HG LEU 87 - QB GLN 91 far 0 60 0 - 4.6-5.4 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.9-7.2 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.9-10.3 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 67 95 100 71 3.2-3.8 3744/3185=34, 685/1.8=26...(5) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.3-5.5 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.4-9.0 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 6.0-6.7 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.4-7.7 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 8.4-9.3 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.4-9.0 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.1-11.8 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 9.8-11.2 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 4 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.1 874=92, 2.1/881=82...(15) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 7.0-8.5 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 7.2-7.9 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.8-4.0 4.0=99, 2.1/881=87...(14) QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.2-6.6 HB3 LEU 96 - HA LEU 93 far 0 92 0 - 6.1-7.9 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 7.2-8.3 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 7.2-8.2 Violated in 3 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-2.7 881=100, 2.1/389=51...(17) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.7-3.0 3.0=100 HA2 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.8-5.7 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 5 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.6-8.8 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 8.9-11.1 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 9.6-11.7 HB3 GLU 60 - HB2 LEU 393 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-2.3 3.2=100 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.1-6.5 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 7.1-10.1 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 7.4-8.5 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 89 - HB2 LEU 93 far 0 87 0 - 5.8-9.3 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 QB ALA 95 - HA ALA 395 far 0 100 0 - 4.7-6.8 QG ARG 48 - HA ALA 95 far 0 99 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 0 100 0 - 4.7-6.8 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 0 71 0 - 5.6-6.0 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.4-9.8 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.7-10.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 8.5-9.6 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 4.2-4.2 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 5.7-6.4 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 9.5-10.9 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.6-6.7 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.6-5.6 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.6-7.6 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.3-7.0 HA PRO 98 - HB VAL 104 far 0 74 0 - 7.4-9.8 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.3-11.1 HA PHE 50 - HB3 PRO 98 far 0 83 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 3.2-5.6 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.7-7.2 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.5-9.0 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 7.6-8.0 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 8.6-11.3 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 9.6-12.1 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; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 10 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.7-6.1 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.9-7.9 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.8-6.9 HB3 PRO 58 - HA PHE 50 far 0 45 0 - 7.5-9.5 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 7.7-8.1 QB GLU 54 - HA GLU 399 far 0 63 0 - 8.3-9.8 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 9.1-10.3 HB2 GLN 101 - HA PHE 50 far 0 79 0 - 9.3-10.9 HB3 PRO 97 - HA PHE 50 far 0 79 0 - 9.8-10.8 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 2 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.6-3.3 1411=100, 243/3.6=39...(6) HG3 GLU 60 - HA PHE 50 far 0 72 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.0-4.3 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 6.7-7.3 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 4 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 7.7-9.4 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 9.1-17.9 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 44 87 63 81 2.6-4.4 3548=58, 1.8/3549=38...(5) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 5.8-8.2 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-2.4 3.2=94, 1674/3.0=37...(20) QD1 ILE 100 - HA ILE 100 far 0 83 0 - 3.7-3.8 QQG VAL 104 - HA ILE 100 far 0 63 0 - 4.2-5.7 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.1-5.4 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.1-3.3 3482=93, 1.8/424=82...(18) HB3 LEU 122 - HA ILE 100 far 0 99 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.4-2.6 2734=87, 1.8/423=67...(17) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 0.89: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.2-2.4 3.2=94, 3.2/424=37...(20) QD2 LEU 122 + HA ILE 100 OK 37 96 73 54 2.4-3.5 2.1/4005=39...(3) QD1 LEU 122 - HA ILE 100 far 5 97 5 - 3.1-3.9 ! QD1 ILE 100 - HA ILE 100 far 0 100 0 - 3.7-3.8 QQG VAL 104 - HA ILE 100 far 0 99 0 - 4.2-5.7 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 1 assignment used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 82 83 100 98 2.3-2.5 3.2=78, 2732/3.0=27...(16) HB3 LEU 96 + HB ILE 100 OK 75 83 100 91 2.3-2.6 3.2/3463=25, 3.2/3464=24...(17) QQG VAL 104 - HB ILE 100 far 0 63 0 - 4.2-5.4 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.3-2.5 631=85, 2732/3.0=32...(16) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 122 - HB ILE 100 far 0 97 0 - 3.9-4.7 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 4.2-4.8 QQG VAL 104 - HB ILE 100 far 0 99 0 - 4.2-5.4 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.9-2.9 3.0=100 HG3 GLN 101 + HA GLN 101 OK 99 100 100 99 2.5-2.6 4089=62, 1.8/656=59...(19) QB GLU 99 - HA GLN 101 far 0 97 0 - 7.2-7.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 8.6-8.8 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 9.5-10.2 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 3 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.4-2.5 656=97, 1.8/4089=68...(15) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.5-7.1 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 3.04 A increased from 2.86 A): 1 out of 3 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 3.0-3.0 3.0=100 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.5-6.8 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 3 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 55 - HA ALA 402 far 0 95 0 - 9.1-13.8 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 - QB ALA 102 far 6 85 8 - 2.6-3.1 HA PRO 98 - QB ALA 102 far 0 60 0 - 3.8-4.6 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.2-7.3 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 7.5-13.8 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.1-11.1 QB ARG 123 - HA ARG 103 far 0 78 0 - 8.7-10.0 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 6.1-11.5 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.6-7.7 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.6-7.5 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.6-9.5 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 9.5-10.6 HG LEU 118 - HA ARG 103 far 0 85 0 - 9.7-10.8 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 2.4-3.6 3552=99, 2.5/3544=74...(12) QD ARG 124 - HA ARG 103 far 0 76 0 - 9.4-13.6 HA LEU 73 - HA LEU 86 far 0 65 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.1-8.9 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 8.5-9.6 HA2 GLY 57 - HB2 ARG 403 far 0 68 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.82: * HG2 ARG 103 + HB2 ARG 103 OK 82 100 95 87 2.2-2.6 3.0=64, 3564/3.9=18...(10) HB2 LEU 122 - HB2 ARG 103 far 16 92 18 - 2.4-5.4 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 5.8-7.7 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.0-3.1 3.4=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 7.4-11.8 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 6.2-7.4 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.4-7.4 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.6-9.8 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.0-2.4 2.6=100 QD1 LEU 122 - HA VAL 104 poor 17 100 48 36 2.4-3.5 726/3.0=17, 3994/3572=13...(5) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 4.4-5.9 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 5.0-6.2 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-2.8 3.0=100 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.1-9.9 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 7.7-8.2 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.2 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 8.8-11.0 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 1 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 - HB VAL 104 poor 18 100 68 26 1.8-4.0 726/728=13, 452/3.0=6...(4) QG2 ILE 100 - HB VAL 104 far 0 63 0 - 3.1-5.9 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 3.9-6.7 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 6.0-8.6 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.3-7.9 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 8.2-8.5 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.3-8.5 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 9.3-9.9 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 6.4-7.9 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-2.2 1418=86, 1215/2.9=38...(9) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.0-5.8 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.4-3.6 QA GLY 127 - QB GLN 105 far 0 99 0 - 5.4-13.8 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 105 + QB GLN 105 OK 100 100 - 100 Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 4.5-5.7 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 2 out of 9 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.4-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 66 84 100 79 2.3-2.9 3.0/2349=28, 2330=27...(7) QB GLN 107 - HA ARG 108 far 0 61 0 - 3.7-4.2 HB VAL 88 - HA ALA 61 far 0 67 0 - 6.2-9.4 QG GLU 125 - HA GLN 107 far 0 100 0 - 6.4-12.0 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.7-7.5 HB VAL 119 - HA ALA 361 far 0 54 0 - 7.5-9.9 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.9-8.6 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 7.9-18.0 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-2.6 3.5=100 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.0-6.1 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 5.8-7.2 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.0-8.8 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.4-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 10 96 10 - 3.7-4.2 HA LEU 122 - QB GLN 107 far 0 89 0 - 5.7-6.8 HA ARG 123 - QB GLN 107 far 0 100 0 - 9.5-10.3 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.1-9.7 HB VAL 104 - HA PRO 109 far 0 71 0 - 7.1-9.7 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.93 A increased from 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-3.9 3.8=100 QB GLU 114 + HA PRO 109 OK 51 99 53 98 3.3-4.3 3856=78, 2.5/3867=50...(6) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 5.6-6.9 QB GLN 105 - HA PRO 109 far 0 97 0 - 9.6-10.9 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 3.01 A increased from 2.54 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.0 2.3=100 QB GLU 114 - HB2 PRO 109 far 0 99 0 - 3.5-4.0 HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.0-5.0 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 8.3-9.4 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 8.7-10.0 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 4.8-5.8 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.5-5.7 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.6-7.1 QB GLN 59 - HA PRO 412 far 0 96 0 - 5.8-7.0 QB GLU 85 - HA PRO 112 far 0 71 0 - 7.0-7.6 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 8.0-10.1 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 8.7-9.6 QB GLU 85 - HA PRO 412 far 0 71 0 - 9.2-10.7 QB GLN 59 - HA PRO 112 far 0 96 0 - 9.5-10.7 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HG2 PRO 112 - HA PRO 412 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 6.5-7.3 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.9-7.1 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 7.6-8.3 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 8.2-9.6 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 8.6-9.3 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 8.7-9.6 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.9-8.1 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 9 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 7.1-8.1 HG LEU 68 - HA ARG 66 far 0 37 0 - 7.2-8.7 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.7-8.2 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 7.9-10.1 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 8.0-8.6 HB2 GLU 81 - HA GLU 413 far 0 100 0 - 8.7-11.8 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.3-9.8 HG LEU 93 - HA GLU 113 far 0 83 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.8-3.4 1431=85, 1.8/1429=63...(12) HG3 GLU 113 - HA ARG 366 far 0 58 0 - 4.5-5.7 HB2 MET 83 - HA ARG 66 far 0 57 0 - 6.8-7.3 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 7.0-7.1 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 8.9-10.7 HG3 GLU 67 - HA GLU 413 far 0 57 0 - 9.8-10.5 Violated in 3 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.1-2.5 1429=100, 1.8/491=81...(18) HG2 GLU 113 - HA ARG 366 far 0 58 0 - 5.3-6.6 HG3 GLN 64 - HA GLU 413 far 0 89 0 - 7.5-9.2 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 7.9-10.3 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.8-9.9 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 9.1-10.0 HG3 GLN 59 - HA GLU 113 far 0 90 0 - 9.2-10.6 QB GLU 90 - HA ARG 66 far 0 56 0 - 9.3-10.7 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.4-6.6 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.6-5.9 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 5.7-6.7 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.8-6.1 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 7.1-8.1 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 7.9-10.1 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 8.4-11.3 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.7-9.5 HA GLU 113 - HB2 GLU 381 far 0 67 0 - 8.7-11.8 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 9.5-10.6 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 9.6-12.1 HA LYS 80 - HB2 GLU 413 far 0 99 0 - 9.6-10.8 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.7-11.0 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 5 assignments used, quality = 0.94: * HG3 GLU 113 + HB2 GLU 113 OK 92 100 95 96 2.2-3.0 3851=86, 491/3.0=36...(7) HG3 GLU 81 + HB2 GLU 81 OK 30 66 48 96 2.3-3.0 3.0=83, 1375/3.0=27...(9) HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 5.8-8.9 HG3 GLU 81 - HB2 GLU 413 far 0 100 0 - 8.2-11.0 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.6-2.9 3.0=100 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 3.4-7.5 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 7.0-9.6 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 8.8-12.5 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.23 A): 1 out of 13 assignments used, quality = 0.97: * HG3 GLU 114 + HA GLU 114 OK 97 100 100 97 2.9-3.1 1446=80, 1.8/504=50...(7) HG2 PRO 58 - HA TYR 52 far 0 65 0 - 5.8-6.7 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 6.2-7.6 QG GLU 54 - HA TYR 52 far 0 67 0 - 7.4-8.4 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.8-8.5 HB VAL 119 - HA TYR 352 far 0 69 0 - 7.9-8.4 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 7.9-8.4 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.4-11.0 QG GLU 54 - HA TYR 352 far 0 67 0 - 8.4-10.8 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.8-9.8 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 9.5-10.4 HG3 GLU 67 - HA GLU 414 far 0 90 0 - 9.9-10.8 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 13 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.3-2.3 2.5=100 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 4.9-5.3 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.7-7.7 QB GLU 67 - HA GLU 414 far 0 99 0 - 6.8-7.5 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.9-7.9 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.5-7.9 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.7-7.9 QB GLN 59 - HA TYR 352 far 0 68 0 - 7.7-8.8 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.3-9.1 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 8.7-9.4 QB GLN 59 - HA GLU 414 far 0 100 0 - 8.9-9.7 QG GLU 90 - HA GLU 114 far 0 68 0 - 9.2-12.0 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.96 A increased from 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.9-3.9 1.8/502=92, 1444=91...(7) HB2 PRO 58 - HA TYR 52 far 0 68 0 - 5.4-6.3 HG2 GLU 60 - HA TYR 52 far 0 56 0 - 6.1-7.6 HG2 GLU 60 - HA GLU 414 far 0 90 0 - 7.1-9.0 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 7.6-9.6 HG2 GLU 67 - HA GLU 414 far 0 90 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.3 2.5=100 HA ALA 63 - QB GLU 414 far 0 93 0 - 5.7-6.6 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 5 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.4-2.5 2.5=100 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.6-7.3 QB GLN 107 - QB GLU 114 far 0 60 0 - 6.8-7.3 HB VAL 119 - QB GLU 114 far 0 100 0 - 9.0-11.2 HG3 GLU 85 - QB GLU 414 far 0 97 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.1 2.5=100 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 8.4-10.2 HG2 GLU 81 - QB GLU 414 far 0 65 0 - 8.9-13.8 HG2 GLU 85 - QB GLU 414 far 0 100 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.8-3.9 HG LEU 62 - HA ALA 416 far 0 88 0 - 5.8-6.6 HG LEU 62 - HA ALA 415 far 0 96 0 - 7.7-9.9 HG LEU 62 - HA ALA 116 far 0 88 0 - 9.2-10.9 QB ALA 55 - HA ALA 416 far 0 56 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 89 - QB ALA 115 far 0 100 0 - 3.3-3.8 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.8-3.9 HA GLN 59 - QB ALA 415 far 0 85 0 - 6.8-7.6 HA GLN 59 - QB ALA 115 far 0 85 0 - 8.3-9.0 QA GLY 106 - QB ALA 115 far 0 92 0 - 8.7-9.4 HA LEU 65 - QB ALA 115 far 0 85 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.0-6.6 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.0-7.3 HA LEU 89 - QB ALA 416 far 0 97 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 417 lone 4 65 63 11 2.5-3.2 1296/2.9=11 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 9.2-11.3 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 117 - QB ALA 363 far 10 64 15 - 2.5-3.2 HA GLU 60 - QB ALA 63 far 0 49 0 - 3.0-3.7 HA GLU 60 - QB ALA 417 far 0 87 0 - 5.0-5.5 HA GLU 67 - QB ALA 63 far 0 31 0 - 5.6-6.5 HA GLU 67 - QB ALA 417 far 0 60 0 - 7.1-7.8 HA THR 56 - QB ALA 63 far 0 57 0 - 7.7-8.6 HA THR 56 - QB ALA 417 far 0 96 0 - 7.8-8.9 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 7 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 7.2-7.7 QB GLN 59 - HA LEU 418 far 0 97 0 - 8.0-9.1 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 8.0-8.6 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 8.3-8.8 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.1-10.0 QG GLU 90 - HA LEU 118 far 0 85 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.4-3.6 2.1/887=88, 888=81...(9) HG LEU 122 - HA LEU 118 far 0 100 0 - 4.7-5.0 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 5.5-10.7 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.3-8.2 HB2 LEU 93 - HA LEU 118 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 1.9-2.2 887=89, 2.1/528=45...(9) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 3.5-3.9 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 1.9-2.2 887=100, 2.1/528=45...(9) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 3.5-3.9 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 6.1-7.4 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 7.3-9.2 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 122 - HB2 LEU 118 far 0 100 0 - 5.1-5.7 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 6.0-8.5 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 6.3-8.7 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 7.5-12.9 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.6 3.2=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.3-3.2 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 4.0-5.7 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.3-3.2 3.2=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.2-2.6 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 4.0-5.7 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.7-6.8 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.9-8.5 HA2 GLY 57 - HB3 LEU 418 far 0 90 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 6.1-6.9 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 7.0-7.8 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 7.1-9.0 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.2-8.2 QG GLU 90 - HB3 LEU 118 far 0 85 0 - 7.8-11.1 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HB3 LEU 118 far 0 100 0 - 4.9-5.4 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.3-7.7 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.0-11.5 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.2-8.4 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.4-9.4 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 6 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-2.4 3.2=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.4-3.2 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 4.1-5.6 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 9 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-2.4 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 4.1-5.6 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 5.8-6.8 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.2-7.0 QG GLU 54 - HA VAL 419 far 0 99 0 - 8.1-10.9 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 8.4-9.3 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 8.7-10.8 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 8.9-11.3 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.5-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.0 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 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 65 - HB VAL 419 far 0 99 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.5-2.6 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLN 64 - HA ASP 420 far 0 99 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.5-2.6 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 64 - HB2 ASP 420 far 0 99 0 - 4.9-6.0 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 3.0-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.3-2.5 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.1-6.4 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.3-7.0 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 3.6-3.7 897=85, 1324/3.0=73...(17) HB3 ARG 103 - HA LEU 122 far 9 87 10 - 3.7-6.3 HB3 GLU 125 - HA LEU 122 lone 0 100 43 0 2.1-5.7 HG LEU 118 - HA LEU 122 far 0 100 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 122 - HA LEU 122 far 0 100 0 - 3.4-3.7 ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 4.0-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 4.5-6.0 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 8.2-9.0 Violated in 20 structures by 0.49 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 0 out of 4 assignments used, quality = 0.00: ! QD2 LEU 122 - HA LEU 122 far 0 100 0 - 3.4-3.7 QD1 LEU 122 - HA LEU 122 far 0 100 0 - 4.0-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 4.5-6.0 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 8.2-9.0 Violated in 20 structures by 0.49 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 2.3-2.5 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 5.6-5.7 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 6.2-7.4 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 9.7-10.5 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 6 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 39 87 55 81 2.4-4.9 4000/1.8=22, 3556/3.2=18...(12) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.5-7.8 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.1-7.5 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.5-9.6 HB2 LEU 93 - HB2 LEU 122 far 0 100 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.2=94, 4010/1.8=68...(13) * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.2=94, 4013/1.8=73...(14) QQG VAL 104 - HB2 LEU 122 poor 11 100 33 35 2.8-4.3 3585/3986=19, 3.3/1885=7...(7) QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.2=94, 4010/1.8=68...(13) QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.2=94, 4013/1.8=72...(14) QQG VAL 104 - HB2 LEU 122 poor 11 100 33 35 2.8-4.3 3585/3986=19, 3.3/1885=7...(7) QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.54 A increased from 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.1-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.5-4.3 1247=100, 4051/3.0=89...(6) QD ARG 103 - HA ARG 124 far 0 76 0 - 6.2-8.8 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-2.8 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 6.1-11.0 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.4=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-3.3 3.4=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 7.5-9.9 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 7.7-12.1 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 0 99 0 - 4.2-5.8 QB GLN 107 - HA PRO 126 far 0 95 0 - 8.4-15.2 QG GLU 99 - HA PRO 126 far 0 68 0 - 8.6-16.8 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 3 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 4.1-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.1-7.7 HA VAL 104 - HA PRO 126 far 0 71 0 - 8.2-14.7 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 7 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 5.6-6.7 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 6.8-7.9 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 9.1-17.9 HG LEU 68 - HB VAL 88 far 0 54 0 - 9.6-12.6 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.23 A increased from 3.76 A): 1 out of 10 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 4.0-4.0 3.0=100 QA GLY 128 - HB2 PRO 126 far 2 90 3 - 4.2-7.3 HD3 PRO 112 - HB VAL 88 far 0 80 0 - 4.9-7.2 HA ARG 66 - HB VAL 88 far 0 68 0 - 5.3-6.5 HA GLU 113 - HB VAL 388 far 0 64 0 - 6.4-8.3 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.8-8.5 HA ARG 48 - HB VAL 88 far 0 86 0 - 8.6-10.4 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 9.5-16.1 HA GLU 113 - HB VAL 88 far 0 64 0 - 9.6-10.6 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 1 out of 9 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 5.7-7.6 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.8-6.7 HG2 PRO 58 - QG1 VAL 419 far 0 98 0 - 6.1-7.9 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.9-7.6 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.2-9.5 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 7.6-8.0 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 8.7-9.4 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 3.5-4.8 HG2 ARG 123 - QG2 ILE 100 far 0 99 0 - 3.6-5.5 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 7.2-8.9 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.4-2.5 3.0=100 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.8-7.4 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 6.8-9.1 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 4.8-6.4 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 5.3-7.5 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.3-2.5 3.2=92, 3.0/2732=37...(17) HG2 ARG 123 - QD1 ILE 100 far 0 99 0 - 4.2-6.2 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.7-6.9 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 6.1-7.2 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 8.8-10.6 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 9.3-11.6 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 6 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.5-3.1 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 6.2-6.9 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.3-9.2 QG1 VAL 88 - HA VAL 388 far 0 100 0 - 9.1-10.0 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 CYS 49 - HA HIS 51 far 2 98 3 - 5.6-7.3 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.4-2.5 434=97, 4089/1.8=68...(15) HA GLN 101 - QG GLN 105 far 0 71 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.2-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.1-6.3 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.0-7.8 Violated in 4 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.99: * HA VAL 77 + QG1 VAL 77 OK 99 100 100 99 2.1-2.4 264=96, 3.0/2763=36...(9) HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.2-8.2 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 8.3-9.8 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 9.4-10.0 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 2.1-2.8 3.2=96, 2.9/1121=48...(9) 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 3 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.5-3.1 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 8.4-10.8 HA VAL 88 - QG1 VAL 388 far 0 100 0 - 9.1-10.0 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 10 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.0-2.4 2.6=100 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 4.8-6.2 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 6.4-8.3 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 7.2-8.1 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 7.7-9.1 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.0-11.5 HA GLU 113 - QQG VAL 104 far 0 100 0 - 8.5-9.2 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 8.9-10.0 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 9.8-11.4 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 9 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.4 3.0=100 HA PRO 112 + HB3 PHE 92 OK 50 95 100 53 3.6-4.0 385/1.8=30, ~152=20, ~144=15 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.6 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 6.0-6.2 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.1-7.9 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 9.1-9.8 HA PHE 92 - HB3 PHE 392 far 0 100 0 - 9.2-10.3 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 9.4-10.0 HA PRO 112 - HB3 PHE 392 far 0 95 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-2.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.8-3.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 7.2-7.8 QB GLN 91 - HA MET 83 far 0 81 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.98: * HA THR 56 + QG2 THR 56 OK 98 100 100 98 2.6-2.8 111=81, 110/2.1=55...(10) HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.6-5.2 HA ALA 117 - QG2 THR 356 far 0 96 0 - 5.7-7.1 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.6-4.6 285=100, 741/2.5=78...(16) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 5.0-9.8 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 6.2-10.4 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 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 7.3-8.6 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.95: * HG3 LYS 80 + HA LYS 80 OK 95 100 95 100 2.1-4.0 1.8/283=74, 4.2=71...(9) Violated in 1 structures by 0.01 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-4.9 1.8/285=82, 2.5/741=80...(14) Violated in 1 structures by 0.00 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-4.0 4.2=100 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 6.1-7.6 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.1-7.7 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.6 4.2=100 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 5.0-8.1 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 5.1-8.8 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 4 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 6.1-7.8 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 6.2-8.2 HA GLU 113 - HB3 LYS 380 far 0 99 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-2.7 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.7-7.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.8-7.9 HA GLU 113 - HB2 LYS 380 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 3.1-4.3 4.5=87, 730/2.5=80...(18) HA ARG 66 - QD LYS 80 far 0 97 0 - 6.0-8.2 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.3-8.3 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 3 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.6-4.9 731=100, 285/1.8=93...(14) HA LEU 84 - HE3 LYS 80 far 0 65 0 - 6.7-10.0 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 7.7-10.4 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 5 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.9 3.0=100 HG LEU 62 + HA LEU 62 OK 33 82 40 100 2.6-3.7 3.7=75, 2.1/779=61...(17) HG LEU 62 - HA LEU 362 far 0 82 0 - 6.5-8.4 QB ALA 115 - HA LEU 362 far 0 71 0 - 7.0-7.8 QB ALA 115 - HA LEU 62 far 0 71 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 3.0-3.0 3.0=100 QB ARG 48 - HA LEU 45 far 3 65 5 - 3.4-4.1 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.0-6.7 HB2 LEU 62 - HA LEU 362 far 0 82 0 - 8.6-9.9 HG LEU 89 - HA LEU 62 far 0 54 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.7 2.1/764=85, 758=77...(18) QG ARG 66 - HA LEU 62 far 0 54 0 - 4.2-5.0 QG ARG 48 - HA LEU 45 far 0 100 0 - 5.2-6.2 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.5 QB ALA 95 - HA LEU 62 far 0 82 0 - 6.7-8.3 QB ALA 95 - HA LEU 362 far 0 82 0 - 7.8-8.7 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.7-11.0 Violated in 1 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.01 A increased from 3.78 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.1-4.0 4.0=98, 2.1/764=94...(15) QD1 LEU 89 - HA LEU 62 far 0 82 0 - 8.1-9.6 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 8.6-9.9 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 8.9-10.7 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 9.8-11.0 Violated in 1 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-2.8 764=100, 2.1/748=51...(17) QD1 LEU 65 + HA LEU 62 OK 47 54 100 87 1.8-2.6 2368=26, 2361/779=23...(12) QD1 LEU 87 - HA LEU 62 far 0 78 0 - 5.2-5.9 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 7.6-8.6 QD1 LEU 65 - HA LEU 362 far 0 54 0 - 8.4-9.4 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 8.9-9.5 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 9.1-9.9 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 9.2-10.2 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 5 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.8-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 3.0-3.0 3.0=100 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 7.0-8.8 HA LEU 62 - HB2 LEU 362 far 0 86 0 - 8.6-9.9 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.2-3.7 748=100, 764/2.1=92...(18) HA LYS 80 - QG ARG 74 far 0 32 0 - 7.6-8.2 HA LEU 84 - QG ARG 74 far 0 60 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 4.18 A increased from 3.72 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-4.0 4.0=100 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 7.0-8.2 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 7.6-9.7 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 8.1-9.6 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 9.2-11.3 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 9.7-11.8 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 9 assignments used, quality = 0.98: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 1.9-2.8 750=54, 748/2.1=43...(17) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 5.8-7.5 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 8.5-9.6 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 8.7-9.9 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 8.8-9.8 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 8.9-11.7 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 8.9-9.5 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 9.2-10.2 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.5-2.7 3.0=100 HA GLU 113 + HB3 LEU 362 OK 87 89 100 98 1.8-2.3 8156/3.1=51, 3837/3.1=37...(12) HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 6.3-6.9 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 6.9-8.0 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 8.4-10.3 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.8-9.9 HA LEU 62 - HB3 LEU 362 far 0 100 0 - 9.0-10.0 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 9.6-10.9 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.8-12.5 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 2.6-3.2 3.2=100 QD1 LEU 62 - HB3 LEU 362 far 0 100 0 - 5.3-6.0 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 12 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.6-3.7 3.7=100 HA GLU 113 + HG LEU 362 OK 53 89 60 100 3.8-5.1 8156/2.1=75, 3837/2.1=55...(10) HD3 PRO 112 - HG LEU 362 far 0 71 0 - 5.8-8.2 HA LEU 62 - HG LEU 362 far 0 100 0 - 6.5-8.4 HA LEU 93 - HG LEU 362 far 0 60 0 - 7.3-9.9 HD3 PRO 112 - HG LEU 62 far 0 71 0 - 8.1-9.8 HA ARG 66 - HG LEU 62 far 0 85 0 - 8.5-9.9 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 8.7-12.5 HA LEU 93 - HG LEU 62 far 0 60 0 - 9.0-12.0 HA GLU 113 - HG LEU 62 far 0 89 0 - 9.0-9.6 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.7-11.2 HA2 GLY 94 - HG LEU 362 far 0 73 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 4.07 A increased from 3.62 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.5-3.9 4.0=100 HA GLU 113 + QD1 LEU 362 OK 35 89 40 100 3.8-5.0 8156/2.1=66...(13) HA LEU 62 - QD1 LEU 362 far 0 100 0 - 5.1-6.0 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 5.1-7.0 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 6.3-7.3 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 6.4-9.1 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 6.4-9.0 HA GLU 113 - QD1 LEU 62 far 0 89 0 - 7.0-7.7 HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 7.1-8.2 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 7.6-10.1 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 7.9-8.6 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 8.0-9.2 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 8.9-9.7 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.0-10.0 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.7 147=73, 8202/8196=41...(24) HA GLU 113 - QD2 LEU 362 far 0 89 0 - 3.4-3.8 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 5.1-5.9 HA LEU 62 - QD2 LEU 362 far 0 100 0 - 5.7-6.6 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 5.7-6.5 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 6.3-6.7 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.0-7.6 HA GLU 113 - QD2 LEU 62 far 0 89 0 - 7.1-7.5 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 7.9-9.7 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 8.0-9.1 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 8.1-9.3 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 9.2-10.7 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 9.8-10.5 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 9.9-11.4 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 11 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 3.1-3.2 3.2=100 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.2-6.0 HB2 LEU 62 - QD2 LEU 362 far 0 100 0 - 5.7-6.2 HG LEU 89 - QD2 LEU 62 far 0 81 0 - 7.5-8.7 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 8.0-8.8 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 8.3-9.0 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.8-10.2 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.3-9.9 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 9.9-10.9 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.9-10.5 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.8-3.6 4.3=100 HA LEU 89 - HG LEU 65 far 0 87 0 - 6.1-8.1 HA ALA 116 - HG LEU 365 far 0 99 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 7.4-11.1 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 7 assignments used, quality = 0.97: * HA LEU 65 + QD1 LEU 65 OK 97 100 98 100 3.7-3.9 4.1=81, 793/2.1=80...(14) HA LEU 89 - QD1 LEU 65 far 0 87 0 - 4.3-4.9 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 7.1-8.0 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 8.1-8.7 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.7-9.5 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 8.9-9.8 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 10.0-11.1 Violated in 3 structures by 0.01 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.3 168=87, 792/2.1=56...(15) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 6.3-7.3 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.6-8.5 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 9.4-10.2 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.6-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 far 0 83 0 - 5.2-7.2 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.7-3.6 194=100, 809/2.1=88...(11) HA ALA 43 - QG PRO 38 far 0 81 0 - 4.2-7.6 HA2 GLY 39 - QG PRO 38 far 0 99 0 - 4.5-4.9 HA ALA 42 - QG PRO 38 far 0 97 0 - 4.8-6.5 HA ALA 43 - HG LEU 68 far 0 83 0 - 5.1-7.8 HA LEU 68 - QG PRO 38 far 0 99 0 - 8.3-11.6 HA ALA 42 - HG LEU 68 far 0 99 0 - 9.6-12.4 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 2.9-3.9 4.1=96, 809/2.1=94...(11) HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.1-6.7 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.8-10.5 HA GLU 114 - QD1 LEU 368 far 0 83 0 - 9.3-11.2 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.9-10.9 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 1.8-2.4 196=73, 194/2.1=41...(12) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 3.8-4.6 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.7-8.6 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.51 A): 2 out of 3 assignments used, quality = 0.94: * HA LEU 84 + HG LEU 84 OK 93 100 93 100 2.7-3.6 317=100, 2.5/321=83...(9) HA LYS 80 + HG LEU 84 OK 23 65 50 69 2.0-5.1 2861/2.1=30, ~2860=22...(5) HA LEU 62 - HG LEU 84 far 0 87 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 3 assignments used, quality = 0.98: * HA LEU 84 + QD1 LEU 84 OK 97 100 100 97 1.8-2.1 318=52, 317/2.1=47...(12) HA LYS 80 + QD1 LEU 84 OK 39 65 75 79 2.0-3.1 3.0/2860=23, 2861=20...(10) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.6-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 3.05 A increased from 2.87 A): 1 out of 5 assignments used, quality = 0.82: * HA LEU 86 + QD2 LEU 86 OK 82 100 83 100 2.3-3.5 339=95, 337/2.1=36...(11) HA ARG 103 - QD2 LEU 122 far 0 75 0 - 4.4-5.9 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 5.8-6.1 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 6.3-7.4 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.7-8.8 Violated in 6 structures by 0.15 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.84 A increased from 3.61 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.6-3.7 827/2.1=86, 337=77...(12) HA ARG 103 + HG2 ARG 103 OK 59 62 95 100 3.6-4.0 3544/1.8=81, 4.2=78...(12) HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 5.2-8.4 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.7-8.4 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.7-9.3 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 7.8-10.0 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.2-11.4 HA2 GLY 57 - HG2 ARG 403 far 0 50 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-2.5 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-2.4 3.2=100 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 5.0-6.0 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.4-6.8 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 6.2-6.7 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.4-2.5 3.0=100 QB GLN 91 - HA LEU 87 far 0 100 0 - 4.4-5.3 HB3 MET 83 - HA LEU 87 far 0 68 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.5-4.3 4.2=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.3-3.9 3.9=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.95 A increased from 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + QD2 LEU 87 OK 100 100 100 100 3.4-3.9 3.9=100 HA GLU 41 - QD2 LEU 87 far 0 60 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-2.3 3.0=100 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 5.6-6.6 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 7.4-8.9 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.5-3.2 3.2=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.5-2.9 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 4.9-6.9 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; 3.48 A increased from 2.93 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.8-3.4 365=100, 3.0/3184=63...(7) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.0-5.1 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.5-7.8 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 8.1-11.2 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 8.5-9.6 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 9.3-10.0 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 9.5-10.5 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 4.31 A increased from 3.63 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.5-4.1 4.1=100 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 6.5-7.4 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 7.0-9.1 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 7.4-9.0 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.0-10.1 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.7-9.8 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 3.7-4.2 4.3=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.4-8.1 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.3-12.0 HA ALA 116 - HG LEU 89 far 0 97 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.6-6.3 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 6.3-7.0 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.7-7.5 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.4-9.2 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 8.6-9.5 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-2.9 3.0=100 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.5-5.9 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.5-3.1 389=100, 881/2.1=85...(15) HA2 GLY 94 - HG LEU 93 far 0 100 0 - 6.2-7.2 HA LEU 84 - QG PRO 75 far 0 92 0 - 7.8-8.6 HA LEU 62 - HG LEU 93 far 0 60 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-2.9 3.0=100 HG LEU 62 - HA LEU 393 far 0 73 0 - 7.3-9.9 HG LEU 62 - HA LEU 93 far 0 73 0 - 9.0-12.0 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.6-11.0 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; 4.17 A increased from 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.8-4.0 4.0=100 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 6.1-6.5 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 9.6-11.8 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 9.7-11.3 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 4 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-2.7 391=97, 389/2.1=50...(17) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 6.0-6.7 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 8.6-9.9 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.5-3.9 4.1=98, 887/2.1=96...(10) HA ARG 103 - QD1 LEU 118 far 0 97 0 - 6.8-7.7 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.97: * HA LEU 118 + QD2 LEU 118 OK 97 100 100 97 1.9-2.2 530=78, 528/2.1=37...(9) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.6-8.8 HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.4-3.6 528=100, 887/2.1=94...(9) HA ARG 103 - HG LEU 118 far 0 97 0 - 9.7-10.8 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 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.4-3.2 3.2=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.4-2.5 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.4-4.8 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 3.6-3.7 563=100, 3.0/1324=79...(17) HA ARG 123 - HG LEU 122 far 0 90 0 - 4.1-4.9 HB THR 56 - HG LEU 422 far 0 83 0 - 8.0-10.1 HA GLN 107 - HG LEU 122 far 0 89 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 9.0-9.8 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 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.2 3.0=100 HD2 PRO 58 - HB3 LEU 396 far 4 71 5 - 4.5-6.9 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.7-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-2.4 3.2=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 7.6-9.3 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 9.2-9.7 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 9.4-11.0 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 3.1-3.2 3.2=100 QD2 LEU 96 - HB2 LEU 396 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.9-2.9 3.0=100 HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 6.2-8.4 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.2 3.0=100 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 4.5-4.9 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 3.3-4.0 4.3=100 QB ALA 61 - HA LEU 96 far 0 85 0 - 6.7-8.0 QB ALA 61 - HA LEU 396 far 0 85 0 - 9.5-10.8 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 1 assignment used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 3.3-4.0 4.3=100 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 5.2-7.3 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.4-4.1 4.1=100 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 5.4-6.8 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 6.6-8.5 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 7.6-8.6 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 9.7-10.5 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): 2 out of 5 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 2.3-3.0 3312=66, 3.0/1189=44...(15) HD2 PRO 58 + QD2 LEU 396 OK 54 71 90 84 2.7-4.4 1.8/1751=60, ~8242=21...(9) HD2 PRO 58 - QD2 LEU 96 far 0 71 0 - 4.6-6.3 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 7.6-8.7 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 0 100 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 4.0-4.1 4.1=99, 3.0/4014=86...(16) HA ARG 123 - QD1 LEU 122 far 0 90 0 - 5.0-5.5 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 6.2-7.5 HB THR 56 - QD1 LEU 422 far 0 83 0 - 7.6-9.4 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.8-8.9 Violated in 2 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.93 A increased from 2.75 A): 1 out of 7 assignments used, quality = 0.81: HA ARG 123 + QD2 LEU 122 OK 81 90 100 89 2.3-2.9 2.9/1302=35...(10) ! HA LEU 122 - QD2 LEU 122 far 0 100 0 - 3.4-3.7 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 5.3-6.8 HB THR 56 - QD2 LEU 422 far 0 83 0 - 6.3-9.2 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.5-9.5 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 7.9-8.9 HA ARG 108 - QD2 LEU 86 far 0 77 0 - 9.1-10.8 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 5 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 7.6-10.4 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 8.3-9.4 HD3 PRO 58 - HA2 GLY 94 far 0 65 0 - 9.4-9.8 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.7-4.9 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * 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 5 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 4.9-6.2 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 6.6-7.6 HA2 GLY 57 - HA3 GLY 357 far 0 100 0 - 7.5-11.4 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 57 - HA2 GLY 357 far 0 100 0 - 7.5-11.4 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 7.0-7.5 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100 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 7 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 81 97 100 83 3.0-3.8 3.7/42=81, 2142/2.3=10 HA LEU 96 + HA PRO 58 OK 34 71 50 97 4.9-6.0 3345/2.3=65, ~8254=57...(6) HD2 PRO 58 - HA PRO 358 far 0 100 0 - 6.4-6.7 HA LEU 96 - HA PRO 358 far 0 71 0 - 7.5-9.4 HA GLN 64 - HA PRO 58 far 0 60 0 - 9.8-10.7 HA TYR 52 - HA PRO 358 far 0 97 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 1 out of 9 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 58 - HA PRO 358 far 0 100 0 - 5.3-6.1 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 5.9-7.2 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 6.5-7.7 HA GLU 54 - HA PRO 58 far 0 90 0 - 7.5-8.8 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 8.9-11.0 HA GLU 54 - HA PRO 358 far 0 90 0 - 9.4-10.8 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 9.8-10.9 HA ARG 48 - HA PRO 58 far 0 85 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 12 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 HD3 PRO 58 - HG3 PRO 358 far 10 100 10 - 1.9-5.2 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 6.0-9.0 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.8-8.9 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.2-7.3 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 7.4-10.0 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 7.8-8.6 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 8.5-9.4 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 8.5-9.1 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 8.9-22.2 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 9.4-9.9 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 7 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 HD2 PRO 58 - HG3 PRO 358 far 10 100 10 - 3.4-4.9 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 4.1-7.2 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 5.9-6.9 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.2-7.0 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 6.8-7.6 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.7-8.7 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 58 + HG3 PRO 358 OK 88 100 90 98 4.1-4.8 118=35, ~126=29, ~122=28...(15) 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 2.3-2.3 2.3=100 HG2 PRO 58 + HD2 PRO 358 OK 99 100 100 99 3.1-3.6 2158=49, 126/3.0=31...(22) QG GLU 54 - HD2 PRO 58 far 0 100 0 - 4.9-7.3 HB VAL 119 - HD2 PRO 358 far 0 98 0 - 5.5-7.3 QG GLU 54 - HD2 PRO 358 far 0 100 0 - 7.1-8.6 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 7.6-10.2 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 8.7-11.6 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 10 100 10 - 3.4-4.9 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 0 100 0 - 6.2-6.6 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 QD ARG 74 - HA PRO 75 far 0 89 0 - 6.5-7.3 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 4.21 A increased from 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 1 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 - HD3 PRO 75 far 0 99 0 - 4.2-4.7 QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.6-5.8 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 8.3-9.0 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 far 0 92 0 - 4.9-6.1 HG LEU 89 - HA PRO 109 far 0 89 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 - HA PRO 112 far 0 99 0 - 4.7-4.8 HA LEU 62 - HA PRO 412 far 0 71 0 - 6.6-7.0 HA LEU 62 - HA PRO 112 far 0 71 0 - 7.9-8.5 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.5-5.8 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.1-6.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 6.7-7.2 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 7.0-8.8 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.0-7.6 QB ALA 61 - HA PRO 412 far 0 92 0 - 7.7-8.2 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG LEU 87 - HA PRO 112 far 0 95 0 - 9.3-11.5 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.8-10.8 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 5.0-5.9 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 6.5-7.9 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 6.8-7.8 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 7.0-7.2 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.4-8.9 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 7.8-9.2 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA PHE 92 - HB3 PRO 112 far 0 95 0 - 5.7-6.5 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.8-6.9 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 8.1-8.9 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 8.6-9.6 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 8.8-9.3 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 9.2-10.2 HA PHE 92 - HB3 PRO 412 far 0 95 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 6.3-6.5 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.9-8.8 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 8.4-9.3 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 4.07 A increased from 3.83 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.5-5.7 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 8.6-9.3 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 9.7-10.6 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 9.8-11.5 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 9.8-10.5 HA GLN 82 - HG3 PRO 412 far 0 65 0 - 9.9-12.0 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 5.3-12.0 QB ARG 123 - HA PRO 126 far 0 99 0 - 6.9-9.1 HB VAL 104 - HA PRO 126 far 0 90 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.2 QB GLU 99 - HA PRO 126 far 0 78 0 - 7.6-16.7 QB GLN 105 - HA PRO 126 far 0 65 0 - 9.7-16.0 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 4 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 4.0-4.9 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 5.3-6.5 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 0 90 0 - 4.4-7.6 HA VAL 104 - QG PRO 126 far 0 71 0 - 8.9-13.8 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 7 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.5-5.7 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 5.7-7.0 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 6.3-7.4 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 8.2-8.4 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 8.9-9.2 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 9.3-10.0 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 4 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.1-7.1 QA GLY 128 - HA PRO 98 far 0 100 0 - 8.6-19.8 HA ARG 48 - HA PRO 98 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.1-6.8 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.8 QB GLN 59 - HA PRO 398 far 0 99 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.4-9.8 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.7-10.6 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 8.5-9.6 QB GLU 54 - HA PRO 398 far 0 60 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 4.2-6.5 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 4.9-7.3 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 6.2-6.2 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 8.8-10.1 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 9.1-19.4 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 9.9-11.1 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 3 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 50 - HD2 PRO 97 far 0 76 0 - 8.8-9.5 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.5-2.5 3.8=100 HA GLU 54 - HA PRO 397 far 0 95 0 - 8.0-10.1 HD3 PRO 58 - HA PRO 397 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 7.1-8.1 QD ARG 103 - HA PRO 97 far 0 99 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 99 - HA PRO 97 far 17 97 18 - 5.4-6.2 HG3 GLN 101 - HA PRO 97 far 9 87 10 - 5.3-6.2 HB2 GLN 101 - HA PRO 97 lone 1 78 100 1 4.8-5.1 QB GLU 54 - HA PRO 397 far 0 89 0 - 7.9-9.8 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 5 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.7-4.8 2.3/3447=100...(5) HB3 PRO 58 - HA PRO 97 far 0 71 0 - 7.2-7.7 QB GLN 59 - HA PRO 397 far 0 97 0 - 8.7-9.8 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.4-10.3 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 6 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 QG GLU 54 - HA PRO 397 far 0 83 0 - 5.9-9.4 HG2 PRO 58 - HA PRO 397 far 0 76 0 - 8.2-11.7 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 8.4-9.5 HB VAL 119 - HA PRO 97 far 0 93 0 - 9.2-11.9 QG GLU 54 - HA PRO 97 far 0 83 0 - 9.4-11.4 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 1 assignment used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.82 A increased from 4.54 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 99 100 100 99 3.8-4.9 5.4=73, 1.8/1150=68...(7) HB2 CYS 69 - HA ARG 44 far 0 99 0 - 5.3-6.3 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 8.4-8.7 Violated in 1 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.1-4.7 5.4=98, 1.8/1149=91...(8) QD ARG 74 - HA ARG 44 far 0 96 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 LEU 68 - HA ARG 44 far 0 95 0 - 4.8-6.2 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.7 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.4-7.0 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 1 assignment used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.1-3.3 52=100, 1170/2.1=67...(8) Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.60 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.94: * HA ARG 46 + QD ARG 46 OK 94 100 95 99 2.2-3.5 52/2.1=70, 53=61...(7) HA ILE 100 - QD ARG 103 far 1 53 3 - 3.2-5.8 QA GLY 127 - QD ARG 103 lone 0 90 40 0 2.0-8.8 QA GLY 106 - QD ARG 103 far 0 55 0 - 4.3-7.5 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.4-7.9 HA GLN 105 - QD ARG 103 far 0 95 0 - 7.1-9.0 Violated in 2 structures by 0.02 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + HA ARG 48 OK 100 100 100 100 2.4-4.1 1185=100, 744/3.0=53...(5) Violated in 0 structures by 0.00 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.4-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 0 68 0 - 7.4-9.0 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-2.5 3.4=100 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.7-8.2 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.7-8.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 8.2-10.1 QB ALA 95 - HA ARG 48 far 0 99 0 - 8.2-9.1 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 2 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.1-2.5 3.4=100 HD3 PRO 98 - QG ARG 48 far 0 100 0 - 9.6-10.6 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 2 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.4-2.5 2.5=100 HD3 PRO 98 - QB ARG 48 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.14 A increased from 3.89 A): 1 out of 2 assignments used, quality = 0.99: * HA ARG 48 + QD ARG 48 OK 99 100 100 99 2.4-4.1 1173=92, 3.0/744=50...(5) HD3 PRO 112 - QD ARG 48 far 0 63 0 - 9.9-12.3 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 3 assignments used, quality = 0.96: HD3 PRO 75 + HA ARG 70 OK 92 93 100 98 3.4-3.8 2688=73, 8315/2996=49...(8) * HD3 ARG 70 + HA ARG 70 OK 47 100 48 100 3.7-4.0 3.0/1195=59, 1.8/214=58...(12) HD2 ARG 44 - HA ARG 70 far 0 85 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.2-2.7 1195=100, 213/1.8=58...(13) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-2.7 1193=96, 1.8/213=57...(13) QD LYS 80 - HA ARG 70 far 2 100 3 - 3.6-7.1 QE MET 83 - HA ARG 70 far 0 60 0 - 4.5-5.1 QB LEU 84 - HA ARG 70 far 0 97 0 - 4.9-6.0 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.6-3.4 3.8=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.1-2.3 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.3 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 4.4-7.7 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 8.3-12.3 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 5 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-2.3 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 5.6-6.9 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.9-10.4 HB2 GLU 53 - HA ARG 423 far 0 100 0 - 7.9-11.7 HB VAL 104 - HA ARG 123 far 0 99 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 4.00 A increased from 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.8-4.0 4034=91, 1.8/1232=91...(10) HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.7-6.0 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 4.8-6.1 HB2 LEU 122 - HA ARG 123 far 0 68 0 - 5.6-5.7 HB ILE 100 - HA ARG 123 far 0 99 0 - 7.9-9.3 Violated in 2 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.6-3.3 4033=80, 1.8/1231=52...(12) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 6.3-7.4 Violated in 3 structures by 0.00 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.90: * HA ARG 123 + QD ARG 123 OK 90 100 90 100 2.0-4.2 1232/2.5=77, 1231/2.5=64...(12) HA LEU 122 - QD ARG 123 far 0 90 0 - 4.9-6.9 Violated in 2 structures by 0.03 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 6.0-7.2 HB3 GLU 53 - HA ARG 424 far 0 99 0 - 9.7-15.3 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 2.1-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.5-4.3 574=94, 3.0/4051=87...(6) Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 3.2-4.2 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.90: * QG ARG 74 + HA ARG 74 OK 90 100 100 90 2.1-2.6 3.4=78, 2.1/2653=40, ~1270=22 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.8-8.5 QG ARG 66 - HA ARG 74 far 0 100 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-3.2 3.3=100 QE MET 83 - QD ARG 74 far 0 73 0 - 5.0-6.3 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 7.8-11.1 HG LEU 87 - QD ARG 74 far 0 97 0 - 8.6-11.9 HG LEU 84 - QD ARG 74 far 0 81 0 - 9.1-10.2 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.3-12.4 HG LEU 86 - QD ARG 74 far 0 99 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.82: * HB2 ARG 74 + QD ARG 74 OK 82 100 90 91 2.0-3.3 3.3=83, 3.0/2653=33, ~1265=22 Violated in 3 structures by 0.02 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.92: * HD3 ARG 108 + HA ARG 108 OK 92 100 93 100 2.5-4.2 3636=91, 1.8/3635=83...(6) HD3 ARG 108 - HA GLN 107 far 0 61 0 - 6.3-7.5 Violated in 2 structures by 0.01 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.8 3635=100, 1.8/1273=88...(6) HB2 PHE 50 - HA ALA 61 far 10 67 15 - 4.4-4.9 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.6-9.2 HD2 ARG 108 - HA GLN 107 far 0 61 0 - 6.2-7.3 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 7.8-8.5 QD ARG 103 - HA ARG 108 far 0 65 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 0 61 0 - 4.4-6.0 QB GLN 91 - HA ALA 61 far 0 46 0 - 4.6-5.8 HG LEU 89 - HA ARG 108 far 0 78 0 - 7.3-9.0 HB3 LEU 87 - HA ALA 61 far 0 55 0 - 9.1-10.4 QB GLN 91 - HA ARG 108 far 0 71 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 9 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 3.9-4.8 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.5-4.7 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.4-5.7 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.6-10.3 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 7.0-7.8 QB ARG 48 - HA ALA 61 far 0 57 0 - 8.9-9.5 QB LEU 84 - HA ALA 61 far 0 71 0 - 9.3-9.9 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.6 3.4=100 QG ARG 108 - HA GLN 107 far 0 61 0 - 3.8-6.1 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.6-4.9 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 6.9-8.5 QB ALA 117 - HA ALA 361 far 0 73 0 - 7.4-8.0 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.4-9.1 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 6.0-6.6 QB ARG 48 - QG ARG 108 far 0 85 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 6.9-9.7 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; 5.50 A increased from 5.19 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.7-5.4 5.4=100 HA GLU 113 + HD3 ARG 366 OK 61 100 83 74 4.2-6.0 3.5/2836=31, 1292=28...(5) HA LYS 80 - HD3 ARG 66 far 0 97 0 - 6.0-9.3 HA LEU 62 - HD3 ARG 66 far 0 85 0 - 6.5-7.6 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.4-8.1 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 2 out of 6 assignments used, quality = 0.98: * HA ARG 66 + HD2 ARG 66 OK 98 100 98 100 3.9-4.9 184=100, 3.0/2441=74...(11) HA GLU 113 + HD2 ARG 366 OK 32 100 60 52 3.9-7.0 1289/1.8=29, 2417/2.5=27 HA LEU 62 - HD2 ARG 66 far 2 85 3 - 4.9-8.1 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 6.3-9.2 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.4-8.1 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.50 A increased from 5.03 A): 2 out of 6 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.7-5.4 5.4=100 HD3 ARG 66 + HA GLU 413 OK 39 58 83 83 4.2-6.0 2836/3.6=46, 1289=38...(5) HB3 PHE 92 - HA GLU 113 far 0 50 0 - 7.2-7.7 HB3 PHE 92 - HA GLU 413 far 0 50 0 - 8.6-9.8 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 8.7-9.4 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.7-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.99: * HG3 GLN 59 + HA GLN 59 OK 96 100 100 96 2.1-3.2 4.2=62, 1.8/129=52...(10) HG3 GLN 59 + HA GLN 359 OK 79 100 95 83 1.9-4.4 2203=45, 3.5/844=22...(9) HG2 GLU 113 - HA GLN 359 far 0 90 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 2 out of 7 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.3-2.3 3.0=99 QB ARG 70 + HA GLU 67 OK 37 57 100 65 2.7-3.1 989/196=24, 2.5/2596=22...(6) HG LEU 93 - HA GLU 360 far 0 99 0 - 7.7-9.1 QG PRO 75 - HA GLU 67 far 0 74 0 - 7.7-8.5 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 8.2-9.2 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 8.4-8.8 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.94 A increased from 3.32 A): 2 out of 4 assignments used, quality = 0.96: * HG3 GLU 60 + HA GLU 60 OK 87 100 88 100 2.9-4.0 2226=89, 1.8/2227=88...(14) HG2 GLU 67 + HA GLU 67 OK 70 70 100 99 3.7-3.8 3.9=99 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.7-10.3 HG2 GLN 101 - HA GLU 360 far 0 83 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 4.02 A increased from 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.7-3.9 1339=100, 159/1.8=87...(17) HA PHE 50 - HG3 GLN 64 far 0 81 0 - 4.5-6.4 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 5.0-6.9 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.1-7.7 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.95: * HA GLN 64 + HG2 GLN 64 OK 95 100 95 100 2.9-3.8 159=100, 1339/1.8=63...(20) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.9-6.0 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 5.2-7.2 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.3-8.4 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.4-10.5 Violated in 1 structures by 0.01 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.98 A increased from 3.35 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-3.9 1336=97, 1.8/159=86...(17) HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.1-7.7 HG2 GLU 113 - HA GLN 364 far 0 89 0 - 6.6-8.8 HG2 GLN 59 - HA TYR 352 far 0 51 0 - 7.6-10.5 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.8-9.1 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.3-2.4 3.0=84, 3.0/159=34...(16) QB GLU 67 + HA GLN 64 OK 65 85 100 76 1.9-2.5 2466=34, 3.3/214=30...(6) QG GLU 53 - HA TYR 52 far 0 63 0 - 3.3-3.9 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.4-6.0 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 4.9-5.3 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 6.8-7.7 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.3-9.1 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.9-9.4 QB GLU 114 - HA GLN 364 far 0 65 0 - 9.5-10.2 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 4 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.7 3.0=100 HB VAL 119 - HG2 GLN 364 far 0 95 0 - 6.7-9.2 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 7.0-8.1 QG GLU 125 - HG2 GLN 364 far 0 81 0 - 9.6-17.3 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 7 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 3.6-4.6 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.6-5.6 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.8-8.4 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 8.2-9.7 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 9.5-10.6 HB2 LEU 118 - HG2 GLN 364 far 0 83 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.98: * HG3 GLN 71 + HA GLN 71 OK 96 100 100 96 2.7-2.8 1354=58, 1.8/1355=57...(7) QG GLN 82 + HA GLN 82 OK 43 59 100 74 2.3-3.0 3.5=73, ~1354=3 HG2 GLU 113 - HA GLN 382 far 0 48 0 - 9.8-11.2 QG GLN 82 - HA GLN 382 far 0 59 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 2 out of 5 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 98 100 100 98 2.7-2.8 1348=69, 1355/1.8=61...(7) HA GLN 82 + QG GLN 82 OK 56 67 100 83 2.3-3.0 3.5=81, ~305=6, ~1348=3 HB3 SER 79 - QG GLN 82 far 11 86 13 - 2.0-5.3 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 7.0-7.6 HA GLN 82 - QG GLN 382 far 0 67 0 - 9.8-15.2 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 2 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.9-3.2 221=99, 2.9/271=58...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 5.3-5.7 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.2-2.2 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 4.0-4.6 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 6.5-7.3 HB2 GLU 60 - HG2 GLU 67 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.7-3.8 3.9=100 HA ALA 117 - HG2 GLU 367 far 0 60 0 - 8.1-8.9 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 9.7-10.3 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 2.8-3.0 3.9=100 HA ALA 117 - HG3 GLU 367 far 0 60 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 11 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.9-3.0 3.0=94, 1323/1.8=46...(16) HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 4.3-5.5 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 5.2-6.1 HA ALA 117 - QB GLU 367 far 0 60 0 - 6.2-7.0 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.9-7.4 HA ALA 117 - HB3 GLN 364 far 0 34 0 - 7.1-7.9 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 7.3-7.7 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.7-8.3 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 8.3-8.8 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 4.08 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.4-3.9 4.1=100 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 5.0-7.1 HB2 MET 83 - HA GLU 81 far 0 100 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.42: HB2 PHE 92 + HA LEU 89 OK 42 56 100 75 2.5-3.4 4.0/2935=38, 2.7/3192=32...(4) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.1-6.4 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.3-2.6 325=100, 326/1.8=83...(7) HA ALA 63 - HG3 GLU 85 far 0 63 0 - 7.7-10.1 HA GLU 85 - HG3 GLU 385 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.8-3.2 326=100, 325/1.8=80...(5) HA GLU 85 - HG2 GLU 81 far 0 65 0 - 7.4-8.8 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 8.4-10.2 HA GLU 85 - HG2 GLU 385 far 0 100 0 - 9.5-10.9 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 0 65 0 - 5.6-9.2 Violated in 20 structures by 2.66 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.5-3.6 3.8=100 HA PHE 92 - HG2 GLN 91 far 0 76 0 - 5.4-6.4 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.2-8.3 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 - HG3 GLN 91 far 0 100 0 - 9.7-10.6 Violated in 20 structures by 4.68 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.6-3.7 3.8=100 HA PHE 92 - HG3 GLN 91 far 0 76 0 - 5.5-6.5 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.3-8.1 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB3 CYS 49 - HA GLN 91 far 0 99 0 - 7.6-8.8 Violated in 20 structures by 2.62 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.6-3.3 416=97, 3.6/243=38...(6) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.9-6.5 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 6.5-7.2 HA ALA 102 - QG GLU 99 far 0 85 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 48 - HA GLN 101 far 0 92 0 - 8.6-10.2 Violated in 20 structures by 3.79 A. Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 1 out of 10 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.2 460=100, 2.9/1215=42...(9) QA GLY 106 - QG GLN 105 far 0 78 0 - 4.3-4.7 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.0-5.8 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 6.2-7.8 QA GLY 127 - QG GLN 105 far 0 99 0 - 7.1-15.6 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.3-9.2 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.8-8.3 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.4-8.9 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 9.2-16.3 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-2.6 3.5=98, 3.0/1232=42...(6) HA LEU 122 - QG GLN 107 far 0 89 0 - 4.3-6.2 HA ARG 108 - QG GLN 107 far 0 96 0 - 5.0-6.1 HA ARG 123 - QG GLN 107 far 0 100 0 - 8.4-10.1 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.1-2.5 492=99, 491/1.8=81...(16) HA LEU 62 - HG2 GLU 413 far 11 89 13 - 3.6-4.4 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 5.3-6.6 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 6.1-7.9 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 9.3-10.2 HD3 PRO 112 - HG2 GLU 413 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.58 A increased from 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.8-3.4 491=100, 1429/1.8=70...(11) HA ARG 66 - HG3 GLU 413 far 0 100 0 - 4.5-5.7 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 4.6-5.5 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.3-7.8 HA LYS 80 - HG3 GLU 413 far 0 99 0 - 7.8-9.0 HD3 PRO 112 - HG3 GLU 413 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 13 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 5.3-6.8 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 5.9-8.3 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.5-7.3 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 6.6-6.6 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 7.9-8.5 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 8.0-10.4 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 8.2-9.9 HA GLU 113 - HB3 GLU 381 far 0 47 0 - 8.7-11.0 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 8.8-10.4 HA LYS 80 - HB3 GLU 413 far 0 99 0 - 9.4-10.8 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.7-11.2 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 4.09 A increased from 3.44 A): 1 out of 2 assignments used, quality = 0.99: * HA GLU 114 + HG2 GLU 114 OK 99 100 100 99 3.9-3.9 4.1=99 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.9-3.1 502=100, 504/1.8=59...(8) HA LEU 96 - QG GLU 354 far 0 79 0 - 4.2-7.5 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 4.9-7.3 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 7.1-8.6 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 7.1-8.3 HA TYR 52 - QG GLU 54 far 0 92 0 - 7.4-8.4 HA LEU 96 - QG GLU 54 far 0 79 0 - 8.4-9.5 HA TYR 52 - QG GLU 354 far 0 92 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 3 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 far 0 99 0 - 5.6-5.6 QB GLN 107 - HA GLU 125 far 0 100 0 - 7.7-12.6 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 5.4-11.4 HG LEU 122 - HA GLU 125 far 0 100 0 - 7.2-9.7 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 2 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...(3) Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 8.5-12.4 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 9.7-10.8 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 0 68 0 - 8.0-11.6 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): 1 out of 3 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 4.1-6.7 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 4 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 67 + QB ARG 70 OK 39 64 100 61 2.7-3.1 2596/2.5=22, 196/3.4=18...(6) HA THR 56 - HB2 GLU 53 far 0 83 0 - 4.2-6.6 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 7.2-11.3 HB ILE 100 - HA GLU 353 far 0 73 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.1-2.2 1521=95, 1497/3.0=24...(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 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 1.9-3.6 1530=83, 1521/3.0=81...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.40 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.2 2.0/1476=99, 1498/1.8=97...(8) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 - HB3 ASP 37 far 0 95 0 - 8.5-9.8 Violated in 20 structures by 4.72 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.82: HA ALA 117 + HB3 ASP 120 OK 82 97 100 84 3.2-4.1 3899=53, 2.1/1487=46 HA THR 56 - HB3 ASP 420 far 2 78 3 - 4.1-4.9 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 5.4-6.3 HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 7.1-8.8 Violated in 2 structures by 0.01 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 119 - HB3 ASP 120 far 0 81 0 - 4.9-6.3 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 9.4-10.4 Violated in 20 structures by 1.90 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 5.13 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 117 + HB3 ASP 120 OK 98 100 100 98 4.3-5.2 2.1/1485=95, 1320/1493=65 Violated in 1 structures by 0.00 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 3.5-4.6 1491/1.8=76, 806/1494=74...(5) QD2 LEU 68 - HB3 ASP 420 far 0 100 0 - 9.1-10.3 Violated in 1 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.20: HB VAL 119 + HB2 ASP 120 OK 20 90 25 89 3.9-5.2 2.1/1491=50...(4) HB2 GLN 64 - HB2 ASP 420 far 0 60 0 - 7.2-8.2 HG2 PRO 58 - HB2 ASP 420 far 0 99 0 - 9.2-10.2 HG2 PRO 58 - HB2 ASP 120 far 0 99 0 - 9.3-10.8 QG GLU 54 - HB2 ASP 420 far 0 97 0 - 9.4-11.0 Violated in 19 structures by 0.84 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 - HB2 ASP 120 far 0 100 0 - 5.2-5.9 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 9.5-10.0 Violated in 20 structures by 1.13 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.5-3.4 2.1/1489=91, 3957=85...(5) QD2 LEU 68 - HB2 ASP 420 far 0 100 0 - 9.4-10.4 HG LEU 65 - HB2 ASP 420 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.88 A increased from 3.66 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 117 - HB2 ASP 120 far 2 97 3 - 3.9-4.7 HA THR 56 - HB2 ASP 420 lone 0 78 95 0 2.9-4.0 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 4.5-5.6 HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 5.4-7.1 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.97: H GLY 121 + HB3 ASP 120 OK 97 100 100 97 2.4-3.1 1495/1.8=68, 597/1494=63...(5) H GLY 128 - HB3 ASP 120 far 0 60 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + HB3 ASP 120 OK 95 99 100 95 2.5-2.8 804/1.8=73, 4.1=49...(6) H ALA 55 - HB3 ASP 420 far 0 100 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 4.07 A increased from 3.83 A): 1 out of 2 assignments used, quality = 0.98: H GLY 121 + HB2 ASP 120 OK 98 100 100 98 3.6-3.9 1493/1.8=82, 4.6=70, 597/1496=66 H VAL 104 - HB2 ASP 120 far 0 100 0 - 9.8-10.8 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 97 2.4-2.6 1494/1.8=73, 804=65...(5) H ALA 55 - HB2 ASP 420 far 0 100 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.0 1529=81, 1475/3.0=80...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.4 2.0/1497=87, ~1476=61...(8) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.9 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 9.4-10.3 Violated in 2 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 3.3-3.5 1555=96, 1.8/1556=79...(11) Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.96: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.5-4.6 2.3/1556=97, 2.3/1501=95...(12) HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.92 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.92: HB3 PRO 38 + HA2 GLY 39 OK 92 100 100 92 4.3-4.9 ~2529=54, ~640=47...(5) HB2 GLU 41 - HA2 GLY 39 lone 0 68 33 1 4.8-5.7 Violated in 3 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.85: QB ALA 42 + HA2 GLY 39 OK 85 100 100 85 3.1-4.3 1510/1.8=65, 646/3.0=57 Violated in 0 structures by 0.00 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.5-2.6 3.7=84, 1.8/1506=71...(12) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 2.3-2.4 1554=98, 1501/1.8=74...(10) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.6-4.6 2.9/1505=91, 2.9/1506=91...(11) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.6-4.6 2.3/1505=95, 2.3/1506=95...(11) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.2-6.4 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.74 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.60: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.5-4.6 2.3/1505=94, 2.3/1506=94...(11) HB3 PRO 38 - HA3 GLY 39 far 0 100 0 - 5.1-5.4 HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.88 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + HA3 GLY 39 OK 97 100 100 97 4.3-4.9 1504/1.8=90, 646/3.0=69 Violated in 3 structures by 0.00 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 5.0-5.1 2.9/1556=96, 2.9/1501=94...(12) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.91: QB ALA 42 + HB2 PRO 38 OK 91 99 100 91 3.2-3.6 1526/2.2=84, 646/4.4=45 Violated in 0 structures by 0.00 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 - HB2 PRO 38 far 0 97 0 - 8.5-10.9 Violated in 20 structures by 5.36 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 1 out of 7 assignments used, quality = 0.97: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 - HB2 PRO 112 far 0 87 0 - 3.9-4.5 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.9-7.5 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 7.6-8.3 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.7-8.1 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 8.6-9.3 HA LEU 89 - HB2 PRO 412 far 0 87 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.1-2.2 1475=100, 3.0/1497=25...(7) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QG PRO 38 OK 100 100 100 100 4.0-4.1 1521/2.0=100, ~1497=42...(7) Violated in 0 structures by 0.00 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 0 90 0 - 4.8-5.7 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 far 0 97 0 - 3.5-5.8 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 4.1-5.5 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.69: QB ALA 42 + QG PRO 38 OK 69 100 100 69 2.1-3.7 1517/2.2=55, 646/2529=32 QB ALA 42 - HG LEU 68 far 0 99 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.3-2.6 3.0=100 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.2-8.2 QB ALA 117 - HG LEU 368 far 0 99 0 - 7.9-10.4 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 8.1-10.7 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.3-9.7 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.8-10.5 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 43 - QG PRO 38 far 0 100 0 - 4.0-6.2 QB ALA 43 - HG LEU 68 far 0 99 0 - 4.3-6.2 QG ARG 66 - HG LEU 68 far 0 79 0 - 6.4-8.4 HG LEU 45 - QG PRO 38 far 0 100 0 - 7.1-10.8 HG LEU 45 - HG LEU 68 far 0 99 0 - 7.9-13.3 QG ARG 74 - QG PRO 38 far 0 68 0 - 8.0-9.8 QG ARG 48 - HG LEU 68 far 0 98 0 - 8.2-10.5 Violated in 19 structures by 0.55 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.0 1497=100, 3.0/1475=87...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 9.3-11.9 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 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 1.9-3.6 1476=91, 3.0/1475=87...(7) Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + QD PRO 38 OK 99 100 100 100 2.6-2.8 5.0=86, 2529/2.0=74...(6) 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 3 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 40 far 0 60 0 - 4.9-5.8 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 5.8-7.7 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.4-9.3 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 3 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 6.3-7.9 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 9.5-10.3 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 4 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.3-6.4 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 8.5-10.3 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 8.7-12.1 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 1 assignment used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.9-8.0 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.7-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 8.1-9.8 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 5.50 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.47: HB2 ASP 37 + HD3 PRO 40 OK 47 76 100 61 5.2-5.5 642/641=61 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 6.9-8.8 Violated in 7 structures by 0.00 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 8.3-8.6 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 6.0-6.3 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 6.6-8.5 HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 7.1-9.1 Violated in 20 structures by 1.48 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 6 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.3 2.3=100 QG GLU 125 + HD2 PRO 126 OK 27 48 80 70 2.0-4.5 4.5=37, 3.4/4083=26...(5) HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.1-5.2 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 7.5-10.9 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.1-8.3 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 8.2-13.4 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.3-2.4 1506=99, 1.8/1501=75...(10) Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 3.3-3.5 1501=100, 1556/1.8=80...(11) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 8.1-8.4 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.5-2.6 3.7=65, 1.8/1557=63...(12) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.9-6.9 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.9-7.5 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.5-2.6 3.7=81, 1.8/1556=79...(12) HA LEU 118 - HD2 PRO 126 far 0 44 0 - 6.7-14.2 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 8.6-9.8 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.90: H GLU 41 + HD3 PRO 40 OK 90 92 100 98 3.8-3.9 1560/1.8=79, 1562/2.3=74 H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.4-4.6 641=98, 3.0/1501=85...(12) Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.90: H GLU 41 + HD2 PRO 40 OK 90 92 100 98 2.6-2.7 1558/1.8=79, 1562/2.3=74 H ARG 124 - HD2 PRO 126 far 1 48 3 - 4.8-7.1 H GLY 121 - HD2 PRO 126 far 0 68 0 - 6.6-13.6 H LEU 73 - HD2 PRO 40 far 0 93 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.98 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.7-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H GLU 41 + HG3 PRO 40 OK 96 98 100 98 3.8-4.1 1566/1.8=81, 1558/2.3=70 H LEU 73 - HG3 PRO 40 far 0 83 0 - 7.4-8.0 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 1 assignment used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 0 58 0 - 7.1-7.2 Violated in 20 structures by 2.65 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.96: H GLU 41 + HG2 PRO 40 OK 96 100 100 96 2.3-2.7 1562/1.8=73, 1558/2.3=60 H LEU 73 - HG2 PRO 40 far 0 68 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.9-2.4 220=88, 51/2.2=75...(6) HZ PHE 47 - QB PRO 40 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 3.1-3.4 4.0=100 H ARG 70 - QB PRO 40 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.7-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.6-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.96: H ARG 46 + HA ALA 43 OK 96 100 100 96 3.3-3.8 664/1584=60, 127/3.6=40...(7) H ARG 46 - HA ALA 42 far 0 95 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 2 out of 5 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 - HA ALA 42 far 0 83 0 - 3.5-3.5 H ALA 42 - HA ALA 43 far 0 100 0 - 5.1-5.4 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.95: H LEU 45 + HA ALA 43 OK 83 87 100 95 3.9-4.1 126/1576=52, 124/3.6=51...(6) H LEU 45 + HA ALA 42 OK 69 79 100 87 3.6-3.9 3.7/1583=57, 680=47, 4.7/1581=44 Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.73: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.6-3.6 3.6=100 H ARG 44 - HA ALA 42 far 0 66 0 - 4.7-4.9 Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.73: QD ARG 46 + HA ALA 43 OK 73 84 95 91 3.2-4.4 2.9/1584=64, 661/1576=46...(4) QD ARG 46 - HA ALA 42 far 9 92 10 - 4.2-4.8 Violated in 2 structures by 0.01 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 45 + HA ALA 42 OK 87 94 100 93 2.2-3.4 1948=76, 3.1/1583=52...(5) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 5.2-6.0 Violated in 1 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.83 A increased from 4.29 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 68 + HA ALA 43 OK 96 100 100 96 3.8-4.6 2504/2.1=93, 2532/1576=40 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.7-8.6 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.67: HB2 LEU 45 + HA ALA 42 OK 67 95 100 70 2.6-3.5 3.1/1581=55, 685/680=26 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.4-4.8 QB ARG 48 - HA ALA 43 far 0 78 0 - 7.2-7.6 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.8-8.5 Violated in 1 structures by 0.00 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.80 A increased from 3.57 A): 1 out of 2 assignments used, quality = 0.82: QB ARG 46 + HA ALA 43 OK 82 99 98 85 3.3-3.9 664/1576=51, 2.9/1580=46...(5) QB ARG 46 - HA ALA 42 far 0 93 0 - 6.0-6.6 Violated in 4 structures by 0.01 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.27: HG2 GLU 41 + HA ALA 42 OK 27 66 100 42 4.0-4.7 ~701=41 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 5.8-6.3 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 6.8-8.5 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.3-7.8 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.4-8.0 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.80 A increased from 4.27 A): 1 out of 5 assignments used, quality = 0.96: QQG VAL 104 + HA ALA 102 OK 96 100 98 99 4.4-4.8 1219/513=73, 3583/3.6=62...(5) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.9-6.5 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.4-7.6 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.6-6.9 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 8.4-8.8 Violated in 2 structures by 0.01 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.90: QB GLN 105 + HA ALA 102 OK 90 99 100 91 2.4-3.1 1216/513=43, 2.1/1588=40...(7) HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.65 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.74: QG GLN 105 + HA ALA 102 OK 74 76 98 100 3.6-4.7 2.1/1587=96, 4095=68...(7) HB2 PRO 98 - HA ALA 102 far 0 78 0 - 5.7-6.4 HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.7-6.2 Violated in 4 structures by 0.02 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 3.5-4.5 496=99, 3.9/1587=76...(6) Violated in 0 structures by 0.00 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.5-3.6 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.8 2.9=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.7-4.1 513=98, 1216/1587=77...(10) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 3.9-4.5 8215/8145=78...(13) QD2 LEU 62 - QB ALA 361 far 0 100 0 - 5.9-6.5 QD1 LEU 73 - QB ALA 61 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 2.6-4.1 2.1/1595=74, 889/882=71...(11) QD1 LEU 62 - QB ALA 361 poor 20 87 23 - 4.4-4.9 Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 1.7-2.3 2.1/1598=91, 2.1/1599=83...(10) QD2 LEU 65 - QB ALA 361 far 0 96 0 - 8.9-9.5 HG2 ARG 44 - QB ALA 61 far 0 87 0 - 9.3-12.0 Violated in 0 structures by 0.00 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 1.7-2.1 2.1/1599=60, 2.1/1597=51...(9) QD1 LEU 87 - QB ALA 61 far 0 96 0 - 5.3-5.8 QD2 LEU 89 - QB ALA 61 far 0 93 0 - 7.0-7.8 QD1 LEU 65 - QB ALA 361 far 0 100 0 - 7.5-8.1 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 8.5-9.2 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.82: HG LEU 65 + QB ALA 61 OK 82 83 100 99 2.2-3.6 2.1/1598=81, 2.1/1597=63...(6) QG2 VAL 119 - QB ALA 361 far 0 93 0 - 5.4-6.5 QG2 VAL 119 - QB ALA 61 far 0 93 0 - 7.0-7.9 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.3-7.9 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.4-8.2 HG LEU 65 - QB ALA 361 far 0 83 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLN 91 - QB ALA 61 far 0 87 0 - 3.7-5.9 HB3 LEU 62 - QB ALA 61 far 0 89 0 - 5.1-5.3 QG2 THR 56 - QB ALA 61 far 0 93 0 - 5.4-5.9 HB3 LEU 62 - QB ALA 361 far 0 89 0 - 7.9-8.7 QG2 THR 56 - QB ALA 361 far 0 93 0 - 9.7-10.2 Violated in 20 structures by 0.63 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 - QB ALA 61 far 0 87 0 - 6.3-6.9 QB ALA 115 - QB ALA 361 far 0 87 0 - 7.3-7.8 Violated in 20 structures by 2.86 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 5.15 A increased from 4.85 A): 1 out of 3 assignments used, quality = 0.54: QB TYR 52 + QB ALA 61 OK 54 68 100 79 4.4-5.2 262/266=77, 2059/3310=8 QB TYR 52 - QB ALA 361 far 0 68 0 - 8.5-9.0 HA ARG 44 - QB ALA 61 far 0 71 0 - 9.3-9.9 Violated in 2 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 10 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.6-3.7 3.0/882=84, 2368/1598=51...(10) HA3 GLY 94 - QB ALA 61 far 5 93 5 - 4.2-6.2 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.3-6.7 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 6.7-7.1 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 7.2-7.8 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.5-8.1 HA LEU 62 - QB ALA 361 far 0 81 0 - 8.3-9.4 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 8.5-9.2 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 8.5-9.9 HA GLU 113 - QB ALA 61 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.98: HA GLN 59 + QB ALA 61 OK 95 96 100 100 3.4-3.6 877/882=63, 111/8146=59...(8) HA PHE 92 + QB ALA 61 OK 66 71 100 93 2.3-2.8 2.9/1166=61...(9) HA GLN 91 - QB ALA 61 far 0 100 0 - 4.7-5.4 HA GLN 59 - QB ALA 361 far 0 96 0 - 4.7-5.6 HA PRO 112 - QB ALA 61 far 0 96 0 - 6.7-7.2 HA PRO 112 - QB ALA 361 far 0 96 0 - 7.7-8.2 HA PHE 92 - QB ALA 361 far 0 71 0 - 7.9-8.3 HA ARG 46 - QB ALA 61 far 0 95 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QB ALA 61 far 0 100 0 - 4.0-4.6 HA PRO 58 - QB ALA 361 far 0 100 0 - 8.0-8.8 Violated in 20 structures by 0.99 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 - QB ALA 61 far 0 100 0 - 4.4-7.0 HG3 GLU 60 - QB ALA 61 far 0 63 0 - 4.8-5.6 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 8.7-9.6 HB VAL 88 - QB ALA 361 far 0 100 0 - 10.0-11.2 Violated in 20 structures by 0.97 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 0 out of 11 assignments used, quality = 0.00: HB2 GLU 60 - QB ALA 61 far 0 92 0 - 4.5-4.9 HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.1-5.7 QG GLU 90 - QB ALA 61 far 0 100 0 - 6.6-8.5 QB GLU 67 - QB ALA 61 far 0 85 0 - 6.8-7.2 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.9-8.8 QG GLU 53 - QB ALA 61 far 0 96 0 - 8.2-8.8 QB GLU 85 - QB ALA 61 far 0 87 0 - 8.3-9.1 HB2 GLU 60 - QB ALA 361 far 0 92 0 - 9.1-9.6 QB GLU 114 - QB ALA 361 far 0 65 0 - 9.7-9.9 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 9.7-12.1 HB2 LEU 118 - QB ALA 361 far 0 83 0 - 9.8-11.8 Violated in 20 structures by 0.76 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.6-6.3 HG3 PRO 58 - QB ALA 361 far 0 65 0 - 5.7-6.4 HG3 GLU 113 - QB ALA 361 far 0 100 0 - 7.3-8.2 Violated in 20 structures by 1.34 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 96 + QG2 ILE 100 OK 91 100 93 99 1.8-3.2 2.1/3465=54, 3317=48...(24) Violated in 4 structures by 0.03 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.84 A increased from 3.07 A): 1 out of 1 assignment used, quality = 0.43: QG1 VAL 119 + QG2 ILE 100 OK 43 63 90 77 3.1-4.1 3951/1609=42...(5) Violated in 2 structures by 0.02 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 3.2-3.2 3.2=100 HB2 LEU 96 + QG2 ILE 100 OK 64 65 100 98 2.7-3.0 3.2/1609=51, 3.2/3465=47...(18) HB3 LEU 122 - QG2 ILE 100 far 0 100 0 - 4.2-5.2 QB ALA 63 - QG2 ILE 400 far 0 78 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 3.9-4.6 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 4.3-6.2 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 4.6-5.2 QB GLU 99 - QG2 ILE 100 far 0 92 0 - 5.3-5.5 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 6.1-7.1 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 6.6-6.9 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 8.7-10.7 Violated in 19 structures by 0.22 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.53 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 99 4.2-4.4 3477/3.2=68, 3457/2.1=64...(7) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 6.7-10.4 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.9-7.9 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 6.9-8.6 Violated in 1 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.5-3.8 2728/3.2=64, 3378/2.1=63...(25) QD ARG 103 - QG2 ILE 100 far 0 100 0 - 4.3-5.8 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 8.5-10.5 HB2 PHE 50 - QG2 ILE 100 far 0 83 0 - 9.1-10.3 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; 5.13 A increased from 4.10 A): 2 out of 6 assignments used, quality = 0.77: HD2 PRO 97 + QG2 ILE 100 OK 67 81 83 100 5.0-5.3 1.8/1614=99, 3483/2.1=78...(24) HD3 PRO 58 + QG2 ILE 400 OK 33 87 90 42 4.2-7.0 1751/1743=36, 4.8/1675=8 HA VAL 104 - QG2 ILE 100 far 3 100 3 - 5.0-6.2 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 6.8-7.5 HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 8.9-10.5 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.2-2.4 3.2=100 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QB ALA 416 far 0 99 0 - 4.2-4.4 QD2 LEU 62 - QB ALA 116 far 0 99 0 - 6.3-6.8 Violated in 20 structures by 0.79 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.46 A increased from 3.07 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + QB ALA 416 OK 99 99 100 100 2.8-3.4 8301=99, 3.2/8139=48...(15) QD1 LEU 62 - QB ALA 116 far 0 99 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.84 A increased from 3.23 A): 1 out of 9 assignments used, quality = 0.49: QB GLN 59 + QB ALA 416 OK 49 57 95 89 3.4-4.0 170/176=44, 159/162=39...(7) HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.7-5.2 QB GLN 59 - QB ALA 116 far 0 57 0 - 7.0-7.7 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 7.2-8.2 HB3 PRO 58 - QB ALA 416 far 0 100 0 - 8.2-8.4 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 8.7-9.5 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 8.8-9.2 HB3 PRO 58 - QB ALA 116 far 0 100 0 - 8.9-9.3 QG PRO 126 - QB ALA 116 far 0 96 0 - 9.8-17.2 Violated in 3 structures by 0.02 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 119 - QB ALA 116 far 0 68 0 - 4.1-6.3 HG3 GLU 113 - QB ALA 116 far 0 83 0 - 5.1-5.9 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.8-6.0 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 7.3-8.5 HG3 GLU 85 - QB ALA 416 far 0 92 0 - 8.1-9.2 HG2 PRO 58 - QB ALA 116 far 0 89 0 - 8.3-9.3 HG2 PRO 58 - QB ALA 416 far 0 89 0 - 8.4-9.0 HG3 GLU 67 - QB ALA 416 far 0 97 0 - 8.4-9.0 Violated in 20 structures by 1.12 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.81 A increased from 3.59 A): 1 out of 4 assignments used, quality = 0.23: HG2 GLU 60 + QB ALA 416 OK 23 87 100 26 2.4-3.7 2227/1624=18...(3) HG3 GLN 59 - QB ALA 416 far 0 71 0 - 4.4-6.1 HG3 GLN 59 - QB ALA 116 far 0 71 0 - 6.1-7.1 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.88: HA GLU 113 + QB ALA 116 OK 88 92 100 95 2.9-3.1 3842=70, 975/1662=36...(9) HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.9-7.5 HD3 PRO 58 - QB ALA 416 far 0 100 0 - 7.0-7.9 HA ARG 66 - QB ALA 416 far 0 95 0 - 7.8-8.1 HA VAL 104 - QB ALA 116 far 0 90 0 - 8.6-9.5 HA3 GLY 94 - QB ALA 416 far 0 71 0 - 9.0-11.2 HD3 PRO 58 - QB ALA 116 far 0 100 0 - 9.2-10.6 QA GLY 128 - QB ALA 116 far 0 71 0 - 9.4-17.1 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.5-9.8 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 9.7-10.0 HA GLU 81 - QB ALA 416 far 0 83 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 2 out of 5 assignments used, quality = 0.98: HA ALA 117 + QB ALA 116 OK 94 96 100 98 3.6-3.8 2075=86, 2.9/1294=75...(4) HA GLU 60 + QB ALA 416 OK 64 99 100 64 1.8-1.9 2227/1622=49...(4) HA2 GLY 57 - QB ALA 416 far 0 81 0 - 7.1-8.0 HA THR 56 - QB ALA 416 far 0 73 0 - 7.7-8.5 HA GLU 67 - QB ALA 416 far 0 89 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QB ALA 416 far 0 100 0 - 6.7-7.0 HA PRO 58 - QB ALA 116 far 0 100 0 - 9.5-9.8 Violated in 20 structures by 2.15 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 91 - QB ALA 43 far 0 63 0 - 7.6-8.3 QB ARG 66 - QB ALA 43 far 0 100 0 - 8.9-9.4 QB ALA 61 - QB ALA 43 far 0 65 0 - 9.5-10.2 Violated in 20 structures by 3.45 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QB ARG 46 - QB ALA 43 far 0 73 0 - 4.4-4.8 HB2 ARG 74 - QB ALA 43 far 0 65 0 - 7.7-9.1 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 9.3-10.0 Violated in 20 structures by 0.85 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.32: QB GLN 71 + QB ALA 43 OK 32 97 100 33 2.6-3.4 2341/1652=33 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.2-6.9 QB GLU 67 - QB ALA 43 far 0 99 0 - 7.1-8.0 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.7-8.6 QG GLU 90 - QB ALA 43 far 0 97 0 - 9.1-11.5 HG3 MET 83 - QB ALA 43 far 0 83 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.76 A increased from 3.54 A): 2 out of 3 assignments used, quality = 0.99: HB3 TRP 72 + QB ALA 43 OK 89 90 100 98 2.5-3.7 2633=67, 3.0/1632=58...(9) HA ARG 44 + QB ALA 43 OK 89 93 100 95 3.6-3.8 3.0/716=65, 676/678=25...(10) QB PRO 40 - QB ALA 43 far 0 97 0 - 4.1-4.6 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.85: HB2 TRP 72 + QB ALA 43 OK 65 65 100 99 1.9-3.6 1.8/2633=75, 3.0/1632=69...(6) HB2 PHE 47 + QB ALA 43 OK 57 81 95 74 3.6-4.6 674/678=36, 1976/2633=25...(5) Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.85 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.56: HA PRO 40 + QB ALA 43 OK 56 96 100 58 2.8-3.7 740/1654=51, ~695=12, 10/2633=4 Violated in 0 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.64 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.80: HA TRP 72 + QB ALA 43 OK 80 93 95 90 3.0-3.7 3.0/2633=47, 2.9/1652=46...(5) Violated in 4 structures by 0.01 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 68 + QB ALA 43 OK 96 100 100 96 3.2-3.9 2504=87, 1582/2.1=49...(5) HG LEU 65 - QB ALA 43 far 0 99 0 - 8.7-10.3 Violated in 1 structures by 0.00 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.31 A increased from 3.11 A): 1 out of 3 assignments used, quality = 0.24: ?HB3 LEU 73 + QE MET 83 OK 24 39 98 63 2.8-3.3 1777/1782=16...(9) QD1 LEU 73 - QE MET 83 far 0 100 0 - 3.8-4.5 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.9-10.5 Violated in 1 structures by 0.00 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 84 - QE MET 83 far 0 100 0 - 2.9-3.6 QD1 LEU 87 - QE MET 83 far 0 100 0 - 6.2-6.9 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.4-10.2 Violated in 20 structures by 0.28 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.5-2.6 3.4=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 6.7-8.0 HD3 ARG 44 - QE MET 83 far 0 98 0 - 9.0-9.9 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 1 assignment used, quality = 0.00: HB VAL 77 - QE MET 83 far 0 99 0 - 4.2-4.7 Violated in 20 structures by 1.49 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.38 A increased from 3.00 A): 1 out of 3 assignments used, quality = 0.66: HA LYS 80 + QE MET 83 OK 66 98 98 69 2.6-3.4 3.0/1650=28...(5) HA LEU 84 - QE MET 83 far 0 87 0 - 5.1-5.4 HA ARG 66 - QE MET 83 far 0 85 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.45 A increased from 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 4.1-4.3 3.0/8124=80, 3.0/1648=75...(8) Violated in 0 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 4.22 A increased from 3.98 A): 1 out of 5 assignments used, quality = 0.56: HD3 PRO 75 + QE MET 83 OK 56 63 100 89 3.6-4.1 3.6/1643=63, 994/996=61...(4) HA LEU 73 - QE MET 83 far 11 60 18 - 3.9-4.6 QD ARG 74 - QE MET 83 far 0 97 0 - 5.0-6.3 HD2 ARG 70 - QE MET 83 far 0 78 0 - 6.2-7.4 HD2 ARG 44 - QE MET 83 far 0 76 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.40 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.89: HD2 ARG 78 + QE MET 83 OK 89 92 100 97 2.9-4.3 2806/1645=72...(7) HD3 ARG 66 - QE MET 83 far 0 97 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 75 + QE MET 83 OK 87 99 100 87 1.8-2.3 2714/1647=41...(5) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.84: HA SER 79 + QE MET 83 OK 84 100 100 84 3.7-4.4 3.0/1034=66, 3.6/1650=46 HB2 SER 79 - QE MET 83 far 0 100 0 - 4.7-5.7 HA VAL 77 - QE MET 83 far 0 76 0 - 4.8-5.2 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.92: HB3 ARG 78 + QE MET 83 OK 92 100 100 92 1.8-2.7 1026/1647=25...(13) ?HB3 LEU 73 - QE MET 83 far 3 58 5 - 2.8-3.3 HG3 ARG 70 - QE MET 83 far 0 100 0 - 6.3-7.1 Violated in 1 structures by 0.00 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.19 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.92: H GLN 82 + QE MET 83 OK 92 92 100 100 4.8-5.2 347/1648=81...(6) H GLU 85 - QE MET 83 far 0 99 0 - 6.0-6.6 HE21 GLN 71 - QE MET 83 far 0 100 0 - 10.0-10.7 Violated in 3 structures by 0.00 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.86: H ARG 78 + QE MET 83 OK 86 87 100 99 2.0-2.4 1025=62, 1026/1645=51...(11) H LEU 84 - QE MET 83 far 2 100 3 - 3.7-4.1 Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 3.2-3.5 1070=81, 1068/3.4=54...(11) Violated in 0 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: H GLU 81 - QE MET 83 far 0 100 0 - 5.3-5.9 Violated in 20 structures by 1.14 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.80: H LYS 80 + QE MET 83 OK 80 81 100 99 3.9-4.6 3.0/1639=94, 3.6/1644=72 Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 - QB ALA 43 far 0 98 0 - 4.3-5.2 HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.5-7.8 Violated in 20 structures by 1.18 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 4.27 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.97: H TRP 72 + QB ALA 43 OK 97 98 100 99 3.7-4.1 2.9/1632=74...(6) QE PHE 47 - QB ALA 43 far 0 93 0 - 6.1-6.3 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 5.05 A increased from 4.49 A): 1 out of 2 assignments used, quality = 0.64: H ARG 46 + QB ALA 43 OK 64 65 100 97 4.5-4.8 ~1584=52, 2532/1633=49...(7) H LEU 87 - QB ALA 43 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.95: H ALA 43 + QB ALA 43 OK 95 99 100 96 2.1-2.2 697=85, 121/716=32...(7) H ALA 42 - QB ALA 43 far 0 97 0 - 4.0-4.5 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 4.5-5.7 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.4-2.5 716=100, 121/1654=54...(7) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.74: HZ PHE 92 + QB ALA 116 OK 74 76 100 97 1.7-2.0 3892/2.1=58, 176=57...(8) QD PHE 92 - QB ALA 116 far 2 100 3 - 3.7-4.2 HE22 GLN 59 - QB ALA 116 far 0 100 0 - 4.3-5.3 HE22 GLN 59 - QB ALA 416 far 0 100 0 - 6.1-7.7 QD PHE 92 - QB ALA 416 far 0 100 0 - 6.8-7.3 H LEU 96 - QB ALA 116 far 0 83 0 - 8.4-9.2 H LEU 96 - QB ALA 416 far 0 83 0 - 9.1-11.0 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 9.4-10.9 H PHE 50 - QB ALA 416 far 0 83 0 - 9.6-10.0 HZ PHE 92 - QB ALA 416 far 0 76 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.9-2.6 2.2/1656=85, 3893/2.1=73...(11) QD PHE 50 - QB ALA 416 far 0 100 0 - 6.0-6.4 QE PHE 92 - QB ALA 416 far 0 78 0 - 7.7-8.2 QD PHE 50 - QB ALA 116 far 0 100 0 - 9.3-9.8 HD2 HIS 51 - QB ALA 416 far 0 97 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.70 A increased from 4.17 A): 1 out of 7 assignments used, quality = 0.97: HE21 GLN 59 + QB ALA 116 OK 97 99 100 98 4.3-4.7 850=97, 852/8301=26, 844/2197=17 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 5.3-5.9 HE21 GLN 59 - QB ALA 416 far 0 99 0 - 6.0-7.3 H ALA 95 - QB ALA 116 far 0 96 0 - 7.2-7.5 H ALA 95 - QB ALA 416 far 0 96 0 - 7.4-9.5 H LEU 122 - QB ALA 116 far 0 85 0 - 7.8-8.4 H GLY 57 - QB ALA 416 far 0 97 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.93: H ALA 117 + QB ALA 116 OK 93 95 100 99 2.5-2.9 1294=94, 533/1662=49...(5) H ALA 61 - QB ALA 416 far 0 90 0 - 3.5-3.7 H GLY 94 - QB ALA 116 far 0 100 0 - 8.0-8.4 H GLY 94 - QB ALA 416 far 0 100 0 - 8.2-9.9 H GLU 90 - QB ALA 116 far 0 68 0 - 8.7-9.1 H ALA 61 - QB ALA 116 far 0 90 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 3 assignments used, quality = 0.00: H VAL 119 - QB ALA 116 far 0 100 0 - 4.5-5.0 H GLN 91 - QB ALA 116 far 0 96 0 - 9.2-9.6 H GLN 91 - QB ALA 416 far 0 96 0 - 9.6-10.3 Violated in 20 structures by 0.98 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 2 out of 5 assignments used, quality = 0.99: H LEU 62 + QB ALA 416 OK 99 100 100 99 2.8-3.2 889/1619=76, 885/8139=74...(7) H GLN 64 + QB ALA 416 OK 25 93 100 26 3.2-3.5 2244/1622=18, 2247/1624=10 H LEU 93 - QB ALA 116 far 0 85 0 - 6.6-7.2 H LEU 62 - QB ALA 116 far 0 100 0 - 8.3-8.7 H LEU 93 - QB ALA 416 far 0 85 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.98: H ALA 116 + QB ALA 116 OK 98 100 100 98 2.0-2.1 981=88, 533/1294=39...(11) H GLN 59 - QB ALA 416 far 0 92 0 - 5.5-5.8 H LEU 68 - QB ALA 416 far 0 99 0 - 7.6-7.9 H GLN 59 - QB ALA 116 far 0 92 0 - 8.1-8.7 H LEU 89 - QB ALA 116 far 0 100 0 - 8.3-9.0 H LEU 89 - QB ALA 416 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.02 A increased from 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.6-5.0 1271=97, 3.0/1623=95...(10) H GLY 110 - QB ALA 116 far 0 96 0 - 7.7-8.4 H VAL 88 - QB ALA 416 far 0 60 0 - 9.0-9.8 Violated in 1 structures by 0.00 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QB ALA 61 far 0 76 0 - 7.1-8.3 QE TYR 52 - QB ALA 361 far 0 76 0 - 8.4-9.3 Violated in 20 structures by 4.13 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 - QB ALA 61 far 0 81 0 - 5.8-6.7 QD TYR 52 - QB ALA 361 far 0 81 0 - 8.6-9.2 Violated in 20 structures by 3.03 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.77: QD PHE 50 + QB ALA 61 OK 77 78 100 98 2.0-2.7 2.2/266=69, 277=68...(7) QE PHE 92 - QB ALA 361 far 0 100 0 - 3.8-4.3 QE PHE 92 - QB ALA 61 far 0 100 0 - 5.2-5.8 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 7.9-9.3 QD PHE 50 - QB ALA 361 far 0 78 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.66: QE PHE 50 + QB ALA 61 OK 66 68 100 97 2.1-3.2 266=65, 2.2/1666=63...(10) QE PHE 50 - QB ALA 361 far 0 68 0 - 8.1-9.0 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 - 4.9-5.6 H GLU 67 - QB ALA 61 far 0 93 0 - 6.7-7.1 HH2 TRP 72 - QB ALA 61 far 0 73 0 - 9.9-10.7 Violated in 20 structures by 1.44 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.86: H ALA 61 + QB ALA 61 OK 86 89 100 97 2.1-2.2 3.1=91, 177/882=37...(7) H ALA 61 - QB ALA 361 far 0 89 0 - 7.5-8.3 H LEU 118 - QB ALA 361 far 0 65 0 - 8.6-9.3 H GLU 114 - QB ALA 361 far 0 76 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.0-2.3 882=99, 173/892=51...(16) H GLN 64 - QB ALA 61 far 0 100 0 - 4.2-4.7 H LEU 93 - QB ALA 61 far 0 98 0 - 4.7-5.4 H LEU 62 - QB ALA 361 far 0 100 0 - 7.0-8.0 H LEU 93 - QB ALA 361 far 0 98 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.55 A increased from 4.04 A): 1 out of 3 assignments used, quality = 0.93: H GLU 60 + QB ALA 61 OK 93 95 100 98 4.5-4.5 174/892=82, 2256/2.1=55...(5) H GLU 60 - QB ALA 361 far 0 95 0 - 7.3-7.7 H CYS 69 - QB ALA 61 far 0 100 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 5.13 A increased from 4.32 A): 1 out of 4 assignments used, quality = 0.81: H GLN 59 + QB ALA 61 OK 81 83 100 98 4.9-5.1 162/892=64, 4.6/1671=58...(7) H GLN 59 - QB ALA 361 far 0 83 0 - 5.7-6.3 H GLU 53 - QB ALA 61 far 0 78 0 - 7.5-8.6 H GLN 101 - QB ALA 61 far 0 65 0 - 9.2-10.8 Violated in 1 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 5.50 A increased from 4.64 A): 1 out of 5 assignments used, quality = 0.91: H LEU 96 + QG2 ILE 100 OK 91 98 93 100 4.8-5.6 3353/1609=93...(11) HE22 GLN 107 - QG2 ILE 100 far 0 68 0 - 5.9-8.1 QD PHE 92 - QG2 ILE 100 far 0 99 0 - 6.9-7.8 HE22 GLN 59 - QG2 ILE 400 far 0 96 0 - 8.6-11.0 HE22 GLN 59 - QG2 ILE 100 far 0 96 0 - 9.7-11.2 Violated in 2 structures by 0.01 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.8-3.8 4.1=83, 3.0/422=72...(17) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.2-4.8 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.50 A increased from 4.99 A): 3 out of 7 assignments used, quality = 0.83: HE21 GLN 101 + QG2 ILE 100 OK 55 89 63 99 5.1-5.9 1201/1609=72...(8) H LEU 122 + QG2 ILE 100 OK 53 99 93 57 5.3-5.6 1328/1610=38, 616/3946=30 H GLY 57 + QG2 ILE 400 OK 23 78 95 30 4.6-5.6 4.8/1616=19, 3350/1743=14 H ALA 95 - QG2 ILE 100 far 0 73 0 - 6.3-6.8 HE21 GLN 64 - QG2 ILE 400 far 0 93 0 - 9.0-9.7 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 9.4-11.1 HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.68 A increased from 4.41 A): 1 out of 3 assignments used, quality = 0.61: H VAL 104 + QG2 ILE 100 OK 61 99 100 61 3.9-4.6 725/1609=53, 3526/3501=18 H GLY 121 - QG2 ILE 100 far 0 99 0 - 6.1-6.5 H ARG 124 - QG2 ILE 100 far 0 63 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.3-3.6 1136/2.1=80, 4.3=73...(16) H GLN 59 - QG2 ILE 400 far 0 83 0 - 5.7-7.8 H GLY 127 - QG2 ILE 100 far 0 83 0 - 8.8-12.0 H ALA 116 - QG2 ILE 100 far 0 100 0 - 8.9-10.1 H GLN 59 - QG2 ILE 100 far 0 83 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QB ALA 415 far 0 100 0 - 5.4-6.1 QD2 LEU 62 - QB ALA 115 far 0 100 0 - 6.4-6.9 Violated in 20 structures by 1.10 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QB ALA 115 far 0 81 0 - 5.3-6.1 Violated in 20 structures by 1.81 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 4 assignments used, quality = 0.36: QD2 LEU 89 + QB ALA 115 OK 36 65 98 56 1.9-3.0 1287/3.1=25...(5) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.6-6.2 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.3-8.0 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 7.5-8.6 Violated in 2 structures by 0.00 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 0 out of 10 assignments used, quality = 0.00: QQG VAL 104 - QB ALA 115 far 0 78 0 - 3.3-4.4 QD2 LEU 118 - QB ALA 115 far 0 81 0 - 4.2-4.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.0-5.6 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 6.1-6.8 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 7.2-8.0 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 7.2-8.2 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.4-8.4 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 8.3-8.6 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 9.0-9.7 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 9.1-10.0 Violated in 20 structures by 0.39 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 8 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.9-2.8 1.8/1685=77, 2.3/3686=56...(15) HG LEU 89 - QB ALA 115 far 0 89 0 - 3.9-5.2 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 4.7-5.3 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.5-8.5 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 8.5-11.9 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.6-10.2 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 9.6-10.4 QB LEU 84 - QB ALA 415 far 0 99 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.85: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.0-2.7 2.3/1685=64, 2.3/1682=60...(14) HG LEU 118 + QB ALA 115 OK 44 73 63 95 3.3-3.9 3888/2.1=56, ~3942=38...(10) HB2 LEU 93 - QB ALA 115 far 2 83 3 - 3.6-5.3 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.5-4.9 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.1-6.8 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.3-6.9 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.3-7.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 8.4-8.9 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.6-3.2 2.3/1685=64, 2.3/1682=61...(15) HG LEU 93 + QB ALA 115 OK 30 100 45 67 2.2-5.0 ~3278=35, 3284/1687=26...(4) HB VAL 104 - QB ALA 115 far 0 60 0 - 4.5-6.7 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.9-6.3 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 6.8-7.3 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 1 out of 12 assignments used, quality = 0.96: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 2.2-3.3 1.8/1682=68, 2.3/3686=51...(14) QB GLU 114 - QB ALA 115 far 0 100 0 - 3.9-4.1 HB2 LEU 118 - QB ALA 115 far 0 100 0 - 3.9-5.5 QG GLU 90 - QB ALA 115 far 0 76 0 - 4.0-5.8 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.7-5.2 QB GLN 59 - QB ALA 415 far 0 99 0 - 4.8-5.7 QB GLN 105 - QB ALA 115 far 0 78 0 - 7.6-8.5 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 7.9-8.1 QB GLU 85 - QB ALA 115 far 0 99 0 - 8.0-8.6 QB GLN 59 - QB ALA 115 far 0 99 0 - 9.1-9.9 QB GLU 67 - QB ALA 415 far 0 100 0 - 9.2-9.6 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.89: HD2 PRO 109 + QB ALA 115 OK 89 93 95 100 3.9-5.0 2.3/1685=89, 2.3/1682=87...(14) Violated in 1 structures by 0.03 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.95: QD PHE 92 + QB ALA 115 OK 95 100 100 95 2.3-3.4 145=64, 2.2/1688=59...(7) HE22 GLN 107 - QB ALA 115 far 0 78 0 - 7.0-8.5 HE22 GLN 59 - QB ALA 415 far 0 99 0 - 7.0-8.0 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 7.7-8.5 H LEU 96 - QB ALA 115 far 0 95 0 - 7.8-8.8 QD PHE 92 - QB ALA 415 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.94 A increased from 3.71 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + QB ALA 115 OK 97 100 100 97 2.9-4.0 2.2/1687=76, 2.2/178=46...(6) QD PHE 50 - QB ALA 115 far 0 71 0 - 8.6-9.3 QE PHE 92 - QB ALA 415 far 0 100 0 - 8.9-9.7 Violated in 1 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.24 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.95: H GLU 114 + QB ALA 115 OK 95 97 100 99 4.1-4.2 534/3.1=78, 1277/5.0=48...(8) H LEU 118 - QB ALA 115 far 0 92 0 - 4.4-4.6 H ALA 61 - QB ALA 415 far 0 60 0 - 7.6-8.0 H ALA 61 - QB ALA 115 far 0 60 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.2-2.2 3.1=100 H VAL 104 - QB ALA 115 far 0 97 0 - 7.5-8.3 H GLY 121 - QB ALA 115 far 0 97 0 - 7.8-8.0 H GLY 128 - QB ALA 115 far 0 92 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.6-2.9 982=100, 565/3.1=54...(11) H LEU 89 - QB ALA 115 far 0 100 0 - 5.3-5.9 H GLN 59 - QB ALA 415 far 0 95 0 - 7.7-8.4 H GLN 101 - QB ALA 115 far 0 99 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.5-4.8 564/3.1=79, 536/1689=68...(9) H GLY 110 + QB ALA 115 OK 90 90 100 100 2.9-3.7 1254/1685=72...(6) H VAL 88 - QB ALA 115 far 0 71 0 - 7.6-8.1 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 7 assignments used, quality = 0.40: H ALA 116 + QB ALA 363 OK 40 63 100 64 3.1-3.6 983=50, 533/1296=17, 975/1696=15 H ALA 116 - QB ALA 117 far 0 100 0 - 4.1-4.3 H LEU 68 - QB ALA 63 far 0 64 0 - 5.8-6.3 H GLN 59 - QB ALA 63 far 0 45 0 - 7.4-8.1 H GLY 127 - QB ALA 117 far 0 81 0 - 7.5-17.1 H LEU 68 - QB ALA 417 far 0 100 0 - 7.8-8.5 H GLN 59 - QB ALA 417 far 0 81 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 3.33 A increased from 2.96 A): 1 out of 7 assignments used, quality = 0.96: H LEU 118 + QB ALA 117 OK 96 97 100 99 2.9-3.2 1304=97, 574/3.1=60 H LEU 118 - QB ALA 363 far 0 59 0 - 4.1-4.8 H GLU 114 - QB ALA 363 far 0 55 0 - 4.7-4.9 H GLU 114 - QB ALA 117 far 0 93 0 - 5.0-5.4 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.7-9.7 H GLU 85 - QB ALA 63 far 0 31 0 - 9.4-11.0 HE21 GLN 71 - QB ALA 417 far 0 83 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 2 out of 5 assignments used, quality = 0.91: H ALA 117 + QB ALA 117 OK 88 100 100 88 2.1-2.3 1296=71, 574/1304=35...(5) H ALA 117 + QB ALA 363 OK 23 63 90 40 1.9-2.9 533/1693=24, 1296=20, 2.9/522=2 H ALA 61 - QB ALA 63 far 0 40 0 - 4.8-5.4 H ALA 61 - QB ALA 417 far 0 73 0 - 7.5-7.9 H GLY 94 - QB ALA 63 far 0 59 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 1 out of 16 assignments used, quality = 0.51: HA GLU 113 + QB ALA 363 OK 51 87 100 59 3.4-3.7 4.0/3841=36, 975/1693=21...(4) HA GLU 113 - QB ALA 117 far 0 49 0 - 5.3-5.8 QA GLY 128 - QB ALA 117 far 0 43 0 - 5.5-15.1 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.7-7.3 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 7.3-14.9 HA VAL 104 - QB ALA 117 far 0 48 0 - 7.4-8.3 HD3 PRO 112 - QB ALA 363 far 0 97 0 - 8.4-8.7 QA GLY 128 - QB ALA 363 far 0 78 0 - 8.5-17.1 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 8.5-9.8 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.9-9.5 HA ARG 66 - QB ALA 417 far 0 52 0 - 8.9-9.6 HA VAL 104 - QB ALA 363 far 0 85 0 - 9.2-10.4 HA GLU 81 - QB ALA 63 far 0 89 0 - 9.2-10.8 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.4-9.7 HA3 GLY 94 - QB ALA 63 far 0 63 0 - 9.7-12.1 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 6 assignments used, quality = 0.97: H GLN 64 + QB ALA 63 OK 97 99 100 98 2.1-2.5 911=88, 179/900=48...(7) H LEU 62 - QB ALA 63 far 0 92 0 - 4.6-4.8 H GLN 64 - QB ALA 417 far 0 62 0 - 4.9-5.6 H LEU 62 - QB ALA 417 far 0 54 0 - 7.3-7.7 H LEU 93 - QB ALA 363 far 0 100 0 - 8.9-9.6 H LEU 93 - QB ALA 117 far 0 64 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.50 A increased from 4.00 A): 1 out of 4 assignments used, quality = 0.78: H LEU 65 + QB ALA 63 OK 78 81 98 99 4.1-4.3 181/1697=84, 934=81...(6) H ARG 66 - QB ALA 63 far 0 68 0 - 4.7-5.3 H LEU 65 - QB ALA 417 far 0 45 0 - 6.7-7.4 H ARG 66 - QB ALA 417 far 0 36 0 - 7.2-7.8 Violated in 2 structures by 0.01 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 3 out of 6 assignments used, quality = 0.88: H ALA 63 + QB ALA 63 OK 65 73 100 88 2.1-2.3 3.0=71, 180/1697=30...(7) H ALA 117 + QB ALA 117 OK 51 61 100 83 2.1-2.3 3.1=61, 574/3.7=29...(5) H ALA 117 + QB ALA 363 OK 29 99 90 32 1.9-2.9 1296=15, 575/1696=11...(4) H ALA 63 - QB ALA 417 far 0 40 0 - 4.9-5.3 H HIS 51 - QB ALA 63 far 0 65 0 - 9.0-10.0 H GLY 94 - QB ALA 63 far 0 76 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.8-3.1 817=97, 153/3.0=48...(8) H HIS 51 - QB ALA 55 far 0 99 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.2-2.4 3.0=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.2-4.5 H GLU 53 - QB ALA 55 far 0 65 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.77 A increased from 3.54 A): 1 out of 7 assignments used, quality = 0.56: HB2 GLU 53 + QB ALA 55 OK 56 97 65 88 3.2-4.1 2.5/1710=69...(5) QB ARG 123 - QB ALA 355 lone 12 97 88 14 2.5-4.2 2109/2106=10, ~4042=4 HG LEU 122 - QB ALA 355 far 0 60 0 - 4.3-7.6 HB VAL 104 - QB ALA 355 far 0 100 0 - 6.5-12.4 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 8.6-11.5 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 8.7-12.9 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 9.7-13.6 Violated in 8 structures by 0.10 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.56: QG GLU 53 + QB ALA 55 OK 56 99 58 99 2.6-5.0 2077=90, 2.5/1709=46...(9) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 7.8-8.5 HB2 LEU 118 - QB ALA 355 far 0 73 0 - 8.4-11.7 Violated in 10 structures by 0.63 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 - QB ALA 95 far 0 99 0 - 5.5-6.2 QD2 LEU 65 - QB ALA 395 far 0 99 0 - 7.7-8.2 Violated in 20 structures by 1.67 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 - QB ALA 95 far 0 98 0 - 5.0-5.7 QD1 LEU 65 - QB ALA 395 far 0 98 0 - 6.8-7.7 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 7.5-8.8 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 8.6-9.3 Violated in 20 structures by 1.40 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.93 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.87: QB TYR 52 + QB ALA 95 OK 87 100 90 97 3.5-4.4 2059=74, 2.3/246=55...(7) QB TYR 52 - QB ALA 395 far 0 100 0 - 5.1-5.6 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 7.1-7.9 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 8.1-9.8 Violated in 2 structures by 0.05 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 5.50 A increased from 4.71 A): 0 out of 2 assignments used, quality = 0.00: HB2 PHE 50 - QB ALA 95 poor 19 97 20 - 5.4-5.8 HB2 PHE 50 - QB ALA 395 far 0 97 0 - 8.7-9.3 Violated in 18 structures by 0.14 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 1 out of 11 assignments used, quality = 0.78: HD3 PRO 58 + QB ALA 395 OK 78 87 100 90 2.2-3.5 1.8/8166=81, 2162/3.6=35...(5) HD3 PRO 58 - QB ALA 95 far 0 87 0 - 4.5-5.2 HA3 GLY 94 - QB ALA 95 far 0 98 0 - 4.7-4.9 HD2 PRO 97 - QB ALA 95 far 0 81 0 - 6.0-6.3 HA LEU 62 - QB ALA 95 far 0 90 0 - 6.7-8.3 HA LEU 62 - QB ALA 395 far 0 90 0 - 7.8-8.7 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 8.2-10.2 HA3 GLY 94 - QB ALA 395 far 0 98 0 - 8.3-10.8 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.5-10.2 HA GLU 113 - QB ALA 95 far 0 100 0 - 8.9-9.3 HA GLU 113 - QB ALA 395 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 4.50 A increased from 3.60 A): 1 out of 4 assignments used, quality = 0.53: HA PHE 92 + QB ALA 95 OK 53 63 90 93 3.8-4.7 3232=59, 3.6/1726=47...(7) HA PHE 92 - QB ALA 395 far 0 63 0 - 7.3-8.3 HA GLU 90 - QB ALA 95 far 0 89 0 - 8.3-9.2 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.4-9.0 Violated in 1 structures by 0.01 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 0 out of 6 assignments used, quality = 0.00: HA TYR 52 - QB ALA 95 far 0 73 0 - 5.5-6.9 HA TYR 52 - QB ALA 395 far 0 73 0 - 6.7-7.6 HA PHE 50 - QB ALA 95 far 0 90 0 - 7.8-8.1 HA ALA 63 - QB ALA 95 far 0 73 0 - 9.3-11.0 HA GLN 64 - QB ALA 95 far 0 100 0 - 9.4-10.8 HA ALA 63 - QB ALA 395 far 0 73 0 - 9.7-10.2 Violated in 20 structures by 1.19 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - QB ALA 95 far 0 100 0 - 7.3-7.7 HA HIS 51 - QB ALA 395 far 0 100 0 - 9.9-10.6 Violated in 20 structures by 3.72 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 91 - QB ALA 95 far 0 99 0 - 5.5-6.7 HE22 GLN 91 - QB ALA 395 far 0 99 0 - 8.7-11.7 Violated in 20 structures by 1.91 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 91 - QB ALA 95 far 0 65 0 - 4.9-6.0 HE22 GLN 101 - QB ALA 95 far 0 93 0 - 5.9-6.4 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.9-9.2 HE21 GLN 91 - QB ALA 395 far 0 65 0 - 8.5-10.7 HE22 GLN 101 - QB ALA 395 far 0 93 0 - 9.3-12.2 Violated in 20 structures by 1.05 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.69 A increased from 3.48 A): 1 out of 6 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 98 98 100 100 2.8-3.6 3.7=99, 445/1111=63...(7) QD PHE 92 - QB ALA 95 far 12 68 18 - 3.4-4.5 HE22 GLN 59 - QB ALA 395 lone 2 57 85 5 1.9-4.1 3239/3232=4 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 4.4-5.4 QD PHE 92 - QB ALA 395 far 0 68 0 - 5.9-7.4 H LEU 96 - QB ALA 395 far 0 98 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 4.09 A increased from 3.27 A): 1 out of 5 assignments used, quality = 0.67: QE PHE 92 + QB ALA 95 OK 67 78 95 90 3.1-4.3 160=70, 167/3311=31...(5) QD PHE 50 - QB ALA 95 poor 20 100 28 73 4.0-4.5 2.2/1723=59...(4) QE PHE 92 - QB ALA 395 far 0 78 0 - 5.0-6.7 QD PHE 50 - QB ALA 395 far 0 100 0 - 6.7-7.1 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 9.6-10.4 Violated in 1 structures by 0.01 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 4.59 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.76: QE PHE 50 + QB ALA 95 OK 76 89 90 95 3.3-4.9 267=88, 2065/1713=47...(4) QE PHE 50 - QB ALA 395 far 0 89 0 - 5.3-5.7 Violated in 2 structures by 0.03 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 2.0-2.2 3.0=100 HE21 GLN 59 - QB ALA 395 far 5 97 5 - 2.9-5.0 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 3.8-5.5 H GLY 57 - QB ALA 395 far 0 96 0 - 5.5-6.9 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 5.6-6.1 H ALA 95 - QB ALA 395 far 0 93 0 - 5.6-8.6 H GLY 57 - QB ALA 95 far 0 96 0 - 6.9-7.8 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 8.2-9.7 H LEU 122 - QB ALA 95 far 0 89 0 - 8.8-10.3 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 8.9-9.4 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.58 A increased from 4.07 A): 1 out of 7 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.2-4.4 1177=98, 431/1111=87...(9) H ALA 61 - QB ALA 95 poor 10 81 55 22 3.6-5.3 3.1/3310=18, 869/1722=4 H ALA 61 - QB ALA 395 far 0 81 0 - 5.0-5.7 H ALA 117 - QB ALA 95 far 0 99 0 - 7.7-8.7 H GLY 94 - QB ALA 395 far 0 99 0 - 7.7-10.3 H GLU 90 - QB ALA 95 far 0 81 0 - 9.0-9.6 H ALA 117 - QB ALA 395 far 0 99 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 5.21 A increased from 4.90 A): 1 out of 6 assignments used, quality = 0.91: H LEU 93 + QB ALA 95 OK 91 96 95 100 5.0-5.4 3.0/3274=83, 439/3.0=77...(9) H LEU 62 - QB ALA 95 far 3 68 5 - 4.8-6.6 H LEU 62 - QB ALA 395 far 0 68 0 - 5.8-6.6 H GLN 64 - QB ALA 95 far 0 89 0 - 7.5-9.1 H LEU 93 - QB ALA 395 far 0 96 0 - 8.4-10.8 H GLN 64 - QB ALA 395 far 0 89 0 - 8.7-9.0 Violated in 1 structures by 0.01 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 0 out of 2 assignments used, quality = 0.00: H TYR 52 - QB ALA 95 far 0 100 0 - 5.7-6.1 H TYR 52 - QB ALA 395 far 0 100 0 - 8.0-8.8 Violated in 20 structures by 2.14 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.50 A increased from 5.21 A): 0 out of 2 assignments used, quality = 0.00: H PHE 92 - QB ALA 95 far 0 98 0 - 5.9-6.7 H PHE 92 - QB ALA 395 far 0 98 0 - 9.4-10.4 Violated in 20 structures by 0.70 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.92: HB3 ARG 78 + QG2 VAL 77 OK 92 98 95 98 2.8-3.5 1026/1027=46...(13) HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 7.1-8.4 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 8.5-9.0 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 9.9-11.1 Violated in 4 structures by 0.01 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 7 assignments used, quality = 0.63: QE MET 83 + QG2 VAL 77 OK 63 73 100 85 1.9-2.4 1025/1027=37...(8) HG2 ARG 78 - QG2 VAL 77 far 13 85 15 - 1.9-4.0 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 6.1-8.2 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.0-7.6 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 7.9-9.2 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 76 - QG2 VAL 77 far 0 100 0 - 4.4-4.7 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.5-5.8 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 5.9-6.8 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 7.7-8.3 Violated in 20 structures by 0.66 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 3 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.7-5.3 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 - QG2 VAL 77 far 0 76 0 - 8.4-9.2 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 8.5-9.3 Violated in 20 structures by 4.01 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 5.50 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.84: HD2 PRO 75 + QG2 VAL 77 OK 84 99 85 99 5.3-5.7 3.6/2694=81, 310/1741=72...(4) HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.1-7.7 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 7.6-8.1 Violated in 8 structures by 0.06 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.85 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 76 + QG2 VAL 77 OK 92 99 93 100 4.7-4.9 3.5/1028=87, 3.0/1741=77...(7) HA LEU 86 - QG2 VAL 77 far 0 97 0 - 9.7-10.6 Violated in 4 structures by 0.02 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 1.9-2.1 1028=99, 2763/2.1=47...(15) Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.9-2.1 1027=93, 295/1028=59...(15) H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.02 A increased from 4.73 A): 1 out of 1 assignment used, quality = 0.92: H ARG 74 + QG2 VAL 77 OK 92 98 100 93 4.5-5.1 996/1730=73, 305/1741=49...(4) Violated in 1 structures by 0.00 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.3-3.5 1007=96, 294/1028=79...(11) Violated in 0 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 0 100 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 9 assignments used, quality = 0.99: HB3 LEU 96 + QD2 LEU 96 OK 96 98 100 98 2.0-2.4 3.2=88, 3.0/3312=36...(10) QG2 ILE 100 + QD2 LEU 96 OK 72 97 75 100 2.2-3.3 3465=81, 1609/2.1=63...(18) QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 6.0-6.9 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 7.0-7.8 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 7.6-8.2 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 8.6-9.8 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 8.8-9.7 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 9.2-10.1 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 9.5-10.6 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 3 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 2.0-2.6 3949=100, 3951/2.1=70...(13) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 8.3-9.0 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 5 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 0 98 0 - 5.4-6.8 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 6.0-7.2 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 8.3-10.3 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.70: HB3 PRO 58 + QD2 LEU 96 OK 70 93 98 77 3.5-4.3 3345/3312=45...(4) HG3 GLN 101 - QD2 LEU 96 far 0 99 0 - 4.3-4.7 HB3 PRO 58 - QD2 LEU 396 far 0 93 0 - 4.5-6.4 HB2 GLN 101 - QD2 LEU 96 far 0 100 0 - 5.9-6.2 HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 6.5-6.8 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 7.1-7.9 Violated in 2 structures by 0.01 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 97 - QD2 LEU 96 far 0 85 0 - 5.5-5.8 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 8.4-9.4 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 9.3-10.2 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 9.9-13.1 Violated in 20 structures by 1.11 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 5.07 A increased from 4.27 A): 2 out of 3 assignments used, quality = 0.98: QB TYR 52 + QD2 LEU 96 OK 97 100 98 100 4.1-5.1 1713/3311=68, 2060=63...(9) QB TYR 52 + QD2 LEU 396 OK 26 100 28 94 5.0-5.5 2.3/8339=55, ~8340=40...(7) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 12 assignments used, quality = 0.92: HD3 PRO 58 + QD2 LEU 396 OK 92 97 100 95 1.7-3.4 2156/1753=41...(13) HA GLU 54 - QD2 LEU 396 far 7 65 10 - 3.7-5.8 HD2 PRO 97 - QD2 LEU 96 far 0 93 0 - 4.1-4.5 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 5.1-7.0 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.3-6.1 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 7.7-8.2 HD2 PRO 97 - QD2 LEU 396 far 0 93 0 - 8.7-9.6 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 8.7-9.4 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 9.1-10.4 HA3 GLY 94 - QD2 LEU 396 far 0 90 0 - 9.6-11.5 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 9.8-10.6 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 5.50 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.72: HA GLN 101 + QD2 LEU 96 OK 72 99 73 100 5.3-5.7 3500/2.1=99, 3502=96...(18) Violated in 7 structures by 0.05 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.7-3.1 3949/2.1=71, 2.1/1754=61...(16) QD2 LEU 96 - QG2 VAL 419 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.72 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 1.9-3.8 2.1/1753=75, 3319/2.1=74...(12) QD1 LEU 96 - QG2 VAL 419 far 0 95 0 - 9.1-10.2 Violated in 2 structures by 0.00 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 1 out of 8 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 far 0 100 0 - 5.0-7.2 HG2 PRO 58 - QG2 VAL 419 far 0 100 0 - 5.3-7.2 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 5.8-8.9 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 6.9-9.2 HB2 GLN 64 - QG2 VAL 419 far 0 89 0 - 7.0-8.5 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 7.6-9.4 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.74 A increased from 3.99 A): 1 out of 1 assignment used, quality = 0.60: QD ARG 123 + QG2 VAL 119 OK 60 85 100 70 3.6-4.8 4027/1761=54, 4042/806=34 Violated in 1 structures by 0.00 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.5-3.2 3.2=100 Violated in 1 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 4.08 A increased from 3.84 A): 1 out of 8 assignments used, quality = 0.80: HD3 PRO 58 + QG2 VAL 419 OK 80 93 90 95 2.9-5.2 2156=86, 1.8/1760=50, 834/841=34 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 4.8-8.0 HD2 PRO 97 - QG2 VAL 119 far 0 97 0 - 6.3-8.3 HD3 PRO 58 - QG2 VAL 119 far 0 93 0 - 6.9-9.2 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.7-14.5 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 9.4-13.9 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 9.9-11.7 HD2 PRO 97 - QG2 VAL 419 far 0 97 0 - 10.0-11.0 Violated in 2 structures by 0.08 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.49 A increased from 4.00 A): 1 out of 5 assignments used, quality = 0.84: HA ALA 116 + QG2 VAL 119 OK 84 93 90 100 2.9-4.6 3960/2.1=91, 3959/2.1=91...(6) HA ALA 115 - QG2 VAL 119 far 0 68 0 - 5.8-7.4 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 8.7-10.1 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 9.5-11.6 HA LEU 65 - QG2 VAL 419 far 0 99 0 - 9.9-11.6 Violated in 4 structures by 0.03 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 5.09 A increased from 4.07 A): 1 out of 8 assignments used, quality = 0.89: HD2 PRO 58 + QG2 VAL 419 OK 89 99 90 100 4.1-6.0 1.8/1758=97, 2145=96, 832/841=55 HA LEU 96 - QG2 VAL 119 far 2 85 3 - 5.0-6.7 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 5.6-6.0 HD2 PRO 58 - QG2 VAL 119 far 0 99 0 - 6.9-9.0 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 6.9-9.1 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 7.3-9.3 HA LEU 96 - QG2 VAL 419 far 0 85 0 - 8.9-10.0 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 9.4-10.9 Violated in 2 structures by 0.05 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 3.0-3.2 3.0/806=65, 3.0/3957=46...(11) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 1 out of 4 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 56 far 0 100 0 - 5.4-6.2 HA ARG 123 - QG2 THR 356 far 0 92 0 - 7.8-9.5 HA LEU 122 - QG2 THR 356 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.37 A increased from 5.06 A): 1 out of 7 assignments used, quality = 0.74: HD3 PRO 58 + QG2 THR 56 OK 74 81 100 91 5.1-5.4 4.8/827=68, 859/865=50 HA GLU 54 - QG2 THR 56 far 0 100 0 - 6.0-6.4 HD3 PRO 58 - QG2 THR 356 far 0 81 0 - 7.3-9.2 HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 7.8-8.6 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 8.6-10.3 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 9.1-9.6 HA ARG 48 - QG2 THR 56 far 0 100 0 - 9.4-10.3 Violated in 1 structures by 0.00 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.78: HG3 GLU 60 + QG2 THR 56 OK 78 81 98 99 2.5-3.5 2229=72, 3.0/2236=52...(8) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.0-6.5 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 7.5-8.0 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 8.8-9.6 Violated in 1 structures by 0.01 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 99 2.7-3.1 2078=71, 2103/2.1=56...(11) HB2 GLU 60 + QG2 THR 56 OK 73 76 100 96 3.0-3.5 2236=56, 3.0/1765=51...(7) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 5.8-6.7 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.1-8.9 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 8.5-10.4 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 4.39 A increased from 3.51 A): 1 out of 6 assignments used, quality = 0.96: HB3 GLU 60 + QG2 THR 56 OK 96 98 98 100 3.4-4.4 2233=96, 1.8/2236=87...(7) HB2 GLU 53 - QG2 THR 56 far 14 78 18 - 3.9-5.4 QB ARG 123 - QG2 THR 356 far 0 78 0 - 5.4-7.0 QB GLU 54 - QG2 THR 56 far 0 78 0 - 6.5-7.0 HG LEU 93 - QG2 THR 356 far 0 100 0 - 9.9-11.7 HB2 ARG 103 - QG2 THR 356 far 0 100 0 - 9.9-11.8 Violated in 3 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 61 - QG2 THR 56 far 0 76 0 - 5.4-5.9 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 6.2-11.9 HG LEU 122 - QG2 THR 356 far 0 87 0 - 6.8-8.4 QB ARG 46 - QG2 THR 56 far 0 99 0 - 8.0-8.9 HB3 GLU 125 - QG2 THR 356 far 0 85 0 - 9.0-14.2 HG LEU 118 - QG2 THR 356 far 0 87 0 - 9.5-10.5 QB ALA 61 - QG2 THR 356 far 0 76 0 - 9.7-10.2 Violated in 20 structures by 1.68 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.50 A increased from 4.77 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG2 THR 56 far 17 100 18 - 5.2-6.0 QE TYR 52 - QG2 THR 356 far 0 100 0 - 7.1-7.7 Violated in 15 structures by 0.08 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.65 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 3.5-4.7 1.7/1772=97, 928=93, 923/1765=64 HZ PHE 92 - QG2 THR 356 far 0 65 0 - 6.4-7.3 Violated in 2 structures by 0.00 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 - 9.6-10.4 Violated in 20 structures by 4.75 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.66: HE21 GLN 64 + QG2 THR 56 OK 66 76 98 89 3.3-3.7 1.7/1770=48, 919=41...(6) H PHE 47 - QG2 THR 56 far 0 71 0 - 10.0-10.9 Violated in 4 structures by 0.01 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 3.4-3.7 4.1=74, 3.0/704=72...(9) H HIS 51 - QG2 THR 56 far 0 83 0 - 3.8-5.0 H ALA 63 - QG2 THR 56 far 0 89 0 - 7.2-7.7 H ALA 117 - QG2 THR 356 far 0 92 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.37 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.57: HE1 HIS 51 + QG2 THR 56 OK 57 78 98 74 3.7-5.4 258/2078=56, 260/2081=41 H GLN 64 - QG2 THR 56 far 0 99 0 - 6.2-6.8 H LEU 62 - QG2 THR 56 far 0 90 0 - 7.5-7.9 Violated in 3 structures by 0.01 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.89: H GLU 53 + QG2 THR 56 OK 89 95 100 95 2.1-2.9 2093/2078=64, 61/248=53...(5) H GLU 54 - QG2 THR 56 far 0 100 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 5.04 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 4.4-5.0 865=96, 2250/2236=77...(6) Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.0-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 28 39 88 82 2.7-3.2 1635/1782=58...(10) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 7.0-8.6 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.7-3.2 1894=78, 1895/2.1=75...(11) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.9-2.7 3134=87, 3110/2.1=64...(21) HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.7-10.3 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.24: ?HB3 LEU 73 + QD2 LEU 73 OK 24 87 100 28 2.7-3.2 998/1001=11, 853/2.1=9...(4) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.56 A increased from 3.35 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 3.0-3.4 2937=85, 1635/3.2=56...(18) HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 4.2-5.3 QB LEU 84 - QD2 LEU 73 far 0 87 0 - 4.8-6.0 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.4-7.0 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.7-7.3 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 7.0-7.6 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 8.4-9.0 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.97: HA LEU 73 + QD2 LEU 73 OK 97 100 98 100 1.9-3.4 238=92, 3.0/1932=55...(31) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 8.2-8.9 Violated in 2 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 3.1-3.6 2973=91, 3062/3068=64...(16) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.50 A increased from 5.23 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 86 - QD2 LEU 73 far 4 89 5 - 5.4-6.4 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 9.0-9.3 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 9.2-10.0 Violated in 20 structures by 0.35 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 5.14 A increased from 4.11 A): 2 out of 3 assignments used, quality = 0.81: H LEU 86 + QD2 LEU 73 OK 72 72 100 100 4.1-5.2 4.6/3068=76, 1101=73...(12) HD1 TRP 72 + QD2 LEU 73 OK 33 96 35 100 4.0-5.6 226/2.1=79, 2.6/262=74...(8) HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 3.1-3.9 198=99, 2.5/207=69...(14) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 3.2-4.2 2.5/198=76, 207=65...(17) H TRP 72 - QD2 LEU 73 far 0 70 0 - 5.7-6.2 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.9-6.5 H GLU 67 - QD2 LEU 73 far 0 87 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.4-4.6 1102=100, 1106/3134=77...(12) Violated in 1 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.42 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 3.5-4.3 106=97, 1928/2.1=89...(17) H ARG 78 - QD2 LEU 73 far 0 59 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 4.5-4.7 4.9=100 H ARG 48 - QD2 LEU 73 far 0 87 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 3.1-4.7 262=99, 2.8/198=88...(11) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.95: H ALA 42 + QB ALA 42 OK 91 100 100 92 2.0-2.2 700=87, 4.4/698=17...(4) H ALA 43 + QB ALA 42 OK 37 78 75 63 2.4-2.9 698=42, 4.4/700=20...(4) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 8.2-9.9 H VAL 119 - QB ALA 102 far 0 43 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.52 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.54: H GLN 101 + QB ALA 102 OK 54 61 100 88 4.2-4.4 457/3.0=77, 469/3448=47 H GLY 127 - QB ALA 102 far 0 52 0 - 5.6-13.1 Violated in 0 structures by 0.00 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 99 2.4-2.9 242=97, 230/3.0=50...(5) H ILE 100 - QB ALA 102 far 0 100 0 - 4.3-4.7 H TRP 72 - QB ALA 42 far 0 47 0 - 7.7-8.4 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.3-9.6 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.97: H ALA 102 + QB ALA 102 OK 97 99 100 98 2.1-2.2 1210=96, 458/242=40...(5) H LEU 45 - QB ALA 42 far 0 47 0 - 4.6-4.8 H GLY 106 - QB ALA 102 far 0 76 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.72 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.67: HB2 PRO 98 + QB ALA 102 OK 67 81 100 83 3.9-4.8 2.3/3448=71, ~3437=41 QG GLN 105 - QB ALA 102 far 0 78 0 - 4.8-5.7 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 6.1-6.4 Violated in 3 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.39: QD ARG 46 + QB ALA 42 OK 39 99 100 40 3.9-4.4 694/3.7=39 QD ARG 103 - QB ALA 102 far 5 66 8 - 2.6-5.5 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.2-7.5 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.9-8.5 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.9-10.6 Violated in 3 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.5-3.7 4.0=100 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.5-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.99: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.9-3.8 4.0=100 QD1 LEU 73 + HD3 ARG 44 OK 89 100 95 94 4.3-5.5 195/186=60, 206/200=59...(5) Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.0-11.4 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 3 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 4.8-8.4 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 3.0-3.7 4.0=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 6.3-10.0 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 4 87 5 - 4.4-6.6 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.4-2.8 3.0=100 QB PRO 40 + HB2 ARG 44 OK 21 100 55 38 4.7-5.9 251/256=38 HB3 TRP 72 - HB2 ARG 44 poor 16 68 35 67 3.2-5.5 5.3/256=36, 2643/4.1=34 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 3.0-3.7 4.0=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 100 1.9-2.2 1.8/1810=88, 4.0/1846=53...(8) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 47 + HA ARG 44 OK 97 99 100 98 3.5-3.9 1.8/1809=71, 674/1846=49...(7) QD ARG 46 - HA ARG 44 far 0 71 0 - 5.9-6.7 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 0 89 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 TRP 72 - HB3 ARG 44 far 2 68 3 - 4.8-6.9 QB PRO 40 - HB3 ARG 44 far 0 100 0 - 5.7-7.2 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.9-3.8 4.0=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 6.5-8.7 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 9.8-10.8 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 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-2.5 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 6.7-9.3 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 5.9-8.7 QE MET 83 - HD2 ARG 44 far 0 63 0 - 9.1-11.2 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 9.1-12.6 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 9.3-12.3 HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 9.8-11.9 Violated in 20 structures by 2.78 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QB ARG 70 - HD2 ARG 44 far 0 100 0 - 8.8-11.8 Violated in 20 structures by 7.00 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 8.6-10.4 Violated in 20 structures by 4.28 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.99: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.3-3.0 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 54 73 90 82 4.2-6.2 195/199=57, 261/263=50 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.0-9.0 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 5 assignments used, quality = 0.70: QB ALA 43 + HG3 ARG 44 OK 70 85 93 89 4.0-5.9 3.7/707=67, 1825/3.0=47...(4) QG ARG 48 - HG3 ARG 44 far 9 63 15 - 4.9-7.7 HG LEU 45 - HG3 ARG 44 far 0 71 0 - 5.9-9.1 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.3-10.4 Violated in 2 structures by 0.05 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.32 A increased from 5.01 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 43 + HB3 ARG 44 OK 97 99 100 98 4.8-5.2 716/4.1=83, 1824/3.0=64...(5) HG LEU 45 + HB3 ARG 44 OK 27 95 45 63 4.2-6.8 1949/4.6=63 QG ARG 48 - HB3 ARG 44 far 5 90 5 - 5.1-6.2 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-2.4 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 0 92 0 - 5.3-7.8 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.8 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 48 68 90 78 3.7-6.3 5.3/263=39, 6.5/199=32...(5) QB PRO 40 - HG3 ARG 44 far 2 100 3 - 4.9-6.7 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.7 4.0=100 HB3 TRP 72 - HG2 ARG 44 far 0 68 0 - 5.2-6.4 QB PRO 40 - HG2 ARG 44 far 0 100 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 5.8-8.5 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.61: HD1 TRP 72 + HD3 ARG 44 OK 61 68 90 100 4.3-5.6 2.6/1836=76, 648/2.9=71...(7) HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 5.6-7.5 Violated in 11 structures by 0.03 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + HD3 ARG 44 OK 92 92 100 100 2.9-4.3 200=92, 2.5/186=91...(9) HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.7-3.6 186=87, 2.5/200=84...(10) QE PHE 47 + HD3 ARG 44 OK 76 93 93 88 3.7-5.5 ~1837=48, 319/3.0=31...(6) Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.50 A increased from 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 4.2-5.5 3.0/1149=81, 715/4.0=81...(9) Violated in 3 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 3.3-4.3 2.8/186=94, 253=76...(11) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.78: QD PHE 47 + HD2 ARG 44 OK 78 99 100 79 3.0-4.8 303/3.0=33, 2.2/1838=27...(5) Violated in 0 structures by 0.00 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + HD2 ARG 44 OK 92 92 100 100 3.0-4.7 200/1.8=88, 184=74...(6) HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 3.1-4.7 186/1.8=86, 185=72...(9) QE PHE 47 + HD2 ARG 44 OK 85 93 100 91 2.7-4.9 2.2/1837=68, 319/3.0=32...(5) H GLU 67 - HD2 ARG 44 far 0 100 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.8-2.9 2.9=100 H LEU 65 - HD2 ARG 44 far 0 87 0 - 9.3-13.2 H ARG 66 - HD2 ARG 44 far 0 60 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 3.3-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-2.7 4.1=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.50 A increased from 5.19 A): 0 out of 2 assignments used, quality = 0.00: HZ PHE 47 - HA ARG 44 far 2 92 3 - 5.6-5.8 HD1 TRP 72 - HA ARG 44 far 0 87 0 - 6.3-7.0 Violated in 6 structures by 0.01 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 1 out of 4 assignments used, quality = 0.92: QE PHE 47 + HA ARG 44 OK 92 97 100 94 3.8-4.0 4.5/1810=60, 4.5/1809=56...(6) H TRP 72 - HA ARG 44 far 0 95 0 - 6.4-7.1 HZ2 TRP 72 - HA ARG 44 far 0 99 0 - 6.5-7.5 H GLU 67 - HA ARG 44 far 0 60 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 3.2-3.5 676=76, 397/663=73...(7) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 4.5-4.7 663=99, 126/3.6=92...(6) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.8-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.7-3.6 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 1 assignment used, quality = 0.92: H LEU 45 + HG2 ARG 44 OK 92 100 100 92 2.2-5.0 692/1.8=78, 124/5.0=62 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 5.36 A increased from 4.76 A): 1 out of 7 assignments used, quality = 0.94: HE22 GLN 59 + HA LEU 362 OK 94 99 95 100 5.0-5.5 1.7/843=84, 866=74...(7) QD PHE 92 - HA LEU 362 far 17 100 18 - 5.3-6.3 QD PHE 92 - HA LEU 62 far 5 100 5 - 5.3-6.6 HZ PHE 92 - HA LEU 362 far 0 63 0 - 5.9-6.8 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 7.3-9.8 H PHE 50 - HA LEU 45 far 0 52 0 - 7.4-7.9 HZ PHE 92 - HA LEU 62 far 0 63 0 - 9.5-10.8 Violated in 1 structures by 0.01 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 0.97: H TRP 72 + HA LEU 73 OK 93 96 100 98 5.0-5.1 291/3.5=79, 315/3.0=74...(4) HZ2 TRP 72 + HA LEU 73 OK 58 99 60 98 5.3-6.0 198/1783=87, 195/4.1=68 QE PHE 47 - HA LEU 73 far 0 97 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 3.6-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.9-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.74: H GLY 121 + HA LEU 118 OK 74 78 100 94 3.0-3.4 619=77, 1320/4.6=26...(6) H GLY 128 - HA LEU 118 far 0 100 0 - 5.0-15.0 H VAL 104 - HA LEU 118 far 0 78 0 - 6.2-7.6 H ALA 115 - HA LEU 118 far 0 100 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.98: HE22 GLN 91 + HA GLN 91 OK 98 100 100 99 1.9-4.1 5.6=89, 1.7/1859=87 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.77: HE21 GLN 91 + HA GLN 91 OK 77 81 100 96 3.3-4.1 5.6=76, 1.7/1858=75, 433/1861=26 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.0-7.0 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.50 A increased from 5.16 A): 0 out of 3 assignments used, quality = 0.00: H ALA 95 - HA GLN 91 far 0 100 0 - 6.1-6.6 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.2-8.4 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 8.0-9.6 Violated in 20 structures by 0.43 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.93: H GLY 94 + HA GLN 91 OK 93 100 100 93 3.4-3.8 435=49, 2.9/3220=49...(5) H GLU 90 - HA GLN 91 far 0 63 0 - 5.1-5.3 H ALA 61 - HA GLN 91 far 0 93 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.7-2.9 3.0=100 H ALA 115 - HA GLN 91 far 0 92 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 4 assignments used, quality = 0.90: H LEU 93 + HA GLN 91 OK 90 92 100 97 3.5-4.1 421/3.6=79, 438/1861=72...(4) H LEU 62 - HA GLN 91 far 0 100 0 - 8.2-8.9 H GLN 64 - HA GLN 91 far 0 97 0 - 9.3-10.2 H LEU 45 - HA GLN 91 far 0 99 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.95: QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.1-2.7 3289/881=68, 440/3.0=66...(13) H LEU 96 + HA LEU 93 OK 22 100 23 99 4.2-5.0 1188/3332=69...(7) HE22 GLN 59 - HA LEU 393 far 0 87 0 - 5.0-7.9 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 8.2-9.5 QD PHE 92 - HA LEU 393 far 0 93 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 1 out of 6 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.2-3.3 431/3.6=89, 1111/3274=82...(14) HE21 GLN 101 - HA LEU 93 far 7 100 8 - 5.2-6.5 HE21 GLN 59 - HA LEU 393 far 0 100 0 - 6.3-8.5 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 6.9-9.3 H LEU 122 - HA LEU 93 far 0 68 0 - 9.2-9.9 H GLY 57 - HA LEU 393 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.4-3.5 3.6=100 H ALA 61 - HA LEU 393 far 0 68 0 - 7.7-9.5 H ALA 61 - HA LEU 93 far 0 68 0 - 7.8-9.5 H GLU 90 - HA LEU 93 far 0 90 0 - 7.8-8.3 H ALA 117 - HA LEU 93 far 0 100 0 - 7.8-8.5 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 3 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 62 - HA LEU 393 far 0 96 0 - 7.8-9.6 H LEU 62 - HA LEU 93 far 0 96 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 - HB3 LEU 45 far 0 78 0 - 5.1-6.3 Violated in 20 structures by 1.60 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.3-3.9 4.4=98, 665/1.8=90...(7) 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 2.2-3.6 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): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.3-2.6 883=99, 885/1.8=62...(11) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.5 685=91, 687/1.8=63...(13) H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.0-5.5 H LEU 93 - HB2 LEU 362 far 0 98 0 - 7.4-9.1 H LEU 62 - HB2 LEU 362 far 0 99 0 - 8.2-9.1 H LEU 93 - HB2 LEU 62 far 0 98 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.2-3.1 665=91, 667/1.8=76...(8) Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.77 A increased from 4.02 A): 1 out of 7 assignments used, quality = 0.76: HA PRO 112 + HB3 LEU 362 OK 76 76 100 100 4.1-4.7 2291/3.0=65, ~8210=51...(20) HA LEU 89 - HB3 LEU 362 far 0 81 0 - 6.3-7.0 HA GLN 59 - HB3 LEU 62 far 0 100 0 - 6.6-7.1 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 7.2-8.3 HA GLN 59 - HB3 LEU 362 far 0 100 0 - 8.6-9.0 HA LEU 89 - HB3 LEU 62 far 0 81 0 - 8.6-9.5 HA PRO 112 - HB3 LEU 62 far 0 76 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.80 A increased from 4.05 A): 2 out of 9 assignments used, quality = 0.87: HA PRO 112 + HB2 LEU 362 OK 74 76 98 100 4.3-4.9 1873/1.8=80, 2291/3.0=66...(20) HA ARG 46 + HB2 LEU 45 OK 49 73 68 100 4.0-5.3 3.0/665=84, ~667=57...(8) HA GLN 59 - HB2 LEU 62 far 0 100 0 - 5.0-5.7 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 6.4-6.8 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 7.0-7.5 HA GLN 59 - HB2 LEU 362 far 0 100 0 - 7.2-7.9 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 8.1-10.6 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 9.1-9.7 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 4.71 A increased from 3.97 A): 1 out of 2 assignments used, quality = 0.54: HA ALA 43 + HB2 LEU 45 OK 54 78 98 70 4.4-4.8 1576/665=54, 680/685=29, ~1951=9 HA GLU 90 - HB2 LEU 362 far 0 95 0 - 9.4-10.6 Violated in 3 structures by 0.02 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.6-3.6 4.1=88, 883/1.8=87...(12) H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.6-6.0 H LEU 93 - HB3 LEU 362 far 0 100 0 - 8.4-10.2 H LEU 62 - HB3 LEU 362 far 0 96 0 - 9.0-9.6 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 3 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.6-2.9 899=96, 901/1.8=81...(6) H ALA 117 - HB2 LEU 362 far 0 78 0 - 5.5-5.8 H GLU 90 - HB2 LEU 362 far 0 98 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 5.50 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.94: HA VAL 119 + HB3 LEU 122 OK 94 99 95 100 5.1-5.5 3945=98, 4006/4013=98...(5) Violated in 1 structures by 0.00 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.8-4.2 4.5=99, 1884/1.8=77...(9) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 4.1-4.7 4006/3.2=84, 4002/3.0=75...(5) 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 4.0-4.3 4.5=99 H LEU 118 - HB2 LEU 122 far 0 83 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.7-5.3 617/3986=83, 1318/3.0=77...(9) H VAL 104 + HB2 LEU 122 OK 54 98 100 55 3.4-4.9 726/3.2=34, 4.7/568=20...(4) H GLY 128 - HB2 LEU 122 far 4 89 5 - 5.1-12.2 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 86 - HB3 LEU 89 far 0 100 0 - 4.8-6.4 Violated in 20 structures by 1.28 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.78 A increased from 4.50 A): 1 out of 1 assignment used, quality = 0.54: HA LEU 86 + HB2 LEU 89 OK 54 97 100 55 3.3-4.7 3088/4.0=55 Violated in 0 structures by 0.00 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 3.4-3.7 4.6=100 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.5-10.9 H GLY 94 - HB2 LEU 89 far 0 96 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 3.7-4.2 4.6=100 H ALA 117 - HB3 LEU 89 far 0 100 0 - 7.9-9.2 H ALA 63 - HB3 LEU 389 far 0 60 0 - 8.8-10.0 H GLY 94 - HB3 LEU 89 far 0 87 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.7-3.2 2.1/1895=94, 2.1/1896=94...(11) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.0-2.4 2.1/1896=91, 2.1/1894=89...(10) 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 2 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.5-2.9 2.1/1895=92, 2.1/1894=89...(6) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 1 out of 7 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.8-3.3 1782/1894=89...(9) Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.50 A increased from 5.05 A): 1 out of 4 assignments used, quality = 0.98: HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 3.4-5.4 3.4/1897=95...(6) Violated in 0 structures by 0.00 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 3.0-3.0 2649=100, 3.0/753=95...(8) Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76...(10) Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 95 97 100 99 1.8-1.8 1918/3.2=84, 8186/3.2=51...(7) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.4-2.8 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 62 69 100 91 2.5-2.9 2.1/1920=43, 2.1/243=39...(6) QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 2 out of 15 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 2.0-2.7 1635/1.8=99, 1782/3.2=80...(12) QE MET 83 +?HB3 LEU 73 OK 85 90 100 94 2.8-3.3 1641/2679=44, 996/998=41...(6) HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 5.6-6.3 QB LEU 84 - HB2 LEU 73 far 0 95 0 - 5.8-7.2 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.1-7.9 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 6.2-8.6 HG2 ARG 70 - HB2 LEU 73 far 0 73 0 - 6.2-7.1 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 1 out of 12 assignments used, quality = 0.93: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 3.9-4.2 2956/3.2=61, ~1635=57...(21) HG3 MET 83 -?HB3 LEU 73 far 2 82 3 - 3.4-5.4 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 8.1-8.4 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 8.3-9.8 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 8.9-9.7 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.95: HA ARG 70 +?HB3 LEU 73 OK 95 95 100 100 3.3-3.8 2996/1933=99, 319/753=85...(6) Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.99: HA ARG 70 + HB2 LEU 73 OK 94 95 100 99 4.7-5.4 1904/1.8=80, 2610/4.6=67...(5) HA ARG 70 +?HB3 LEU 73 OK 77 83 100 93 3.3-3.8 2688/2679=80...(3) Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-2.4 753=100, 3.0/2649=91...(9) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 3.5-3.6 4.0=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 97 2.2-2.4 752=46, 3.0/235=41...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.4-2.8 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 85 92 100 93 2.5-2.9 1920/2.1=44, 243/2.1=43...(6) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78...(10) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 5.10 A increased from 4.08 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 3.8-5.1 1782/2.1=98, 1635/3.0=94...(11) QB LEU 84 - HG LEU 73 far 10 81 13 - 4.9-8.0 HG LEU 86 - HG LEU 73 far 8 60 13 - 4.0-7.6 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 5.5-8.6 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 7.4-8.4 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 8.1-9.9 QB ARG 48 - HG LEU 73 far 0 99 0 - 9.0-10.2 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 9.3-12.9 Violated in 3 structures by 0.00 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 88 - HG LEU 73 far 0 63 0 - 7.6-11.3 HG2 PRO 40 - HG LEU 73 far 0 63 0 - 7.6-11.1 HG3 GLU 76 - HG LEU 73 far 0 97 0 - 8.6-10.1 Violated in 20 structures by 2.22 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.7 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + HG LEU 73 OK 25 39 100 62 2.5-2.9 1635/1912=36...(6) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 7.0-10.4 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 9.9-12.5 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): 1 out of 6 assignments used, quality = 0.73: ?HB3 LEU 73 + QD1 LEU 73 OK 73 96 100 76 2.0-2.4 1932/2.1=62, 1003/4.9=14...(6) QD1 LEU 84 - QD1 LEU 73 far 7 93 8 - 2.6-3.1 QD1 LEU 87 - QD1 LEU 73 far 0 93 0 - 3.2-3.5 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 6.3-7.2 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.0-8.8 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-2.4 1895=70, 1896/2.1=64...(10) QD2 LEU 87 + QD1 LEU 73 OK 65 65 100 99 1.6-1.8 3110=61, 2.1/1921=56...(19) HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.3-8.4 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 3.0-3.2 3.2=100 ?HB3 LEU 73 + QD1 LEU 73 OK 82 92 100 90 2.0-2.4 242=36, 243/2.1=35...(6) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 1 out of 10 assignments used, quality = 0.52: HG LEU 87 + QD1 LEU 73 OK 52 65 80 99 1.9-3.8 2.1/3110=68, 2.1/3115=60...(15) HG LEU 86 - QD1 LEU 73 far 0 73 0 - 3.5-6.1 QE MET 83 - QD1 LEU 73 far 0 99 0 - 3.8-4.5 QB LEU 84 - QD1 LEU 73 far 0 68 0 - 4.7-5.1 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 5.6-6.6 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 6.8-7.6 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 6.9-7.2 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 7.7-9.3 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 8.7-9.8 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.4-10.7 Violated in 3 structures by 0.07 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.6-3.6 4.1=86, 3.0/1918=82...(35) QD ARG 74 - QD1 LEU 73 far 0 60 0 - 5.2-6.8 HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 6.9-7.5 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 3.0-3.5 2940=78, 3.8/2997=74...(13) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 6.1-7.0 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.15 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 4.6-5.2 2972=96, 2973/2.1=96...(15) Violated in 2 structures by 0.00 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: HE3 TRP 72 + QD1 LEU 73 OK 100 100 100 100 2.2-2.7 210=85, 2.5/217=58...(13) HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 2.5-3.0 217=64, 2.5/210=61...(16) Violated in 0 structures by 0.00 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 3 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 100 100 100 100 3.3-4.4 198/2.1=82, 195=77...(16) H TRP 72 + QD1 LEU 73 OK 72 76 100 95 3.5-4.0 4.6/1928=52, 291/4.9=36...(10) HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 3.1-3.5 2.4/217=69, 2.5/195=60...(16) QE PHE 47 - QD1 LEU 73 far 18 100 18 - 4.5-4.9 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 3.7-4.6 1103=100, 1102/2.1=87...(11) H ARG 46 - QD1 LEU 73 far 0 73 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.8-2.4 755=66, 1936/2.1=55...(18) Violated in 0 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 3.5-4.0 4.9=100 H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 89 97 100 92 2.7-3.2 8122/1782=53...(7) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 5.9-7.0 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.91: ?HB3 LEU 73 + QD2 LEU 73 OK 91 94 100 97 2.7-3.2 1918/2.1=92...(7) QD1 LEU 84 - QD2 LEU 73 far 2 100 3 - 3.1-4.1 QD1 LEU 87 - QD2 LEU 73 far 0 100 0 - 4.1-4.9 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.5-8.5 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 7.9-8.9 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 9.1-12.0 Violated in 3 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 +?HB3 LEU 73 OK 99 100 100 99 2.5-3.6 2997/1895=83...(9) Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.90: HE3 TRP 72 + HG LEU 73 OK 84 96 88 100 3.5-5.4 210/2.1=83, 211/2.1=67...(10) HZ3 TRP 72 + HG LEU 73 OK 39 68 58 100 4.1-5.6 217/2.1=57, ~210=55...(14) Violated in 3 structures by 0.01 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.87: HZ2 TRP 72 + HG LEU 73 OK 87 100 88 100 3.5-5.7 198/2.1=92, 195/2.1=79...(14) H TRP 72 - HG LEU 73 far 0 81 0 - 5.0-6.3 QE PHE 47 - HG LEU 73 far 0 100 0 - 6.6-7.5 H GLU 67 - HG LEU 73 far 0 81 0 - 9.3-11.0 Violated in 3 structures by 0.13 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 2.8-3.9 1928/2.1=82, 753/3.0=68...(19) H ARG 78 - HG LEU 73 far 0 65 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 5.4-6.0 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG ARG 74 far 0 28 0 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 45 + QD1 LEU 45 OK 90 100 90 100 2.1-3.2 3.1=90, 1.8/1941=52...(13) QB ALA 115 - QD1 LEU 89 far 0 51 0 - 4.2-5.0 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 7.1-10.1 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 7.2-9.8 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 8.2-10.4 Violated in 1 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.2-6.3 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 5.7-8.9 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 5.8-8.5 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 8.7-10.3 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 9.3-11.0 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.5 3.1=80, 1.8/1939=63...(12) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 3.8-5.1 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.6-6.8 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 5.2-6.6 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.1-9.7 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 7.2-8.2 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 7.8-9.9 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 8.4-9.3 QE MET 83 - QD1 LEU 89 far 0 47 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 5 assignments used, quality = 0.92: HB3 LEU 45 + QD2 LEU 45 OK 86 99 90 96 2.1-3.2 3.1=63, 1939/2.1=48...(11) QB ALA 115 + QD2 LEU 89 OK 42 96 83 53 1.9-3.0 1680=35, 3.1/1287=11...(4) HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 5.8-7.7 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 6.5-9.3 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 far 0 81 0 - 3.3-5.9 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.0-6.9 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 5.5-6.9 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 6.0-7.3 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 1 out of 9 assignments used, quality = 0.70: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HB2 LEU 45 - QD2 LEU 45 far 10 100 10 - 2.3-3.2 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 3.0-4.1 QB ARG 48 - QD2 LEU 45 far 0 65 0 - 4.4-5.2 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.4-7.6 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 6.6-8.0 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 7.2-8.1 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 7.6-8.6 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.1-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 2 out of 4 assignments used, quality = 0.80: HA ALA 42 + QD1 LEU 45 OK 74 83 98 92 2.2-3.4 1581=78, 1583/3.1=44...(5) HA GLU 90 + QD1 LEU 89 OK 21 61 58 61 2.7-5.0 ~1145=22, ~3186=18...(5) HA ALA 43 - QD1 LEU 45 far 0 99 0 - 5.2-6.0 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.3-4.2 685/3.0=76, 687/3.0=73...(11) Violated in 2 structures by 0.00 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.27 A increased from 4.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-4.1 688=95, 685/3.1=76...(12) H LEU 93 - QD1 LEU 89 far 0 45 0 - 5.6-7.9 H LEU 62 - QD1 LEU 89 far 0 60 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.50 A increased from 4.63 A): 2 out of 4 assignments used, quality = 0.70: H ALA 42 + QD1 LEU 45 OK 60 98 63 98 4.1-5.8 3.0/1581=96, ~1583=55 H ALA 43 + QD1 LEU 45 OK 26 68 40 95 4.5-5.8 3.6/1581=90, ~1875=47 H GLU 85 - QD1 LEU 89 far 0 54 0 - 6.6-7.2 H VAL 119 - QD1 LEU 89 far 0 45 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 3.7-4.5 669=100, 665/3.1=78...(8) H LEU 87 - QD1 LEU 89 poor 8 41 60 34 4.1-5.0 366/4.7=33 Violated in 1 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-4.4 3.0/764=87, 685/3.1=77...(10) H LEU 93 - QD2 LEU 89 far 2 81 3 - 4.4-5.8 H LEU 62 - QD2 LEU 389 far 0 98 0 - 9.1-9.9 H LEU 62 - QD2 LEU 89 far 0 98 0 - 9.4-10.1 Violated in 2 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.50 A increased from 4.85 A): 1 out of 3 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.8-5.6 748=100, 1958/764=87 H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.7-11.0 H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.9-10.8 Violated in 6 structures by 0.01 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 3.6-4.6 3.6/764=82, 665/3.1=81...(8) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.6-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 2 out of 5 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.8 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-2.7 3.0=100 H GLN 64 - HA LEU 62 far 0 72 0 - 4.5-5.3 H LEU 93 - HA LEU 62 far 0 64 0 - 8.0-9.3 H LEU 62 - HA LEU 362 far 0 82 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.83: H ARG 48 + HA LEU 45 OK 83 100 100 83 3.8-4.2 1954/764=47, 132/673=44 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 1.8-3.4 664/2.1=93, 4.4=83...(9) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 1.9-2.5 661=90, 664/2.9=84...(8) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.50 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.87: H ARG 103 + QD ARG 103 OK 87 90 98 100 2.0-4.5 3562/2.5=81, 3564/2.5=78...(15) H ILE 100 - QD ARG 103 far 0 95 0 - 4.8-8.2 QE PHE 47 - QD ARG 46 far 0 100 0 - 8.4-9.1 H TRP 72 - QD ARG 46 far 0 73 0 - 9.6-10.7 Violated in 1 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 5.4-6.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 1 assignment used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 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 6 assignments used, quality = 0.98: QB ARG 46 + QD ARG 46 OK 94 97 100 98 2.0-2.4 2.9=87, 2.5/1170=35...(10) HB3 ARG 103 + QD ARG 103 OK 62 80 90 87 2.0-3.3 3.4=51, 3.0/3552=28...(11) HB3 GLU 125 - QD ARG 103 far 2 97 3 - 2.8-9.0 HG LEU 122 - QD ARG 103 far 0 97 0 - 4.0-5.7 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.2-8.9 HG LEU 118 - QD ARG 103 far 0 97 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.4 2.7=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 3.0-3.2 4.0=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.4 2.7=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 3.0-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 63 - HA PHE 47 far 0 95 0 - 8.6-9.1 QG ARG 66 - HA PHE 47 far 0 60 0 - 8.8-9.5 Violated in 20 structures by 3.75 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.9-3.6 2486=99, 2.1/2487=63...(9) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 5.50 A increased from 4.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 TRP 72 - HB2 PHE 47 poor 13 97 28 48 5.5-5.9 2633/1630=28...(3) Violated in 19 structures by 0.22 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 2.0-2.4 2.8=100 HG LEU 87 - QD ARG 48 far 0 78 0 - 5.6-9.5 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 7.7-10.3 HG LEU 86 - QD ARG 48 far 0 85 0 - 7.7-10.0 HB2 ARG 108 - QD ARG 48 far 0 76 0 - 9.2-12.1 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 0 90 0 - 5.6-9.6 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.9-8.4 QG ARG 46 - QD ARG 48 far 0 90 0 - 8.1-9.3 QB ALA 95 - QD ARG 48 far 0 85 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.4 2.8=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.86 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 100 2.8-4.8 2.2/1982=76, 1987/2.1=64...(7) HE21 GLN 105 - QD ARG 48 far 0 73 0 - 5.9-7.8 Violated in 0 structures by 0.00 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.86: QE PHE 47 + QD ARG 48 OK 86 87 100 99 1.9-4.5 2.2/1981=73, 1988/2.1=60...(6) HH2 TRP 72 - QD ARG 48 far 5 97 5 - 4.8-6.8 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 6.2-8.0 H GLU 67 - QD ARG 48 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 3.8-4.6 744=99, 747/2.1=92...(5) Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 - QD ARG 48 far 0 60 0 - 7.7-10.0 Violated in 20 structures by 3.63 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 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 3.5-4.6 1981/2.1=80, 2.2/1988=72...(7) HE21 GLN 105 - QG ARG 48 far 0 93 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.87: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.5-4.4 1982/2.1=91, 2.2/1987=82...(7) HH2 TRP 72 - QG ARG 48 far 0 97 0 - 5.8-7.2 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 3.8-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 3.3-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + QB ARG 48 OK 100 100 100 100 2.8-3.5 ~1987=58, 1982/2.8=57...(8) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.3-8.2 H TRP 72 - QB ARG 48 far 0 78 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.90: HE22 GLN 91 + HA ARG 48 OK 90 97 100 93 1.8-4.7 1.7/414=93 Violated in 0 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.83: HE21 GLN 91 + HA ARG 48 OK 83 87 100 95 3.0-4.6 414=84, 1.7/1995=69 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 6.1-6.9 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.4-3.6 141/3.6=90, 770=90, 777/3.4=66 QD PHE 92 - HA ARG 48 far 0 89 0 - 8.3-8.7 HE22 GLN 59 - HA ARG 348 far 0 95 0 - 9.3-10.4 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 3.3-3.7 322/3.0=79, 1981/1185=66...(7) HE21 GLN 105 - HA ARG 48 far 0 73 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.2-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 - HA ARG 48 far 0 100 0 - 8.7-9.4 H LEU 89 - HA ARG 48 far 0 100 0 - 9.0-9.5 Violated in 20 structures by 3.15 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 2.2-3.8 2003/1.8=85, 757/760=75 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.88: HA ARG 46 + HB3 CYS 49 OK 88 92 100 96 2.0-3.3 2002/1.8=75, 757/761=73 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 4.0-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.3-3.2 4.1=99, 760/1.8=82...(4) 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 3.9-4.4 4.5=100 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.4-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.9-6.5 QB ALA 95 - HB3 PHE 50 far 0 99 0 - 6.6-7.0 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 7.8-8.7 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 9.0-9.7 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 9.0-9.7 QB ALA 95 - HB3 PHE 350 far 0 99 0 - 9.4-9.9 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.9-12.8 Violated in 20 structures by 0.73 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 5.02 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 68 + HB3 PHE 50 OK 94 100 100 94 4.1-5.0 2498=94 Violated in 2 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.50 A increased from 5.30 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 4.7-5.4 2.1/2370=99, ~2359=80...(6) QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 7.1-7.5 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 3.0-3.4 2370=100, 2359/1.8=82...(7) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 5.50 A increased from 4.96 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 - HB2 PHE 50 poor 20 100 20 - 5.4-5.8 QG ARG 48 - HB2 PHE 50 far 0 100 0 - 6.0-6.4 QB ALA 95 - HB2 PHE 350 far 0 100 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - HB2 PHE 50 far 0 100 0 - 5.5-6.5 Violated in 20 structures by 1.51 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 3.8-4.2 2359=100, 2370/1.8=89...(7) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 10.0-12.4 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 5 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.5 775=99, 772/1.8=86...(6) HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 6.3-7.8 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 6.6-8.4 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 8.1-8.6 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 4.3-4.5 4.4=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 7.6-8.3 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.7-2.7 2.6=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 6.2-7.8 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 9.0-9.4 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.5-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.6-2.8 772=100, 775/1.8=84...(7) HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 6.0-7.4 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 7.4-7.8 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 7.6-9.4 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.3 2.6=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.4-7.8 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 8.6-9.2 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 9.0-9.3 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 4.4-4.4 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 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 4.3-4.4 4.4=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.4-4.7 141/775=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 5.1-5.3 141/772=93, 2025/1.8=81 Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.7 3.0=100 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 5.9-8.0 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.0-2.1 3.7=100 HD2 HIS 51 - HA PHE 50 far 0 89 0 - 4.0-5.7 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.2 796=100, 75/81=41...(7) H ALA 63 - HA PHE 50 far 0 99 0 - 9.2-9.9 H THR 56 - HA PHE 50 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.5 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 4.9-5.9 QE PHE 47 - HA PHE 50 far 0 85 0 - 7.6-8.0 H GLU 67 - HA PHE 50 far 0 61 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.04 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.87: H GLN 101 + HA GLU 99 OK 87 90 100 97 4.7-5.0 454/3.6=82, 453/2.9=65 H GLY 127 - HA GLU 99 far 0 98 0 - 8.5-17.8 H GLN 59 - HA PHE 50 far 0 81 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.34: H ALA 102 + HA GLU 99 OK 34 79 100 43 3.8-4.1 467/2032=29, 2241/3.5=19 H LEU 62 - HA PHE 50 far 0 65 0 - 9.2-9.6 H GLY 106 - HA GLU 99 far 0 52 0 - 9.7-10.3 H LEU 45 - HA PHE 50 far 0 87 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 100 - HA GLU 99 far 0 100 0 - 6.1-6.1 QD1 ILE 100 - HA GLU 99 far 0 71 0 - 6.3-6.5 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.9-8.2 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 9.7-10.8 Violated in 20 structures by 0.92 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.8-5.3 2370/3.0=93, 2359/3.0=90...(6) HG2 ARG 44 - HA PHE 50 far 0 81 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 - HA PHE 50 far 0 65 0 - 9.3-10.8 Violated in 20 structures by 4.65 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.50 A increased from 4.65 A): 1 out of 2 assignments used, quality = 0.63: HA PHE 50 + HB3 HIS 51 OK 63 97 65 100 5.3-5.7 2041/1.8=96, 796/3.9=88 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 8.0-9.6 Violated in 9 structures by 0.06 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 4.8-7.1 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 2 assignments used, quality = 0.93: HA PHE 50 + HB2 HIS 51 OK 93 97 100 96 4.2-4.4 796/782=77, 69/4.0=58 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 9.0-10.2 QG GLU 54 - HB3 HIS 51 far 0 93 0 - 9.2-11.8 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 9.7-10.6 Violated in 20 structures by 4.17 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 5.50 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.95: QG GLU 53 + HB3 HIS 51 OK 95 100 98 98 3.6-5.6 2086/1.8=82, 2089/4.0=71 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 9.4-10.6 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 9.7-10.3 Violated in 3 structures by 0.01 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 6.2-7.5 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 9.4-10.8 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 9.6-11.3 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 9.7-10.8 Violated in 20 structures by 1.99 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HG LEU 96 - HB3 HIS 51 far 0 81 0 - 10.0-12.1 Violated in 20 structures by 5.54 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QG ARG 46 - HB3 HIS 51 far 0 71 0 - 7.4-10.2 QB ALA 95 - HB3 HIS 51 far 0 97 0 - 9.0-9.5 Violated in 20 structures by 2.92 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 8.5-9.5 Violated in 20 structures by 4.74 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.50 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.71: QG GLU 53 + HB2 HIS 51 OK 71 83 88 99 4.6-5.7 2086=83, 2043/1.8=63...(4) HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 8.0-9.3 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 9.1-9.9 Violated in 7 structures by 0.03 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 7.7-9.1 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 8.9-11.4 HG3 GLN 101 - HB2 HIS 51 far 0 65 0 - 9.8-11.5 Violated in 20 structures by 2.96 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 53 - HB2 HIS 51 far 0 95 0 - 6.2-8.1 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 9.3-9.8 Violated in 20 structures by 1.78 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 45 - HB2 HIS 51 far 0 98 0 - 9.1-13.5 QB ALA 95 - HB2 HIS 51 far 0 99 0 - 9.3-9.6 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 9.6-10.2 Violated in 20 structures by 3.16 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.8-4.0 4.0=100 QD PHE 50 - HB3 HIS 51 far 0 95 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.98: H TYR 52 + HB3 HIS 51 OK 98 100 100 98 4.0-4.3 151/3.0=82, 4.7=81, 4.6/784=47 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 2 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.3-3.6 3.9=100 H THR 56 - HB3 HIS 51 far 0 90 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-2.9 4.0=100 QD PHE 50 - HB2 HIS 51 far 0 95 0 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.1-2.4 782=98, 784/1.8=77...(4) H THR 56 - HB2 HIS 51 far 0 90 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.83 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 4.6-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 95 + QB TYR 52 OK 97 100 98 100 3.5-4.4 1713=100, 246/2.3=67...(8) QB ALA 95 - QB TYR 352 far 0 100 0 - 5.1-5.6 QG ARG 48 - QB TYR 52 far 0 100 0 - 8.9-9.7 Violated in 1 structures by 0.01 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 5.21 A increased from 4.63 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 4.1-5.1 1749=79, 3311/1713=71...(9) QD2 LEU 96 + QB TYR 352 OK 45 100 45 100 5.0-5.5 8183/2.3=98, 8182/4.0=76...(4) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 3 out of 9 assignments used, quality = 1.00: HD3 PRO 58 + QB TYR 52 OK 100 100 100 100 3.7-4.7 ~41=79, 2161/2.3=75...(9) HD2 PRO 97 + QB TYR 52 OK 67 99 68 100 4.5-5.6 49/4.0=75, 3426/2.3=74...(8) HA3 GLY 94 + QB TYR 52 OK 58 73 88 91 4.3-6.4 3.5/1114=56, 4.8/1713=56 HD3 PRO 58 - QB TYR 352 far 0 100 0 - 5.0-6.1 HA GLU 54 - QB TYR 52 far 0 85 0 - 6.5-7.0 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 6.6-8.5 HA GLU 54 - QB TYR 352 far 0 85 0 - 7.5-8.8 HD2 PRO 97 - QB TYR 352 far 0 99 0 - 8.8-9.4 HA ARG 48 - QB TYR 52 far 0 78 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 1 out of 8 assignments used, quality = 0.30: QB ALA 117 + HA GLU 114 OK 30 59 100 51 2.7-3.1 3.1/577=46, ~1292=9 QB ALA 63 - HA GLU 414 far 2 60 3 - 3.4-3.8 QB ALA 63 - HA GLN 64 far 0 62 0 - 3.6-3.9 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.4-6.0 QB ALA 117 - HA GLN 364 far 0 61 0 - 5.5-6.3 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 8.3-9.8 QB ALA 63 - HA TYR 52 far 0 95 0 - 8.6-9.4 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.1 2.3=100 QD TYR 52 - QB TYR 352 far 0 98 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-3.9 4.0=100 QE TYR 52 - QB TYR 352 far 0 100 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 3.0-3.6 72/2.5=89, 262=84...(7) QE PHE 50 - QB TYR 352 far 0 97 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.2 3.4=100 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.1-3.6 4.0=100 H GLU 54 - QB TYR 52 far 0 93 0 - 6.3-6.6 H GLU 53 - QB TYR 352 far 0 100 0 - 8.6-10.6 H GLU 54 - QB TYR 352 far 0 93 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.36 A increased from 4.76 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HA TYR 52 OK 99 100 100 100 5.1-5.4 5.7=85, ~62=65, ~149=61...(6) QE TYR 52 - HA TYR 352 far 0 100 0 - 7.4-8.0 Violated in 1 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 3.0-3.4 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 1 out of 7 assignments used, quality = 0.95: QD PHE 50 + HA TYR 52 OK 95 97 100 98 4.3-4.7 2.2/2071=85, 152/2.9=63...(4) HD2 HIS 51 - HA TYR 52 far 0 100 0 - 5.2-5.7 QD PHE 50 - HA GLN 64 far 0 64 0 - 5.8-6.3 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.9-7.4 QE PHE 92 - HA GLN 364 far 0 61 0 - 8.5-8.8 QE PHE 92 - HA TYR 352 far 0 93 0 - 8.8-9.5 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.2-10.8 Violated in 2 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 50 + HA TYR 52 OK 98 100 100 99 3.6-4.0 72=78, 262/2.5=67...(5) QE PHE 50 - HA GLN 64 far 0 69 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.92: H GLU 53 + HA TYR 52 OK 92 100 100 92 2.1-2.3 3.5=76, 61/3.7=37...(5) H GLU 54 - HA TYR 52 far 0 93 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 116 + HA ALA 117 OK 92 96 100 96 3.6-3.8 1294/2.9=79, 1624=58...(4) QG2 THR 56 - HA GLU 53 far 0 65 0 - 4.6-5.2 QG2 THR 56 - HA ALA 417 far 0 62 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 5.2-9.0 HB3 ARG 124 - QG GLU 353 far 0 100 0 - 8.1-13.8 HB ILE 100 - QG GLU 353 far 0 81 0 - 8.6-11.0 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.57: QB ALA 55 + QG GLU 53 OK 57 99 58 100 2.6-5.0 1710=98, 1709/2.5=49...(9) Violated in 10 structures by 0.58 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 2.7-3.1 2.1/2103=68, 1766=57...(11) Violated in 0 structures by 0.00 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 100 - QG GLU 353 far 0 87 0 - 6.2-8.4 HB3 LEU 96 - QG GLU 353 far 0 100 0 - 7.7-9.5 HB3 LEU 96 - QG GLU 53 far 0 100 0 - 8.6-10.4 QG2 ILE 100 - QG GLU 53 far 0 87 0 - 9.7-11.5 Violated in 20 structures by 1.40 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 4.7-5.9 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 5.20 A increased from 4.16 A): 1 out of 2 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 3.8-5.1 2078/2.5=92, 2.1/2101=86...(9) Violated in 1 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 0 out of 4 assignments used, quality = 0.00: QG2 THR 56 - HB2 GLU 53 far 16 93 18 - 3.9-5.4 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.3-10.7 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.7-10.7 Violated in 16 structures by 0.44 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.1 2.5=100 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.4-8.1 QB ALA 117 - QB ARG 370 far 0 60 0 - 8.8-9.4 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 9.4-10.6 HB2 LEU 96 - HB2 GLU 353 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.89: HA TYR 52 + QG GLU 53 OK 89 100 100 89 3.3-3.9 2073/2093=71...(3) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 5.4-6.8 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 1 out of 8 assignments used, quality = 0.57: HA GLU 54 + QG GLU 53 OK 57 100 58 100 4.5-6.1 4.6/1710=77, ~2097=65...(12) HD2 PRO 97 - QG GLU 53 far 0 99 0 - 6.3-8.4 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.4-7.8 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 6.8-10.0 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 8.6-10.5 QA GLY 128 - QG GLU 353 far 0 96 0 - 9.2-18.7 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 9.4-10.3 HA GLU 54 - QG GLU 353 far 0 100 0 - 9.9-11.2 Violated in 10 structures by 0.25 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.50 A increased from 5.03 A): 1 out of 1 assignment used, quality = 0.87: HB2 HIS 51 + QG GLU 53 OK 87 100 88 100 4.6-5.7 2048=83, 1.8/2043=82...(4) Violated in 7 structures by 0.03 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.50 A increased from 5.20 A): 1 out of 2 assignments used, quality = 0.81: QE TYR 52 + QG GLU 53 OK 81 99 83 100 5.3-6.0 2.2/2088=93...(5) QE TYR 52 - QG GLU 353 far 0 99 0 - 7.3-8.3 Violated in 7 structures by 0.06 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.91: QD TYR 52 + QG GLU 53 OK 91 99 93 99 4.4-4.7 61/2093=74, 3.7/2084=61...(6) QD TYR 52 - QG GLU 353 far 0 99 0 - 8.8-9.9 Violated in 4 structures by 0.01 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.73 A increased from 4.21 A): 1 out of 3 assignments used, quality = 0.80: HD2 HIS 51 + QG GLU 53 OK 80 100 93 87 3.7-5.0 4.2/258=56, 4.0/2086=45 QD PHE 50 - QG GLU 53 far 0 93 0 - 6.2-6.6 QE PHE 92 - QG GLU 353 far 0 97 0 - 9.7-10.9 Violated in 2 structures by 0.03 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.50 A increased from 5.27 A): 1 out of 1 assignment used, quality = 0.21: QE PHE 50 + QG GLU 53 OK 21 76 38 74 5.2-5.9 797/2093=52, 72/2084=45 Violated in 17 structures by 0.17 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 1.5-3.8 814=91, 3.6/1710=61...(10) H HIS 51 - QG GLU 53 far 0 100 0 - 5.1-6.3 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 1 assignment used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 2.0-2.6 258=90, 260/2.5=79...(7) Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.98: H GLU 53 + QG GLU 53 OK 98 100 100 98 2.0-2.9 801=62, 2.9/96=53...(9) H GLU 54 - QG GLU 53 far 0 97 0 - 3.6-4.3 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.0-4.4 816=85, 2091/2.5=84...(7) H HIS 51 - HB3 GLU 53 far 0 97 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.94: H GLU 53 + HB3 GLU 53 OK 90 99 93 98 3.0-3.9 803=80, 2093/2.5=65...(6) H GLU 54 + HB3 GLU 53 OK 41 89 48 98 2.2-4.0 2097/1.8=75, 718/3.0=51...(7) Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 1.9-3.9 815=94, 2091/2.5=83...(7) H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.9-9.1 H ALA 63 - QB ARG 70 far 0 86 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.77: H GLU 54 + HB2 GLU 53 OK 77 89 100 87 1.8-3.2 718/3.0=49, 4.6=45...(6) H GLU 53 - HB2 GLU 53 far 17 99 18 - 2.9-4.1 H ARG 44 - QB ARG 70 far 0 46 0 - 8.8-9.6 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 98 2.3-2.7 4.0=86, 222/3.4=39...(8) H ARG 74 - QB ARG 70 far 0 74 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 2.9=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.2-3.0 718=87, 2097/3.0=50...(6) H GLU 54 - HA GLU 353 far 0 89 0 - 8.6-12.6 H GLU 53 - HA GLU 353 far 0 99 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.96: HB3 GLU 53 + HB THR 56 OK 96 97 100 100 2.0-4.1 2.5/2103=80, 1.8/2102=79...(8) HG2 ARG 123 - HB THR 356 far 0 83 0 - 5.2-7.8 HB3 ARG 124 - HB THR 356 far 0 100 0 - 8.4-13.7 HB ILE 100 - HB THR 356 far 0 95 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.56 A increased from 4.06 A): 1 out of 4 assignments used, quality = 0.78: HB2 GLU 53 + HB THR 56 OK 78 78 100 100 2.2-4.4 2.5/2103=80, 1.8/2101=78...(10) QB GLU 54 - HB THR 56 far 0 78 0 - 5.7-6.7 QB ARG 123 - HB THR 356 far 0 78 0 - 5.8-7.7 HB3 GLU 60 - HB THR 56 far 0 98 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: QG GLU 53 + HB THR 56 OK 99 100 100 100 1.6-2.3 2078/2.1=72, 2.5/2102=54...(9) HB2 GLU 60 - HB THR 56 far 0 78 0 - 5.7-6.2 HB3 GLN 64 - HB THR 56 far 0 99 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 60 - HB THR 56 far 0 100 0 - 7.0-7.9 HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.3-8.7 HB2 PRO 58 - HB THR 356 far 0 92 0 - 9.8-10.3 Violated in 20 structures by 2.67 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 60 - HB THR 56 far 0 95 0 - 5.5-6.6 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.3-8.7 HB2 PRO 58 - HB THR 356 far 0 68 0 - 9.8-10.3 Violated in 20 structures by 1.51 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.9-4.1 1707/3.0=76, 5.0=64...(8) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.84 A increased from 4.55 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + HA THR 56 OK 100 100 100 100 3.4-4.8 2078/704=82, 2103/110=80...(12) HB2 GLU 60 - HA THR 56 far 6 78 8 - 4.9-5.7 HB2 LEU 118 - HA THR 356 far 0 65 0 - 8.4-10.9 HB3 GLN 64 - HA THR 56 far 0 99 0 - 9.0-10.2 Violated in 4 structures by 0.01 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.50 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.87: HG3 GLU 60 + HA THR 56 OK 87 100 88 100 4.7-5.8 2229/704=92, ~2231=61...(7) QG GLU 99 - HA THR 356 far 0 97 0 - 9.6-11.1 Violated in 2 structures by 0.02 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.36 A increased from 5.04 A): 1 out of 6 assignments used, quality = 0.61: QB ARG 123 + HA THR 356 OK 61 87 93 75 3.5-5.6 2.5/2110=75 HB2 GLU 53 - HA THR 56 far 15 87 18 - 4.2-6.6 HB3 GLU 60 - HA THR 56 far 12 95 13 - 4.9-5.8 QB GLU 54 - HA THR 56 far 0 68 0 - 6.8-7.2 HB VAL 104 - HA THR 356 far 0 68 0 - 8.4-12.4 HB2 ARG 103 - HA THR 356 far 0 100 0 - 8.8-11.6 Violated in 3 structures by 0.02 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 1 out of 4 assignments used, quality = 0.61: HG2 ARG 123 + HA THR 356 OK 61 89 95 72 2.5-5.4 2.5/2109=72 HB ILE 100 - HA THR 356 far 0 73 0 - 7.7-9.9 HB2 LEU 122 - HA THR 356 far 0 98 0 - 7.8-10.1 HG2 ARG 103 - HA THR 356 far 0 99 0 - 9.0-11.8 Violated in 1 structures by 0.01 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 54 - HA THR 56 far 0 97 0 - 6.4-7.2 HD3 PRO 58 - HA THR 56 far 0 68 0 - 7.2-7.2 QA GLY 128 - HA THR 356 far 0 100 0 - 9.6-17.4 HD2 PRO 97 - HA THR 356 far 0 76 0 - 9.8-11.1 HD3 PRO 58 - HA THR 356 far 0 68 0 - 9.9-13.0 Violated in 20 structures by 1.30 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 96 - QB ALA 355 far 0 83 0 - 4.6-10.2 HB2 ARG 124 - QB ALA 355 far 0 100 0 - 4.8-9.2 HB3 ARG 103 - QB ALA 355 far 0 78 0 - 6.9-10.8 Violated in 20 structures by 2.98 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.92 A increased from 4.63 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.8-4.9 4.6=100 QA GLY 128 - QB ALA 355 far 0 99 0 - 5.6-15.1 HD2 PRO 97 - QB ALA 355 far 0 95 0 - 6.6-9.0 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.8-8.1 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 9.8-12.3 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 10.0-13.0 Violated in 2 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: QG2 THR 56 - HA ALA 55 far 0 85 0 - 5.9-6.1 Violated in 20 structures by 1.74 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.93: QB GLU 54 + HA ALA 55 OK 93 100 100 93 4.0-4.1 808/3.0=79, 2.5/2117=66 HB2 ARG 103 - HA ALA 355 far 0 85 0 - 7.9-10.1 HB3 PRO 97 - HA ALA 355 far 0 83 0 - 8.1-11.1 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.3-9.3 HG LEU 93 - HA ALA 355 far 0 87 0 - 10.0-14.8 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 5 assignments used, quality = 0.00: HG LEU 122 - HA ALA 355 far 0 96 0 - 5.8-7.0 HB2 ARG 124 - HA ALA 355 far 0 71 0 - 6.3-12.5 HB3 ARG 103 - HA ALA 355 far 0 99 0 - 8.5-10.8 HB3 GLN 101 - HA ALA 355 far 0 63 0 - 9.6-13.1 HB3 GLU 125 - HA ALA 355 far 0 95 0 - 9.8-12.8 Violated in 20 structures by 1.10 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 5 assignments used, quality = 0.97: HA GLU 54 + HA ALA 55 OK 97 100 100 97 4.5-4.6 2.5/2115=74, 813/3.6=57...(6) HD2 PRO 97 - HA ALA 355 far 0 95 0 - 5.9-9.0 QA GLY 128 - HA ALA 355 far 0 99 0 - 6.0-16.8 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.2-8.3 HD3 PRO 58 - HA ALA 355 far 0 90 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 98 2.5-3.0 3.6/110=69, 4.7=68...(7) HE21 GLN 64 - HB THR 56 far 0 99 0 - 6.2-6.8 H LEU 122 - HB THR 356 far 0 100 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.2-2.4 4.0=87, 3.0/110=71...(10) H HIS 51 - HB THR 56 far 0 98 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.79: H GLU 53 + HB THR 56 OK 79 83 100 95 1.6-3.4 4.5/2103=60, 4.1/2102=58...(5) H GLN 59 - HB THR 56 far 0 78 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.5-3.6 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.2-6.3 H LEU 122 - HA THR 356 far 0 99 0 - 6.2-8.4 HE21 GLN 59 - HA THR 356 far 0 85 0 - 9.8-12.6 H ALA 95 - HA THR 356 far 0 76 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.8-2.9 3.0=100 H HIS 51 - HA THR 56 far 0 100 0 - 7.7-9.3 H ALA 63 - HA THR 56 far 0 99 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 5.42 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.72: H GLY 57 + HA ALA 55 OK 72 81 100 89 3.8-5.2 8151/2.1=83, 2185/2117=34 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 8.7-12.4 H ALA 95 - HA ALA 355 far 0 85 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.9-2.9 3.0=100 H ASP 120 - HA ALA 355 far 0 90 0 - 6.9-8.5 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 2.7-2.9 2.9=100 H ALA 95 - HA3 GLY 357 far 0 100 0 - 6.3-8.0 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 7.3-9.0 H LEU 122 - HA3 GLY 357 far 0 60 0 - 7.4-9.2 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 8.7-10.5 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 8.9-10.1 H ALA 95 - HA3 GLY 57 far 0 100 0 - 9.2-10.0 H GLY 57 - HA3 GLY 357 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 9 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.4 2.9=100 H ALA 95 - HA2 GLY 357 far 0 98 0 - 7.1-7.9 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 7.7-8.9 HE21 GLN 59 - HA2 GLY 357 far 0 100 0 - 7.7-9.5 H GLY 57 - HA2 GLY 357 far 0 99 0 - 8.5-11.2 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 8.6-9.8 H LEU 122 - HA2 GLY 357 far 0 78 0 - 8.8-10.5 H ALA 95 - HA2 GLY 57 far 0 98 0 - 9.0-9.3 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 5 assignments used, quality = 0.87: H GLU 53 + HA2 GLY 57 OK 70 95 100 74 3.4-5.0 2130/1.8=44, 159/2.9=31...(4) H GLN 59 + HA2 GLY 57 OK 56 60 100 94 3.9-4.4 170/1.8=55, 831=53...(4) H GLU 54 - HA2 GLY 57 far 0 73 0 - 5.4-6.5 H GLN 59 - HA2 GLY 357 far 0 60 0 - 6.3-8.3 H GLU 53 - HA2 GLY 357 far 0 95 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.79: H GLN 59 + HA3 GLY 57 OK 55 60 100 92 3.5-4.5 170=55, 831/1.8=52...(4) H GLU 53 + HA3 GLY 57 OK 52 95 90 61 4.3-5.8 2129/1.8=38, 159/2.9=27 H GLN 59 - HA3 GLY 357 far 0 60 0 - 6.5-9.1 H GLU 54 - HA3 GLY 57 far 0 73 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 - HB2 PRO 58 far 0 99 0 - 5.6-6.3 QG2 VAL 119 - HB2 PRO 358 far 0 99 0 - 5.6-6.8 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.7-10.8 Violated in 20 structures by 1.28 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 116 - HB2 PRO 358 far 0 100 0 - 7.3-7.6 QB ALA 116 - HB2 PRO 58 far 0 100 0 - 7.5-7.9 Violated in 20 structures by 2.58 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 119 - HB2 PRO 58 far 0 100 0 - 5.3-6.0 QG1 VAL 119 - HB2 PRO 358 far 0 100 0 - 6.3-7.8 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.8-11.5 Violated in 20 structures by 0.81 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 9 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100 HD3 PRO 58 + HB2 PRO 358 OK 100 100 100 100 3.7-4.0 2155=50, 2141/1.8=42...(23) HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 6.4-7.2 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 6.7-7.4 HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 7.9-11.1 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 7.9-9.9 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 8.1-9.9 HA3 GLY 94 - HB2 PRO 358 far 0 63 0 - 9.2-12.1 HA ARG 48 - HB2 PRO 58 far 0 87 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.9-3.9 3.0=100 HD2 PRO 58 + HB2 PRO 358 OK 88 97 90 100 4.3-5.5 2158/2.3=44, 2.3/122=42...(23) HA TYR 52 - HB2 PRO 58 far 0 100 0 - 5.4-6.3 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 116 - HB2 PRO 58 far 0 100 0 - 8.0-8.6 HA ALA 116 - HB2 PRO 358 far 0 100 0 - 8.3-9.2 Violated in 20 structures by 3.33 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: HA PHE 50 - HB2 PRO 58 far 0 85 0 - 8.1-9.9 Violated in 20 structures by 5.16 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 0 out of 5 assignments used, quality = 0.00: QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.2-5.8 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 7.9-8.4 QB ALA 116 - HB3 PRO 358 far 0 99 0 - 8.2-8.4 QB ALA 116 - HB3 PRO 58 far 0 99 0 - 8.9-9.3 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 9.4-12.7 Violated in 20 structures by 1.62 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 - HB3 PRO 58 far 0 98 0 - 6.0-6.7 QG1 VAL 119 - HB3 PRO 358 far 0 98 0 - 7.1-8.2 Violated in 20 structures by 1.67 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 - HB3 PRO 358 far 0 99 0 - 5.9-6.9 QG2 VAL 119 - HB3 PRO 58 far 0 99 0 - 6.0-7.1 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 9.7-11.7 Violated in 20 structures by 1.71 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 8 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 58 + HB3 PRO 358 OK 100 100 100 100 3.9-4.1 1751/1747=45, 2.3/126=42...(24) HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 5.3-5.9 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 6.2-7.1 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 6.8-8.6 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 7.2-9.0 HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 7.6-10.7 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 58 + HB3 PRO 358 OK 62 100 63 100 4.1-5.4 2.3/126=42, 2158/2.3=41...(25) HA TYR 52 - HB3 PRO 58 poor 20 100 25 79 4.1-5.2 3.7/245=55, 2068/232=23...(5) HA TYR 52 - HB3 PRO 358 far 0 100 0 - 7.9-9.9 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 9 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.0 3.0=100 HB3 PRO 58 + HD2 PRO 358 OK 22 99 23 100 4.1-5.4 126/2.3=41, 2.3/2158=39...(25) QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.3-5.5 QB GLN 59 - HD2 PRO 358 far 0 63 0 - 5.3-7.4 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 7.2-9.7 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 8.5-9.5 HG3 GLN 101 - HD2 PRO 358 far 0 60 0 - 8.5-10.6 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 9.7-11.1 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PRO 58 + HD2 PRO 358 OK 77 100 78 100 4.3-5.5 2.3/2158=42, 2135=41...(24) HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 8.1-8.8 HG2 GLN 101 - HD2 PRO 358 far 0 73 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 5.12 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.89: QG2 VAL 119 + HD2 PRO 358 OK 89 99 90 100 4.1-6.0 1760=98, 2156/1.8=96...(4) QG2 VAL 119 - HD2 PRO 58 far 0 99 0 - 6.9-9.0 Violated in 3 structures by 0.09 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 58 - HD2 PRO 358 far 10 100 10 - 3.0-6.3 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 4.3-6.1 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 5.5-7.9 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 6.4-7.5 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 7.5-8.8 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.0-9.7 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 7 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 99 2.3-2.3 3.7=97, 831/832=36...(4) HA GLU 53 - HD2 PRO 58 far 0 98 0 - 4.5-6.4 HA2 GLY 57 - HD2 PRO 358 far 0 90 0 - 4.7-7.8 HA THR 56 - HD2 PRO 58 far 0 60 0 - 6.9-7.2 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.6-8.4 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 7.8-9.4 HA THR 56 - HD2 PRO 358 far 0 60 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 3.7-3.9 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 0 99 0 - 5.6-9.2 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 58 - HD2 PRO 358 far 0 100 0 - 6.4-6.7 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 4 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 - 3.0-6.3 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.5-6.2 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.9-3.2 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 0 99 0 - 5.6-9.7 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA PRO 58 - HD3 PRO 358 far 0 100 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.01 A increased from 3.56 A): 3 out of 6 assignments used, quality = 1.00: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-3.9 3.0=100 HB3 PRO 58 + HD3 PRO 358 OK 86 96 90 100 3.9-4.1 2141=41, 126/2.3=38...(24) QB GLN 59 + HD3 PRO 58 OK 73 76 100 96 3.8-4.1 3.2/834=56, ~832=36...(9) QB GLN 59 - HD3 PRO 358 far 0 76 0 - 4.8-7.5 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 7.1-9.2 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 58 - HD3 PRO 358 far 10 100 10 - 1.6-4.4 HB VAL 119 - HD3 PRO 358 far 0 99 0 - 4.1-6.3 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.6-8.0 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 7.1-9.6 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 8.4-9.8 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100 HB2 PRO 58 + HD3 PRO 358 OK 99 100 100 100 3.7-4.0 2134=43, 122/2.3=40...(23) HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 7.5-8.5 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.88: QG2 VAL 119 + HD3 PRO 358 OK 88 99 90 99 2.9-5.2 1758=92, 1753/1751=59...(4) QG2 VAL 119 - HD3 PRO 58 far 0 99 0 - 6.9-9.2 Violated in 2 structures by 0.11 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 9 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-2.3 2.3=100 HD3 PRO 58 - HG2 PRO 358 far 10 100 10 - 1.6-4.4 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 5.4-9.0 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.9-8.0 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.1-7.1 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 7.0-7.5 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 7.8-9.4 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 58 + HG2 PRO 358 OK 98 100 100 99 3.1-3.6 995=47, 3.0/126=30...(22) HA TYR 52 - HG2 PRO 58 far 0 100 0 - 5.8-6.7 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 6.2-7.6 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 4.0-4.0 3.8=100 HA PRO 58 + HG2 PRO 358 OK 51 99 53 98 4.2-5.7 2.3/126=42, 2.3/122=40...(13) Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 3.6-4.1 48/1.8=96, ~41=88...(14) QE TYR 52 + HD3 PRO 358 OK 89 96 100 94 3.9-5.1 240/1751=47, 2180/1.8=36...(9) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + HD3 PRO 58 OK 90 90 100 100 3.2-3.4 41/1.8=90, 243/2.3=85...(18) QD TYR 52 - HD3 PRO 358 far 9 90 10 - 4.6-5.3 Violated in 0 structures by 0.00 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.90: H LEU 96 + HD3 PRO 358 OK 90 100 90 100 4.5-6.4 1189/1751=82...(8) HE22 GLN 59 - HD3 PRO 358 far 0 81 0 - 6.7-7.4 QD PHE 92 - HD3 PRO 358 far 0 89 0 - 7.0-8.1 HE22 GLN 59 - HD3 PRO 58 far 0 81 0 - 7.2-8.1 H LEU 96 - HD3 PRO 58 far 0 100 0 - 7.6-8.4 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 8.8-10.3 Violated in 3 structures by 0.09 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 1 out of 9 assignments used, quality = 0.97: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.1-4.5 4.8=100 H ALA 95 - HD3 PRO 358 far 0 96 0 - 5.4-6.8 HE21 GLN 59 - HD3 PRO 358 far 0 99 0 - 6.6-8.4 H GLY 57 - HD3 PRO 358 far 0 97 0 - 6.9-9.6 HE21 GLN 59 - HD3 PRO 58 far 0 99 0 - 7.3-9.0 HE21 GLN 101 - HD3 PRO 358 far 0 100 0 - 7.4-9.8 H ALA 95 - HD3 PRO 58 far 0 96 0 - 7.9-8.2 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.0-9.8 H LEU 122 - HD3 PRO 358 far 0 85 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-2.9 834=89, 832/1.8=84...(13) H GLN 59 - HD3 PRO 358 far 9 89 10 - 4.1-6.6 H GLN 101 - HD3 PRO 358 far 0 97 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.34 A increased from 5.03 A): 1 out of 9 assignments used, quality = 0.31: H LEU 96 + HG3 PRO 358 OK 31 71 90 49 4.7-7.8 2162/2.3=35, ~3344=21 HE22 GLN 59 - HG3 PRO 58 far 5 100 5 - 5.3-6.1 HE22 GLN 59 - HG3 PRO 358 far 2 100 3 - 5.4-6.1 HZ PHE 92 - HG3 PRO 358 far 0 87 0 - 6.1-7.2 H LEU 96 - HG3 PRO 58 far 0 71 0 - 6.1-7.1 HZ PHE 92 - HG3 PRO 58 far 0 87 0 - 6.6-8.7 QD PHE 92 - HG3 PRO 358 far 0 99 0 - 6.6-7.7 QD PHE 92 - HG3 PRO 58 far 0 99 0 - 6.9-8.7 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.3-9.5 Violated in 3 structures by 0.23 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 99 100 100 100 1.8-2.5 836/1.8=91, 832/2.3=76...(5) H GLN 59 + HG3 PRO 358 OK 75 100 100 75 2.2-4.4 2178/1.8=34, 2176/2.3=29...(4) H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.2-6.4 H GLN 101 - HG3 PRO 358 far 0 100 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 4 assignments used, quality = 0.00: H GLU 53 - HG3 PRO 58 far 0 89 0 - 5.8-8.1 H GLU 53 - HG3 PRO 358 far 0 89 0 - 6.9-8.5 H GLU 54 - HG3 PRO 58 far 0 99 0 - 7.9-10.3 H GLU 54 - HG3 PRO 358 far 0 99 0 - 8.9-10.4 Violated in 20 structures by 1.33 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.92: QE TYR 52 + HB2 PRO 58 OK 90 97 93 100 4.4-5.4 232/1.8=97, 48/3.0=92...(12) QE TYR 52 + HB2 PRO 358 OK 20 97 23 93 5.0-6.7 2179/2.3=35, 2173/1.8=35...(7) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 5.07 A increased from 4.27 A): 1 out of 7 assignments used, quality = 0.61: HE22 GLN 59 + HB2 PRO 358 OK 61 98 95 65 4.5-5.2 167/4.2=58, 6.7/2172=16 HE22 GLN 59 - HB2 PRO 58 far 0 98 0 - 5.6-6.7 QD PHE 92 - HB2 PRO 58 far 0 95 0 - 5.8-7.4 HZ PHE 92 - HB2 PRO 58 far 0 95 0 - 6.6-7.4 HZ PHE 92 - HB2 PRO 358 far 0 95 0 - 7.0-7.4 QD PHE 92 - HB2 PRO 358 far 0 95 0 - 7.6-8.3 H PHE 50 - HB2 PRO 58 far 0 97 0 - 8.0-10.3 Violated in 4 structures by 0.02 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 92 - HB2 PRO 58 far 0 97 0 - 5.8-6.8 QE PHE 92 - HB2 PRO 358 far 0 97 0 - 6.7-7.1 Violated in 20 structures by 0.99 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 - HB2 PRO 58 far 0 100 0 - 9.1-10.1 H VAL 119 - HB2 PRO 358 far 0 100 0 - 9.8-11.2 Violated in 20 structures by 3.60 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.7-3.4 4.3=100 H GLN 59 + HB2 PRO 358 OK 94 100 100 94 2.8-3.6 2178/2.3=37, 2176/1.8=37...(7) H GLN 101 - HB2 PRO 58 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 3.1-4.2 48/3.0=89, 2.2/245=89...(15) QE TYR 52 + HB3 PRO 358 OK 77 92 90 93 4.3-6.1 2179/2.3=37, 2160/3.0=36...(8) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.72 A increased from 4.20 A): 1 out of 9 assignments used, quality = 0.64: H LEU 96 + HB3 PRO 58 OK 64 71 100 91 3.9-4.6 3.0/3345=65, 4.7/1747=49...(5) HE22 GLN 59 - HB3 PRO 358 far 0 100 0 - 5.8-6.8 QD PHE 92 - HB3 PRO 58 far 0 99 0 - 7.1-8.6 HE22 GLN 59 - HB3 PRO 58 far 0 100 0 - 7.3-8.4 H LEU 96 - HB3 PRO 358 far 0 71 0 - 7.5-10.2 H PHE 50 - HB3 PRO 58 far 0 92 0 - 7.7-10.1 HZ PHE 92 - HB3 PRO 358 far 0 87 0 - 8.0-8.4 HZ PHE 92 - HB3 PRO 58 far 0 87 0 - 8.1-8.8 QD PHE 92 - HB3 PRO 358 far 0 99 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 92 - HB3 PRO 58 far 0 99 0 - 7.0-8.1 QE PHE 92 - HB3 PRO 358 far 0 99 0 - 7.7-8.2 HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 9.4-10.4 Violated in 20 structures by 1.72 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 3.8-4.2 4.3=98, 836/2.3=81...(6) H GLN 59 + HB3 PRO 358 OK 71 96 85 88 4.2-4.8 2178/2.3=31, 2166/2.3=30...(7) H GLN 101 - HB3 PRO 58 far 0 100 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 7 assignments used, quality = 0.00: H GLU 53 - HG2 PRO 58 far 0 79 0 - 5.1-7.5 H GLU 53 - HG2 PRO 358 far 0 79 0 - 5.9-8.0 H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.4-6.8 H GLU 54 - HG2 PRO 58 far 0 96 0 - 6.6-9.5 H GLU 54 - HG2 PRO 358 far 0 96 0 - 7.3-9.2 H ALA 55 - HG2 PRO 58 far 0 64 0 - 8.1-9.8 H ALA 55 - HG2 PRO 358 far 0 64 0 - 8.7-9.5 Violated in 20 structures by 0.41 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.99: H GLN 59 + HG2 PRO 58 OK 97 98 100 99 3.4-4.0 832/2.3=75, 834/2.3=75...(8) H GLN 59 + HG2 PRO 358 OK 76 98 88 89 3.3-4.6 2166/1.8=33, 2176/2.3=29...(7) H GLN 101 - HG2 PRO 358 far 0 99 0 - 9.3-12.8 H GLN 101 - HG2 PRO 58 far 0 99 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 2.9-3.6 48/2.3=97, 232/2.3=94...(13) QE TYR 52 + HG2 PRO 358 OK 89 96 100 93 3.2-4.3 48/2158=42, 2160/2.3=39...(7) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 1.9-2.8 2.2/41=98, 48=84...(18) QE TYR 52 + HD2 PRO 358 OK 86 92 100 93 3.8-4.5 2160/1.8=42, 2179/2.3=37...(9) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.8-3.9 832=78, 2164/1.8=72...(13) H GLN 59 - HD2 PRO 358 far 0 78 0 - 5.0-6.5 H GLN 101 - HD2 PRO 358 far 0 92 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 85 87 100 98 4.3-4.4 721/2.9=83, 3.4/2085=45...(6) HA ALA 55 + HA GLU 54 OK 60 63 100 95 4.5-4.6 2117=56, 3.6/813=53...(6) HA THR 56 - HA GLU 54 far 0 100 0 - 6.4-7.2 HA GLU 53 - HA GLU 354 far 0 87 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 4.21 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + HA GLU 54 OK 93 100 100 93 3.3-4.0 2.2/2184=56, 2193/2.5=37...(7) QE TYR 52 - HA GLU 354 poor 15 100 50 29 4.1-5.1 2190/3.5=15, 2193/2.5=9...(4) Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.90 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 52 + HA GLU 54 OK 97 100 100 97 4.5-4.8 2.2/2183=76, 63/813=44...(7) QD TYR 52 - HA GLU 354 far 0 100 0 - 6.0-7.2 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 4 assignments used, quality = 0.98: H GLY 57 + HA GLU 54 OK 98 100 100 98 4.0-4.5 4.4/813=52, 821=52...(8) HE21 GLN 101 - HA GLU 354 far 0 100 0 - 8.9-11.5 H ALA 95 - HA GLU 354 far 0 100 0 - 9.3-11.6 H GLY 57 - HA GLU 354 far 0 100 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 4.0-4.6 813=99, 154/3.6=75...(7) Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 5 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.9 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.3-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.7-5.5 H GLU 54 - HA GLU 354 far 0 98 0 - 8.8-10.3 H GLU 53 - HA GLU 354 far 0 83 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.5 101=100, 2.9/2192=42...(4) HD2 PRO 97 - QG GLU 354 lone 7 95 43 18 2.9-6.3 49/2190=9, 1.8/3380=5 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.6-8.0 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 6.2-6.4 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 6.7-18.7 HA GLU 54 - QG GLU 354 far 0 100 0 - 6.9-9.1 QA GLY 128 - QG GLU 354 far 0 99 0 - 7.4-18.8 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 7.5-10.9 HD2 PRO 97 - QG GLU 54 far 0 95 0 - 7.6-9.1 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 8.4-8.7 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 11 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 4.6-7.9 QB GLU 99 - QG GLU 354 far 0 76 0 - 4.7-7.9 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 6.6-7.7 QB GLU 54 - QG GLU 354 far 0 100 0 - 7.1-8.3 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 7.4-9.6 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 8.3-10.4 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 9.1-12.3 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 9.1-11.8 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 9.3-9.7 HG LEU 93 - QG GLU 354 far 0 68 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 4.65 A increased from 3.92 A): 2 out of 2 assignments used, quality = 0.94: QE TYR 52 + QG GLU 54 OK 89 100 100 90 3.5-4.6 2183/101=60, 2193/2.1=47...(4) QE TYR 52 + QG GLU 354 OK 39 100 83 47 2.7-5.4 231=16, 2193/2.1=11...(6) Violated in 0 structures by 0.00 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 - QG GLU 354 far 0 90 0 - 4.7-7.3 QD TYR 52 - QG GLU 54 far 0 90 0 - 5.2-6.0 Violated in 20 structures by 0.53 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.90: H GLU 54 + QG GLU 54 OK 90 96 100 94 2.0-3.7 1344=82, 2.9/101=66, 59/2190=5 H ALA 55 - QG GLU 54 far 0 71 0 - 4.0-4.6 H GLU 53 - QG GLU 54 far 0 76 0 - 5.7-6.8 H GLU 54 - QG GLU 354 far 0 96 0 - 6.9-9.2 H GLU 53 - QG GLU 354 far 0 76 0 - 7.8-10.4 H ALA 55 - QG GLU 354 far 0 71 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 5.31 A increased from 4.99 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + QB GLU 54 OK 96 99 100 97 4.8-5.3 2183/2.5=78, 2190/2.1=60...(4) QE TYR 52 + QB GLU 354 OK 22 99 60 37 4.8-6.3 2190/2.1=27, 2183/2.5=13 Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.0-2.7 3.4=100 H ALA 55 + QB GLU 54 OK 66 71 100 94 2.6-3.3 4.0=84, 3.0/2115=43...(4) H GLU 53 - QB GLU 54 far 0 76 0 - 5.8-6.1 H GLU 54 - QB GLU 354 far 0 96 0 - 8.4-11.1 H GLU 53 - QB GLU 354 far 0 76 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 - HA GLN 59 far 0 100 0 - 5.8-6.1 QD2 LEU 62 - HA GLN 359 far 0 100 0 - 6.4-6.8 HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.5-7.6 Violated in 20 structures by 0.72 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + HA GLN 59 OK 97 99 100 98 3.2-3.9 2290=59, 889/2215=45...(14) QD1 LEU 62 - HA GLN 359 far 0 99 0 - 4.3-4.9 Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 4.70 A increased from 3.95 A): 1 out of 7 assignments used, quality = 0.56: QB ALA 116 + HA GLN 359 OK 56 60 98 95 4.4-4.8 162/111=62, 1620/2.5=51...(7) QB ALA 116 - HA GLN 59 far 0 60 0 - 6.6-7.2 QG2 THR 56 - HA GLN 59 far 0 99 0 - 7.0-7.2 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.3-8.1 QG2 THR 56 - HA GLN 359 far 0 99 0 - 8.8-9.4 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 9.2-11.8 QG2 THR 56 - HA ARG 46 far 0 56 0 - 9.2-10.3 Violated in 4 structures by 0.01 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 45 - HA ARG 46 far 0 57 0 - 4.0-5.3 QB ARG 48 - HA ARG 46 far 0 37 0 - 4.9-5.6 HB2 LEU 62 - HA GLN 59 far 0 99 0 - 5.0-5.7 HB2 LEU 62 - HA GLN 359 far 0 99 0 - 7.2-7.9 Violated in 19 structures by 0.41 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.2-3.5 4.4=100 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 6.2-6.3 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 7.6-8.4 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 7.6-8.3 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 9.2-9.9 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 59 - QB GLN 359 far 0 100 0 - 3.8-6.3 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 8.5-9.5 QB GLU 90 - QB GLN 359 far 0 68 0 - 8.7-9.6 QG GLN 107 - QB GLN 359 far 0 99 0 - 9.1-10.7 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 10 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 QB GLN 59 - HG2 GLN 359 far 0 100 0 - 5.2-7.1 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 6.2-8.5 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 6.9-7.6 HB2 GLU 60 - HG2 GLN 359 far 0 92 0 - 7.3-9.3 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 7.5-10.8 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 8.5-10.0 QG GLU 90 - HG2 GLN 359 far 0 60 0 - 8.6-10.2 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 8.7-11.0 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 9.5-11.6 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 8 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 3.8-6.3 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 6.5-8.2 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 6.5-9.1 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 6.6-7.6 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 7.6-9.9 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 8.5-12.0 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.98: HA GLN 59 + HG3 GLN 59 OK 93 100 100 93 2.1-3.2 4.2=53, 129/1.8=48...(8) HA GLN 59 + HG3 GLN 359 OK 75 100 95 79 1.9-4.4 1316=39, 2215/880=20...(9) HA PRO 112 - HG3 GLN 359 far 0 85 0 - 6.4-8.8 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 7.1-9.3 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 7.3-9.1 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 8.2-11.0 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 8.7-10.7 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 2 out of 9 assignments used, quality = 0.96: HA GLN 59 + HG2 GLN 59 OK 94 97 100 97 3.3-3.6 129=65, 2203/1.8=42...(9) HA GLN 59 + HG2 GLN 359 OK 28 97 40 71 3.2-5.3 2203/1.8=34, 129=22...(6) HA PHE 92 - HG2 GLN 359 poor 17 65 95 28 2.6-3.7 3.7/2221=10, 3239/3.5=9...(5) HA PRO 112 - HG2 GLN 359 far 0 93 0 - 5.6-7.8 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 5.9-8.2 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 7.1-7.7 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 7.2-9.6 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 7.5-8.7 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 116 - HG3 GLN 359 far 0 85 0 - 4.4-6.1 QB ALA 116 - HG3 GLN 59 far 0 85 0 - 6.1-7.1 QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 7.4-9.1 QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 8.2-9.0 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 8.2-10.5 Violated in 20 structures by 1.13 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 116 - HG2 GLN 359 far 0 85 0 - 4.5-5.9 QB ALA 116 - HG2 GLN 59 far 0 85 0 - 6.7-7.7 QG2 THR 56 - HG2 GLN 359 far 0 89 0 - 7.6-9.8 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 8.0-9.4 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 8.4-9.2 Violated in 20 structures by 0.84 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.94 A increased from 4.65 A): 2 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HG3 GLN 59 OK 64 68 100 94 2.6-4.8 2208/1.8=55, 2196/4.2=43...(6) QD1 LEU 62 + HG3 GLN 359 OK 59 68 100 87 3.0-5.0 889/880=44, 852/3.5=30...(9) Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.76: QD1 LEU 62 + HG2 GLN 59 OK 64 68 100 94 2.8-4.7 2196/4.2=42, 2207/1.8=40...(7) QD1 LEU 62 + HG2 GLN 359 OK 32 68 63 76 3.6-5.5 2207/1.8=37, 852/3.5=29...(6) Violated in 0 structures by 0.00 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 5 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.8 3.0=100 H GLN 59 - HA GLN 359 far 0 100 0 - 4.1-5.0 H ALA 116 - HA GLN 359 far 0 96 0 - 7.3-8.0 H LEU 68 - HA ARG 46 far 0 43 0 - 9.8-10.6 H ALA 116 - HA GLN 59 far 0 96 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.5 3.5=100 H GLU 60 - HA GLN 359 far 0 99 0 - 6.0-6.8 H CYS 69 - HA ARG 46 far 0 47 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.0-2.2 3.2=100 H GLN 59 - QB GLN 359 far 0 97 0 - 3.8-5.8 H ALA 116 - QB GLN 359 far 0 99 0 - 5.5-6.3 H GLN 101 - QB GLN 359 far 0 100 0 - 7.6-9.2 H LEU 89 - QB GLN 359 far 0 99 0 - 8.8-9.9 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 3 assignments used, quality = 0.88: H GLU 60 + QB GLN 59 OK 88 100 100 88 2.7-2.9 4.0=65, 4.6/837=35...(6) H GLU 60 - QB GLN 359 far 0 100 0 - 5.8-7.3 H GLN 105 - QB GLN 359 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 6 assignments used, quality = 0.97: H ALA 61 + QB GLN 59 OK 97 98 100 99 4.2-4.3 174/2212=85, 162/3.2=64...(6) H GLY 94 - QB GLN 359 far 12 100 13 - 4.9-5.9 H ALA 61 - QB GLN 359 far 0 98 0 - 5.3-6.3 H ALA 117 - QB GLN 359 far 0 83 0 - 6.5-7.3 H GLY 94 - QB GLN 59 far 0 100 0 - 8.7-9.7 H ARG 123 - QB GLN 359 far 0 73 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.32 A increased from 5.01 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 99 100 100 100 4.4-5.2 877/2.5=90, 173/2213=69...(8) H LEU 93 + QB GLN 359 OK 20 98 90 23 4.8-5.9 440/152=22 H LEU 62 - QB GLN 359 far 0 100 0 - 6.2-6.7 H GLN 64 - QB GLN 59 far 0 100 0 - 7.4-7.7 H GLN 64 - QB GLN 359 far 0 100 0 - 9.4-10.2 H LEU 93 - QB GLN 59 far 0 98 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.31 A increased from 4.05 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.9-4.3 877=97, 889/2196=56...(10) H LEU 45 - HA ARG 46 far 0 55 0 - 5.3-5.5 H LEU 62 - HA GLN 359 far 0 100 0 - 6.2-6.8 H LEU 93 - HA GLN 359 far 0 92 0 - 7.1-8.6 H GLN 64 - HA GLN 59 far 0 97 0 - 7.5-7.9 H LEU 93 - HA GLN 59 far 0 92 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: H HIS 51 - HA ARG 46 far 0 43 0 - 6.1-7.1 H ALA 63 - HA GLN 59 far 0 90 0 - 6.2-6.5 H ALA 117 - HA GLN 359 far 0 90 0 - 8.4-9.1 H ALA 63 - HA GLN 359 far 0 90 0 - 8.8-9.3 Violated in 20 structures by 1.14 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 4 out of 7 assignments used, quality = 1.00: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-3.5 3.5=100 HE22 GLN 59 + HG3 GLN 359 OK 52 98 60 88 2.8-5.8 167/5.2=39, 854/2.5=33...(8) QD PHE 92 + HG3 GLN 359 OK 52 95 80 69 2.8-4.8 ~159=52, 152/2.5=32, 2301/2207=3 HZ PHE 92 + HG3 GLN 359 OK 22 95 25 92 3.8-5.3 170/2.5=83, ~159=52 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 4.7-7.0 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 6.0-7.7 H PHE 50 - HG3 GLN 359 far 0 97 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.96: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.2-3.6 3.5=100 HE21 GLN 59 + HG3 GLN 359 OK 25 95 35 76 1.7-5.2 848/2.5=31, 844/4.1=23...(8) H ALA 95 - HG3 GLN 359 lone 5 89 50 11 1.8-5.8 163/5.2=10 H ALA 95 - HG3 GLN 59 far 0 89 0 - 6.5-8.8 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 6.6-11.1 H GLY 57 - HG3 GLN 359 far 0 92 0 - 8.8-11.0 H GLY 57 - HG3 GLN 59 far 0 92 0 - 9.0-10.2 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 4.19 A increased from 3.72 A): 2 out of 6 assignments used, quality = 0.83: H GLN 59 + HG3 GLN 59 OK 73 78 95 99 2.9-4.3 837/2.5=70, 2223/1.8=61...(7) H GLN 59 + HG3 GLN 359 OK 36 78 58 80 3.3-5.9 167/3.5=41, 3.0/2203=34...(8) H ALA 116 - HG3 GLN 359 far 0 99 0 - 6.9-8.9 H GLN 101 - HG3 GLN 359 far 0 92 0 - 9.0-12.6 H LEU 89 - HG3 GLN 359 far 0 100 0 - 9.2-11.0 H ALA 116 - HG3 GLN 59 far 0 99 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLU 60 - HG3 GLN 59 far 0 87 0 - 4.6-5.3 H GLU 60 - HG3 GLN 359 far 0 87 0 - 4.9-6.9 Violated in 20 structures by 0.46 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 3 out of 7 assignments used, quality = 1.00: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.5-3.8 3.5=100 QD PHE 92 + HG2 GLN 359 OK 67 95 100 71 2.3-3.9 ~159=49, 152/2.5=31...(5) HZ PHE 92 + HG2 GLN 359 OK 54 95 63 91 3.3-5.1 170/2.5=81, ~159=49...(4) HE22 GLN 59 - HG2 GLN 359 far 15 98 15 - 4.4-5.8 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 6.1-7.1 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 7.2-8.4 H PHE 50 - HG2 GLN 359 far 0 97 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.9-3.9 3.5=100 HE21 GLN 59 - HG2 GLN 359 poor 19 95 20 - 3.2-5.3 H ALA 95 - HG2 GLN 359 lone 10 89 83 14 2.8-4.5 163/5.2=10, 449/2204=4 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 7.6-9.5 H ALA 95 - HG2 GLN 59 far 0 89 0 - 8.3-10.0 H GLY 57 - HG2 GLN 59 far 0 92 0 - 9.4-10.4 H GLY 57 - HG2 GLN 359 far 0 92 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.75 A increased from 3.80 A): 1 out of 5 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 3.6-4.7 5.1=81, 3.0/129=63...(9) H GLN 59 - HG2 GLN 359 far 2 63 3 - 4.8-7.2 H ALA 116 - HG2 GLN 359 far 0 96 0 - 6.0-8.2 H LEU 89 - HG2 GLN 359 far 0 97 0 - 8.2-9.8 H GLN 101 - HG2 GLN 359 far 0 81 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.38 A increased from 4.31 A): 1 out of 4 assignments used, quality = 0.69: H GLU 60 + HG2 GLN 59 OK 69 73 100 93 4.8-5.3 3.5/129=65, 4.6/2223=61 H GLU 60 - HG2 GLN 359 far 0 73 0 - 6.0-8.2 H LEU 65 - HG2 GLN 359 far 0 68 0 - 8.5-9.2 H LEU 65 - HG2 GLN 59 far 0 68 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.67 A increased from 3.27 A): 1 out of 5 assignments used, quality = 0.59: QB ALA 63 + HA GLU 60 OK 59 97 93 66 3.0-3.7 900/389=58, 911/2247=19 QB ALA 63 - HA GLU 67 far 0 86 0 - 5.6-6.5 QG ARG 74 - HA GLU 67 far 0 54 0 - 8.3-9.5 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 9.3-10.2 Violated in 5 structures by 0.02 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.07 A increased from 3.43 A): 1 out of 9 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.9-4.0 4.2=92, 135/1.8=87...(14) HA ALA 117 - HG3 GLU 360 far 2 98 3 - 2.6-5.2 HA THR 56 - HG3 GLU 60 far 0 81 0 - 4.7-5.8 HA2 GLY 57 - HG3 GLU 60 far 0 73 0 - 5.9-7.3 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 7.8-9.5 HA GLU 53 - QG GLU 99 far 0 90 0 - 8.7-11.7 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 9.1-9.8 HA GLU 53 - QG GLU 399 far 0 90 0 - 9.4-11.2 HA THR 56 - QG GLU 399 far 0 67 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.5-3.3 135=91, 3.0/138=63...(16) HA ALA 117 - HG2 GLU 360 far 7 92 8 - 2.8-5.2 HA THR 56 - HG2 GLU 60 far 0 65 0 - 6.4-7.1 HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 6.9-8.1 HA GLU 67 - HG2 GLU 60 far 0 93 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.3-2.3 3.0=100 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 3.9-4.6 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.4-6.5 HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.9-5.8 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.9-10.3 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 4 assignments used, quality = 0.95: QG2 THR 56 + HG3 GLU 60 OK 95 97 98 100 2.5-3.5 1765=79, 2236/3.0=57...(8) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 8.1-9.2 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 8.3-11.1 QG2 THR 56 - QG GLU 399 far 0 85 0 - 9.8-10.7 Violated in 1 structures by 0.01 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.86: HG12 ILE 100 + QG GLU 99 OK 86 90 100 96 1.9-3.1 3476/2.1=59, 237/243=56...(7) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 7.6-9.1 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.0-8.8 HB3 LEU 122 - HG3 GLU 360 far 0 96 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 4.61 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.95: QG2 THR 56 + HG2 GLU 60 OK 95 97 98 100 3.8-4.5 2229/1.8=94, 2236/138=80...(6) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.8-7.6 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 7.4-11.1 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 - HG2 GLU 60 far 0 97 0 - 6.9-7.6 Violated in 20 structures by 3.50 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 4.34 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.95: QG2 THR 56 + HB3 GLU 60 OK 95 97 98 100 3.4-4.4 1767=92, 2236/1.8=88...(7) HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.8-8.4 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 9.4-11.8 Violated in 4 structures by 0.01 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 63 - HB3 GLU 60 far 0 68 0 - 3.9-4.7 QG ARG 66 - HB2 GLU 81 far 0 85 0 - 6.7-9.7 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.7-9.2 HB3 LEU 122 - HB3 GLU 360 far 0 99 0 - 9.5-10.3 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 9.8-12.6 Violated in 20 structures by 0.72 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.77: QG ARG 66 + QB GLU 67 OK 77 86 98 92 3.1-3.2 953/951=48, 2459/2.5=28...(11) QB ALA 63 - QB GLU 67 poor 6 64 35 27 3.5-4.2 4.8/2466=18, 934/932=6 QB ALA 63 - HB2 GLU 60 far 0 68 0 - 4.6-5.4 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.9-5.1 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 6.3-6.8 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.8-9.5 QG ARG 74 - QB GLU 67 far 0 93 0 - 9.2-10.2 Violated in 1 structures by 0.01 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 10 assignments used, quality = 0.95: QG2 THR 56 + HB2 GLU 60 OK 95 97 100 97 3.0-3.5 2233/1.8=63, 1765/3.0=59...(7) HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 5.1-7.9 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 5.8-6.7 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.4-7.7 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.4-9.8 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 8.1-8.7 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.1-8.9 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.9-9.3 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.97: HE22 GLN 64 + HG3 GLU 60 OK 97 100 98 100 3.3-4.2 1.7/914=91, 923=81...(7) HZ PHE 92 - HG3 GLU 360 far 2 73 3 - 4.5-6.4 H PHE 50 - HG3 GLU 60 far 0 65 0 - 8.3-9.2 Violated in 1 structures by 0.02 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.0-2.7 914=93, 2242/1.8=80...(7) H LEU 122 - HG3 GLU 360 far 0 98 0 - 6.7-9.6 H LEU 122 - QG GLU 99 far 0 86 0 - 9.7-10.8 Violated in 1 structures by 0.00 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.57 A increased from 4.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 4.3-4.5 862/3.0=88, 2245/1.8=80...(12) H GLN 105 - QG GLU 99 far 0 89 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: H LEU 118 - HG3 GLU 360 far 0 96 0 - 4.4-7.5 H ARG 123 - HG3 GLU 360 far 0 89 0 - 7.5-10.1 H ARG 123 - QG GLU 99 far 0 75 0 - 8.9-10.5 H GLU 114 - HG3 GLU 360 far 0 99 0 - 9.2-11.2 Violated in 20 structures by 2.58 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.68: H GLN 64 + HG3 GLU 60 OK 50 65 100 77 3.7-4.8 388/2237=36, 188/914=35...(4) H ALA 102 + QG GLU 99 OK 36 69 73 72 5.0-5.4 2033/3.5=70, 1211/1613=9 H LEU 62 - HG3 GLU 60 far 0 87 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HG2 GLU 60 OK 99 100 100 99 2.7-3.5 914/1.8=86, ~923=53...(7) H LEU 122 - HG2 GLU 360 far 0 98 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: H LEU 118 - HG2 GLU 360 far 0 96 0 - 5.0-7.4 H GLU 114 - HG2 GLU 360 far 0 99 0 - 8.4-10.1 H ARG 123 - HG2 GLU 360 far 0 89 0 - 9.2-10.5 Violated in 20 structures by 2.70 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.81: H LEU 62 + HG2 GLU 60 OK 63 87 83 88 5.0-5.5 177/890=52, 171/2245=48...(4) H GLN 64 + HG2 GLU 60 OK 50 65 100 76 2.7-3.4 2241/1.8=49, 6.8/2242=38...(4) Violated in 0 structures by 0.00 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.47 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 4.1-4.4 2250/138=86, 862/3.0=84...(15) H CYS 69 - HG2 GLU 60 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-2.7 2.9=100 H CYS 69 - HA GLU 67 far 0 89 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.72 A increased from 4.20 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 98 99 100 100 4.2-4.5 173/3.5=81, 176/389=77...(9) H GLN 64 + HA GLU 60 OK 93 100 95 98 4.5-4.8 179/389=82, 911/2225=81...(6) H GLN 64 - HA GLU 67 far 0 91 0 - 6.8-7.2 H LEU 93 - HA GLU 360 far 0 99 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.4-3.4 3.5=100 H ALA 117 - HA GLU 360 far 0 97 0 - 4.0-4.6 H ALA 117 - HA GLU 367 far 0 86 0 - 9.1-10.3 H GLY 94 - HA GLU 360 far 0 100 0 - 9.3-9.7 H GLY 94 - HA GLU 60 far 0 100 0 - 9.6-11.2 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 = 0.69: H ALA 61 + HB2 GLU 60 OK 69 71 100 97 3.1-3.4 891=71, 2252/1.8=56...(6) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.3-6.8 H LEU 118 - HB2 GLU 360 far 0 85 0 - 6.7-7.4 H GLU 114 - QB GLU 367 far 0 87 0 - 8.0-8.8 H ALA 61 - QB GLU 67 far 0 66 0 - 8.3-8.8 H ARG 123 - HB2 GLU 360 far 0 97 0 - 8.4-9.6 H LEU 118 - QB GLU 367 far 0 80 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.2-2.3 862/1.8=64, 4.0=50...(13) H CYS 69 - QB GLU 67 far 0 96 0 - 4.9-5.0 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.0-6.3 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.2-8.7 H GLU 60 - QB GLU 67 far 0 84 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.3-2.9 862=94, 2250/1.8=76...(15) Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.48 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 4.0-4.4 4.5=98, 2249/1.8=92...(6) H LEU 118 - HB3 GLU 360 far 0 85 0 - 5.0-5.7 H ARG 123 - HB3 GLU 360 far 0 97 0 - 7.3-8.4 H GLU 114 - HB2 GLU 381 far 0 86 0 - 8.8-12.5 H GLU 114 - HB3 GLU 360 far 0 92 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 - QB GLU 67 far 0 91 0 - 6.3-6.5 H TYR 52 - HB2 GLU 60 far 0 73 0 - 7.0-7.6 H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.7-9.8 H ARG 74 - QB GLU 67 far 0 53 0 - 9.2-9.7 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.3-9.6 Violated in 20 structures by 1.59 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.6-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 91 100 100 91 3.1-3.5 908/2349=46, 909/2330=45...(6) H LEU 93 - HA ALA 61 far 0 99 0 - 7.6-8.5 H LEU 93 - HA ARG 108 far 0 73 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.39 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.3-5.4 172/3.0=96, 1671/2.1=92...(4) H GLN 105 - HA GLN 107 far 0 91 0 - 6.4-7.0 H GLN 105 - HA ARG 108 far 0 69 0 - 6.9-8.4 H CYS 69 - HA ALA 61 far 0 100 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 3.0-3.8 71=96, 266/2.1=83...(9) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HA ALA 61 far 0 57 0 - 5.9-6.6 H GLU 67 - HA ALA 61 far 0 97 0 - 6.6-7.1 Violated in 20 structures by 1.96 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 1.9-2.0 2.1=100 QD1 LEU 62 - QD2 LEU 362 far 0 100 0 - 3.0-3.4 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 2.8-3.4 2361=74, 8282/8196=46...(16) QD1 LEU 65 - QD2 LEU 362 far 0 90 0 - 5.4-6.0 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 7.0-8.2 QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 7.3-8.6 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 9.9-12.5 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 9 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 62 OK 100 100 100 100 1.7-2.4 8196=99, 2.1/3148=50...(14) QG1 VAL 88 - QD2 LEU 362 far 0 100 0 - 3.8-4.2 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 8.2-8.8 QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 8.3-9.8 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 8.5-10.0 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 8.5-9.5 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.8-9.4 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 9.5-10.1 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 - QD2 LEU 362 far 0 100 0 - 3.8-4.8 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 5.4-6.1 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 6.4-6.9 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 9.8-10.6 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-2.4 3.2=100 HB3 LEU 62 - QD2 LEU 362 far 0 78 0 - 5.7-6.1 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 7.4-8.9 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.91 A increased from 3.47 A): 2 out of 10 assignments used, quality = 0.97: HB3 PRO 112 + QD2 LEU 362 OK 95 95 100 100 3.0-3.9 1.8/8210=85, 8266=69...(21) HB3 PRO 112 + QD2 LEU 62 OK 49 95 63 82 3.7-4.3 3796/8196=55, 3751=33...(6) QB ALA 61 - QD2 LEU 62 far 7 100 8 - 3.9-4.5 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 5.0-5.6 QB ALA 61 - QD2 LEU 362 far 0 100 0 - 5.9-6.5 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 8.4-9.0 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 8.8-10.4 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 8.8-9.2 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 9.8-12.7 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 14 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 362 OK 100 100 100 100 1.9-2.7 3752=73, 1.8/8266=58...(20) HB2 PRO 112 - QD2 LEU 62 far 0 100 0 - 4.0-4.4 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 4.5-5.7 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.6-6.4 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 5.8-6.7 QB GLN 59 - QD2 LEU 362 far 0 97 0 - 6.1-7.0 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.0-7.4 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.4-7.9 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 8.1-8.6 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 8.9-10.4 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 9.4-9.7 HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 9.7-10.4 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 9.8-11.8 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 1 out of 8 assignments used, quality = 0.59: HG2 GLU 113 + QD2 LEU 362 OK 59 60 100 99 2.8-4.0 1.8/3834=69, 4.0/8213=64...(6) HG2 GLN 59 - QD2 LEU 362 far 0 99 0 - 5.3-6.6 HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 5.4-7.2 HG2 GLU 113 - QD2 LEU 62 far 0 60 0 - 6.8-8.3 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 7.9-8.6 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 8.1-8.9 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 8.7-9.5 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 4.64 A increased from 3.90 A): 1 out of 6 assignments used, quality = 0.61: HB3 PHE 92 + QD2 LEU 62 OK 61 65 100 92 3.7-4.5 3.0/3228=48...(9) HB3 PHE 92 - QD2 LEU 362 far 2 65 3 - 4.7-5.5 HB2 PHE 92 - QD2 LEU 62 far 0 73 0 - 5.2-5.9 HD2 ARG 66 - QD2 LEU 62 far 0 97 0 - 5.2-7.5 HB2 PHE 92 - QD2 LEU 362 far 0 73 0 - 5.7-6.4 HD2 ARG 66 - QD2 LEU 362 far 0 97 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.0 2.1=100 QD2 LEU 62 - QD1 LEU 362 far 0 100 0 - 3.0-3.4 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 4.07 A increased from 3.83 A): 2 out of 13 assignments used, quality = 0.98: QG1 VAL 88 + QD1 LEU 62 OK 95 100 95 100 2.8-4.0 8196/2.1=93, 8202/4.0=58...(10) QG1 VAL 88 + QD1 LEU 362 OK 66 100 73 91 3.4-4.3 3794/8265=46...(8) QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 7.1-8.6 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.6-8.7 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.9-9.9 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 9.0-10.5 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 9.1-11.2 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 9.3-10.7 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 9.5-11.4 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 9.5-10.3 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 9.7-10.9 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 9.9-12.3 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.6-3.2 3.2=100 HB3 LEU 62 - QD1 LEU 362 far 0 78 0 - 5.3-6.0 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.9-9.9 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 7.6-8.4 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 8.6-10.4 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 - QD1 LEU 362 far 7 100 8 - 3.4-4.3 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 4.1-5.5 QB ALA 115 - QD1 LEU 62 far 0 97 0 - 5.9-7.5 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 8.2-9.4 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.0-2.3 3.2=100 HB2 LEU 62 - QD1 LEU 362 far 0 96 0 - 4.7-6.0 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 7.3-9.4 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 7.3-8.1 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 8.5-9.5 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 9.3-11.2 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.11 A increased from 3.65 A): 2 out of 10 assignments used, quality = 0.99: QB ALA 61 + QD1 LEU 62 OK 99 100 100 99 2.6-4.1 1596=67, 1595/2.1=63...(9) HB3 PRO 112 + QD1 LEU 362 OK 38 95 40 100 2.6-4.6 1.8/8265=73, 8267=69...(22) QB ALA 61 - QD1 LEU 362 far 0 100 0 - 4.4-4.9 HB3 PRO 112 - QD1 LEU 62 far 0 95 0 - 4.6-5.8 HB3 GLU 113 - QD1 LEU 362 far 0 76 0 - 5.9-7.1 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.3-9.0 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 7.7-11.6 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 7.7-9.9 HB3 GLU 113 - QD1 LEU 62 far 0 76 0 - 9.0-9.6 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 4.10 A increased from 3.65 A): 2 out of 16 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 362 OK 100 100 100 100 2.0-3.9 8265=94, 8210/2.1=84...(21) QB GLN 59 + QD1 LEU 62 OK 92 97 95 99 3.2-4.4 2.5/2196=67, 170/8306=57...(12) QB GLN 59 - QD1 LEU 362 far 0 97 0 - 4.4-5.6 HB2 PRO 112 - QD1 LEU 62 far 0 100 0 - 4.7-5.5 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 6.2-6.8 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 6.4-8.1 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 6.6-8.1 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.7-7.7 HB3 PRO 58 - QD1 LEU 62 far 0 71 0 - 7.5-8.6 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 7.6-9.9 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 7.8-9.8 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.0-8.4 HB3 PRO 58 - QD1 LEU 362 far 0 71 0 - 8.1-8.6 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 8.4-9.2 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 9.4-10.5 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.64 A increased from 4.37 A): 3 out of 9 assignments used, quality = 0.92: HG2 GLN 59 + QD1 LEU 62 OK 83 87 100 96 2.8-4.7 4.2/2196=58, 2.5/2275=38...(8) HG2 GLN 59 + QD1 LEU 362 OK 37 87 60 71 3.6-5.5 828/857=30, 3.5/852=25...(5) HG2 GLU 113 + QD1 LEU 362 OK 27 85 33 100 4.5-5.7 2267/2.1=69...(8) HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 7.0-8.3 HG2 GLU 113 - QD1 LEU 62 far 0 85 0 - 7.2-8.3 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 7.8-9.3 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.0-9.7 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 9.6-10.7 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.41 A increased from 5.09 A): 2 out of 4 assignments used, quality = 0.92: HB2 PHE 92 + QD1 LEU 362 OK 84 85 100 99 4.0-5.3 ~8215=74, 4.5/8307=71...(9) HB2 PHE 92 + QD1 LEU 62 OK 49 85 58 99 4.7-6.9 ~8212=73, ~2268=72...(10) HD2 ARG 66 - QD1 LEU 62 far 0 99 0 - 6.6-9.4 HD2 ARG 66 - QD1 LEU 362 far 0 99 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 - HG LEU 362 far 0 100 0 - 3.8-4.8 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 362 OK 22 100 95 24 3.4-4.3 2302/180=9, 2270/2288=9...(4) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 5.36 A increased from 4.76 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.9-5.3 2261/2.1=99, 2368/3.7=80...(10) QD1 LEU 65 - HG LEU 362 far 0 97 0 - 5.6-7.4 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 6.5-9.3 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 6.7-8.8 QD2 LEU 89 - HG LEU 62 far 0 65 0 - 8.4-10.5 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 8.5-10.5 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.6-10.7 Violated in 2 structures by 0.01 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.4-2.7 3.0=100 HB2 LEU 62 - HG LEU 362 far 0 99 0 - 6.8-7.6 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.8-8.8 HG LEU 89 - HG LEU 362 far 0 60 0 - 8.1-11.2 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 8.6-11.2 HG LEU 89 - HG LEU 62 far 0 60 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.50 A increased from 4.48 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 61 + HG LEU 62 OK 99 99 100 100 3.2-5.5 1670/884=96, 1596/2.1=94...(8) HB3 PRO 112 + HG LEU 362 OK 70 78 90 100 3.1-5.6 2.3/2291=93, ~8210=88...(25) HB3 PRO 112 - HG LEU 62 far 8 78 10 - 5.5-7.1 QB ALA 61 - HG LEU 362 far 0 99 0 - 6.1-7.2 QB ARG 66 - HG LEU 62 far 0 71 0 - 6.6-7.4 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 8.5-10.8 HG LEU 96 - HG LEU 362 far 0 96 0 - 9.8-12.7 QB ARG 66 - HG LEU 362 far 0 71 0 - 9.8-11.4 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 2.4-3.0 3.0=100 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 5.7-8.8 HB3 LEU 62 - HG LEU 362 far 0 100 0 - 7.2-7.8 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-2.4 3.2=100 QD2 LEU 62 - HB3 LEU 362 far 0 100 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.5-7.4 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 8.5-10.1 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 8.7-10.1 HB2 LEU 62 - HB3 LEU 362 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 6.9-8.0 HB3 LEU 62 - HB2 LEU 362 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 8.9-9.9 HB3 LEU 62 - HA LEU 362 far 0 100 0 - 9.0-10.0 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 2 out of 6 assignments used, quality = 0.96: QG1 VAL 88 + HG LEU 62 OK 92 100 93 100 2.7-5.0 8196/2.1=98, 8202/3.7=76...(8) QG1 VAL 88 + HG LEU 362 OK 47 100 60 78 4.1-6.0 3743/2291=49...(5) QD1 LEU 93 - HG LEU 362 far 0 68 0 - 8.2-11.1 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 8.6-11.0 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 9.1-10.5 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 9.7-12.7 Violated in 2 structures by 0.02 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 0 out of 11 assignments used, quality = 0.00: HA PRO 112 - QD2 LEU 362 far 0 96 0 - 4.1-4.7 HA PHE 92 - QD2 LEU 62 far 0 71 0 - 4.4-5.5 HA PRO 112 - QD2 LEU 62 far 0 96 0 - 5.3-5.7 HA GLN 59 - QD2 LEU 62 far 0 96 0 - 5.8-6.1 HA PHE 92 - QD2 LEU 362 far 0 71 0 - 6.2-7.1 HA GLN 59 - QD2 LEU 362 far 0 96 0 - 6.4-6.8 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 7.4-8.3 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 8.1-8.5 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.0-9.7 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 9.4-10.0 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 9.9-10.5 Violated in 20 structures by 0.33 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 4.01 A increased from 3.56 A): 3 out of 9 assignments used, quality = 0.98: HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 3.2-3.9 2196=94, 877/889=44...(14) HA PRO 112 + QD1 LEU 362 OK 38 96 40 100 2.8-4.9 2.3/8265=64, 2.3/8267=61...(21) HA PHE 92 + QD1 LEU 62 OK 21 71 35 85 3.4-5.7 ~8212=32, ~2268=31...(12) HA GLN 59 - QD1 LEU 362 far 0 96 0 - 4.3-4.9 HA PHE 92 - QD1 LEU 362 far 0 71 0 - 4.4-5.2 HA PRO 112 - QD1 LEU 62 far 0 96 0 - 5.5-6.8 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 7.2-9.3 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 7.4-9.5 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 1 out of 9 assignments used, quality = 0.57: HA PRO 112 + HG LEU 362 OK 57 96 60 100 3.5-5.9 3746/2.1=62, 3745/2.1=59...(22) HA GLN 59 - HG LEU 62 far 0 96 0 - 4.6-6.2 HA PHE 92 - HG LEU 62 far 0 71 0 - 4.7-7.8 HA PHE 92 - HG LEU 362 far 0 71 0 - 5.6-7.6 HA GLN 59 - HG LEU 362 far 0 96 0 - 6.0-7.4 HA PRO 112 - HG LEU 62 far 0 96 0 - 6.7-8.5 HB3 SER 111 - HG LEU 362 far 0 68 0 - 8.4-10.6 HA GLN 91 - HG LEU 62 far 0 100 0 - 8.7-11.8 HA GLN 91 - HG LEU 362 far 0 100 0 - 9.8-12.3 Violated in 11 structures by 0.74 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.6 3.6=100 H ALA 117 - HA LEU 362 far 0 89 0 - 7.4-8.0 H GLU 90 - HA LEU 62 far 0 100 0 - 8.3-8.8 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 = 0.92: H LEU 65 + HA LEU 62 OK 85 85 100 100 3.5-4.1 203=78, 2400/2368=54...(11) H ARG 66 + HA LEU 62 OK 49 63 85 91 3.5-4.4 3162/8234=46, 4.6/203=40...(7) HE ARG 44 - HA LEU 45 far 0 71 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 2 out of 5 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.6-2.7 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.8 3.0=100 H GLN 64 - HA LEU 62 far 0 97 0 - 4.5-5.3 H LEU 93 - HA LEU 62 far 0 100 0 - 8.0-9.3 H LEU 62 - HA LEU 362 far 0 85 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 1 out of 6 assignments used, quality = 0.97: H ALA 116 + HB2 LEU 362 OK 97 97 100 100 3.8-4.2 2297/1.8=84, 2305/3.1=83...(8) H GLN 59 - HB2 LEU 62 far 0 68 0 - 7.1-7.7 H LEU 89 - HB2 LEU 362 far 0 99 0 - 8.9-9.4 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.4-9.9 H GLN 59 - HB2 LEU 362 far 0 68 0 - 9.4-9.9 H LEU 89 - HB2 LEU 62 far 0 99 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 3.1-3.7 4.6=80, 899/1.8=76...(6) H ALA 117 - HB3 LEU 362 far 0 97 0 - 5.8-6.7 H GLY 94 - HB3 LEU 62 far 0 68 0 - 9.7-11.8 H GLU 90 - HB3 LEU 362 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 5.06 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.97: H ALA 116 + HB3 LEU 362 OK 97 97 100 100 4.1-5.1 2305/3.1=80, 2295/1.8=77...(8) H LEU 89 - HB3 LEU 362 far 0 99 0 - 8.5-9.2 H LEU 89 - HB3 LEU 62 far 0 99 0 - 8.7-9.6 H GLN 59 - HB3 LEU 62 far 0 68 0 - 8.8-9.3 H LEU 68 - HB3 LEU 62 far 0 100 0 - 9.0-9.6 Violated in 2 structures by 0.00 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 3 out of 4 assignments used, quality = 0.99: QD PHE 92 + HG LEU 362 OK 97 97 100 100 2.2-4.1 ~8216=73, 2.2/180=72...(14) HE22 GLN 59 + HG LEU 362 OK 51 93 58 95 3.0-6.1 1852/4.2=53, 186/884=49...(6) QD PHE 92 + HG LEU 62 OK 43 97 45 98 4.1-6.2 ~8212=58, ~2268=57...(10) HE22 GLN 59 - HG LEU 62 far 0 93 0 - 5.3-7.2 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.21 A increased from 4.90 A): 1 out of 7 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 4.4-5.2 2303/2.1=88, 2296/3.0=83...(8) H ALA 117 - HG LEU 362 far 0 97 0 - 7.3-8.4 H GLY 94 - HG LEU 62 far 0 68 0 - 8.0-11.5 H GLY 94 - HG LEU 362 far 0 68 0 - 8.2-10.7 H GLU 90 - HG LEU 362 far 0 100 0 - 8.3-11.0 H GLU 90 - HG LEU 62 far 0 100 0 - 8.5-11.1 H ALA 63 - HG LEU 362 far 0 81 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.01 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.1-4.0 884=85, 2313/2.1=71...(15) H GLN 64 - HG LEU 62 far 0 97 0 - 6.2-7.8 H LEU 62 - HG LEU 362 far 0 85 0 - 6.7-7.5 H LEU 93 - HG LEU 362 far 0 100 0 - 7.0-9.9 H LEU 93 - HG LEU 62 far 0 100 0 - 8.0-10.8 Violated in 4 structures by 0.00 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 5 out of 9 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 362 OK 100 100 100 100 1.6-2.4 2.2/8307=81, ~8216=56...(17) HE22 GLN 59 + QD1 LEU 362 OK 97 100 100 97 2.1-3.8 857=42, 1852/3.8=42...(11) QD PHE 92 + QD1 LEU 62 OK 90 100 95 95 2.6-4.6 ~8212=42, ~2268=41...(14) HZ PHE 92 + QD1 LEU 362 OK 73 73 100 100 3.8-4.0 2.2/8307=81...(9) HE22 GLN 59 + QD1 LEU 62 OK 69 100 75 92 3.1-5.0 857=37, 5.8/2196=36...(10) HZ PHE 92 - QD1 LEU 62 far 0 73 0 - 5.7-7.2 H LEU 96 - QD1 LEU 62 far 0 85 0 - 7.8-10.0 H LEU 96 - QD1 LEU 362 far 0 85 0 - 8.5-9.2 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.90: QE PHE 92 + QD1 LEU 362 OK 83 83 100 100 1.7-2.0 2309/2.1=84...(16) QE PHE 92 + QD1 LEU 62 OK 42 83 70 72 3.8-5.3 ~2308=28, ~147=25...(7) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 5.8-7.3 QD PHE 50 - QD1 LEU 362 far 0 100 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 1 out of 8 assignments used, quality = 0.65: H ALA 63 + QD1 LEU 62 OK 65 65 100 100 4.0-4.3 2311/2.1=66, 2296/3.2=66...(10) H GLY 94 - QD1 LEU 62 far 0 83 0 - 5.9-8.4 H ALA 117 - QD1 LEU 362 far 0 100 0 - 6.0-6.9 H ALA 63 - QD1 LEU 362 far 0 65 0 - 6.9-7.7 H GLU 90 - QD1 LEU 362 far 0 99 0 - 7.0-8.5 H GLY 94 - QD1 LEU 362 far 0 83 0 - 7.0-8.0 H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.4-9.2 H ALA 117 - QD1 LEU 62 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.7-3.2 889=93, 884/2.1=88...(18) H LEU 62 - QD1 LEU 362 far 0 95 0 - 4.7-5.4 H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.6-6.4 H LEU 93 - QD1 LEU 62 far 0 100 0 - 6.1-8.5 H LEU 93 - QD1 LEU 362 far 0 100 0 - 6.2-7.1 H GLN 64 - QD1 LEU 362 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.27: H ALA 116 + QD1 LEU 362 OK 27 97 28 100 4.1-5.5 3.0/8301=76, 2297/3.1=46...(11) H GLN 59 - QD1 LEU 62 far 0 68 0 - 5.4-6.1 H LEU 89 - QD1 LEU 362 far 0 99 0 - 6.1-7.6 H GLN 59 - QD1 LEU 362 far 0 68 0 - 6.2-7.1 H LEU 89 - QD1 LEU 62 far 0 99 0 - 6.4-8.0 H ALA 116 - QD1 LEU 62 far 0 97 0 - 7.3-8.7 H LEU 68 - QD1 LEU 62 far 0 100 0 - 9.0-10.0 Violated in 19 structures by 0.58 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.50 A increased from 5.40 A): 1 out of 4 assignments used, quality = 0.31: H LEU 65 + QD1 LEU 62 OK 31 85 38 96 5.4-6.4 2315/2.1=78, 203/4.0=66 H ARG 66 - QD1 LEU 62 far 0 63 0 - 6.0-6.7 H LEU 65 - QD1 LEU 362 far 0 85 0 - 8.1-8.6 H ARG 66 - QD1 LEU 362 far 0 63 0 - 8.4-9.0 Violated in 14 structures by 0.27 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.50 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.35: H GLU 113 + QD1 LEU 362 OK 35 87 40 100 4.3-6.0 2316/2.1=91, 1274=87...(18) H VAL 88 - QD1 LEU 62 far 0 95 0 - 6.6-8.2 H GLU 113 - QD1 LEU 62 far 0 87 0 - 7.3-8.2 H VAL 88 - QD1 LEU 362 far 0 95 0 - 7.4-8.6 H GLY 110 - QD1 LEU 362 far 0 63 0 - 8.1-10.2 Violated in 9 structures by 0.19 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 4.26 A increased from 3.79 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 362 OK 99 100 100 99 3.7-4.1 2.2/166=69, 147=59...(11) QD PHE 92 + QD2 LEU 62 OK 83 100 85 98 3.8-4.4 2.7/8212=60, 150/8196=50...(12) HE22 GLN 59 - QD2 LEU 362 far 5 100 5 - 4.2-5.5 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 5.3-7.1 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 5.7-6.3 HZ PHE 92 - QD2 LEU 62 far 0 73 0 - 7.4-7.9 H LEU 96 - QD2 LEU 62 far 0 85 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.52 A increased from 4.26 A): 1 out of 4 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 362 OK 93 93 100 100 4.0-4.3 166=93, 8307/2.1=79...(9) QE PHE 92 - QD2 LEU 62 far 0 93 0 - 5.4-5.9 QD PHE 50 - QD2 LEU 62 far 0 97 0 - 7.4-8.0 QD PHE 50 - QD2 LEU 362 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - QD2 LEU 62 far 0 100 0 - 6.6-7.0 H GLU 67 - QD2 LEU 62 far 0 78 0 - 6.8-7.3 QE PHE 47 - QD2 LEU 362 far 0 100 0 - 9.6-10.1 Violated in 20 structures by 0.80 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.92 A increased from 4.37 A): 1 out of 7 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.5-4.9 3.6/779=86, 2303/2.1=82...(11) H GLU 90 - QD2 LEU 62 far 0 100 0 - 7.0-7.4 H ALA 117 - QD2 LEU 362 far 0 97 0 - 7.2-7.7 H GLY 94 - QD2 LEU 62 far 0 68 0 - 7.3-8.6 H ALA 63 - QD2 LEU 362 far 0 81 0 - 7.9-8.3 H GLU 90 - QD2 LEU 362 far 0 100 0 - 8.2-8.7 H GLY 94 - QD2 LEU 362 far 0 68 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 0 out of 5 assignments used, quality = 0.00: H ALA 115 - QD2 LEU 362 far 0 81 0 - 6.3-7.1 H GLN 91 - QD2 LEU 62 far 0 99 0 - 6.9-7.5 H ALA 115 - QD2 LEU 62 far 0 81 0 - 8.5-8.9 H GLN 91 - QD2 LEU 362 far 0 99 0 - 8.7-9.4 H VAL 119 - QD2 LEU 362 far 0 76 0 - 9.3-9.8 Violated in 20 structures by 0.78 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.99 A increased from 3.76 A): 1 out of 6 assignments used, quality = 0.85: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 3.3-3.8 888=85, 884/2.1=75...(17) H LEU 62 - QD2 LEU 362 far 0 85 0 - 6.0-6.6 H GLN 64 - QD2 LEU 62 far 0 97 0 - 6.1-6.6 H LEU 93 - QD2 LEU 62 far 0 100 0 - 7.1-7.8 H LEU 93 - QD2 LEU 362 far 0 100 0 - 7.8-8.7 H GLN 64 - QD2 LEU 362 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 0 out of 7 assignments used, quality = 0.00: H LEU 89 - QD2 LEU 62 far 0 99 0 - 5.5-5.9 H ALA 116 - QD2 LEU 362 far 0 97 0 - 5.6-6.1 H LEU 89 - QD2 LEU 362 far 0 99 0 - 6.7-7.3 H GLN 59 - QD2 LEU 62 far 0 68 0 - 8.0-8.3 H ALA 116 - QD2 LEU 62 far 0 97 0 - 8.1-8.5 H LEU 68 - QD2 LEU 62 far 0 100 0 - 8.5-8.9 H GLN 59 - QD2 LEU 362 far 0 68 0 - 8.6-8.9 Violated in 20 structures by 0.59 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.64: H LEU 65 + QD2 LEU 62 OK 64 95 68 100 5.3-5.8 938=94, 2400/2361=82...(10) H LEU 65 - QD2 LEU 362 far 0 95 0 - 9.0-9.5 Violated in 6 structures by 0.05 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 362 OK 96 96 100 100 4.0-4.6 1275=87, 3.0/8213=80...(17) H VAL 88 - QD2 LEU 62 far 0 85 0 - 5.6-5.8 H GLU 113 - QD2 LEU 62 far 0 96 0 - 6.8-7.2 H VAL 88 - QD2 LEU 362 far 0 85 0 - 7.8-8.3 H GLY 110 - QD2 LEU 362 far 0 78 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 0 out of 2 assignments used, quality = 0.00: H PHE 92 - QD2 LEU 62 far 0 98 0 - 5.6-6.0 H PHE 92 - QD2 LEU 362 far 0 98 0 - 7.1-7.6 Violated in 20 structures by 1.05 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 117 - HA ALA 363 far 0 65 0 - 4.1-5.4 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.98: H ARG 66 + HA ALA 63 OK 98 98 100 100 3.6-4.3 213=98, 208/3.6=45...(6) Violated in 2 structures by 0.00 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 5.5-5.6 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 = 0.83: HG2 GLN 64 + QB ALA 63 OK 83 85 100 98 2.7-3.7 2326=66, 2339/1697=56...(7) HB3 ASP 120 - QB ALA 117 far 0 36 0 - 4.3-5.2 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 4.8-5.6 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 13 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.8-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.4-2.4 2.5=100 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 3.6-4.6 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.6-5.6 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 4.6-5.4 QB PRO 40 - QB GLN 71 far 0 83 0 - 4.9-5.8 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 5.9-6.6 HA ARG 44 - QB GLN 71 far 0 87 0 - 6.9-7.6 HB3 ASP 120 - HB3 GLN 364 far 0 100 0 - 7.5-8.5 HB3 ASP 120 - QB GLU 367 far 0 67 0 - 8.0-8.9 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 8.8-9.5 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 9.2-10.0 HA ARG 44 - QB GLU 67 far 0 64 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.6-5.1 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 4.8-6.6 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.2-6.3 QG GLU 90 - HB2 GLN 64 far 0 100 0 - 9.4-12.6 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 7.4-9.2 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 8.2-10.0 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 8.3-9.8 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 9.4-11.4 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HG3 GLN 364 far 0 97 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 63 + HG2 GLN 64 OK 91 92 100 99 2.7-3.7 2321=78, 911/907=69...(7) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - HB2 GLN 64 far 0 89 0 - 8.7-9.1 Violated in 20 structures by 4.31 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 2.7-3.8 2349/1.8=92, 2330/3.0=70...(6) HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.93: HA ALA 61 + HB2 GLN 64 OK 93 95 100 99 2.3-2.9 2349/2334=71...(7) HB THR 56 - HB2 GLN 64 far 0 95 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 14 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-2.4 3.0=100 HA GLN 64 + QB GLU 67 OK 57 68 100 83 1.9-2.5 1340=39, 214/3.3=36...(5) HA ALA 63 - QB GLU 67 far 0 49 0 - 3.9-4.3 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 4.5-5.8 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 4.9-5.3 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.0-6.4 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.6-6.6 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 6.8-7.7 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 7.3-7.9 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.5-8.3 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.3-9.1 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.5-9.6 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.9-9.4 HA ARG 74 - QB GLU 67 far 0 62 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.78 A increased from 3.83 A): 2 out of 7 assignments used, quality = 0.97: HA ALA 61 + HB3 GLN 64 OK 94 95 100 100 4.0-4.6 2330/1.8=91...(5) HA ALA 61 + HB2 GLU 60 OK 48 49 100 99 4.2-4.8 3.0/891=76, 71/265=64...(6) HB THR 56 - HB2 GLU 60 far 0 49 0 - 5.7-6.2 HA ALA 61 - QB GLU 67 far 0 60 0 - 6.4-7.0 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 8.5-9.4 HB THR 56 - HB3 GLN 64 far 0 95 0 - 9.3-10.4 HB2 SER 111 - QB GLU 367 far 0 66 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 7.0-9.3 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 8.4-10.4 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 9.6-10.8 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 3 assignments used, quality = 0.94: HB2 GLN 64 + HG3 GLN 64 OK 94 100 95 99 2.2-2.8 3.0=77, 1.8/2335=65...(14) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 6.7-8.2 HB VAL 119 - HG3 GLN 364 far 0 95 0 - 7.0-9.5 Violated in 1 structures by 0.01 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLN 64 + HG3 GLN 64 OK 96 100 98 99 2.5-2.8 3.0=77, 1.8/2334=64...(15) HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 3.8-4.8 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.3-6.1 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.6-8.1 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 7.7-9.0 Violated in 1 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.7-3.8 3.4=100 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 6.2-6.9 H PHE 50 - HG2 GLN 64 far 0 85 0 - 6.8-8.7 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 3 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.7-2.9 3.4=100 H PHE 47 - HG2 GLN 64 far 0 99 0 - 9.3-10.8 H LEU 122 - HG2 GLN 364 far 0 96 0 - 9.9-11.2 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 - 7.5-8.1 Violated in 20 structures by 3.17 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.7-2.6 907=100, 908/1.8=70...(17) H LEU 62 - HG2 GLN 64 far 0 95 0 - 5.5-5.9 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 9.8-12.3 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 3.9-4.3 939=90, 931/3.0=81...(9) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.89: H TRP 72 + QB GLN 71 OK 89 91 100 98 2.9-3.2 4.0=70, 225/275=55...(7) QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.0-6.8 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.6-7.0 H TRP 72 - QB GLU 67 far 0 68 0 - 8.0-8.2 QE PHE 47 - QB GLN 71 far 0 65 0 - 8.1-8.6 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.9-10.0 QE PHE 47 - HB2 GLU 60 far 0 37 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HB2 GLN 64 far 0 78 0 - 5.4-6.0 Violated in 20 structures by 1.21 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.6-2.8 909=100, 2347/1.8=74...(13) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.4-5.9 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.3-3.1 931=97, 201/909=69...(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 5 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 2.9=100 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.0-6.1 H LEU 62 - HA GLN 64 far 0 95 0 - 7.1-7.3 H GLN 64 - HA TYR 52 far 0 70 0 - 8.8-9.4 H LEU 62 - HA TYR 52 far 0 62 0 - 9.3-10.0 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 1 assignment used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.6-3.6 910=97, 909/1.8=83...(14) H GLN 64 - QB GLU 67 far 0 67 0 - 4.0-4.5 H GLN 64 - HB2 GLU 60 far 0 56 0 - 4.7-5.6 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.5-6.0 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.1-7.5 H LEU 45 - QB GLN 71 far 0 65 0 - 7.7-8.6 H LEU 62 - QB GLU 67 far 0 60 0 - 7.8-8.0 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 8.7-10.2 Violated in 4 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.27 A increased from 3.60 A): 2 out of 5 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 3.6-4.2 4.3=99, 931/1.8=91...(7) H LEU 65 + QB GLU 67 OK 31 67 83 56 4.2-4.4 3.6/1340=30, 932=29, ~2387=12 HE ARG 44 - QB GLN 71 far 0 91 0 - 6.3-10.3 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.7-7.6 H LEU 65 - QB GLN 71 far 0 90 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.83: HA ALA 61 + HG3 GLN 64 OK 83 95 95 92 2.9-4.1 2329/1.8=55...(5) HB THR 56 - HG3 GLN 64 far 0 95 0 - 7.1-8.6 Violated in 1 structures by 0.02 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.0-3.5 908=100, 907/1.8=77...(15) H LEU 62 - HG3 GLN 64 far 0 99 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 5.07 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 4.3-5.0 939/1.8=92, 931/2334=90...(6) Violated in 0 structures by 0.00 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.5-3.6 3.4=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 6.4-8.1 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG3 GLN 64 far 0 63 0 - 7.6-8.1 Violated in 20 structures by 3.38 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.61 A increased from 4.34 A): 2 out of 7 assignments used, quality = 0.99: HA ARG 66 + HB3 LEU 65 OK 93 99 98 97 3.9-4.6 3.0/943=77, 3.5/954=45...(9) HA LEU 62 + HB3 LEU 65 OK 89 97 93 100 3.7-4.7 2368/3.2=74, 2369/3.2=66...(13) HA LEU 84 - HB3 LEU 65 far 0 60 0 - 4.8-5.9 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 6.7-7.7 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 8.6-11.1 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 8.8-9.4 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 8 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.3-3.3 2368/3.2=65, 203/930=54...(14) HA ARG 66 + HB2 LEU 65 OK 31 89 38 92 3.9-4.7 ~943=46, 2355/1.8=33...(10) HA GLU 113 - HB2 LEU 365 far 0 92 0 - 5.3-6.2 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 5.5-6.7 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 7.4-9.7 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 9.1-11.3 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 9.3-10.0 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.2-2.7 3.2=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 6.1-6.7 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 7.0-7.9 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.8-8.8 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.5 3.2=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 6.2-6.9 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 6.5-8.1 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 9.1-9.7 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.5-10.6 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 9.6-11.1 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.8-11.7 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 4.14 A increased from 3.90 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 3.8-4.2 2014=84, 1.8/2370=83...(7) HB2 PHE 47 - QD2 LEU 65 far 0 89 0 - 4.5-4.9 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 8.6-9.5 Violated in 3 structures by 0.01 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 0 out of 5 assignments used, quality = 0.00: HB3 PHE 92 - QD2 LEU 65 far 0 76 0 - 4.6-5.4 HB2 PHE 92 - QD2 LEU 65 far 0 63 0 - 5.0-6.2 HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 5.8-8.5 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 7.6-8.3 HB3 PHE 92 - QD2 LEU 365 far 0 76 0 - 9.6-10.2 Violated in 20 structures by 0.48 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 2.8-3.4 2261=89, 2262/8282=56...(16) QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 5.4-6.0 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.3-7.2 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.9-6.0 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.2-8.8 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 7.6-7.9 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 65 OK 35 92 63 61 2.7-4.9 179/3.0=23, 173/3.0=20...(5) QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.0-8.4 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 4.22 A increased from 3.97 A): 1 out of 5 assignments used, quality = 0.92: QG1 VAL 88 + HB3 LEU 65 OK 92 96 98 99 3.8-4.2 2365/1.8=81, 8282/3.2=68...(7) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.7-8.1 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.5-10.8 QG1 VAL 88 - HB3 LEU 365 far 0 96 0 - 9.8-10.5 Violated in 1 structures by 0.01 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.78: QG1 VAL 88 + HB2 LEU 65 OK 78 87 93 98 3.5-4.1 2364/1.8=69, 8282/3.2=60...(8) QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 9.1-9.8 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 9.4-11.3 Violated in 3 structures by 0.01 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 3.9-4.5 2261/3.2=88, 2375/3.0=74...(10) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 6.4-7.7 QD2 LEU 62 - HB2 LEU 365 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.36 A increased from 5.04 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + HB3 LEU 65 OK 96 98 98 100 4.7-5.3 2261/3.2=91, 2366/1.8=87...(8) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 5.6-6.3 QD2 LEU 62 - HB3 LEU 365 far 0 98 0 - 8.2-8.9 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 8.9-11.2 Violated in 3 structures by 0.01 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 11 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.8-2.6 2369/2.1=58...(16) HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.2-6.2 HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.6-5.9 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.9-7.4 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.1-6.9 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 6.6-7.1 HA LEU 62 - QD1 LEU 365 far 0 99 0 - 8.4-9.4 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 8.9-9.4 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 9.1-9.8 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 9.2-10.0 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.37 A increased from 4.11 A): 1 out of 7 assignments used, quality = 0.87: HA LEU 62 + QD2 LEU 65 OK 87 95 93 100 3.7-4.4 2368/2.1=83, 203/937=54...(13) HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 4.8-6.8 HA ARG 66 - QD2 LEU 65 far 0 99 0 - 5.7-5.9 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 6.5-7.6 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 8.7-9.6 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.2-10.0 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 9.8-10.5 Violated in 4 structures by 0.04 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 50 + QD2 LEU 65 OK 99 100 100 99 3.0-3.4 2011=70, 1.8/2359=67...(7) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 4.3-5.0 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.2-3.1 3.2=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 5.7-6.5 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 7.9-9.0 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 9.0-10.2 HB3 LEU 62 - QD2 LEU 365 far 0 95 0 - 9.8-10.6 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 6 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 5.5-6.1 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 5.6-6.1 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 6.9-8.5 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 9.1-9.8 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 7 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 3.3-4.0 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.7-7.4 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 6.8-7.9 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 8.7-9.6 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 62 - QD2 LEU 65 far 0 100 0 - 4.8-5.3 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.3-6.9 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.2-9.0 QD2 LEU 62 - QD2 LEU 365 far 0 100 0 - 7.4-8.0 Violated in 20 structures by 1.05 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.32: QD2 LEU 62 + HG LEU 65 OK 32 98 33 100 4.1-5.8 2261/2.1=90, 2366/3.0=54...(8) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.3-8.4 QD2 LEU 62 - HG LEU 365 far 0 98 0 - 7.7-9.0 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 8.6-12.5 Violated in 10 structures by 0.49 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 8.1-10.3 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.8-10.6 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 7.7-9.5 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.6-9.3 QB ARG 46 - HG LEU 65 far 0 65 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 4.02 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 68 + HA LEU 65 OK 92 97 98 96 3.4-4.1 2485=95, 2511/2386=31 Violated in 2 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.86: HA PHE 47 + QD2 LEU 65 OK 86 100 100 86 4.2-4.6 3.7/2404=69, 5.6/2405=42 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 8.6-9.6 Violated in 3 structures by 0.01 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 1 out of 5 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 2.2-5.0 2368/2.1=97, 2369/2.1=93...(12) HA GLU 113 - HG LEU 365 far 0 100 0 - 5.6-8.8 HA ARG 66 - HG LEU 65 far 0 99 0 - 6.0-6.3 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 7.2-9.2 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.8-2.8 315=97, 2405/3.2=80...(15) H GLU 67 + HB3 LEU 65 OK 43 93 48 97 4.8-5.3 209/943=70, 954=61...(7) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 7.4-8.3 H TRP 72 - HB3 LEU 65 far 0 63 0 - 8.9-9.7 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 3.5-3.6 933=95, 930/1.8=82...(15) HE ARG 44 - HB3 LEU 65 far 0 98 0 - 9.0-13.2 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 3 assignments used, quality = 1.00: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 3.4-4.0 315/1.8=93, 93/3.0=77...(14) H GLU 67 + HB2 LEU 65 OK 95 99 100 96 4.3-4.5 954/1.8=69, 209/4.7=68...(6) HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.2-2.8 930=94, 933/1.8=75...(15) 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: HE22 GLN 59 - HA LEU 365 far 0 71 0 - 7.9-8.8 QD PHE 92 - HA LEU 65 far 0 81 0 - 8.7-9.4 Violated in 20 structures by 2.62 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 1.9-2.5 102=74, 2404/793=71...(9) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 1.9-2.2 2.2/2386=75, 315/3.0=75...(9) H GLU 67 + HA LEU 65 OK 78 83 100 94 3.9-4.2 210/3.6=63, 952/4.9=42...(9) H TRP 72 - HA LEU 65 far 0 78 0 - 7.8-8.5 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 10.0-10.6 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 3.6-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HB2 LEU 65 OK 97 99 100 98 4.4-5.3 201/930=91, 208/4.7=58...(4) H LEU 62 + HB2 LEU 65 OK 90 90 100 100 4.1-5.2 2399/3.2=83, 3.0/2356=66...(12) H LEU 93 - HB2 LEU 65 far 0 100 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 0 out of 3 assignments used, quality = 0.00: H LEU 62 - HB3 LEU 65 far 0 90 0 - 5.6-6.3 H GLN 64 - HB3 LEU 65 far 0 99 0 - 5.9-6.3 H LEU 93 - HB3 LEU 65 far 0 100 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 2.1-4.2 2405/2.1=98, 2397/2.1=96...(12) H GLU 67 - HG LEU 65 far 4 83 5 - 5.3-6.6 H TRP 72 - HG LEU 65 far 0 78 0 - 9.8-11.6 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.50 A increased from 5.41 A): 2 out of 3 assignments used, quality = 0.57: H GLN 64 + HG LEU 65 OK 35 99 38 95 3.6-6.7 181/2393=85, 2407/2.1=42 H LEU 62 + HG LEU 65 OK 34 90 38 100 3.0-5.9 2399/2.1=97, 3.7/8144=80...(11) H LEU 93 - HG LEU 65 far 0 100 0 - 5.9-7.7 Violated in 2 structures by 0.00 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.9-4.2 2400/2.1=77, 935=77...(15) HE ARG 44 - HG LEU 65 far 0 95 0 - 9.5-14.2 Violated in 3 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.8-2.9 3230=95, 2.9/1170=47...(12) HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.1-4.8 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 5.6-6.0 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 7.5-8.2 HA PHE 92 - QD1 LEU 365 far 0 100 0 - 8.7-9.4 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 9.9-10.5 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 4.25 A increased from 3.57 A): 2 out of 5 assignments used, quality = 0.74: HE22 GLN 59 + QD1 LEU 365 OK 64 85 100 75 3.7-4.3 2402/2.1=51, 186/887=24...(6) QD PHE 92 + QD1 LEU 65 OK 27 92 30 99 4.1-4.7 2.7/8285=67, 3.7/2394=65...(9) QD PHE 92 - QD1 LEU 365 far 0 92 0 - 5.8-6.7 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.7-8.3 H LEU 96 - QD1 LEU 65 far 0 100 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 50 - QD1 LEU 65 far 0 100 0 - 4.6-5.2 QE PHE 92 - QD1 LEU 365 far 0 76 0 - 4.8-5.7 QE PHE 92 - QD1 LEU 65 far 0 76 0 - 5.7-6.3 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 9.8-11.5 Violated in 20 structures by 0.65 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 47 + QD1 LEU 65 OK 97 100 98 100 2.8-4.1 2405/2.1=78, 317/2.1=66...(15) H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.7-6.1 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 9.2-10.5 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.6-10.6 Violated in 1 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 - QD1 LEU 65 far 0 98 0 - 4.6-5.3 HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 9.9-11.3 Violated in 20 structures by 0.78 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.90: H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.6-3.5 887=71, 3.0/2368=70...(15) H LEU 93 - QD1 LEU 65 far 0 100 0 - 4.4-5.1 H GLN 64 - QD1 LEU 65 far 0 99 0 - 4.6-5.4 H LEU 62 - QD1 LEU 365 far 0 90 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 3.2-3.8 936=88, 2408/2.1=68...(14) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 2.5-3.0 1170=98, 2.9/2394=75...(13) Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 5.18 A increased from 4.14 A): 1 out of 5 assignments used, quality = 0.55: HE22 GLN 59 + QD2 LEU 365 OK 55 85 90 72 4.4-5.4 2395/2.1=65, 3239/3229=17 QD PHE 92 - QD2 LEU 65 far 0 92 0 - 5.5-6.2 H LEU 96 - QD2 LEU 65 far 0 100 0 - 6.7-8.1 QD PHE 92 - QD2 LEU 365 far 0 92 0 - 7.5-8.0 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 8.1-9.8 Violated in 3 structures by 0.02 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 4.08 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 3.6-4.0 281=95, 2.6/2370=69...(9) QE PHE 92 - QD2 LEU 365 far 0 76 0 - 5.9-6.7 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 7.1-7.8 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 7.8-9.4 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 2 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 2.4-3.0 2.2/2405=65, 303=64...(13) HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.9-2.9 2.2/2404=70, 2397/2.1=63...(15) H GLU 67 - QD2 LEU 65 far 0 83 0 - 4.8-5.6 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.6-9.1 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.89: H ALA 63 + QD2 LEU 65 OK 89 95 95 99 4.3-5.5 3.6/2369=78, 906/2.1=76...(5) H GLU 90 - QD2 LEU 65 far 0 99 0 - 5.7-7.0 H HIS 51 - QD2 LEU 65 far 0 90 0 - 6.4-6.9 H ALA 117 - QD2 LEU 365 far 0 85 0 - 7.9-9.4 Violated in 1 structures by 0.01 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 2 out of 5 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 99 100 100 99 3.3-4.6 181/2408=81, 180/2406=61...(5) H LEU 62 + QD2 LEU 65 OK 98 98 100 100 3.8-4.5 2399/2.1=90, 3.0/2369=81...(13) H LEU 93 - QD2 LEU 65 far 15 100 15 - 4.8-6.0 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.9-9.3 H LEU 62 - QD2 LEU 365 far 0 98 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 2.0-3.2 937=88, 2400/2.1=74...(14) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 3.6-4.4 1171=99, 1170/2.1=98...(11) Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 4.5-8.2 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 8.0-9.5 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.46 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 88 + QG ARG 66 OK 95 100 95 100 3.9-4.4 3144=98, 8231/2.1=94...(5) QG1 VAL 119 - QG ARG 366 far 0 78 0 - 8.7-9.7 Violated in 2 structures by 0.01 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 5.50 A increased from 4.60 A): 1 out of 7 assignments used, quality = 0.37: QG1 VAL 88 + QG ARG 66 OK 37 100 38 100 5.5-5.8 2.1/2411=95, ~8231=86...(7) QD2 LEU 118 - QG ARG 366 far 0 97 0 - 8.0-8.7 QG1 VAL 88 - QG ARG 366 far 0 100 0 - 8.5-9.2 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 8.6-10.4 QD1 LEU 118 - QG ARG 366 far 0 65 0 - 9.0-10.0 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 9.7-11.6 Violated in 19 structures by 0.21 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 3 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + QG ARG 66 OK 81 100 95 85 5.1-5.5 8282/2412=63, 946/942=43...(4) QD1 LEU 84 + QG ARG 66 OK 80 96 90 93 3.2-5.7 2427/2.1=57, 3027/4.5=54...(5) QD1 LEU 87 + QG ARG 66 OK 74 96 83 94 4.6-5.6 ~8226=57, 2431/3.4=46...(5) QD2 LEU 89 - QG ARG 366 far 0 93 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 8.9-9.6 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 9.6-10.2 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.4-8.0 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.9-3.4 3.4=100 HA GLU 113 + QG ARG 366 OK 42 100 93 45 3.0-4.1 183=19, 1289/2.5=16...(4) HA LEU 62 - QG ARG 66 far 10 78 13 - 4.2-5.0 HA LYS 80 - QG ARG 66 far 0 95 0 - 6.2-8.4 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 8.2-9.2 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 4 assignments used, quality = 0.99: HA ALA 63 + QG ARG 66 OK 98 100 100 98 2.2-2.8 2421/2.5=75, 213/942=72 HA GLN 64 + QG ARG 66 OK 58 76 95 80 4.5-4.9 214/953=62, 2453/2459=24...(4) HA GLU 114 - QG ARG 366 far 0 97 0 - 5.3-6.4 HA GLU 85 - QG ARG 66 far 0 73 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.9-3.3 3.3=100 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 4.1-8.4 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 8.9-12.0 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 9.6-10.7 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 9.6-12.9 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 8 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 5.0-8.3 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 8.2-9.7 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.9-11.1 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.0-12.5 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.6-12.3 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 6 assignments used, quality = 0.77: HA ALA 63 + HD3 ARG 66 OK 77 100 83 93 3.0-5.3 2422/1.8=74, 213/2439=52 HA GLU 114 - HD3 ARG 366 far 11 92 13 - 4.8-7.2 HA GLN 64 - HD3 ARG 66 far 2 87 3 - 4.7-7.9 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 6.3-9.1 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 8.0-11.9 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 8.3-9.6 Violated in 2 structures by 0.08 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.12 A increased from 4.82 A): 1 out of 6 assignments used, quality = 0.97: HA ALA 63 + HD2 ARG 66 OK 97 100 100 97 2.0-5.1 2421/1.8=86, 213/2441=56 HA GLU 114 - HD2 ARG 366 far 2 92 3 - 5.0-8.2 HA GLN 64 - HD2 ARG 66 far 2 87 3 - 5.2-8.1 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 7.1-9.3 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 8.3-9.6 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-3.1 3.3=100 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 4.8-7.1 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 9.1-12.9 HB3 PRO 109 - HD2 ARG 366 far 0 63 0 - 9.5-12.6 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 9.6-10.7 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 7 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 4.9-8.3 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 8.2-9.7 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.9-11.1 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 2.8-3.2 3145=94, 2429/2.5=62...(6) Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 - QB ARG 66 far 0 100 0 - 4.6-5.2 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 7.0-9.1 QG1 VAL 88 - QB ARG 366 far 0 100 0 - 8.7-9.4 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 9.3-10.0 QD2 LEU 118 - QB ARG 366 far 0 97 0 - 9.6-10.4 Violated in 20 structures by 0.95 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.87: QD1 LEU 84 + QB ARG 66 OK 74 96 100 78 2.9-4.1 3027/3.4=41, 2431/2.5=36...(5) QD1 LEU 87 + QB ARG 66 OK 51 96 60 89 3.3-4.7 ~8226=45, 2431/2.5=41...(6) QD1 LEU 65 - QB ARG 66 far 0 100 0 - 4.9-5.2 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 9.5-10.6 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.3 3.3=100 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 8.5-9.5 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.82 A increased from 3.40 A): 1 out of 5 assignments used, quality = 0.96: QG2 VAL 88 + HA ARG 66 OK 96 100 100 96 3.2-3.7 8231/2.5=73, 944/3.0=57...(5) QG2 VAL 88 - HA GLU 413 far 0 57 0 - 4.7-5.8 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 7.5-8.1 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 88 - HA GLU 413 far 0 58 0 - 5.2-6.1 QG1 VAL 88 - HA ARG 66 far 0 100 0 - 5.8-6.3 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 6.7-9.1 QG1 VAL 88 - HA GLU 113 far 0 58 0 - 6.9-7.3 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 7.4-7.7 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.8-8.5 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 9.5-10.2 Violated in 20 structures by 0.73 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 9 assignments used, quality = 0.98: QD1 LEU 87 + HA ARG 66 OK 91 96 100 95 2.5-4.0 2.1/8226=61, 8273=38...(11) QD1 LEU 84 + HA ARG 66 OK 80 96 100 84 2.4-3.5 3027/3.0=34, 2427/2.5=34...(7) QD1 LEU 65 - HA GLU 413 far 0 58 0 - 5.2-6.2 QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.6-5.9 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 6.6-7.5 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 7.2-8.3 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 8.0-9.1 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 2.1-2.5 4.8=100 QE PHE 47 - QG ARG 66 far 0 87 0 - 6.3-6.6 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 - 8.7-12.1 Violated in 20 structures by 5.65 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.96: H GLU 67 + HD3 ARG 66 OK 96 98 98 100 2.5-5.4 953/2.5=93, 952/3.3=89...(10) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.7-9.5 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 8.5-10.5 Violated in 1 structures by 0.01 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD2 ARG 66 far 0 89 0 - 9.1-12.6 Violated in 20 structures by 6.04 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 3.0-5.3 953/2.5=95, 952/3.3=91...(10) QE PHE 47 - HD2 ARG 66 far 0 76 0 - 7.3-9.3 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 7.4-9.5 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 3.2-3.7 952=98, 209/941=69...(12) QE PHE 47 - QB ARG 66 far 0 76 0 - 5.9-6.3 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 1 out of 6 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.5 3.5=100 QE PHE 47 - HA ARG 66 far 0 76 0 - 5.0-5.5 H GLU 67 - HA GLU 413 far 0 57 0 - 6.3-7.1 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 8.5-9.4 QE PHE 47 - HA GLU 413 far 0 37 0 - 9.0-9.7 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 5.04 A increased from 4.75 A): 1 out of 3 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.4-5.0 942/2.5=95, 941/3.3=94...(8) H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.0-9.2 H GLU 81 - HD2 ARG 78 far 0 39 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 - HD3 ARG 66 far 0 57 0 - 8.0-10.4 H VAL 88 - HD2 ARG 78 far 0 34 0 - 9.9-11.7 Violated in 20 structures by 4.25 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 2.5-4.8 942/2.5=92, 941/3.3=90...(7) H GLU 81 - HD2 ARG 66 far 0 78 0 - 6.6-8.8 H GLU 81 - HD2 ARG 78 far 0 46 0 - 9.6-10.1 Violated in 1 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 2.3-2.4 942=96, 941/2.1=95...(11) H GLU 81 - QG ARG 66 far 0 78 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.8-2.9 3.0=100 H ARG 66 - HA GLU 413 far 0 53 0 - 4.9-5.8 H GLU 81 - HA ARG 66 far 0 78 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.48: H ALA 116 + HA GLU 113 OK 48 48 100 99 3.8-4.0 3.0/1623=72, 975=65...(12) H LEU 68 - HA ARG 66 far 0 99 0 - 4.8-5.0 H LEU 89 - HA ARG 66 far 0 95 0 - 7.9-8.8 H LEU 68 - HA GLU 413 far 0 55 0 - 8.6-9.5 H LEU 89 - HA GLU 113 far 0 50 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-2.5 3.4=100 H GLU 81 - QB ARG 66 far 0 78 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 - QB ARG 66 far 0 57 0 - 5.2-6.3 Violated in 20 structures by 1.14 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.4-2.5 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.8-6.3 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.9-4.3 2457/1.8=82, 282/270=59...(7) QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 8.4-9.5 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 5.39 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.98: HG2 GLN 71 + HG3 GLU 67 OK 98 99 100 98 4.6-5.2 3.5/270=86, 3.5/2467=74 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.69 A increased from 4.41 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 64 + HG3 GLU 67 OK 97 100 100 97 4.3-4.6 2454/1.8=86, 214/2468=61 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 7.0-7.5 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.93: HA GLN 64 + HG2 GLU 67 OK 93 100 100 94 2.8-3.0 2453/1.8=69, 214/2472=55...(5) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 6.4-6.9 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 5.5-6.4 HG2 GLN 71 - HG2 GLU 67 far 0 99 0 - 5.6-6.3 HB3 ASP 120 - HG2 GLU 367 far 0 99 0 - 9.0-10.3 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 9.2-10.0 Violated in 20 structures by 1.01 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.50 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.80: QG ARG 66 + HG2 GLU 67 OK 80 89 90 100 5.3-5.6 2235/2.5=92, 2459/1.8=82...(5) QB ALA 63 - HG2 GLU 67 poor 18 71 38 68 5.3-5.9 4.8/2454=65, 2462/2.5=8 Violated in 10 structures by 0.08 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 68 + HG2 GLU 67 OK 98 99 100 99 2.1-3.6 2451/1.8=78, 2.1/2458=68...(6) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 7.5-9.1 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 8.3-9.3 QG2 VAL 119 - HG2 GLU 367 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.92: QD1 LEU 68 + HG2 GLU 67 OK 92 93 100 99 1.8-3.9 2.1/2457=86, ~2451=65...(4) Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.50 A increased from 5.00 A): 1 out of 3 assignments used, quality = 0.35: QG ARG 66 + HG3 GLU 67 OK 35 89 40 99 5.6-5.7 2235/2.5=92, 953/2468=74...(5) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 6.0-6.7 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 9.1-10.3 Violated in 20 structures by 0.11 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 9 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.2 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 66 76 98 89 2.2-2.3 3.0=64, 1765/2465=19...(12) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 4.0-4.6 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 4.6-5.6 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.1-6.4 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 7.0-7.9 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 7.3-8.0 HG2 GLU 67 - HB2 GLU 60 far 0 98 0 - 9.6-10.6 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 9.7-10.9 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 2.4-2.5 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 3.6-5.3 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.6-5.1 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.2-6.3 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 5.8-6.3 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.9-7.5 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 7.2-8.1 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 9.3-10.0 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 9.3-11.1 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 9.4-11.2 HB VAL 119 - HB3 GLN 364 far 0 61 0 - 9.5-11.9 HB VAL 119 - QB GLU 367 far 0 96 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.80: QG ARG 66 + QB GLU 67 OK 80 89 98 92 3.1-3.2 953/951=48, 2459/2.5=28...(11) QB ALA 63 - QB GLU 67 poor 7 71 35 28 3.5-4.2 4.8/2466=19, 934/932=5 QB ALA 63 - HB2 GLU 60 far 0 66 0 - 4.6-5.4 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.9-5.1 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 6.3-6.8 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.8-9.5 QG ARG 74 - QB GLU 67 far 0 96 0 - 9.2-10.2 Violated in 1 structures by 0.01 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 1 out of 12 assignments used, quality = 0.26: QG2 VAL 119 + HB2 GLU 360 OK 26 95 100 27 2.5-3.4 270/265=24, ~191=4 QD2 LEU 68 - HB3 GLN 64 poor 18 66 28 - 3.8-4.6 QD2 LEU 68 - QB GLU 67 far 7 99 8 - 3.8-5.1 HG LEU 65 - HB3 GLN 64 far 0 68 0 - 4.9-6.9 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.1-7.6 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 7.1-7.9 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 7.2-9.8 QG2 VAL 119 - HB3 GLN 364 far 0 65 0 - 7.7-9.1 QG2 VAL 119 - QB GLU 367 far 0 99 0 - 8.2-9.8 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 9.0-9.7 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.79: QD1 LEU 68 + HB3 GLN 64 OK 62 67 100 92 1.8-2.3 2497/3.0=54, 2499/3.0=54...(5) QD1 LEU 68 + QB GLU 67 OK 44 100 48 93 2.6-4.6 971/4.0=57, 2458/2.5=45...(5) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 7.0-8.0 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 10 assignments used, quality = 0.87: QG2 THR 56 + HB2 GLU 60 OK 87 90 100 97 3.0-3.5 2233/1.8=62, 2229/3.0=58...(7) HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 5.1-7.9 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 5.8-6.7 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.4-7.7 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.4-9.8 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 8.1-8.7 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.1-8.9 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.9-9.3 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 12 assignments used, quality = 0.94: HA GLN 64 + QB GLU 67 OK 83 100 100 83 1.9-2.5 214/951=40, 2454/2.5=35...(6) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.3-2.4 3.0=100 HA ALA 63 - QB GLU 67 far 0 76 0 - 3.9-4.3 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 4.5-5.8 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 4.9-5.3 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.6-6.6 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 6.8-7.7 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 7.3-7.9 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.5-8.3 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.3-9.1 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.5-9.6 HA ARG 74 - QB GLU 67 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 3.7-4.6 268=97, 1.7/270=96...(6) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 4.3-4.4 951/2.5=94, 2472/1.8=84...(9) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 8.4-8.6 Violated in 4 structures by 0.00 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.9-3.7 270=100, 1.7/2467=66...(6) Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 5.29 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 4.5-5.3 2467/1.8=92, 1.7/2473=91...(5) Violated in 1 structures by 0.00 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 3.7-4.0 950=92, 951/2.5=87...(8) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.82 A increased from 4.06 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 4.0-4.8 270/1.8=97, 1.7/2471=68...(5) Violated in 0 structures by 0.00 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.9-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 7.7-8.0 H GLU 67 - HA GLU 60 far 0 88 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 3.3-3.5 973/2.5=98, 2477/1.8=80...(5) Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 2.3-2.8 973/2.5=80, 217/2472=71...(6) Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 0 out of 1 assignment used, quality = 0.00: H LEU 65 - HG2 GLU 67 far 0 90 0 - 5.6-5.9 Violated in 20 structures by 0.34 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 2.1-2.1 951=100, 950/2.5=38...(10) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.0-5.5 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.0-6.8 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.6-7.0 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.4-10.4 QE PHE 47 - HB2 GLU 60 far 0 87 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: H GLN 71 - HA GLU 67 far 0 89 0 - 5.3-5.5 H ARG 74 - HA GLU 67 far 0 71 0 - 8.1-8.6 H TYR 52 - HA GLU 60 far 0 49 0 - 9.7-10.2 Violated in 20 structures by 0.99 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H GLN 71 - QB GLU 67 far 0 78 0 - 6.3-6.5 H ARG 74 - QB GLU 67 far 0 83 0 - 9.2-9.7 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.3-9.6 Violated in 20 structures by 1.97 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.84 A increased from 3.41 A): 1 out of 6 assignments used, quality = 0.68: HB2 PHE 47 + QD2 LEU 68 OK 68 68 100 100 3.0-3.8 2484/2.1=54, 3.0/2487=50...(13) QD ARG 46 - QD2 LEU 68 far 0 99 0 - 4.9-6.1 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 7.4-8.9 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 7.9-8.7 QD ARG 124 - QD2 LEU 368 far 0 68 0 - 8.4-14.4 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.9-10.5 Violated in 1 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 2.2-3.8 2.7/2511=63, 3.0/2486=61...(11) QD ARG 46 - QD1 LEU 68 far 0 98 0 - 5.2-7.2 HB2 PHE 50 - QD1 LEU 68 far 0 100 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 4.00 A increased from 3.77 A): 1 out of 4 assignments used, quality = 0.89: HA LEU 65 + QD1 LEU 68 OK 89 97 95 96 3.4-4.1 2378=94, 102/306=36 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 9.1-13.0 HA ALA 116 - QD1 LEU 368 far 0 100 0 - 9.4-10.1 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.7-10.3 Violated in 3 structures by 0.01 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 1.9-3.6 1975=86, 3.0/2484=54...(9) HA3 GLY 57 - QD1 LEU 68 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 3.4-4.3 1975/2.1=79, 3.0/2483=69...(9) Violated in 2 structures by 0.01 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.79: HG2 GLN 71 + HA LEU 68 OK 79 99 100 81 3.3-4.1 271/2516=61, 2507/809=50 HA ARG 44 - HA LEU 68 far 0 85 0 - 6.8-7.6 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.1-8.8 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.4-9.5 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 2.5-3.2 3.2=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.7-7.2 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.0-3.1 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 2 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 68 far 0 78 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-2.6 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 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 - 6.5-8.4 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 8.6-9.1 QB ALA 117 - HB2 LEU 368 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.6-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 6.9-7.1 QB ALA 63 - HA LEU 68 far 0 65 0 - 7.8-8.4 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.3-9.5 QB ALA 117 - HA LEU 368 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 5.30 A increased from 4.99 A): 1 out of 4 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 3.5-5.2 1.8/2484=100...(11) HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 5.4-9.5 HB2 CYS 49 - QD1 LEU 68 far 0 60 0 - 5.8-8.3 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 9.6-10.3 Violated in 1 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.97: HG2 GLN 64 + QD1 LEU 68 OK 97 99 100 98 4.2-4.8 1.8/2499=79, 907/2513=50...(5) HA ARG 44 - QD1 LEU 68 far 0 93 0 - 5.2-6.9 HG2 GLN 71 - QD1 LEU 68 far 0 95 0 - 6.0-7.0 HB3 ASP 120 - QD1 LEU 368 far 0 100 0 - 7.5-8.8 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 9.0-10.0 Violated in 2 structures by 0.00 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 5.12 A increased from 4.82 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 4.1-5.0 2009=100 HB2 CYS 69 - QD1 LEU 68 far 2 95 3 - 5.2-5.6 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.89: HG3 GLN 64 + QD1 LEU 68 OK 89 90 100 98 3.8-4.2 1.8/2497=80, 3.4/929=48...(5) HB3 CYS 69 - QD1 LEU 68 far 0 97 0 - 6.5-6.9 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.2-10.3 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 2.2-3.2 3.2=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 8.1-11.3 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.0-3.1 3.2=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.0-6.0 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 6.5-8.1 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 7.2-9.1 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.6-9.2 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 5 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.5-3.2 3.2=100 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 7.2-8.0 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 7.4-8.4 QB ALA 117 - QD2 LEU 368 far 0 100 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.81 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.77: QB ALA 43 + QD2 LEU 68 OK 77 87 95 93 3.2-3.9 1633=80, 2.1/1582=46...(5) QG ARG 66 - QD2 LEU 68 far 0 100 0 - 6.5-7.4 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 7.4-9.8 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.9-8.7 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 8.2-9.2 Violated in 1 structures by 0.01 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 0 out of 3 assignments used, quality = 0.00: QB ARG 46 - QD2 LEU 68 far 0 71 0 - 3.4-4.1 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.0-5.9 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 7.7-8.1 Violated in 20 structures by 0.78 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.2-3.2 3.2=100 HB3 GLN 64 - QD2 LEU 68 far 0 68 0 - 3.8-4.6 QB GLN 71 - QD2 LEU 68 far 0 68 0 - 4.0-4.9 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.7-12.4 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 5.17 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + QD2 LEU 68 OK 99 100 100 99 4.4-5.0 2488/809=75, 3.5/281=69...(5) HA ARG 44 - QD2 LEU 68 far 0 60 0 - 5.4-6.2 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 6.2-6.8 HB3 ASP 120 - QD2 LEU 368 far 0 92 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 5.02 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 3.8-4.9 1.8/2483=99, 3.0/2487=79...(15) HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 6.9-10.1 HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 7.0-8.8 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 0 out of 5 assignments used, quality = 0.00: H PHE 50 - QD1 LEU 68 far 0 83 0 - 4.8-6.1 HE22 GLN 59 - QD1 LEU 368 far 0 100 0 - 8.1-9.3 HZ PHE 92 - QD1 LEU 368 far 0 76 0 - 9.2-9.9 H LEU 96 - QD1 LEU 68 far 0 83 0 - 9.6-11.4 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 9.7-10.4 Violated in 20 structures by 0.95 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 50 - QD1 LEU 68 far 0 100 0 - 3.8-4.7 HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.1-8.1 Violated in 20 structures by 0.63 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 2.3-3.6 2.7/2484=60, 306=51...(14) QE PHE 50 - QD1 LEU 68 far 0 83 0 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 5.50 A increased from 4.66 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 64 + QD1 LEU 68 OK 99 99 100 100 4.8-5.4 1.7/929=77, 3.4/2497=77...(6) H PHE 47 + QD1 LEU 68 OK 94 99 95 100 3.3-5.7 3.0/2486=95, 4.0/2484=80...(6) Violated in 0 structures by 0.00 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.95: H GLN 64 + QD1 LEU 68 OK 95 97 100 98 4.3-5.1 907/2497=71...(5) H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.5-8.5 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.5-7.9 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.4-10.4 Violated in 0 structures by 0.00 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 1.9-3.5 971=93, 2534/2.1=76...(12) H ALA 116 - QD1 LEU 368 far 0 81 0 - 9.5-10.7 H LEU 89 - QD1 LEU 68 far 0 85 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.31 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.7-4.2 987/3.2=68, 959/971=66...(6) H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.85: H GLN 71 + HA LEU 68 OK 85 100 100 85 3.5-3.8 271/2488=57, 278/809=48 Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 2.1-3.6 301=99, 2523/1.8=82...(11) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.50 A increased from 5.15 A): 1 out of 4 assignments used, quality = 0.95: QE PHE 47 + HB2 LEU 68 OK 95 97 98 100 4.2-5.6 2.2/301=99, 2524/1.8=88...(7) H TRP 72 - HB2 LEU 68 far 14 95 15 - 5.3-6.5 H GLU 67 - HB2 LEU 68 far 5 60 8 - 4.3-6.1 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 10.0-10.7 Violated in 7 structures by 0.01 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.2-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.4-3.3 4.6=90, 2526/1.8=75...(7) Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 2.0-2.9 301/1.8=96, 306/3.2=78...(10) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.90: QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 4.0-5.0 2.2/2523=84, ~301=77...(8) H TRP 72 - HB3 LEU 68 far 0 99 0 - 5.5-6.6 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.2-3.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.3-3.0 4.6=95, 987/1.8=93...(7) Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 1 out of 2 assignments used, quality = 0.56: H GLU 67 + HG LEU 68 OK 56 99 65 87 4.6-6.5 217/2528=83, ~2464=24 QE PHE 47 - HG LEU 68 far 0 83 0 - 6.0-6.7 Violated in 9 structures by 0.42 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.28 A increased from 4.03 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.4-4.2 2534/2.1=76, 2514/2.1=72...(9) Violated in 0 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.81: H GLY 39 + QG PRO 38 OK 81 85 100 96 2.3-2.9 640/2.0=67, 4.7=55...(7) H CYS 69 - HG LEU 68 far 0 97 0 - 4.3-4.9 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.83 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 47 + QD2 LEU 68 OK 97 100 98 100 4.4-4.8 306/2.1=95, 2.7/2483=86...(12) Violated in 4 structures by 0.02 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: H GLU 67 - QD2 LEU 68 far 0 76 0 - 5.0-6.0 H TRP 72 - QD2 LEU 68 far 0 85 0 - 5.7-6.4 QE PHE 47 - QD2 LEU 68 far 0 100 0 - 6.2-6.5 Violated in 20 structures by 0.52 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.50 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.57: H ARG 46 + QD2 LEU 68 OK 57 89 65 99 5.0-5.9 397/2533=65...(5) Violated in 17 structures by 0.15 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 5.03 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 3.6-4.9 3.0/2487=80, 4.0/2483=72...(9) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.10 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 3.1-4.0 970=85, 2.9/809=82...(11) Violated in 0 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 4.79 A increased from 3.83 A): 1 out of 3 assignments used, quality = 0.83: H CYS 69 + QD2 LEU 68 OK 83 83 100 100 4.5-4.7 3.6/809=87, 2515/2.1=79...(7) H LEU 65 - QD2 LEU 68 far 0 83 0 - 6.3-6.8 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.89: HB2 TRP 72 + HA CYS 69 OK 79 81 100 99 2.1-3.7 1.8/2553=71, 122/123=58...(6) HB2 PHE 47 + HA CYS 69 OK 48 65 83 89 3.9-4.7 ~96=36, ~200=35...(6) Violated in 0 structures by 0.00 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 - HA CYS 69 far 0 63 0 - 5.6-6.0 Violated in 20 structures by 1.31 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.94: H TRP 72 + HA CYS 69 OK 94 95 100 99 3.0-3.3 247=94, 228/2553=48...(6) QE PHE 47 - HA CYS 69 far 2 97 3 - 4.4-5.0 H GLU 67 - HA CYS 69 far 0 60 0 - 6.5-6.7 HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.98: H LEU 73 + HA CYS 69 OK 91 99 100 92 3.4-3.9 315/247=61, 750/2553=48...(4) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.5 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.8 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 5.21 A increased from 4.63 A): 1 out of 5 assignments used, quality = 0.96: HA ARG 66 + HB3 CYS 69 OK 96 99 100 97 4.5-5.1 2546/1.8=87, 8158/4.0=66...(4) HA ARG 48 - HB3 CYS 69 far 0 63 0 - 7.8-8.5 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 7.9-8.6 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.6-9.9 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + HB3 CYS 69 OK 90 92 98 100 4.2-4.9 2.2/2549=84, 2547/1.8=81...(8) Violated in 1 structures by 0.01 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 3.8-4.2 4.6=96, 2551/1.8=80...(6) Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 3.5-3.5 986=99, 984/1.8=85...(6) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.97: HA ARG 66 + HB2 CYS 69 OK 97 99 100 97 3.0-4.2 2541/1.8=73...(6) HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.1-7.6 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.2-8.5 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 7.7-9.1 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 8.5-10.3 HA GLU 113 - HB2 CYS 369 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 2.9-3.6 2.2/2550=81, 2542/1.8=76...(8) Violated in 0 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.86: QE PHE 47 + HB3 CYS 69 OK 86 89 98 100 3.6-4.3 311=83, 2550/1.8=78...(7) HH2 TRP 72 - HB3 CYS 69 far 17 96 18 - 4.6-5.0 HZ2 TRP 72 - HB3 CYS 69 far 0 81 0 - 5.7-6.3 H GLU 67 - HB3 CYS 69 far 0 100 0 - 6.6-6.8 Violated in 1 structures by 0.01 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.89: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.4-3.2 2549/1.8=80, 2.2/2547=69...(8) H GLU 67 - HB2 CYS 69 far 0 100 0 - 4.9-5.3 HH2 TRP 72 - HB2 CYS 69 far 0 96 0 - 5.7-6.2 HZ2 TRP 72 - HB2 CYS 69 far 0 81 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + HB2 CYS 69 OK 99 100 100 99 2.9-3.8 4.6=86, 2544/1.8=72...(5) H LEU 73 - HB2 CYS 69 far 0 63 0 - 5.0-5.6 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 2.2-2.2 984=96, 986/1.8=85...(6) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 1.9-3.6 2637=85, 228/247=69...(6) Violated in 0 structures by 0.00 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.98: ?HB3 LEU 73 + HA CYS 69 OK 98 99 100 99 4.8-5.2 2557/3.0=97, 992/3.6=84 QG2 VAL 88 - HA CYS 69 far 0 100 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 - HA CYS 69 far 0 68 0 - 8.9-9.3 Violated in 20 structures by 0.95 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 1 out of 4 assignments used, quality = 0.73: QD1 LEU 87 + HA CYS 69 OK 73 81 100 91 3.7-4.5 216/213=54, 209/123=40...(5) ?HB3 LEU 73 - HA CYS 69 poor 9 96 33 29 4.8-5.2 754/2539=16...(3) QD1 LEU 84 - HA CYS 69 far 0 81 0 - 5.0-5.4 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.50 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.89: ?HB3 LEU 73 + HB3 CYS 69 OK 89 99 100 90 3.9-4.5 2554/3.0=75, 992/2544=60 QG2 VAL 88 - HB3 CYS 69 far 0 100 0 - 5.0-5.5 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.60 A increased from 4.33 A): 1 out of 1 assignment used, quality = 0.58: ?HB3 LEU 73 + HB3 CYS 69 OK 58 100 100 58 3.9-4.5 991/2544=48, 1933/2560=18 Violated in 0 structures by 0.00 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HB3 CYS 69 OK 92 100 100 92 3.6-4.3 3002/1.8=57, 990/2544=53...(5) QD1 LEU 87 + HB3 CYS 69 OK 90 100 100 90 2.1-3.0 2563/1.8=43, 304/2542=41...(5) ?HB3 LEU 73 - HB3 CYS 69 lone 8 95 100 8 3.9-4.5 2556/3.0=8 QD1 LEU 65 - HB3 CYS 69 far 0 97 0 - 5.9-7.3 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 9.4-11.6 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.69 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.76: QG2 VAL 88 + HB2 CYS 69 OK 76 100 98 78 4.4-4.7 2429/2546=53, 3164/2550=52 Violated in 3 structures by 0.01 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.60 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.55: ?HB3 LEU 73 + HB3 CYS 69 OK 55 100 100 55 3.9-4.5 991/2544=47, 1933/2560=14 QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 87 + HB2 CYS 69 OK 93 100 100 93 1.8-2.3 304/2547=45, 2556/3.0=40...(6) QD1 LEU 84 + HB2 CYS 69 OK 76 100 80 95 3.4-4.7 3002=66, 990/2551=55...(5) QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 4.9-6.2 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 9.4-10.1 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 - HB2 CYS 69 far 0 68 0 - 6.7-7.1 Violated in 20 structures by 1.07 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 3.7-4.0 5.1=100 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 7.3-8.7 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 - HD3 ARG 70 far 0 100 0 - 5.2-5.8 QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 8.2-8.9 Violated in 20 structures by 0.80 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.7-2.9 3.0=100 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 5.2-8.0 QE MET 83 - HD3 ARG 70 far 0 63 0 - 7.1-7.8 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 8.0-8.7 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 3 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.0-2.2 3.3=100 QG PRO 75 - HD3 ARG 70 far 0 100 0 - 5.1-6.4 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 - HD2 ARG 70 far 0 100 0 - 5.1-5.8 QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 8.5-9.6 Violated in 20 structures by 0.89 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 4.63 A increased from 3.90 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 84 + HG3 ARG 70 OK 89 89 100 100 3.7-4.5 2574/1.8=91, 2573/2.5=83...(5) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + QB ARG 70 OK 99 100 100 99 2.5-3.7 2996/2.5=79, 2574/2.5=63...(6) QD1 LEU 87 - QB ARG 70 far 0 100 0 - 5.3-6.1 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 4.03 A increased from 3.58 A): 1 out of 3 assignments used, quality = 0.76: QD1 LEU 84 + HG2 ARG 70 OK 76 77 100 99 3.2-3.9 2573/2.5=68...(7) QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 6.9-8.2 Violated in 1 structures by 0.00 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 5.2-7.7 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 8.7-9.0 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.3-10.2 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 3.1-3.3 3.3=100 QG PRO 75 - HD2 ARG 70 far 0 100 0 - 3.6-5.3 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-2.2 3.0=100 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 4.6-7.1 QE MET 83 - HD2 ARG 70 far 0 63 0 - 6.2-7.4 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.6-4.4 5.1=100 Violated in 0 structures by 0.00 A. Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A): 1 out of 5 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 far 2 89 3 - 3.0-5.7 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 6.2-7.0 QE MET 83 - HG3 ARG 70 far 0 51 0 - 6.3-7.1 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 4 assignments used, quality = 0.87: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.1 2.5=100 QG PRO 75 - HG3 ARG 70 far 0 90 0 - 4.1-4.7 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 8.5-8.8 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.61 A increased from 2.46 A): 1 out of 6 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.5-2.5 2.5=100 QD LYS 80 - QB ARG 70 far 0 100 0 - 3.4-6.6 QB LEU 84 - QB ARG 70 far 0 97 0 - 4.7-5.8 QE MET 83 - QB ARG 70 far 0 63 0 - 5.6-6.4 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 6.0-10.1 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: QG2 THR 56 - HB2 GLU 53 far 12 77 15 - 3.9-5.4 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.3-10.7 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.7-10.7 Violated in 16 structures by 0.48 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-2.2 3.3=100 HD3 PRO 75 - QB ARG 70 far 0 97 0 - 4.2-4.7 QD ARG 74 - QB ARG 70 far 0 65 0 - 5.5-7.3 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 8.8-11.8 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 5 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 3.1-3.3 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 7.4-7.6 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 9.1-10.0 QD ARG 124 - HB2 GLU 353 far 0 83 0 - 9.3-15.7 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.93: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.7-2.9 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 73 76 100 96 2.3-2.9 2678/1.8=56...(8) QD ARG 74 - HG2 ARG 70 far 0 54 0 - 5.2-6.8 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 2 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-2.2 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.86: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.8-2.9 3.0=100 HD3 PRO 75 - HG3 ARG 70 far 0 89 0 - 3.8-4.2 QD ARG 74 - HG3 ARG 70 far 0 65 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.7-2.9 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.4-3.7 4.1=100 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 2 assignments used, quality = 0.91: HA GLN 71 + HD3 ARG 70 OK 87 89 100 98 2.8-3.8 2.9/273=72, ~274=51...(6) HD2 PRO 75 + HD3 ARG 70 OK 32 100 33 98 4.5-5.8 2682/3.0=64, ~2678=54...(6) Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.47 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.97: HA GLU 67 + HD3 ARG 70 OK 97 100 100 97 4.6-5.3 2596/3.0=78, 196/2597=62...(4) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 2 assignments used, quality = 0.99: HD2 PRO 75 + HD2 ARG 70 OK 95 100 100 95 2.8-4.5 2682/3.0=56, ~2678=48...(6) HA GLN 71 + HD2 ARG 70 OK 78 81 100 96 2.9-4.3 2590/1.8=52, 2.9/274=50...(6) Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 67 - HD2 ARG 70 far 0 100 0 - 6.0-6.5 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 8.0-9.6 Violated in 20 structures by 1.91 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 5.12 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.89: HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 4.7-5.0 2682=100, 1.8/2678=95...(6) HA GLN 71 - HG3 ARG 70 far 0 56 0 - 5.2-6.1 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.76: HA GLU 67 + HG3 ARG 70 OK 76 89 100 85 3.8-4.6 2591/3.0=57, 196/2603=53 HA GLU 76 - HG3 ARG 70 far 0 60 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.9-4.8 989/3.3=92, 2607/3.0=75...(12) H LEU 73 - HD3 ARG 70 far 0 60 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 - HD3 ARG 70 far 0 68 0 - 8.8-9.6 HE ARG 44 - HD3 ARG 70 far 0 89 0 - 9.9-14.2 Violated in 20 structures by 3.67 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 5.50 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 5.3-5.6 989/3.3=96, 2597/1.8=90...(11) H LEU 73 - HD2 ARG 70 far 0 76 0 - 6.2-7.0 Violated in 14 structures by 0.02 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: H ARG 66 - HD2 ARG 70 far 0 68 0 - 10.0-10.5 Violated in 20 structures by 4.89 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: H GLU 67 - HD2 ARG 70 far 0 100 0 - 8.3-8.8 Violated in 20 structures by 3.94 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 - HD3 ARG 70 far 0 100 0 - 6.8-7.7 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 9.4-10.6 Violated in 20 structures by 2.18 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 4.3-4.6 989/2.5=95, 2607/1.8=82...(12) H LEU 73 - HG3 ARG 70 far 0 49 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 5.50 A increased from 4.94 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 - HG3 ARG 70 far 0 87 0 - 5.6-5.9 Violated in 20 structures by 0.27 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.50 A increased from 5.01 A): 1 out of 1 assignment used, quality = 0.98: H ARG 74 + HD3 ARG 70 OK 98 99 100 100 5.2-5.6 3659/3.0=80, 2606/1.8=76...(5) Violated in 12 structures by 0.02 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 ARG 70 OK 100 100 100 100 4.7-5.3 3659/3.0=84, 314/214=76...(5) Violated in 0 structures by 0.00 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.54 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 4.1-4.4 989/2.5=93, 2.9/1195=79...(11) Violated in 0 structures by 0.00 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.77: H ARG 74 + HG2 ARG 70 OK 77 78 100 99 3.9-4.3 314/1195=74, 995/2.5=69...(6) Violated in 0 structures by 0.00 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 2.8-3.2 314=100, 290/319=43...(12) Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.4-2.4 2.5=100 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 5.4-6.6 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 5.9-6.6 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 9.2-10.0 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 4 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.5-2.8 3.0=100 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 8.3-10.2 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 9.8-11.7 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 2 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 - HG2 GLN 71 far 0 63 0 - 5.1-6.1 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 9.8-10.7 Violated in 20 structures by 0.97 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 far 0 63 0 - 4.9-6.0 Violated in 20 structures by 1.14 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 0 80 0 - 6.6-9.5 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 8.0-9.7 Violated in 20 structures by 3.24 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.87 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 - QG GLN 82 far 0 99 0 - 7.3-7.7 Violated in 20 structures by 3.75 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 4.2-4.3 2341/2.5=88, 193/271=79...(4) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.3 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 7.7-8.8 H ALA 42 - HG2 GLN 71 far 0 100 0 - 10.0-11.2 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 1.9-2.2 271=97, 272/1.8=73...(10) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.8-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.30 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 5.1-5.2 2341/2.5=96, 2622/1.8=93...(4) HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.95: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.9-3.2 3.5=100 H GLN 82 - QG GLN 82 far 8 65 13 - 2.4-4.0 H GLU 85 - QG GLN 82 far 0 100 0 - 5.2-6.2 H ALA 43 - HG3 GLN 71 far 0 87 0 - 7.9-9.3 H ALA 42 - HG3 GLN 71 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 3.3-3.5 272=87, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.9-7.3 H ARG 74 - QG GLN 82 far 0 65 0 - 9.6-10.8 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 2.5-2.6 3.4=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.7-9.8 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.3-9.6 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 2.8-2.9 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 3 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.4-3.4 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 9.2-9.5 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.82: H TRP 72 + QB GLN 71 OK 82 85 100 97 2.9-3.2 4.0=70, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.0-5.5 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.0-6.8 H GLU 67 - QB GLN 71 far 0 76 0 - 7.9-8.3 QE PHE 47 - QB GLN 71 far 0 100 0 - 8.1-8.6 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 99 2.5-3.7 1632/3.0=69, 2635/1.8=61...(10) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.1-6.8 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.8-11.4 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.8-10.9 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 8.8-9.7 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 4 assignments used, quality = 0.95: HG LEU 73 + HB3 TRP 72 OK 86 100 88 98 3.9-7.1 1936/750=76, 2636/1.8=76...(5) ?HB3 LEU 73 + HB3 TRP 72 OK 62 98 88 73 4.6-6.0 754/750=50, 1003/993=42 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 7.9-10.2 QD1 LEU 89 - HB3 TRP 72 far 0 68 0 - 9.9-12.2 Violated in 3 structures by 0.06 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 1.9-3.6 2633/1.8=90, 1632/3.0=81...(6) ?HB3 LEU 73 - HB2 TRP 72 far 6 46 13 - 4.5-6.2 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.1-10.5 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.8-11.0 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 8.8-9.6 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.5-11.1 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.50 A increased from 5.34 A): 1 out of 2 assignments used, quality = 0.84: HG LEU 73 + HB2 TRP 72 OK 84 99 88 97 5.0-5.7 1936/2646=73...(6) ?HB3 LEU 73 - HB2 TRP 72 far 12 97 13 - 4.5-6.2 Violated in 4 structures by 0.03 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.97: HA CYS 69 + HB3 TRP 72 OK 97 97 100 100 1.9-3.6 2553=94, 2638/1.8=76...(6) Violated in 0 structures by 0.00 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + HB2 TRP 72 OK 90 90 100 100 2.1-3.7 2637/1.8=82, 123/122=70...(6) Violated in 0 structures by 0.00 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 3.3-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.2-3.2 228=99, 229/1.8=87...(9) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 5.7-6.4 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 2.4-3.8 750=99, 2646/1.8=74...(8) H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.90: H ARG 74 + HB3 TRP 72 OK 82 95 88 99 4.9-6.0 289/750=82, 993=82...(4) H GLN 71 + HB3 TRP 72 OK 46 60 90 85 4.2-5.4 4.5/228=75, ~2925=39 Violated in 0 structures by 0.00 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.57: H ARG 44 + HB3 TRP 72 OK 57 63 100 91 3.2-5.1 3.7/2633=82, 647/3.9=38...(4) H ARG 48 - HB3 TRP 72 far 0 63 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 3.1-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-3.2 229=99, 228/1.8=88...(6) QE PHE 47 - HB2 TRP 72 far 0 89 0 - 5.8-6.8 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.4-4.1 750/1.8=89, 4.6=84...(6) H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.50 A increased from 5.23 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 - HB2 TRP 72 far 12 98 13 - 4.8-6.5 H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.5-8.0 Violated in 17 structures by 0.46 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 7 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.9-4.6 1635/3.0=88...(10) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.2-6.0 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 7.3-9.2 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 7.5-7.8 QB LEU 84 - HA LEU 73 far 0 89 0 - 7.7-9.0 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 8.4-10.5 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 3.0-3.0 1899=96, 753/3.0=91...(8) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 4.8-5.8 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HA LEU 73 far 0 92 0 - 4.8-7.0 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 4.9-5.9 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 6.8-9.5 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 3.2-4.2 4.3=93, 1265/2.1=92, 3.0/1270=79 Violated in 3 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.1-2.6 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.94 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.45: HA ARG 70 + QG ARG 74 OK 45 57 93 85 4.2-5.1 3.5/286=53, 2610/4.2=38...(4) HA MET 83 - QG ARG 74 far 0 90 0 - 9.2-10.3 Violated in 3 structures by 0.02 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 - QG ARG 74 far 0 85 0 - 3.7-4.7 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 5.5-10.4 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 41 - HG LEU 45 far 0 57 0 - 5.7-9.3 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 9.2-12.4 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 9.3-11.2 Violated in 20 structures by 2.45 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - QD ARG 74 far 0 100 0 - 8.3-11.3 HB2 LEU 87 - QD ARG 74 far 0 95 0 - 9.4-11.8 Violated in 20 structures by 4.79 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 3 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.9-7.2 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 8 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 4.2-8.3 QE MET 83 - QG ARG 74 far 0 63 0 - 4.7-5.1 QB ARG 48 - HG LEU 45 far 0 44 0 - 5.1-7.1 HG LEU 84 - QG ARG 74 far 0 89 0 - 8.0-8.6 HG LEU 87 - QG ARG 74 far 0 99 0 - 8.3-10.0 HG LEU 86 - QG ARG 74 far 0 100 0 - 9.8-12.2 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 0 60 0 - 3.6-6.9 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 1.9-3.2 3.3=100 HD3 PRO 75 - HB3 ARG 74 far 0 73 0 - 4.1-4.6 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 4.3-6.4 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 5.0-7.8 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.3 3.3=100 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.1-4.6 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 4.9-5.1 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 5.7-7.3 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 5 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 413 poor 13 75 88 20 1.9-4.2 2417/3.0=10, ~1289=5...(4) QG ARG 66 - HB3 GLU 81 far 0 85 0 - 7.1-9.2 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 4.2-8.3 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.2-6.5 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 8.5-9.2 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 9.0-9.7 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 10 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 0 63 0 - 4.0-4.8 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.7-5.2 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 6.3-8.3 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 6.5-9.0 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 6.6-8.7 QE MET 83 - HB3 GLU 81 far 0 48 0 - 7.8-8.4 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 8.7-12.1 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 9.0-10.3 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 9.7-11.8 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 0 assignments used, quality = 0.00: Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.55: H LEU 73 + QD ARG 74 OK 55 89 100 62 3.9-5.6 289/5.2=62 H ARG 78 - QD ARG 74 far 0 87 0 - 6.4-8.1 Violated in 6 structures by 0.01 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 - HA ARG 74 far 0 98 0 - 7.5-8.0 Violated in 20 structures by 3.95 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.50 A increased from 4.76 A): 1 out of 2 assignments used, quality = 0.80: H TRP 72 + HA ARG 74 OK 80 93 100 85 5.2-5.4 291/3.0=85 H GLU 67 - HA ARG 74 far 0 63 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H ARG 78 - HB3 ARG 74 far 0 97 0 - 5.6-6.6 H LEU 84 - HB3 ARG 74 far 0 97 0 - 9.4-10.0 Violated in 20 structures by 2.51 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: H CYS 49 - HG LEU 45 far 0 60 0 - 5.7-8.3 H ARG 78 - QG ARG 74 far 0 100 0 - 6.7-7.3 H LEU 84 - QG ARG 74 far 0 83 0 - 8.5-9.1 Violated in 20 structures by 1.83 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 1 out of 3 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 far 0 97 0 - 4.0-5.6 HD3 ARG 70 - HD2 PRO 75 far 0 83 0 - 4.5-5.8 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.72 A increased from 4.44 A): 1 out of 3 assignments used, quality = 0.92: HB3 ARG 78 + HA PRO 75 OK 92 96 100 96 4.2-4.6 1645/1643=82...(3) HG3 ARG 70 - HA PRO 75 far 0 96 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 4.66 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.76: HB3 ARG 74 + HD3 PRO 75 OK 76 76 100 100 4.1-4.6 2684/1.8=95, 4.8=90...(4) HG LEU 84 - HD3 PRO 75 far 0 100 0 - 5.2-6.7 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.96: HG3 ARG 70 + HD3 PRO 75 OK 96 100 100 96 3.8-4.2 2682/1.8=58, 4.1/2688=51...(6) HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 5.40 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.68: ?HB3 LEU 73 + HD3 PRO 75 OK 68 91 100 75 4.6-5.3 998/2704=44...(3) HB2 LEU 73 - HD3 PRO 75 far 12 95 13 - 4.8-6.0 Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 84 + HD3 PRO 75 OK 92 100 93 100 3.3-4.1 8315=100, 2697/2.9=54...(8) QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 7.9-8.9 Violated in 2 structures by 0.02 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.39 A increased from 5.08 A): 1 out of 1 assignment used, quality = 0.97: ?HB3 LEU 73 + HD3 PRO 75 OK 97 100 100 97 4.6-5.3 999/2704=90...(4) Violated in 0 structures by 0.00 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 5.05 A increased from 4.25 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 70 + HD2 PRO 75 OK 100 100 100 100 4.7-5.0 2594=96, 2678/1.8=94...(6) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 - HD2 PRO 75 far 0 93 0 - 4.9-5.5 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 9.2-10.2 Violated in 20 structures by 0.74 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.67: HB3 ARG 74 + HD2 PRO 75 OK 67 76 100 88 2.8-3.6 2677/1.8=52, 4.8=50...(4) HG LEU 84 - HD2 PRO 75 far 0 100 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.98: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB GLU 76 - HD2 PRO 75 far 0 100 0 - 4.2-4.3 QB ARG 70 - HD2 PRO 75 far 0 89 0 - 5.2-5.6 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 5.23 A increased from 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 4.7-5.1 2688/1.8=97, 314/2706=72...(6) Violated in 0 structures by 0.00 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 99 3.4-3.8 2996/8315=62, 1188=61...(8) Violated in 0 structures by 0.00 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.5-6.4 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 - HA PRO 75 far 0 100 0 - 4.6-6.2 QB ARG 66 - HA PRO 75 far 0 99 0 - 8.5-9.3 Violated in 20 structures by 2.51 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 74 - HA PRO 75 far 0 99 0 - 4.9-5.4 HG LEU 84 - HA PRO 75 far 0 95 0 - 5.6-8.1 HG LEU 86 - HA PRO 75 far 0 100 0 - 9.9-12.1 Violated in 20 structures by 1.52 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.87: QG2 VAL 77 + HA PRO 75 OK 87 95 100 93 3.5-3.8 1007/3.6=51...(5) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 5.6-6.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 5.03 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 4.4-4.9 3007=97, 2697/2.2=90 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 8.9-9.7 Violated in 1 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 - QB PRO 75 far 2 100 3 - 2.7-4.5 QB ARG 66 - QB PRO 75 far 0 99 0 - 7.1-7.8 Violated in 19 structures by 1.18 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.28 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.85: QD1 LEU 84 + QB PRO 75 OK 85 98 95 91 3.7-4.3 8315/2.9=70, 3007/2.2=56 QD1 LEU 87 - QB PRO 75 far 0 98 0 - 8.2-9.2 Violated in 5 structures by 0.02 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 1 out of 9 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 far 0 58 0 - 4.5-6.8 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.2-7.4 HA PRO 112 - HG LEU 93 far 0 73 0 - 5.8-9.2 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.5-7.3 HA ILE 100 - HG LEU 93 far 0 94 0 - 7.4-11.1 HB3 SER 79 - QG PRO 75 far 0 100 0 - 7.4-8.1 HB3 SER 111 - HG LEU 93 far 0 95 0 - 8.7-12.3 QA GLY 121 - HG LEU 93 far 0 66 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 QD ARG 74 - QB PRO 75 far 0 99 0 - 6.5-7.3 HD3 ARG 70 - QB PRO 75 far 0 71 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 - QG PRO 75 far 0 83 0 - 5.1-6.4 QD ARG 74 - QG PRO 75 far 0 97 0 - 5.4-6.8 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.50 A increased from 5.05 A): 0 out of 1 assignment used, quality = 0.00: H LEU 73 - HD3 PRO 75 far 0 100 0 - 5.7-6.2 Violated in 20 structures by 0.59 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HD3 PRO 75 OK 99 100 100 99 3.2-3.7 2706/1.8=69, 994=68...(9) Violated in 0 structures by 0.00 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.96: H GLU 76 + HD3 PRO 75 OK 96 97 100 100 4.0-4.2 310/1.8=93, 311=80...(6) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.36 A increased from 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.8-4.3 313=97, 994/1.8=91...(8) Violated in 0 structures by 0.00 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: H LEU 73 - HD2 PRO 75 far 0 100 0 - 6.5-6.8 Violated in 20 structures by 1.90 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.78: H ARG 78 + HA PRO 75 OK 78 83 100 94 2.7-3.0 1647/1643=60...(4) H LEU 84 - HA PRO 75 far 0 100 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 3.1-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.42 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.95: H LEU 93 + HG LEU 93 OK 95 97 98 100 1.8-4.5 767/2.1=91, 766/2.1=81...(11) H LEU 62 - HG LEU 393 far 0 85 0 - 9.0-12.0 H LEU 62 - HG LEU 93 far 0 85 0 - 9.4-12.6 Violated in 4 structures by 0.01 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG PRO 75 OK 100 100 100 100 3.2-3.5 4.7=100 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 92 95 100 98 2.3-2.5 3.2=70, 3.2/424=31...(16) QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.5-4.4 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.4-5.3 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 6.9-7.7 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 6 assignments used, quality = 0.00: QB GLU 99 - QD1 ILE 100 far 0 85 0 - 4.4-5.1 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 5.4-5.8 HB3 PRO 58 - QD1 ILE 100 far 0 97 0 - 5.8-6.5 HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 5.8-6.1 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 6.4-8.8 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.7-9.5 Violated in 20 structures by 1.11 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.97: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.7-3.3 2.3/2728=63, 3385=63...(20) HB VAL 119 - QD1 ILE 100 far 0 73 0 - 4.1-6.6 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 8.6-12.4 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.33 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 4.6-5.1 2.3/2726=100, 3396=97...(18) Violated in 0 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.7-1.9 2.3/2726=63, 1.8/2731=57...(21) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 6.1-7.7 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 9.1-11.8 HB2 PHE 50 - QD1 ILE 100 far 0 81 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 4.06 A increased from 3.82 A): 1 out of 1 assignment used, quality = 0.25: QD ARG 123 + QD1 ILE 100 OK 25 100 88 29 2.2-4.6 4026=28 Violated in 3 structures by 0.06 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 - QD1 ILE 100 far 0 92 0 - 4.8-5.6 Violated in 20 structures by 0.87 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 1 out of 10 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.9-3.1 1.8/2728=80, 2.3/2726=71...(21) HA GLU 54 - QD1 ILE 400 lone 12 92 90 14 1.9-4.0 3.4/8117=8, 3481/2.1=4 HD3 PRO 58 - QD1 ILE 400 far 5 100 5 - 3.6-6.0 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 6.1-15.0 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.9-7.2 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.4-7.8 HD3 PRO 58 - QD1 ILE 100 far 0 100 0 - 7.6-9.1 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 7.9-9.1 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 8.5-10.1 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.93 A increased from 3.49 A): 1 out of 1 assignment used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.7-3.8 4.1=87, 424/2.1=74...(17) Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.4-2.6 424=93, 3482/1.8=72...(17) 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.2-3.4 1005=97, 1011/1.8=90...(9) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.4-2.6 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 2.2-3.8 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; 4.04 A increased from 3.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.7-4.0 4.2=92, 1.8/2744=84...(8) Violated in 1 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.5-3.7 2748=88, 1.8/2743=65...(9) Violated in 0 structures by 0.00 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 4.20 A increased from 3.96 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.7-4.0 4.2=100 HA ARG 103 - QG GLU 125 far 0 71 0 - 4.5-12.5 HA LEU 118 - QG GLU 125 far 0 81 0 - 6.5-11.2 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.86 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.5-3.7 2744=99, 2743/1.8=70...(9) Violated in 0 structures by 0.00 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 QG GLN 105 - QG GLU 125 far 0 80 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.02 A increased from 3.58 A): 2 out of 9 assignments used, quality = 0.99: QG2 VAL 77 + HG3 GLU 76 OK 97 100 98 100 3.2-4.0 8159=89, ~2779=61...(9) QG1 VAL 77 + HG3 GLU 76 OK 79 93 85 99 2.3-5.5 2779/1.8=88, 2.1/8159=65...(7) QD2 LEU 122 - QG GLU 125 far 2 60 3 - 4.1-8.2 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 4.9-9.0 QQG VAL 104 - QG GLU 125 far 0 68 0 - 5.6-9.9 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 5.8-10.6 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 6.7-10.4 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 8.6-12.4 Violated in 1 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 3 assignments used, quality = 0.98: QG2 VAL 77 + HG2 GLU 76 OK 93 100 95 98 2.6-3.6 2.1/2779=66, 8159/1.8=62...(9) QG1 VAL 77 + HG2 GLU 76 OK 77 93 85 97 2.1-4.4 2779=79, ~8159=39...(8) Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.3-4.1 1015/1.8=90, 1017/2.5=85...(6) H ARG 123 - QG GLU 125 far 0 62 0 - 5.0-8.2 H ALA 117 - QG GLU 125 far 0 54 0 - 8.9-15.5 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 3.7-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.3-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: H ARG 78 + HB VAL 77 OK 97 100 98 100 3.6-4.0 1024=98, 1027/2.1=82...(7) H LEU 84 - HB VAL 77 far 0 83 0 - 9.8-10.6 Violated in 5 structures by 0.03 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 8 assignments used, quality = 0.99: QD PHE 92 + QG1 VAL 88 OK 99 100 100 99 3.7-4.4 150=81, 4.6/1169=57...(11) HE22 GLN 59 - QG1 VAL 388 far 10 99 10 - 4.9-6.1 QD PHE 92 - QG1 VAL 388 far 0 100 0 - 5.6-6.6 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 6.5-8.2 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 7.3-8.1 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 7.5-8.4 H PHE 50 - QG1 VAL 88 far 0 70 0 - 9.0-9.9 H LEU 96 - QG1 VAL 88 far 0 91 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QG1 VAL 88 far 0 84 0 - 7.0-7.3 Violated in 20 structures by 2.38 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 5.50 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.92: QE PHE 47 + QG1 VAL 88 OK 92 99 93 100 5.4-5.6 3164/2.1=98, 95/3.2=90...(8) H GLU 67 - QG1 VAL 88 far 0 93 0 - 6.9-7.4 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 8.0-9.0 H TRP 72 - QG1 VAL 77 far 0 63 0 - 8.6-10.1 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 8.8-9.8 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 10.0-11.0 Violated in 7 structures by 0.02 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.84: H VAL 77 + QG1 VAL 77 OK 84 97 88 100 3.0-3.9 3.9=91, 1737/2.1=84...(10) H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.3-7.5 H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.3-7.6 H ALA 61 - QG1 VAL 388 far 0 100 0 - 8.8-9.6 Violated in 5 structures by 0.03 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.19 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.5-4.1 4.3=90, 1738/2.1=88...(8) H LEU 84 - QG1 VAL 88 far 0 100 0 - 6.6-7.6 H LEU 84 - QG1 VAL 77 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.69: H LEU 89 + QG1 VAL 88 OK 69 70 100 99 2.2-3.4 4.2=89, 3159/2.1=62...(6) H SER 79 - QG1 VAL 77 far 0 99 0 - 5.8-7.4 H ALA 116 - QG1 VAL 88 far 0 65 0 - 7.1-7.7 H ALA 116 - QG1 VAL 388 far 0 65 0 - 7.8-8.8 H LEU 68 - QG1 VAL 88 far 0 82 0 - 8.3-8.7 H LEU 89 - QG1 VAL 388 far 0 70 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 5.0-5.4 1036=93, 1035/1729=89...(8) Violated in 0 structures by 0.00 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 - QG1 VAL 88 far 0 97 0 - 4.7-5.3 H ARG 66 - QG1 VAL 388 far 0 97 0 - 9.9-10.5 Violated in 20 structures by 1.11 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.7-3.7 1122=96, 1117/2.1=80...(8) H VAL 88 - QG1 VAL 388 far 0 97 0 - 9.7-10.5 Violated in 2 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.5-4.3 1169=99, 1170/8282=72...(6) H PHE 92 - QG1 VAL 388 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.85: H GLU 76 + QG1 VAL 77 OK 85 100 85 100 4.2-5.7 1007/2.1=91, 294/3.9=78...(7) Violated in 5 structures by 0.22 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 3.0-3.7 3.9=90, 1737/2.1=85...(9) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.89 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.75: HG2 ARG 78 + HB VAL 77 OK 75 90 85 98 3.1-4.2 2817/2.1=61, 3.0/2776=40...(8) QE MET 83 - HB VAL 77 far 0 97 0 - 4.2-4.7 HB3 ARG 74 - HB VAL 77 far 0 95 0 - 6.2-7.7 HG LEU 86 - HB VAL 77 far 0 81 0 - 9.6-12.1 Violated in 5 structures by 0.07 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 5.01 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.85: HB3 ARG 78 + HB VAL 77 OK 85 100 85 100 4.6-5.8 1729/2.1=99, 3.0/2775=85...(7) Violated in 5 structures by 0.21 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 - QG2 VAL 77 far 0 71 0 - 8.4-9.2 Violated in 20 structures by 5.22 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 8 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 4.8-6.0 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 6.6-7.8 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 6.7-8.7 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.2-9.1 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.3-10.2 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 9.4-10.6 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 9.5-11.0 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 8 assignments used, quality = 0.63: HG2 GLU 76 + QG1 VAL 77 OK 63 85 85 88 2.1-4.4 ~8159=29, 1015/3.9=25...(9) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 4.4-5.2 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 7.9-9.0 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 8.5-10.0 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 9.2-10.6 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 9.7-10.9 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 9.9-10.4 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.9-11.1 Violated in 5 structures by 0.32 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.95: HG2 MET 83 + HB2 ARG 78 OK 95 97 98 100 3.1-3.5 2946/1.8=94, ~2953=72...(7) Violated in 0 structures by 0.00 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.5-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 - HB3 ARG 78 far 0 71 0 - 8.9-10.4 Violated in 20 structures by 4.69 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.0 4.0=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 77 + HG3 ARG 78 OK 99 99 100 99 2.8-4.2 ~2775=56, ~2817=55...(9) QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.0-3.4 2817/1.8=83, 1729/3.0=75...(10) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.6-3.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.7-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - HB3 GLU 53 far 0 58 0 - 5.6-7.7 HA PRO 97 - HB3 GLU 53 far 0 56 0 - 7.0-10.3 Violated in 20 structures by 1.86 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 6 assignments used, quality = 0.94: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 36 97 40 94 3.0-4.7 1645/3.0=59, 1642/3.0=35...(11) HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 7.4-10.3 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.5-10.7 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 8.4-10.0 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 9.5-10.6 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 = 0.85: HB VAL 77 + HG3 ARG 78 OK 85 100 85 100 2.4-5.5 2775/1.8=99, ~2817=78...(10) Violated in 5 structures by 0.05 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 8.6-10.3 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 4 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD3 ARG 66 far 0 57 0 - 9.9-13.8 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 9.9-12.1 HB3 TRP 72 - HD2 ARG 66 far 0 54 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.90: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.5-3.0 3.0=100 QE MET 83 - HD3 ARG 78 far 2 97 3 - 3.9-4.8 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 5.1-8.5 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 5.8-7.5 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 8.8-9.7 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 9.7-11.6 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-2.4 4.0=94, 2807/1.8=80...(8) Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.5-3.0 4.0=98, 2806/1.8=83...(9) Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 5.24 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 86 + HD3 ARG 78 OK 94 98 100 96 4.8-5.3 2809/1.8=90, 3062/2812=57 Violated in 3 structures by 0.01 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 4.2-4.8 2808/1.8=87, 2817/3.0=79...(9) QG1 VAL 77 - HD3 ARG 78 far 15 99 15 - 4.1-6.5 QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 17 assignments used, quality = 0.95: HG3 MET 83 + HD2 ARG 78 OK 91 99 98 94 2.6-3.4 3.4/1642=66, 2953/4.0=62...(4) QB GLU 67 + HD3 ARG 66 OK 26 48 55 100 2.6-5.7 2235/2.5=76, ~953=46...(9) QB GLU 67 + HD2 ARG 66 OK 22 46 48 99 3.4-5.6 2235/2.5=76, ~953=46...(8) QB GLU 114 - HD3 ARG 366 far 0 34 0 - 5.1-7.3 QB GLU 114 - HD2 ARG 366 far 0 32 0 - 5.3-8.5 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 6.8-9.6 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 7.0-10.0 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.2-10.2 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 7.4-9.7 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 8.3-11.1 HG3 MET 83 - HD2 ARG 66 far 0 66 0 - 8.6-13.1 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 8.8-11.1 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 9.0-10.0 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 9.1-11.7 HG3 MET 83 - HD3 ARG 66 far 0 69 0 - 9.1-14.0 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 9.5-11.9 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 1 out of 13 assignments used, quality = 0.90: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 - HD2 ARG 78 far 2 97 3 - 2.9-4.3 QB LEU 84 - HD3 ARG 66 far 1 35 3 - 2.8-5.8 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 3.9-5.5 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 5.2-8.2 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 6.3-7.6 QE MET 83 - HD3 ARG 66 far 0 65 0 - 7.5-10.5 QE MET 83 - HD2 ARG 66 far 0 62 0 - 7.9-10.1 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 8.2-11.0 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 8.5-10.3 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.5-9.5 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 8.6-10.5 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 5.6-8.4 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 5.7-8.6 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 1 out of 12 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.6-3.0 4.0=75, 1.8/2807=71...(11) QB ALA 63 - HD2 ARG 66 far 1 54 3 - 3.7-6.1 QB ALA 63 - HD3 ARG 66 far 0 57 0 - 3.9-6.3 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 4.1-7.7 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 4.2-7.4 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 5.4-7.4 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 5.7-7.6 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 6.9-11.0 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 3.1-3.5 4.0=81, 1.8/2806=76...(9) QB GLN 91 - HD2 ARG 66 far 0 48 0 - 8.3-10.3 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 9.0-10.4 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 9.5-11.5 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 1 out of 14 assignments used, quality = 0.97: QG2 VAL 77 + HD2 ARG 78 OK 97 97 100 100 3.2-3.7 2817/3.0=71, 2802/1.8=70...(10) QG1 VAL 77 - HD2 ARG 78 far 15 99 15 - 3.1-5.6 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 5.7-6.8 QG1 VAL 88 - HD3 ARG 66 far 0 65 0 - 6.4-8.0 QG1 VAL 88 - HD2 ARG 66 far 0 62 0 - 6.4-8.1 QD2 LEU 118 - HD3 ARG 366 far 0 53 0 - 8.2-10.4 QD2 LEU 118 - HD2 ARG 366 far 0 51 0 - 8.5-10.7 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 9.5-12.9 QG1 VAL 88 - HD3 ARG 366 far 0 65 0 - 9.8-11.5 QG1 VAL 88 - HD2 ARG 366 far 0 62 0 - 9.8-12.1 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.78 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.84: QD1 LEU 86 + HD2 ARG 78 OK 84 98 93 93 4.0-4.9 2801/1.8=69, 3060=67 QD1 LEU 86 - HD3 ARG 66 far 0 67 0 - 9.2-13.2 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 9.5-12.1 Violated in 4 structures by 0.04 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.50 A increased from 5.28 A): 1 out of 1 assignment used, quality = 0.59: HA MET 83 + HD3 ARG 78 OK 59 89 100 66 4.3-5.5 3062/2801=66 Violated in 1 structures by 0.00 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 9.8-10.9 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 3 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.83: HB2 ARG 78 + HG2 ARG 78 OK 83 100 85 97 2.4-3.0 3.0=83, 3.0/272=34...(8) QG ARG 124 - HB3 GLU 353 far 0 46 0 - 8.7-15.3 Violated in 5 structures by 0.05 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 1 out of 12 assignments used, quality = 0.97: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.9-4.0 1729/3.0=68, 2.1/2775=66...(10) QG1 VAL 77 - HG2 ARG 78 far 15 99 15 - 1.8-5.1 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 6.1-7.2 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 7.2-8.9 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 7.9-9.3 QD2 LEU 122 - HB3 GLU 353 far 0 42 0 - 8.1-10.3 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 8.8-10.6 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 8.8-10.2 QD1 LEU 122 - HB3 GLU 353 far 0 44 0 - 9.4-11.4 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.5-11.8 QQG VAL 104 - HB3 GLU 353 far 0 50 0 - 9.9-12.1 Violated in 2 structures by 0.00 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.5-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 5.1-6.5 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 2 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.8-2.7 1645=100, 1647/1026=52...(13) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 7.0-8.3 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.6-8.2 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 7.8-8.8 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 1 assignment used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.0-2.3 3.4/1645=97, 2780/1.8=84...(8) Violated in 0 structures by 0.00 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.9-3.2 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 2.5-2.9 4.7=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.9-4.0 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.7-7.6 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 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.9-2.2 4.7=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 3.0-4.0 1026/3.0=79, 2.9/272=79...(10) H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.81: H SER 79 + HG2 ARG 78 OK 81 96 85 100 4.2-4.6 1035/3.0=75, 3.6/272=70...(8) H GLU 60 - HB3 GLU 53 far 0 50 0 - 9.2-10.9 Violated in 5 structures by 0.05 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.8-4.0 1026/3.0=80, 2829/1.8=80...(12) H LEU 84 - HG3 ARG 78 far 0 98 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 99 4.1-5.5 295/2831=77, 1019/3.0=72...(6) Violated in 5 structures by 0.01 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 4.2-4.7 1035/3.0=89, 2830/1.8=87...(8) Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 4.5-4.9 1020=95, 1026/2806=85...(10) H LEU 84 - HD3 ARG 66 far 0 67 0 - 5.8-9.2 H LEU 84 - HD2 ARG 66 far 0 64 0 - 6.6-8.5 H LEU 84 - HD2 ARG 78 far 0 98 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 12 assignments used, quality = 0.00: H GLU 114 - HD2 ARG 366 far 4 37 10 - 5.1-8.6 H GLU 114 - HD3 ARG 366 lone 3 39 55 14 5.0-7.3 3.5/1292=13 H GLU 85 - HD3 ARG 66 far 0 58 0 - 5.8-9.2 H GLU 85 - HD2 ARG 66 far 0 56 0 - 6.3-9.0 H GLN 82 - HD3 ARG 66 far 0 68 0 - 7.5-11.0 H GLN 82 - HD2 ARG 78 far 0 99 0 - 7.7-8.3 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 7.7-10.8 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 8.0-11.1 H GLN 82 - HD2 ARG 66 far 0 66 0 - 8.2-10.7 H GLU 85 - HD2 ARG 78 far 0 90 0 - 8.7-10.0 H LEU 118 - HD3 ARG 366 far 0 46 0 - 9.1-11.6 H LEU 118 - HD2 ARG 366 far 0 44 0 - 9.2-11.8 Violated in 1 structures by 0.01 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 5.1-5.5 1021=95, 1020/1.8=85...(9) H LEU 84 - HD3 ARG 78 far 0 98 0 - 7.2-8.1 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 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 4.1-4.4 1030=91, 2830/3.0=86...(9) Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 4.9-5.2 1029=95, 1030/1.8=93...(10) Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 7.7-8.0 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 1 assignment used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.6-3.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 3.3-4.3 344/1.8=95, 346=88, 334/332=72 Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.9-3.6 4.2=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 5.14 A increased from 4.84 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 3.3-4.9 2860/1.8=90, 2861/3.0=80...(7) QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 0 90 0 - 4.7-6.9 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.2-3.1 3.4=100 QB LEU 84 - HB3 LYS 80 far 0 98 0 - 3.7-5.4 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.7-5.6 HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 5.2-7.7 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.85 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 84 + QD LYS 80 OK 91 100 93 98 2.9-5.0 2860/289=65, 2861/741=57...(5) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 7.6-9.6 Violated in 2 structures by 0.01 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 4.0-7.2 QB LEU 84 - HG3 LYS 80 far 0 96 0 - 4.6-5.5 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.2-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.8 4.1=100 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 4.9-8.3 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-3.8 5.0=100 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 5.6-8.4 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-3.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + HB2 LYS 80 OK 99 100 100 99 3.0-4.0 2861/3.0=69, 2849/1.8=67...(7) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 7.0-9.3 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HA LYS 80 OK 99 100 100 99 2.0-3.1 2860/3.0=57, 2849/3.0=49...(11) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 4.5-8.2 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 6.0-7.7 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.2-3.9 4.1=85, 2870/1.8=76...(10) Violated in 2 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-4.3 289/2.5=84, 2868/1.8=78...(14) QB ARG 66 - HE3 LYS 80 far 0 90 0 - 7.4-8.7 Violated in 1 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.4-4.1 4.1=100 Violated in 1 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 7.5-11.1 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.6-4.2 289/2.5=83, 1.8/2871=77...(15) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 6.1-8.8 Violated in 1 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 2 76 3 - 2.2-6.1 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 4.4-7.3 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 4.8-8.3 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 8.3-10.0 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.8 4.1=83, 2863/1.8=73...(10) Violated in 1 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.0-3.8 1.8/2868=77, 2872/1.8=73...(16) HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 5.5-8.6 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.61: HB3 LYS 80 + HE3 LYS 80 OK 61 63 98 100 2.0-3.8 1.8/2864=79, 2871/1.8=78...(14) HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 5.6-8.1 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.7-8.3 Violated in 1 structures by 0.01 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.79: QB PRO 75 + HE3 LYS 80 OK 79 100 100 79 1.9-3.3 2879/2.5=57, 2874/1.8=50 Violated in 0 structures by 0.00 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.77: QB PRO 75 + HE2 LYS 80 OK 77 81 100 95 1.9-3.5 2879/2.5=91, 2873/1.8=51 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 8.0-9.8 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.4-3.6 4.1=98, 1.8/2870=81...(11) Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.89: HA SER 79 + HE3 LYS 80 OK 79 100 98 81 2.8-4.5 3.6/1037=55, 2877/1.8=47 HB2 SER 79 + HE3 LYS 80 OK 50 100 68 74 4.4-6.0 4.5/1037=46, 2877/1.8=33 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 8.1-10.5 Violated in 1 structures by 0.01 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.91: HA SER 79 + HE2 LYS 80 OK 80 100 98 82 2.8-3.6 3.6/1039=55, 2876/1.8=45...(4) HB2 SER 79 + HE2 LYS 80 OK 56 100 65 85 4.2-5.6 4.5/1039=45, 344/2894=36...(5) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 8.6-10.4 Violated in 1 structures by 0.03 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.2-3.1 3.4=100 HG3 ARG 70 - QD LYS 80 far 2 100 3 - 3.0-5.7 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 7.0-8.5 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.56: QB PRO 75 + QD LYS 80 OK 56 81 100 70 1.8-3.4 2874/2.5=43, 2873/2.5=27 QB GLU 67 - QD LYS 80 far 0 96 0 - 7.7-9.4 QB GLU 85 - QD LYS 80 far 0 95 0 - 8.7-9.5 QB GLU 114 - QD LYS 380 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 6.0-8.1 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 8.0-11.9 Violated in 20 structures by 4.17 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 9.0-11.1 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 2 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.5-3.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.3-3.8 4.5=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: H GLU 67 - HG3 LYS 80 far 0 96 0 - 8.2-9.9 Violated in 20 structures by 5.19 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: H LEU 68 - HG3 LYS 80 far 0 89 0 - 9.5-11.7 Violated in 20 structures by 5.66 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.9-2.3 1039=96, 1037/1.8=89...(15) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 3.6-4.5 2896/2.5=81, 1044=81...(9) H ARG 66 - HE2 LYS 80 far 0 60 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-3.4 1037=99, 1039/1.8=96...(14) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.97: H GLU 81 + QD LYS 80 OK 97 99 98 100 3.8-4.9 1049/3.4=87, 1048/3.4=79...(7) Violated in 2 structures by 0.01 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 3.5-3.8 5.3=100 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.1-2.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 3.3-3.7 1648/8127=78, 336/3.6=63...(8) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.8-3.6 3025/2861=77...(8) H ARG 78 - HA LYS 80 far 0 65 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.8-4.1 335/3.6=83, 1060/3.0=70...(6) H GLU 85 - HA LYS 80 far 0 90 0 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.95: HA GLU 81 + HG2 GLU 81 OK 95 96 100 100 2.7-3.7 294=73, 1375/1.8=58...(14) HA GLU 81 - HG2 GLU 85 poor 17 58 100 30 2.0-3.3 2916/1085=17, 294=15 Violated in 14 structures by 0.02 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 4.08 A increased from 3.44 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.4-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.85: H GLN 82 + HG2 GLU 81 OK 70 100 75 94 2.3-4.8 1058/1.8=59, 335/1052=46...(5) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 2.0-2.8 1085=85, 3037/1.8=64...(6) H GLN 82 - HG2 GLU 85 far 0 65 0 - 4.7-5.5 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.6-6.6 H GLU 114 - HG2 GLU 385 far 0 41 0 - 8.9-10.6 H GLU 114 - HG2 GLU 381 far 0 73 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.9-3.6 1052=98, 1051/1.8=88...(7) H GLU 81 - HG2 GLU 85 far 0 65 0 - 4.7-6.0 Violated in 0 structures by 0.00 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.9-3.5 1052/1.8=91, 1050/3.0=83...(8) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.5-4.0 1058=99, 1062/3.0=61...(6) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.6-6.9 Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.4-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 65 97 100 67 2.9-3.8 355/2917=46, 356/2918=32 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.70 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.86: H LEU 84 + HA GLU 81 OK 86 100 100 86 3.7-4.5 337/3.0=58, 353/2918=54 Violated in 0 structures by 0.00 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.89: H MET 83 + HA GLU 81 OK 89 90 100 99 4.6-4.9 338/3.6=82, 336/3.0=75...(4) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 7 assignments used, quality = 0.59: H GLN 82 + HB3 GLU 81 OK 43 100 45 96 3.8-4.1 4.5=62, 1058/3.0=54...(5) H GLU 114 + HB3 GLU 113 OK 28 28 100 97 2.5-3.6 3828/1.8=75, 4.6=60...(5) H GLU 85 - HB3 GLU 81 far 0 85 0 - 4.4-5.4 H GLU 85 - HB3 GLU 413 far 0 34 0 - 8.1-9.7 H LEU 118 - HB3 GLU 113 far 0 33 0 - 8.2-8.7 H GLU 114 - HB3 GLU 381 far 0 73 0 - 9.3-12.0 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 3.6-3.6 1050/1.8=91, 3.9=89...(8) H GLU 81 - HB3 GLU 413 far 0 47 0 - 8.6-10.1 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 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-2.8 3.9=88, 2920/1.8=74...(8) H GLU 81 - HB2 GLU 413 far 0 66 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 9 assignments used, quality = 0.54: H GLU 114 + HB2 GLU 113 OK 40 42 100 95 2.6-3.5 3826/1.8=69, 4.6=50...(5) H GLN 82 + HB2 GLU 81 OK 24 100 25 96 3.0-4.3 1062/1.8=59, 4.5=51...(5) H LEU 118 - HB3 GLU 360 far 0 77 0 - 5.0-5.7 H GLU 85 - HB2 GLU 81 far 0 85 0 - 5.2-6.0 H GLU 85 - HB2 GLU 413 far 0 50 0 - 7.6-9.5 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.7-9.3 H GLU 114 - HB2 GLU 381 far 0 73 0 - 8.8-12.5 H GLU 114 - HB3 GLU 360 far 0 68 0 - 9.5-10.0 H GLN 82 - HB2 GLU 413 far 0 66 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.57: HA TRP 72 + HA GLN 71 OK 57 58 100 98 4.6-4.7 ~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 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 3.3-3.5 272=83, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.9-7.3 H ARG 74 - QG GLN 82 far 0 76 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.92: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.8-2.9 2.9=100 H GLU 85 - HA GLN 82 far 0 99 0 - 4.0-4.7 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 5.0-5.3 H ALA 43 - HA GLN 71 far 0 58 0 - 7.7-8.7 H GLU 85 - HA LEU 89 far 0 79 0 - 8.1-9.1 H ALA 42 - HA GLN 71 far 0 54 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.9-3.2 3.5=100 H GLN 82 - QG GLN 82 far 9 76 13 - 2.4-4.0 H GLU 85 - QG GLN 82 far 0 100 0 - 5.2-6.2 H ALA 43 - HG3 GLN 71 far 0 93 0 - 7.9-9.3 H ALA 42 - HG3 GLN 71 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 - HA GLN 82 far 0 100 0 - 5.9-6.3 Violated in 20 structures by 2.45 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.86: H SER 79 + QG GLN 82 OK 86 100 100 86 3.5-4.0 1031=63, 322/4.3=39, 320/4.8=38 Violated in 0 structures by 0.00 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.75: H PHE 92 + HA LEU 89 OK 75 82 100 92 3.5-4.2 4.0/1386=70, 406/3.6=61 Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 3.0-3.4 1782=99, 3.2/1635=61...(18) Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - QB LEU 84 far 0 95 0 - 4.8-6.0 Violated in 20 structures by 1.60 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 5.20 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 4.7-5.1 2997/2.5=99, 8279/2.5=91...(14) QD2 LEU 62 - QB LEU 84 far 2 96 3 - 5.2-6.0 ?HB3 LEU 73 - QB LEU 84 far 2 39 5 - 5.3-6.4 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 3.0-3.5 1923=75, 3115/3123=75...(15) ?HB3 LEU 73 - HA LEU 84 far 6 39 15 - 4.0-5.2 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.0-7.6 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 3.2-4.7 2.1/2940=93...(12) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 7.1-9.0 HG3 GLU 113 - HG2 MET 383 far 0 100 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 2 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.5-7.7 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-2.4 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.84: HB3 ARG 78 + HG2 MET 83 OK 84 85 100 99 2.0-2.3 2953/1.8=68, 1645/3.4=64...(8) HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.5-2.6 3.4=100 QB LEU 84 - HG2 MET 83 far 0 93 0 - 3.9-6.9 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 3.9-4.9 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 5.3-6.3 QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.9-8.7 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 6.6-10.0 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.50 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 84 + HG2 MET 83 OK 95 100 95 100 2.1-5.6 3004/2.9=98...(7) ?HB3 LEU 73 - HG2 MET 83 far 2 95 3 - 4.6-6.1 QD1 LEU 87 - HG2 MET 83 far 0 100 0 - 6.6-8.1 QD1 LEU 65 - HG2 MET 83 far 0 97 0 - 9.6-12.1 Violated in 7 structures by 0.03 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 3.5-4.1 2956/1.8=91, 1782/3.4=88...(25) Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 6.2-9.5 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 3.4-3.4 3.4=100 QB LEU 84 - HG3 MET 83 far 0 81 0 - 3.8-7.0 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 4.4-5.5 HG LEU 86 - HG3 MET 83 far 0 60 0 - 4.6-6.3 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 4.7-5.9 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 8.3-9.8 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 4 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.2-8.7 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.82: HB3 ARG 78 + HG3 MET 83 OK 82 85 98 99 3.2-3.8 2946/1.8=86, 1645/3.4=70...(7) ?HB3 LEU 73 - HG3 MET 83 far 1 56 3 - 3.4-5.4 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.50 A increased from 4.77 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 1.8-5.5 3004/2.9=98, 2948/1.8=82...(8) ?HB3 LEU 73 + HG3 MET 83 OK 95 95 100 100 3.4-5.4 1932/2956=96...(6) QD1 LEU 87 - HG3 MET 83 far 2 100 3 - 5.3-7.3 QD1 LEU 65 - HG3 MET 83 far 0 97 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 3.0-5.1 2.1/2956=89, 3.2/1903=70...(24) ?HB3 LEU 73 + HG3 MET 83 OK 36 39 93 100 3.4-5.4 1635/3.4=99, 2963/2.9=27...(5) QD2 LEU 62 - HG3 MET 83 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 2.3-2.9 1782/3.4=78...(23) Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 6.8-7.8 HG3 GLU 113 - HB3 MET 383 far 0 100 0 - 9.4-10.8 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 3 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.3-6.9 QG GLU 90 - HB3 MET 83 far 0 97 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.4-2.4 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 MET 83 OK 100 100 100 100 4.1-4.8 1898/2.9=86...(5) QD2 LEU 87 + HB3 MET 83 OK 89 93 100 95 4.2-4.7 3134/2964=69...(5) Violated in 0 structures by 0.00 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.41: QD2 LEU 87 + HG2 MET 83 OK 41 93 58 77 4.4-5.7 3134/2949=65, 2960/2.9=35 ?HB3 LEU 73 - HG2 MET 83 far 2 100 3 - 4.6-6.1 Violated in 20 structures by 0.08 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.7-3.7 3004/1.8=95...(10) ?HB3 LEU 73 + HB3 MET 83 OK 21 95 23 98 4.1-4.8 1932/2964=79...(5) QD1 LEU 87 - HB3 MET 83 far 0 100 0 - 6.0-6.9 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.98 A increased from 4.69 A): 2 out of 2 assignments used, quality = 0.95: QD1 LEU 73 + HB3 MET 83 OK 92 99 93 100 3.9-5.2 2.1/2964=82, 1924/3.0=63...(20) ?HB3 LEU 73 + HB3 MET 83 OK 37 39 100 97 4.1-4.8 1635/4.2=93, 2969/1.8=26...(5) Violated in 0 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 3.3-3.8 1784/3.0=77, 2970/1.8=70...(20) Violated in 0 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 7.0-7.6 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.5-10.2 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 4 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-2.5 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.4-7.1 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.7-12.1 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.7-3.4 3004=85, 1080/1078=72...(10) ?HB3 LEU 73 + HB2 MET 83 OK 93 95 100 97 3.3-3.6 1932/2970=77...(5) QD1 LEU 87 - HB2 MET 83 far 0 100 0 - 5.4-5.9 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 2.9-3.8 2.1/2970=78...(20) ?HB3 LEU 73 + HB2 MET 83 OK 38 39 100 99 3.3-3.6 1635/8124=98...(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 1 assignment used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.8-2.5 2964/1.8=85, 2973/3.0=83...(20) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.5 3.9=80, 2981/3.0=43...(13) QB GLU 85 - HA MET 83 far 0 65 0 - 4.8-5.6 QG GLU 90 - HA MET 83 far 0 97 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.20 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 4.6-5.2 1924=99, 2.1/2973=97...(15) QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.7-10.2 Violated in 1 structures by 0.00 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 3.1-3.6 1784=93, 3068/3062=58...(17) Violated in 0 structures by 0.00 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.29 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.59 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 86 + HA MET 83 OK 94 98 98 98 2.9-4.6 2.1/3062=83, 3.2/2976=61...(5) QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.0-6.7 QG1 VAL 77 - HA MET 83 far 0 100 0 - 7.2-9.2 QG1 VAL 88 - HA MET 83 far 0 99 0 - 7.4-8.5 Violated in 2 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.70 A increased from 3.48 A): 2 out of 5 assignments used, quality = 0.80: HB2 LEU 86 + HA MET 83 OK 75 96 95 83 2.8-3.8 3055/3062=52, 4.0/382=40 HG LEU 86 + HA MET 83 OK 20 60 38 89 3.7-5.3 2.1/3062=63, 2.1/2975=48...(4) QE MET 83 - HA MET 83 far 0 100 0 - 4.1-4.3 QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.5 HG2 ARG 78 - HA MET 83 far 0 99 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 2.5-2.8 8124=98, 1640/3.0=43...(7) HG LEU 86 - HB2 MET 83 far 0 60 0 - 4.5-6.9 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.8-5.3 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.1-6.1 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.9-7.4 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.5-3.6 3.5=100 H ARG 78 - HA MET 83 far 0 85 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 5.20 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 2.1-5.0 1078/2.9=95, 3.5/2971=86...(10) H ARG 78 - HG3 MET 83 far 0 85 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 3.5-4.1 1068/1.8=94, 3.0/2971=77...(10) Violated in 0 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.91: H GLN 82 + HG2 MET 83 OK 91 92 100 100 4.2-5.4 347/1068=94, 1061/2.9=76 H GLU 85 - HG2 MET 83 far 2 99 3 - 4.9-7.1 Violated in 1 structures by 0.00 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.99: H LEU 84 + HG2 MET 83 OK 97 97 100 100 2.1-4.7 1078/2.9=86, 348/1068=76...(8) H ARG 78 + HG2 MET 83 OK 60 97 63 99 4.5-5.1 1022=83, 1025/3.4=81...(4) Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.2 1068=100, 2981/1.8=67...(11) Violated in 0 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.3-2.8 1078/1.8=91, 4.5=81...(11) H ARG 78 - HB3 MET 83 far 0 97 0 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-2.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.8-3.4 1078=95, 2985/1.8=75...(11) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 3.4-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.98: HA LYS 80 + HB3 MET 83 OK 97 100 100 97 2.8-3.5 8127/4.2=64, 2903/4.1=47...(6) HA LEU 84 + HB3 MET 83 OK 37 71 53 99 4.4-4.7 2.9/2985=70, ~1078=57...(10) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.86: HA LEU 84 + HB2 MET 83 OK 68 71 98 99 3.8-4.1 2.9/1078=79, 3.8/3004=59...(8) HA LYS 80 + HB2 MET 83 OK 57 100 58 98 4.1-5.0 8127/8124=74...(5) HA ARG 66 - HB2 MET 83 far 0 96 0 - 6.8-7.3 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 4 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 84 far 0 100 0 - 3.2-6.1 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 6.5-8.9 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 73 - HG LEU 84 far 0 100 0 - 4.4-5.7 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.8-8.7 Violated in 20 structures by 0.69 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 1 out of 10 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.4-2.6 2.5=100 ?HB3 LEU 73 - QD1 LEU 84 far 3 28 13 - 2.5-3.6 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 2.9-5.0 QE MET 83 - QD1 LEU 84 far 0 93 0 - 2.9-3.6 HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 3.2-3.9 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.3-7.3 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.5-9.0 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 8.9-11.0 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 9.5-10.4 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.6-10.4 Violated in 2 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 0 95 0 - 3.7-4.9 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.4-7.8 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 6.3-6.9 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.5-9.6 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.91: HA ARG 70 + QD1 LEU 84 OK 91 98 100 93 2.3-3.0 2.5/2573=44, 2.9/990=39...(8) Violated in 0 structures by 0.00 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 3.09 A increased from 2.74 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 73 + QD1 LEU 84 OK 89 100 98 91 2.6-3.1 2.1/3067=39, 3.2/1933=33...(11) ?HB3 LEU 73 - QD1 LEU 84 far 7 39 18 - 2.5-3.6 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.1-7.7 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 9.2-11.0 Violated in 2 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 - QB LEU 84 far 0 95 0 - 4.6-5.4 QD2 LEU 86 - QB LEU 84 far 0 100 0 - 5.4-7.1 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 7.9-8.3 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 9.0-9.9 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 9.8-10.6 Violated in 20 structures by 0.94 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 65 - QB LEU 84 far 0 100 0 - 4.6-5.7 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.3-6.0 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 8.8-10.2 Violated in 20 structures by 1.31 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.86 A increased from 4.10 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 - QB LEU 84 poor 17 76 23 - 4.8-5.3 HG3 GLU 113 - QB LEU 384 lone 0 65 93 1 3.5-5.0 HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.3-6.5 Violated in 0 structures by 0.00 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 5.20 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.46: HB VAL 88 + QB LEU 84 OK 46 71 98 67 4.4-5.3 4.0/3015=58, 3122/8272=21 HB2 LEU 87 - QB LEU 84 far 0 81 0 - 6.2-7.0 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 8.5-9.3 Violated in 2 structures by 0.02 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 4.80 A increased from 3.84 A): 2 out of 3 assignments used, quality = 0.94: HB2 CYS 69 + QD1 LEU 84 OK 91 97 100 95 3.4-4.7 2551/990=58, 3005/2.5=51...(5) HG2 MET 83 + QD1 LEU 84 OK 25 100 25 100 2.1-5.6 2.9/3004=89, 2948=66...(7) HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 67 - QD1 LEU 84 far 0 89 0 - 7.2-8.3 HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 7.5-8.9 Violated in 20 structures by 3.43 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.77: HB2 MET 83 + QD1 LEU 84 OK 77 85 98 93 2.7-3.4 1078/1080=47...(10) HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 5.6-6.6 HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 6.0-7.8 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 8.3-8.8 Violated in 1 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.50 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.59: HB2 CYS 69 + QB LEU 84 OK 59 73 95 85 4.9-5.6 3002/2.5=60, ~2560=34...(4) HG2 MET 83 - QB LEU 84 far 2 87 3 - 3.9-6.9 Violated in 9 structures by 0.02 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 - QD1 LEU 84 far 0 100 0 - 4.9-5.5 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.7-7.0 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 6.2-6.9 Violated in 20 structures by 1.21 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.94 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 75 + QD1 LEU 84 OK 96 99 98 100 4.4-4.9 2695=91, 2.2/2697=86 HA ALA 61 - QD1 LEU 84 far 0 71 0 - 9.7-10.7 Violated in 1 structures by 0.01 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 67 - QB LEU 84 far 0 93 0 - 5.9-7.0 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.4-6.9 Violated in 20 structures by 1.66 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.60 A increased from 3.87 A): 1 out of 3 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 100 3.9-4.6 358/1087=74, 383/2.5=74...(8) HZ PHE 47 - QB LEU 84 far 0 90 0 - 6.8-7.6 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 10.0-11.1 Violated in 1 structures by 0.00 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 5.42 A increased from 4.34 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QB LEU 84 OK 97 97 100 100 4.6-5.4 3017/2.5=88...(8) Violated in 0 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.0-2.7 1087=93, 354/1079=68...(8) H GLN 82 - QB LEU 84 far 0 73 0 - 4.5-5.0 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.7 1079=99, 3025/2.5=56...(15) H ARG 78 - QB LEU 84 far 0 68 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.89: H MET 83 + QB LEU 84 OK 89 90 100 99 4.2-4.7 353/1079=88, 1074/2.5=63...(4) Violated in 1 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 4.3-5.1 3020/2.5=77...(8) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.5-4.4 383=86, 358/3.5=84...(10) HZ PHE 47 - HA LEU 84 far 0 73 0 - 6.1-6.7 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 3.3-4.0 1104/3123=60...(10) Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.5-3.6 3.5=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.8 2.9=100 H ARG 78 - HA LEU 84 far 0 68 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 3.9-4.6 1123/3123=75...(9) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.41: H GLU 85 + HG LEU 84 OK 41 97 43 99 3.8-5.3 1087/2.5=83, 1091/2.1=63...(4) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.5-11.5 Violated in 16 structures by 0.52 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 4.00 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-4.0 1079/321=90, 3025/2.1=85...(8) H ARG 78 - HG LEU 84 far 0 68 0 - 7.8-10.2 Violated in 1 structures by 0.00 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.42 A increased from 4.57 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.6-5.2 3009/2.5=86, 358/1091=79...(7) HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.7-7.4 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.58 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 4.0-4.4 1091=97, 1087/2.5=92...(8) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.8-2.6 1080=100, 1079/2.5=72...(18) H ARG 78 - QD1 LEU 84 far 0 68 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.61: H ARG 74 + QD1 LEU 84 OK 61 63 100 97 3.6-4.3 4.9/8312=48, 4.6/1933=45...(8) H GLN 71 - QD1 LEU 84 far 0 93 0 - 5.0-5.7 Violated in 1 structures by 0.00 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 5.50 A increased from 4.74 A): 1 out of 3 assignments used, quality = 0.35: H ARG 66 + QD1 LEU 84 OK 35 87 48 85 4.9-5.9 3.4/2427=47, 3.0/2431=41...(5) H LEU 65 - QD1 LEU 84 far 0 60 0 - 7.0-7.9 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 8.5-11.2 Violated in 11 structures by 0.15 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 84 - HG3 GLU 81 far 0 96 0 - 6.0-7.8 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 8.8-10.6 Violated in 20 structures by 2.53 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 84 - HG2 GLU 85 far 0 58 0 - 5.3-5.9 QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 5.6-7.7 QD1 LEU 87 - HG2 GLU 85 far 0 58 0 - 5.7-6.7 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 6.9-7.7 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 7.8-10.2 QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 9.1-10.0 Violated in 20 structures by 0.57 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.84: QG1 VAL 88 + HG3 GLU 85 OK 84 98 95 90 3.2-4.2 3032/325=59, 3033/2.5=53 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 6.7-7.7 QD2 LEU 86 - HG3 GLU 85 far 0 68 0 - 7.5-8.3 Violated in 1 structures by 0.01 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 5.17 A increased from 4.35 A): 1 out of 6 assignments used, quality = 0.96: QG1 VAL 88 + HG2 GLU 85 OK 96 98 98 100 4.4-5.2 3030/1.8=98, 3032/326=84 QD2 LEU 86 - HG2 GLU 85 far 0 68 0 - 7.0-8.1 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 7.9-9.0 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 8.2-10.1 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 8.9-11.3 Violated in 1 structures by 0.01 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.88: QG1 VAL 88 + HA GLU 85 OK 88 90 100 98 2.0-3.4 2.1/3151=72, 3030/325=48...(6) QG1 VAL 88 - HA GLU 385 far 0 90 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 88 + QB GLU 85 OK 90 90 100 100 2.9-4.4 3032/2.5=85, 3030/2.5=78...(5) QG1 VAL 88 - QB GLU 385 far 0 90 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 17 52 73 45 3.0-7.4 344/5.0=39, 342/3040=10 HA SER 79 - HG2 GLU 81 far 6 52 13 - 4.8-7.3 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 7.8-9.2 HA SER 79 - HG2 GLU 85 far 0 89 0 - 8.9-9.8 Violated in 7 structures by 0.35 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 9.3-10.8 Violated in 20 structures by 5.40 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 3.0-3.9 1085/1.8=76, 2.9/325=70...(5) H GLN 82 - HG3 GLU 85 far 0 100 0 - 6.4-7.1 H GLU 114 - HG3 GLU 385 far 0 76 0 - 8.4-10.2 H GLU 85 - HG3 GLU 385 far 0 83 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.96: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 2.0-2.8 1085=75, 3037/1.8=62...(6) H GLN 82 + HG2 GLU 81 OK 41 60 75 91 2.3-4.8 1058/1.8=57, 1062/3.0=43...(6) H GLN 82 - HG2 GLU 85 far 0 97 0 - 4.7-5.5 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - QB GLU 85 far 0 99 0 - 8.4-9.4 Violated in 20 structures by 4.68 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.2-2.5 3.5=100 H GLN 82 - QB GLU 85 far 0 100 0 - 4.6-5.0 H GLU 114 - QB GLU 85 far 0 90 0 - 9.1-9.8 H GLU 85 - QB GLU 385 far 0 65 0 - 9.4-10.7 H GLU 114 - QB GLU 385 far 0 90 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 3 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 far 0 100 0 - 7.2-7.9 H GLU 113 - QB GLU 385 far 0 100 0 - 7.7-9.4 H GLY 110 - QB GLU 85 far 0 99 0 - 9.8-10.8 Violated in 20 structures by 2.20 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.8-2.9 2.9=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.1-3.7 372=98, 1121/3151=62...(5) Violated in 0 structures by 0.00 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.8-3.0 3.0=100 HB3 LEU 89 - HA LEU 86 far 0 100 0 - 4.8-6.4 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.1-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.2 3.2=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.9-7.4 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 7.4-8.2 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 8.6-10.7 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 5 assignments used, quality = 0.00: QD1 LEU 87 - QD2 LEU 86 far 0 99 0 - 4.1-5.2 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 4.6-6.6 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.7-5.4 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.6-7.6 Violated in 20 structures by 1.73 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 11 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 37 54 85 79 1.9-3.3 2.5/3546=39, 3555=31...(10) HG2 ARG 123 - QD2 LEU 122 far 7 72 10 - 1.9-4.3 HG LEU 87 - QD2 LEU 86 far 2 100 3 - 2.8-5.3 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 4.2-4.8 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 6.0-6.7 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 6.5-8.7 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 7.6-8.7 HB3 GLU 53 - QD2 LEU 422 far 0 58 0 - 8.1-10.3 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 8.2-9.4 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-3.2 3.2=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.0-6.9 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.7-8.1 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.59: HB2 LEU 87 + QD2 LEU 86 OK 59 78 100 75 2.3-3.2 1110/1105=40, ~347=31...(5) QG GLU 125 - QD2 LEU 122 far 0 78 0 - 4.1-8.2 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 5.9-7.8 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 6.0-7.0 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 6.2-7.1 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 7.1-10.8 Violated in 0 structures by 0.00 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.7 3.2=100 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 6.5-9.3 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 7.3-8.9 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 7 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 3.5-6.5 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.0-8.8 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 7.8-10.1 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 7.9-11.0 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 8.7-11.1 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 8 assignments used, quality = 0.92: HB2 LEU 86 + QD1 LEU 86 OK 92 99 98 95 2.0-2.5 3.2=75, 4.0/3080=23...(10) QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.3-5.8 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.5-7.1 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 5.9-7.2 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 7.8-10.1 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 8.6-11.2 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.91: HG3 MET 83 + QD1 LEU 86 OK 91 99 98 94 2.2-3.7 1.8/3058=65, 3.9/3062=56...(4) QG GLU 90 - QD1 LEU 86 far 0 89 0 - 5.6-8.1 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 9.4-11.7 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.1-7.5 HG3 GLU 85 - QD1 LEU 86 far 0 100 0 - 7.6-8.4 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 9.3-10.8 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 9.5-11.5 Violated in 20 structures by 2.52 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.65: HG2 MET 83 + QD1 LEU 86 OK 65 73 90 98 3.4-4.9 1.8/3056=88, 3.9/3062=67 HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 5.6-7.8 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 5.7-8.6 Violated in 3 structures by 0.03 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 78 - QD1 LEU 86 far 0 83 0 - 4.8-5.3 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 6.8-9.2 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 7.9-9.5 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 8.1-10.7 Violated in 20 structures by 0.98 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 4.73 A increased from 3.99 A): 1 out of 5 assignments used, quality = 0.54: HD2 ARG 78 + QD1 LEU 86 OK 54 68 88 90 4.0-4.9 1.8/2801=66, 2809=65 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 6.3-9.2 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 6.4-10.5 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 8.8-10.8 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 9.5-12.1 Violated in 4 structures by 0.05 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 73 - QD1 LEU 86 far 0 100 0 - 4.8-7.0 Violated in 20 structures by 2.31 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.88: HA MET 83 + QD1 LEU 86 OK 88 90 100 97 1.9-3.4 1784/3068=51...(8) Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.3-6.0 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.7-6.1 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.5-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.0-6.3 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.5-7.8 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.32 A increased from 4.07 A): 1 out of 1 assignment used, quality = 0.74: QD2 LEU 73 + HB3 LEU 86 OK 74 83 95 95 3.0-4.4 3068/3.2=66, 3066/3.0=48...(5) Violated in 1 structures by 0.01 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.82: QD2 LEU 73 + HG LEU 86 OK 82 100 83 100 2.6-4.9 3068/2.1=97, 3065/3.0=51...(8) Violated in 6 structures by 0.19 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 4.12 A increased from 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 3.1-4.1 2.1/8312=93, 3.2/1933=60...(14) Violated in 0 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.71: QD2 LEU 73 + QD1 LEU 86 OK 71 100 83 87 1.7-3.3 3066/2.1=30...(9) Violated in 6 structures by 0.14 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 7.0-8.4 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.0-2.4 4.0=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 7.2-8.5 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 - HB3 LEU 86 far 0 97 0 - 5.8-7.1 HZ2 TRP 72 - HB3 LEU 86 far 0 78 0 - 6.6-8.2 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 7.5-8.6 Violated in 20 structures by 1.25 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.6-3.4 4.0=98, 1096/1.8=80...(13) HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 - HB2 LEU 86 far 0 85 0 - 6.3-7.3 HZ2 TRP 72 - HB2 LEU 86 far 0 93 0 - 7.6-8.4 QE PHE 47 - HB2 LEU 86 far 0 97 0 - 8.8-9.2 Violated in 20 structures by 1.51 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.40 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HG LEU 86 OK 97 100 98 100 3.3-4.5 1099/2.1=82, 1096/3.0=76...(15) HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.9-8.3 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 8.7-11.4 Violated in 5 structures by 0.02 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 1.9-4.0 1105/2.1=82, 2.9/347=80...(12) Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 4.29 A increased from 3.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 3.2-4.3 1098=98, 3.0/827=84...(12) HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 5.2-6.3 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 2 out of 6 assignments used, quality = 0.80: HH2 TRP 72 + QD2 LEU 86 OK 69 85 98 83 2.7-4.0 2.5/193=53, ~3081=34...(4) H ARG 103 + QD2 LEU 122 OK 37 54 78 88 3.4-4.7 3994/2.1=47...(6) HZ2 TRP 72 - QD2 LEU 86 far 12 93 13 - 3.7-4.8 H ILE 100 - QD2 LEU 122 far 0 63 0 - 4.9-5.7 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 5.4-6.4 H GLU 67 - QD2 LEU 86 far 0 98 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: H ARG 124 - QD2 LEU 122 far 0 78 0 - 3.9-4.5 H LEU 73 - QD2 LEU 86 far 0 97 0 - 6.4-8.5 H ARG 78 - QD2 LEU 86 far 0 73 0 - 8.5-10.0 H ARG 108 - QD2 LEU 122 far 0 68 0 - 8.5-9.7 Violated in 20 structures by 0.71 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.98 A increased from 3.74 A): 1 out of 3 assignments used, quality = 0.82: H LEU 86 + QD1 LEU 86 OK 82 100 83 100 3.3-4.2 1099=97, 3077/2.1=64...(14) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 5.1-7.9 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 6.8-8.8 Violated in 6 structures by 0.09 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.94 A increased from 4.64 A): 1 out of 3 assignments used, quality = 0.80: HZ2 TRP 72 + QD1 LEU 86 OK 80 98 83 99 3.7-5.6 198/3068=81, 193/2.1=80...(4) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 5.4-7.9 H TRP 72 - QD1 LEU 86 far 0 97 0 - 7.7-10.1 Violated in 6 structures by 0.16 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 1.9-4.3 1109/2.1=100...(7) Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.3-3.4 1108=100, 1109/3.0=86...(9) Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 3.8-4.2 1109/3.0=80, 1108/1.8=80...(7) Violated in 1 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.9-2.9 2.9=100 H ILE 100 - HA ARG 103 far 0 67 0 - 7.6-8.6 QE PHE 47 - HA LEU 86 far 0 95 0 - 8.2-8.7 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 0 95 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 0 out of 1 assignment used, quality = 0.00: H GLU 90 - HA LEU 86 far 0 73 0 - 5.5-6.1 Violated in 20 structures by 1.51 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.67 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.77: H LEU 89 + HA LEU 86 OK 77 97 100 80 4.1-4.5 366/3.6=59, 4.0/1888=51 H GLY 127 - HA ARG 103 far 2 34 5 - 4.4-13.3 H GLN 101 - HA ARG 103 far 0 47 0 - 6.9-7.5 H SER 79 - HA LEU 86 far 0 78 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.83: HZ3 TRP 72 + QD2 LEU 87 OK 78 78 100 99 2.2-3.7 215=69, 2.4/204=58...(11) HE3 TRP 72 + QD2 LEU 87 OK 24 99 25 97 2.8-4.3 2.5/215=60, 210/3110=44...(7) Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 4.13 A increased from 3.30 A): 1 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 3.0-4.0 204=100, 2.4/215=72...(9) QE PHE 47 - QD2 LEU 87 poor 13 65 20 - 4.0-4.5 H GLU 67 - QD2 LEU 87 far 0 99 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.5-2.9 1106=89, 1104/2.1=68...(12) Violated in 0 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 5.50 A increased from 4.96 A): 1 out of 2 assignments used, quality = 0.52: H GLU 90 + QD2 LEU 87 OK 52 100 58 92 5.4-6.4 407/3.9=77, 405/3093=63 H ALA 63 - QD2 LEU 87 far 0 93 0 - 9.3-9.8 Violated in 12 structures by 0.20 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 2.3-3.8 1123/2.1=81, 364/1106=68...(11) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.57: HE3 TRP 72 + QD1 LEU 87 OK 57 57 100 100 3.0-4.3 8228/2.1=71, 2.5/216=58...(10) Violated in 0 structures by 0.00 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.88: QE PHE 47 + QD1 LEU 87 OK 85 85 100 100 2.0-2.3 2.2/304=71, 2.2/8274=70...(19) HH2 TRP 72 + QD1 LEU 87 OK 22 97 23 100 4.0-5.1 204/2.1=78, 203/2.1=75...(10) H GLU 67 - QD1 LEU 87 far 0 100 0 - 4.6-5.6 HZ2 TRP 72 - QD1 LEU 87 far 0 76 0 - 5.7-6.8 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.3-3.6 1104=99, 1106/2.1=73...(11) H ARG 46 - QD1 LEU 87 far 0 60 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.89: H LEU 84 + QD1 LEU 87 OK 89 89 100 100 4.5-5.4 2.9/3123=98, 3.4/8272=85...(8) H CYS 49 - QD1 LEU 87 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.7-2.7 1123=97, 3093/2.1=79...(15) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.89: HZ PHE 47 + HG LEU 87 OK 89 92 98 100 3.0-4.2 296=91, 290/3.0=62...(8) H LEU 86 - HG LEU 87 poor 20 100 20 - 3.3-6.0 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 7.0-9.6 Violated in 1 structures by 0.02 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.5-3.7 1104/2.1=77, 1106/2.1=72...(9) Violated in 0 structures by 0.00 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 1.9-4.4 1123/2.1=92, 3093/2.1=88...(9) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 1.8-2.4 290/1.8=89, 296/3.0=78...(8) H LEU 86 - HB3 LEU 87 far 0 100 0 - 5.9-6.4 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 3.0-4.1 4.7=89, 3107/1.8=81...(7) Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.78: HZ PHE 47 + HB2 LEU 87 OK 78 78 100 100 3.4-4.1 3103/1.8=74, 290=72...(8) H LEU 86 - HB2 LEU 87 far 0 96 0 - 5.2-5.5 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.96: H LEU 87 + HB2 LEU 87 OK 96 97 100 100 2.7-3.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 3.9-4.2 4.7=81, 1119/1.8=78...(10) Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 3.5-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 84 - QD2 LEU 87 far 17 100 18 - 2.1-3.0 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.9-6.0 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.5-7.5 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.6-1.8 1921/2.1=58, 2.1/3134=57...(19) QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.4-7.4 HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 6.8-8.6 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 8 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 65 100 80 81 1.8-4.6 347/3.9=30, 1109/1106=30...(7) HG LEU 84 - QD2 LEU 87 far 0 92 0 - 3.6-4.9 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 6.7-7.9 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 8.3-9.1 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 8.9-10.5 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 9.1-11.1 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-2.2 3.2=100 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 3.9-5.8 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.65 A increased from 3.08 A): 1 out of 10 assignments used, quality = 0.82: QB LEU 84 + QD2 LEU 87 OK 82 100 83 99 3.5-3.9 8272/2.1=56, 2.5/3124=54...(13) ?HB3 LEU 73 - QD2 LEU 87 poor 13 28 45 - 3.5-4.0 HB2 LEU 86 - QD2 LEU 87 far 0 98 0 - 4.1-5.4 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.6-4.9 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 5.8-8.2 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 6.1-7.4 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.4-8.5 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 6.7-7.9 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.3-9.4 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 9.4-10.5 Violated in 3 structures by 0.03 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 3.47 A increased from 2.92 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + QD1 LEU 87 OK 99 99 100 100 3.2-3.5 3110/2.1=75, 1921/2.1=70...(19) QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.2-5.8 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 6.4-8.1 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.0 2.1=100 HG LEU 65 - QD1 LEU 87 poor 14 63 55 40 2.7-4.9 3.0/179=14, 3.0/173=12...(5) Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 0 out of 10 assignments used, quality = 0.00: QB LEU 84 - QD1 LEU 87 far 3 100 3 - 2.7-4.0 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 5.2-7.9 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 5.7-6.6 HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 5.8-6.9 QE MET 83 - QD1 LEU 87 far 0 87 0 - 6.2-6.9 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 6.9-8.2 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.6-9.6 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 7.6-8.3 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 9.7-10.7 Violated in 19 structures by 0.55 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 - QD1 LEU 87 far 0 92 0 - 3.2-6.1 HG LEU 86 - QD1 LEU 87 far 0 100 0 - 4.0-6.2 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 5.7-6.6 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 8.5-9.8 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 3.0-3.2 3.2=100 HB VAL 88 + QD1 LEU 87 OK 48 97 83 60 3.2-4.3 1117/1123=45...(3) HG3 GLU 60 - QD1 LEU 87 far 0 81 0 - 9.6-10.7 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 6 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 2.2-3.3 3124/2.1=49, 2.5/8272=44...(11) HA LEU 62 - QD1 LEU 87 far 0 81 0 - 5.2-5.9 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 7.5-8.7 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 8.6-9.9 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 9.1-9.9 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.8-2.1 3123/2.1=86, 2.5/3114=74...(11) HA LEU 62 - QD2 LEU 87 far 0 81 0 - 7.0-8.1 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 1.9-3.8 8278=99, 3110/2.1=97...(15) HB3 ARG 44 - HG LEU 87 far 0 81 0 - 6.1-10.3 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 6.9-8.6 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 87 far 0 100 0 - 3.7-4.9 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 5.3-6.4 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.2-8.4 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 65 - HG LEU 87 far 0 63 0 - 5.0-7.7 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 3 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 2.1-4.2 3123/2.1=93, 3124/2.1=82...(10) HA LEU 62 - HG LEU 87 far 0 92 0 - 7.4-9.1 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 89 - HB2 LEU 87 far 0 97 0 - 5.7-8.0 HB2 ARG 78 - HB2 LEU 87 far 0 87 0 - 10.0-11.7 Violated in 20 structures by 2.30 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 87 OK 100 100 100 100 2.6-3.3 1921/3.0=95, 3110/3.2=94...(14) HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 6.2-8.5 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 5.50 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 4.5-5.4 3123/3.2=85, 3128/3.0=83...(9) HA ARG 66 - HB2 LEU 87 far 0 65 0 - 6.4-7.8 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 9.1-10.1 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 3.5-4.6 3134/2.1=94, 2.1/8278=94...(15) Violated in 1 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - QD1 LEU 87 far 0 100 0 - 4.1-4.9 Violated in 20 structures by 0.94 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.9-2.7 2.1/3110=73, 1780=41...(21) Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.9-7.8 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 7.9-8.6 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 8.1-16.0 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 8.9-10.6 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 9.3-16.6 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 6 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 6.9-7.6 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.6-8.3 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.7-6.4 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 6.9-7.6 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 8.0-9.4 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 9.1-10.1 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 89 - HA VAL 88 far 0 100 0 - 5.4-7.5 QB LEU 84 - HA VAL 88 far 0 81 0 - 5.5-6.2 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 7.3-7.8 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 8.2-8.8 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 9.5-10.5 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 9.6-10.3 Violated in 20 structures by 0.75 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.96 A increased from 4.67 A): 1 out of 4 assignments used, quality = 0.74: QB ALA 61 + HA VAL 88 OK 74 95 95 82 4.5-5.3 1597/3140=48...(3) HB3 PRO 112 - HA VAL 88 far 0 63 0 - 5.4-6.0 QB ARG 66 - HA VAL 88 far 0 85 0 - 5.7-6.1 HB3 PRO 112 - HA VAL 388 far 0 63 0 - 9.9-10.9 Violated in 3 structures by 0.03 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 100 3.0-4.2 2405/95=66, ~8282=53...(10) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + HA VAL 88 OK 96 97 100 100 4.5-4.9 2262/3.2=90, 3148/676=84...(5) QD1 LEU 73 - HA VAL 88 far 0 90 0 - 6.1-7.0 QD2 LEU 62 - HA VAL 388 far 0 97 0 - 7.2-7.7 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 3 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 far 0 100 0 - 4.7-5.6 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 9.5-10.6 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 4 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 6.3-7.0 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 7.9-8.6 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 4.41 A increased from 3.52 A): 1 out of 8 assignments used, quality = 0.94: QG ARG 66 + QG2 VAL 88 OK 94 99 95 100 3.9-4.4 2411=95, 2.1/8231=94...(5) HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 6.5-9.0 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 7.3-8.6 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.6-8.8 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 8.6-9.0 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 8.9-10.0 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 9.8-10.6 Violated in 2 structures by 0.02 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.38 A increased from 3.18 A): 1 out of 6 assignments used, quality = 0.91: QB ARG 66 + QG2 VAL 88 OK 91 95 100 96 2.8-3.2 2425=68, 2.5/2429=50...(6) HG LEU 84 - QG2 VAL 88 far 0 60 0 - 3.9-5.8 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 5.1-6.6 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 5.5-6.7 HG3 PRO 112 - QG2 VAL 88 far 0 68 0 - 6.4-7.2 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 4.00 A increased from 3.20 A): 2 out of 10 assignments used, quality = 0.90: HB2 LEU 65 + QG1 VAL 88 OK 70 78 90 99 3.5-4.1 2365=68, 1.8/2364=67...(8) QB GLU 76 + QG1 VAL 77 OK 66 77 85 100 3.8-5.7 2.5/2779=83, 4.0/2763=49...(10) QG PRO 75 - QG1 VAL 77 far 0 86 0 - 6.7-7.8 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.8-9.8 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.9-8.3 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 8.8-9.2 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 9.0-9.6 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 9.1-9.8 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 9.3-10.3 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 9.3-10.4 Violated in 1 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 66 - QG1 VAL 88 far 0 100 0 - 4.6-5.2 HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 5.8-7.1 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 8.0-8.6 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 8.3-10.5 QB ARG 66 - QG1 VAL 388 far 0 100 0 - 8.7-9.4 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 9.5-12.2 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.6-10.8 Violated in 20 structures by 1.54 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + QG2 VAL 88 OK 99 100 100 99 2.6-3.5 8196/2.1=86, 779/8234=65...(8) QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 4.9-5.5 QD2 LEU 62 - QG2 VAL 388 far 0 100 0 - 5.6-6.2 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QG2 VAL 88 far 0 100 0 - 5.0-5.9 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 6.4-7.5 Violated in 20 structures by 1.86 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 0 out of 5 assignments used, quality = 0.00: HD2 ARG 66 - QG2 VAL 88 far 0 96 0 - 4.8-6.2 HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.6-6.4 HA CYS 69 - QG2 VAL 88 far 0 92 0 - 6.6-7.0 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 7.2-10.6 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 9.3-10.6 Violated in 20 structures by 1.02 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.92: HA GLU 85 + QG2 VAL 88 OK 92 100 100 92 1.6-2.7 3032/2.1=66...(4) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 5.2-6.1 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 8.1-8.8 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 8.4-9.5 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 far 4 89 5 - 3.0-6.5 H ARG 70 - HB VAL 88 far 0 96 0 - 8.8-10.0 H GLY 121 - HB2 PRO 126 far 0 80 0 - 8.9-16.1 H VAL 104 - HB2 PRO 126 far 0 80 0 - 9.4-15.3 H ALA 115 - HB VAL 88 far 0 100 0 - 9.5-10.5 Violated in 19 structures by 1.37 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 4.21 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.95: HZ PHE 47 + HA VAL 88 OK 95 96 100 100 3.5-4.1 88=91, 2.2/95=74...(8) H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 3.4-3.9 95=96, 2.2/3153=72...(9) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 7.1-8.0 H GLU 67 - HA VAL 88 far 0 87 0 - 7.1-7.7 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.95: H GLN 91 + HA VAL 88 OK 95 99 100 96 3.4-3.8 1150/3153=61...(5) H ALA 115 - HA VAL 88 far 0 76 0 - 9.8-10.4 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 2 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.5 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 7.9-8.5 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 2.7-2.8 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 = 0.90: H PHE 92 + HA VAL 88 OK 90 92 100 98 3.3-4.0 1169/3.2=70, 413/3155=63...(5) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 2.9-4.2 4.4=100 H LEU 68 - HB VAL 88 far 0 90 0 - 8.0-10.1 H ALA 116 - HB VAL 388 far 0 76 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.2-3.5 4.0=93, 3161/2.1=82...(7) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.6-2.7 1121=92, 1117/2.1=64...(8) Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 2.8-3.7 944=97, 3.4/8231=67...(7) Violated in 0 structures by 0.00 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 2.8-4.2 4.2=100 H LEU 68 - QG2 VAL 88 far 0 73 0 - 6.2-7.0 Violated in 1 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.92: QE PHE 47 + QG2 VAL 88 OK 92 98 95 99 3.7-4.1 316=87, 95/3.2=56...(6) H GLU 67 - QG2 VAL 88 far 0 97 0 - 4.9-5.6 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 6.4-7.6 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 8.2-9.4 Violated in 2 structures by 0.01 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QG2 VAL 88 far 0 87 0 - 5.4-5.9 Violated in 20 structures by 1.45 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 99 2.2-3.4 4.2=82, 1130/2.1=68...(6) H SER 79 - QG1 VAL 77 far 0 95 0 - 5.8-7.4 H ALA 116 - QG1 VAL 88 far 0 76 0 - 7.1-7.7 H ALA 116 - QG1 VAL 388 far 0 76 0 - 7.8-8.8 H LEU 68 - QG1 VAL 88 far 0 90 0 - 8.3-8.7 H LEU 89 - QG1 VAL 388 far 0 81 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.7-3.7 1122=76, 3161/2.1=76...(8) H VAL 88 - QG1 VAL 388 far 0 76 0 - 9.7-10.5 Violated in 2 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.84: HB2 PHE 92 + HA LEU 89 OK 84 100 100 84 2.5-3.4 2.7/3192=45, 3185/856=41...(4) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.6-8.4 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-2.3 3.2=100 QD1 LEU 84 -?HB3 LEU 73 poor 20 51 100 39 2.5-3.6 3067/1781=39 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 6.1-6.7 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 6.8-7.5 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 9.7-10.6 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 10 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.4-3.0 3.0=100 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 5.1-6.2 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 6.9-8.0 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 7.0-8.4 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 7 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 114 - HB3 LEU 89 far 0 100 0 - 6.8-7.7 HG3 GLU 85 - HB3 LEU 89 far 0 96 0 - 7.5-8.8 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 9.0-10.1 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 9.0-10.6 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 5 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 6.0-7.2 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 7.3-8.5 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.5-8.3 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 6.3-7.9 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.5-10.0 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 5.2-7.9 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 6.0-7.9 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.4-2.6 3.0=100 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 7.2-9.6 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 8.4-9.6 QB GLN 107 - HG LEU 89 far 0 81 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 5.50 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.29: QD2 LEU 62 + HA LEU 89 OK 29 100 100 29 5.1-5.5 2308/3192=28 QD2 LEU 62 - HA LEU 389 lone 0 100 43 1 5.3-6.0 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 8.0-8.6 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.0-9.7 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 9.2-9.8 Violated in 1 structures by 0.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.5-3.2 3.2=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 4.6-5.6 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 6.4-8.5 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 7.8-9.0 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 9 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 99 2.0-2.5 3.1=93, 3.0/749=34...(12) HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 3.8-5.1 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 5.2-6.6 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 7.2-8.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.4-9.0 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.8-9.9 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-2.4 3.2=100 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 6.3-8.2 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 6.9-7.7 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 7.0-8.1 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.1-9.8 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 7.7-9.2 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 5.6-7.6 HG LEU 73 - HG LEU 89 far 0 65 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 3.1-3.2 3.2=100 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.2-6.1 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 6.0-7.2 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.0-10.9 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 7.4-10.1 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 8.4-9.2 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 8.7-10.8 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 - QD2 LEU 45 far 8 81 10 - 2.3-3.2 HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 3.0-4.1 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.8-7.4 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.4-7.6 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.6-8.0 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 7.2-8.1 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 8.7-9.6 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 4 assignments used, quality = 0.92: HB3 LEU 89 + QD2 LEU 89 OK 92 100 100 92 2.0-2.3 3.2=82, 3.0/856=40, 1131/3198=25 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 7.0-8.1 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 7.0-8.1 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.78 A increased from 4.25 A): 1 out of 4 assignments used, quality = 0.91: HB2 PHE 92 + QD2 LEU 89 OK 91 100 100 91 3.9-4.7 3168/856=71, 473/3198=45...(4) HB2 CYS 49 - QD2 LEU 45 lone 0 83 45 1 3.6-7.2 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 8.3-10.6 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.84: H GLU 90 + HG LEU 89 OK 84 85 100 100 1.8-4.1 1145=83, 1144/3.0=73...(5) H GLY 94 - HG LEU 89 far 0 98 0 - 8.8-10.6 H ALA 117 - HG LEU 89 far 0 99 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.5-4.2 3196/2.1=94, 3198/2.1=93...(7) H ALA 116 - HG LEU 89 far 0 100 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 3.4-3.6 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-2.4 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.76: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.8-2.9 2.9=100 H GLU 85 - HA GLN 82 far 0 75 0 - 4.0-4.7 H GLU 85 - HA LEU 89 far 0 96 0 - 8.1-9.1 H LEU 118 - HA LEU 89 far 0 65 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 5.9-6.5 H LEU 89 - HA GLN 82 far 0 83 0 - 8.9-9.5 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 5 assignments used, quality = 0.94: QD PHE 92 + HA LEU 89 OK 94 98 100 96 4.0-4.7 2.7/3168=87, ~473=38...(4) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.2-8.1 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 7.3-8.9 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 8.9-10.5 QD PHE 92 - HA LEU 389 far 0 98 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.93: HA SER 111 + QD1 LEU 89 OK 93 96 100 98 1.9-4.0 3737=85, 2.9/3194=51...(6) Violated in 1 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.55 A increased from 4.28 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 3.0-4.3 1264=81, 2.9/3193=74...(8) H GLN 107 - QD1 LEU 89 far 0 99 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.0-4.1 4.7=93, 685/3.1=83...(12) H LEU 93 - QD1 LEU 89 far 0 60 0 - 5.6-7.9 H LEU 62 - QD1 LEU 89 far 0 92 0 - 9.2-10.8 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 2 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-3.5 3198/2.1=72, 4.7=70...(7) H ALA 116 - QD1 LEU 89 far 0 100 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.98: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.0-4.4 3.0/764=84, 690=82...(10) H LEU 93 - QD2 LEU 89 far 2 83 3 - 4.4-5.8 H LEU 62 - QD2 LEU 389 far 0 99 0 - 9.1-9.9 H LEU 62 - QD2 LEU 89 far 0 99 0 - 9.4-10.1 Violated in 2 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.9-4.1 3.0/856=74, 3196/2.1=73...(6) H ALA 116 - QD2 LEU 89 far 0 100 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + QD2 LEU 89 OK 99 100 100 99 1.9-2.5 1264/2.1=78, ~3193=48...(6) H GLN 107 - QD2 LEU 89 far 0 99 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 - QD2 LEU 89 far 0 97 0 - 4.7-5.7 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 8.8-10.2 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 8.8-9.9 H LEU 96 - QD2 LEU 89 far 0 99 0 - 9.7-11.0 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 10.0-11.2 Violated in 20 structures by 0.95 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 HG3 GLN 59 - QG GLU 390 far 0 78 0 - 9.2-11.8 QG GLN 82 - QG GLU 90 far 0 68 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.82: HA LEU 87 + QB GLU 90 OK 82 100 100 83 2.4-3.9 407/1143=78, 120/3205=19 HA GLU 41 - QB GLU 90 far 0 68 0 - 9.9-11.4 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 3 assignments used, quality = 0.63: QE PHE 47 + QB GLU 90 OK 49 81 93 65 3.4-5.1 98/4.0=49, 425/1164=32 HH2 TRP 72 + QB GLU 90 OK 27 99 58 48 4.2-5.8 120/3204=47 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 6.2-7.7 Violated in 1 structures by 0.00 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.7 3.4=100 H GLY 94 - QB GLU 90 far 0 90 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.3-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.8-2.9 3.0=100 H GLY 94 - HA GLU 90 far 0 97 0 - 5.9-6.7 H ALA 117 - HA GLU 90 far 0 100 0 - 9.2-10.8 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 2 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 7.9-9.5 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.3-6.4 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 5 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 3.4-4.5 8284=98, 2.1/8296=97...(9) QD1 LEU 87 + HG2 GLN 91 OK 55 85 100 65 4.0-4.8 3215/1.8=38, 3218/2.5=29 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 7.7-8.6 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.8-9.7 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.7-3.2 8296=100, 8294/1.8=88...(8) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 5.1-9.1 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 5 assignments used, quality = 0.87: QD1 LEU 65 + HG3 GLN 91 OK 67 100 68 100 3.2-5.2 8284/1.8=87, 2.1/3216=87...(9) QD1 LEU 87 + HG3 GLN 91 OK 60 95 93 69 4.1-4.8 3218/2.5=27, 3213/1.8=27...(4) QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 7.7-8.4 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 7.8-9.6 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.7-3.4 8296/1.8=89, 8294=72...(9) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 5.1-7.9 Violated in 0 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.7-2.6 8296/2.5=95, 8294/2.5=92...(13) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 5.4-8.4 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.7-2.8 8284/2.5=79, 2.1/3217=73...(14) QD1 LEU 87 + QB GLN 91 OK 66 85 100 78 2.7-3.2 3215/2.5=34, 1154/3.4=28...(5) QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.6-6.1 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.3-7.9 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.86 A increased from 4.57 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + HA GLN 91 OK 99 100 100 100 4.1-4.8 1170/3.6=77, 8284/3.8=63...(8) QD1 LEU 87 - HA GLN 91 far 0 85 0 - 5.1-5.7 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 5.9-6.5 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 8.9-10.0 Violated in 1 structures by 0.00 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 5.01 A increased from 4.01 A): 1 out of 4 assignments used, quality = 0.88: HA2 GLY 94 + HA GLN 91 OK 88 100 100 88 4.3-4.9 2.9/1861=81, 3305/442=24 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.0-6.3 HA LEU 62 - HA GLN 91 far 0 65 0 - 8.4-9.0 HA LEU 45 - HA GLN 91 far 0 98 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.50 A increased from 5.43 A): 1 out of 7 assignments used, quality = 0.21: HA2 GLY 94 + HG2 GLN 91 OK 21 73 100 29 4.9-5.5 3220/3.8=28 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 5.9-7.0 HA LEU 62 - HG2 GLN 91 far 0 100 0 - 6.6-8.6 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 7.3-9.1 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 7.6-9.2 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 8.3-8.7 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 3.5-4.1 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 3.4-4.1 3.5=100 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.50 A increased from 5.01 A): 1 out of 3 assignments used, quality = 0.93: QD2 LEU 62 + HA PHE 92 OK 93 97 98 99 4.4-5.5 8281/2394=86...(7) QD2 LEU 62 - HA PHE 392 far 0 97 0 - 6.2-7.1 QD1 LEU 73 - HA PHE 92 far 0 99 0 - 9.7-10.9 Violated in 1 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 3.1-4.1 2.1/2394=92, 1171/2.9=61...(12) Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.8-2.9 2394=100, 1170/2.9=49...(12) QD1 LEU 87 - HA PHE 92 far 0 93 0 - 5.7-6.9 QD2 LEU 89 - HA PHE 92 far 0 90 0 - 6.3-6.9 QD1 LEU 65 - HA PHE 392 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 6.6-7.3 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 9.3-10.0 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.3-10.3 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 9.7-10.1 Violated in 20 structures by 2.46 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.57 A increased from 4.06 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 95 + HA PHE 92 OK 89 98 93 98 3.8-4.7 3.0/449=67, 1716=62...(8) QG ARG 48 - HA PHE 92 far 0 92 0 - 6.5-7.9 QB ALA 95 - HA PHE 392 far 0 98 0 - 7.3-8.3 QG ARG 66 - HA PHE 92 far 0 96 0 - 8.4-9.7 Violated in 1 structures by 0.01 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 2.8-3.5 2394/3.0=75, 8286/1.8=72...(7) QD2 LEU 89 - HB3 PHE 92 far 0 76 0 - 4.9-5.8 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 5.4-6.2 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 6.0-6.9 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 7.3-8.1 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 7.6-8.6 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 3.6-4.3 8286=88, 8285/1.8=80...(8) QD2 LEU 89 + HB2 PHE 92 OK 47 90 58 91 3.9-4.7 3185=64, 856/3168=54...(4) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.1-7.2 QD1 LEU 65 - HB2 PHE 392 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 9 assignments used, quality = 0.62: QB ALA 43 + HB3 PHE 47 OK 43 47 100 92 3.5-4.0 2504/2508=63...(6) QB ALA 95 + HB3 PHE 92 OK 33 73 48 96 5.1-5.7 3232/3.0=67, ~449=48...(5) HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.5-8.1 QB ALA 95 - HB3 PHE 392 far 0 73 0 - 7.6-8.9 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 8.9-9.6 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 9.6-10.2 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.7-11.3 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 1 out of 7 assignments used, quality = 0.52: QB ARG 46 + HB3 PHE 47 OK 52 54 100 95 4.3-4.6 677/675=79, 3.5/662=68, ~658=32 HB2 LEU 93 - HB3 PHE 92 far 0 97 0 - 5.9-6.9 HB2 LEU 65 - HB3 PHE 92 far 0 99 0 - 6.0-6.8 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.4-9.3 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 8.5-9.0 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.9-11.1 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PHE 92 OK 95 97 100 98 3.7-4.5 2261/3233=66, 8212=65...(8) HB3 ARG 44 + HB3 PHE 47 OK 36 48 90 83 4.3-5.0 3.0/1809=53, ~1810=50...(4) QD2 LEU 62 - HB3 PHE 392 far 7 97 8 - 4.7-5.5 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 5.50 A increased from 4.87 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 - HB2 PHE 92 far 12 97 13 - 5.2-5.9 QD2 LEU 62 - HB2 PHE 392 far 0 97 0 - 5.7-6.4 QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 3.2-3.4 3.7=100 HE22 GLN 59 + HA PHE 392 OK 42 100 83 51 3.2-4.0 2395/2394=25...(6) HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.2-6.6 H LEU 96 - HA PHE 92 far 0 87 0 - 6.7-7.2 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 6.7-8.1 QD PHE 92 - HA PHE 392 far 0 100 0 - 7.0-8.2 H PHE 50 - HA PHE 92 far 0 78 0 - 7.1-7.9 HZ PHE 92 - HA PHE 392 far 0 71 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 5.47 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.81: QD PHE 50 + HA PHE 92 OK 81 99 100 82 4.7-5.3 281/3229=72, 277/1604=22 Violated in 0 structures by 0.00 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.99: H ALA 95 + HA PHE 92 OK 98 98 100 100 4.0-4.5 449=97, 3.0/3232=68...(6) HE21 GLN 59 + HA PHE 392 OK 47 100 90 52 3.4-4.9 1.7/3239=29, 3245/3.0=19...(5) HE21 GLN 59 - HA PHE 92 far 0 100 0 - 5.4-7.7 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 2 out of 4 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 62 + HA PHE 92 OK 22 90 28 87 4.5-5.2 2399/2394=64...(5) H GLN 64 - HA PHE 92 far 0 99 0 - 7.5-8.4 H LEU 62 - HA PHE 392 far 0 90 0 - 7.8-8.4 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 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.7-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 2 out of 5 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.3 2.7=100 HE22 GLN 59 + HB3 PHE 392 OK 22 96 38 62 4.3-5.3 1.7/3245=26...(4) HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 6.3-7.9 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 6.6-7.7 H LEU 96 - HB3 PHE 92 far 0 98 0 - 8.5-8.9 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 4 assignments used, quality = 0.78: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.1 4.0=100 HE21 GLN 59 + HB3 PHE 392 OK 43 78 98 56 4.0-5.1 853/8212=19, ~3239=19...(4) HE21 GLN 59 - HB3 PHE 92 poor 16 78 20 - 4.9-7.4 H ALA 95 - HB3 PHE 92 far 0 68 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 4.0-4.3 4.6=93, 444/1.8=93...(7) H LEU 62 - HB3 PHE 92 far 0 71 0 - 5.2-5.8 H LEU 62 - HB3 PHE 392 far 0 71 0 - 6.7-7.3 H GLN 64 - HB3 PHE 92 far 0 90 0 - 9.0-9.5 H GLN 64 - HB3 PHE 47 far 0 54 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.6-3.0 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.5-2.7 2.7=100 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 5.7-6.5 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.6-9.0 H LEU 96 - HB2 PHE 92 far 0 98 0 - 8.2-8.8 QD PHE 92 - HB2 PHE 392 far 0 99 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.6-3.1 444=95, 3246/1.8=76...(7) H LEU 62 - HB2 PHE 92 far 0 71 0 - 6.8-7.3 H LEU 62 - HB2 PHE 392 far 0 71 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.2-2.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-3.2 3.2=100 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 7.1-10.1 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 4 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.3-2.7 3.2=100 QB ALA 115 - QD1 LEU 93 far 12 78 15 - 3.1-4.0 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 8.2-11.1 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 4 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 99 2.0-3.2 3.2=95, 3.0/881=47...(8) QB ALA 115 + QD2 LEU 93 OK 63 78 100 81 1.8-2.5 2.1/3278=48...(6) HG LEU 62 - QD2 LEU 393 far 0 97 0 - 6.4-8.9 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 8.0-11.3 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-2.7 3.2=100 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.0-7.0 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 5.9-9.0 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 7 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 far 0 95 0 - 3.7-5.4 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 3.8-6.6 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 6.8-8.9 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 7.5-11.4 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 7.6-10.2 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 3.8-6.6 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.4-10.2 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 7.5-9.2 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 8.5-10.7 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 9.2-10.5 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 5.24 A increased from 4.93 A): 1 out of 1 assignment used, quality = 0.92: QD1 LEU 96 + HB2 LEU 93 OK 92 100 93 100 3.6-5.4 3320/1.8=98, 3318/3.2=96...(9) Violated in 1 structures by 0.01 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + HA LEU 93 OK 92 99 93 100 3.9-5.1 2.1/3332=98, 2.1/3330=84...(11) QD2 LEU 96 - HA LEU 393 far 0 99 0 - 9.6-11.9 Violated in 2 structures by 0.02 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HA LEU 93 OK 97 100 98 100 2.6-3.5 3332=100, 3318/881=63...(13) Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HG LEU 393 far 0 73 0 - 7.5-12.2 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 9.1-13.0 HG LEU 62 - HG LEU 93 far 0 73 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 far 0 87 0 - 5.6-9.6 HG LEU 73 - QG PRO 75 far 0 96 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 75 far 0 63 0 - 8.6-10.3 Violated in 20 structures by 2.76 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 5.19 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HG LEU 93 OK 95 100 95 100 2.7-5.2 3318/2.1=100...(7) Violated in 3 structures by 0.03 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.96: HG3 PRO 109 + QD2 LEU 93 OK 96 100 100 96 2.2-3.2 3270/2.1=65, 2.3/3276=57...(8) HG LEU 89 - QD2 LEU 93 far 0 83 0 - 5.6-7.6 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 5.8-9.6 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 6.2-7.4 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.9-8.6 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 9 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.3-3.2 3.2=100 HG LEU 118 - QD2 LEU 93 far 15 100 15 - 3.4-4.4 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 5.2-6.3 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 5.7-7.6 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.4-8.5 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 6.4-7.7 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.7-9.7 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 9.0-10.7 HB3 GLU 125 - QD2 LEU 93 far 0 100 0 - 9.6-13.8 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 6 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 3.8-4.8 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.0-8.0 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 6.1-6.9 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 8.5-9.5 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.24 A increased from 3.99 A): 1 out of 6 assignments used, quality = 0.80: HG2 GLN 101 + QD2 LEU 93 OK 80 100 88 92 3.3-4.5 3599/2.1=62...(5) QG GLN 105 - QD2 LEU 93 far 0 68 0 - 5.3-6.3 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 6.5-7.3 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 6.7-9.1 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 7.6-8.2 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 8.7-10.9 Violated in 3 structures by 0.04 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.89 A increased from 3.46 A): 1 out of 6 assignments used, quality = 0.96: HG3 PRO 109 + QD1 LEU 93 OK 96 100 100 96 2.6-3.9 3266/2.1=74, 2.3/3275=63...(5) HG LEU 89 - QD1 LEU 93 far 0 83 0 - 5.8-8.0 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 5.9-8.0 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 6.1-9.1 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 8.2-9.8 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 8.8-10.8 Violated in 2 structures by 0.01 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 7 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 98 2.1-2.3 3.2=88, 3.0/390=34...(10) HB VAL 104 - QD1 LEU 93 poor 7 78 33 29 1.9-4.5 4.6/3301=16, 3.9/3299=16 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 3.5-4.6 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 4.5-5.8 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 6.1-8.4 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 6.7-8.2 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.4-5.8 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 5.8-8.0 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 8.4-9.4 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 8.4-9.4 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.90: HG2 GLN 101 + QD1 LEU 93 OK 85 100 98 87 2.3-3.5 3269/2.1=59, 3599=46...(5) QG GLN 105 + QD1 LEU 93 OK 38 68 60 93 3.1-4.5 3.5/3279=51, 2.9/1224=43...(6) HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 7.0-8.4 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 8.8-9.9 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 9.1-9.6 HG3 GLU 60 - QD1 LEU 393 far 0 83 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 95 + HA LEU 93 OK 98 100 100 98 3.4-3.9 1177/3.6=53...(8) QG ARG 48 - HA LEU 93 far 0 100 0 - 6.7-7.9 QB ALA 95 - HA LEU 393 far 0 100 0 - 6.9-10.4 Violated in 0 structures by 0.00 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.76: HD3 PRO 109 + QD1 LEU 93 OK 76 87 90 97 2.7-4.2 2.3/3270=73, 3276/2.1=68...(6) Violated in 2 structures by 0.01 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.64: HD3 PRO 109 + QD2 LEU 93 OK 64 71 93 98 3.0-4.2 2.3/3266=78, 3275/2.1=72...(6) Violated in 2 structures by 0.01 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.41 A increased from 5.10 A): 0 out of 4 assignments used, quality = 0.00: HA PHE 92 - HB2 LEU 93 poor 17 63 28 - 5.5-5.8 HA GLU 90 - HB2 LEU 93 lone 1 89 95 1 3.6-5.6 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 9.0-11.7 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 1 out of 10 assignments used, quality = 0.51: HA ALA 115 + QD2 LEU 93 OK 51 76 100 67 2.7-3.7 2.1/3253=34...(4) HA LEU 89 - QD2 LEU 93 far 0 73 0 - 4.4-6.4 HA GLN 105 - QD2 LEU 93 far 0 93 0 - 4.4-5.3 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 4.9-6.4 HA PRO 112 - QD2 LEU 93 far 0 83 0 - 4.9-6.0 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 6.4-8.2 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.9-7.8 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 7.0-8.3 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 7.2-14.4 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 7.7-9.1 Violated in 2 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 10 assignments used, quality = 0.75: HA GLN 105 + QD1 LEU 93 OK 75 100 100 75 2.6-3.7 2.9/3301=37, ~3295=23...(6) HA GLN 91 - QD1 LEU 93 far 0 100 0 - 4.1-5.8 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.7-6.5 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 5.9-7.0 HA PRO 112 - QD1 LEU 93 far 0 99 0 - 6.4-7.8 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 7.6-15.1 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 7.9-9.5 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 8.2-9.2 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 8.3-10.4 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 3.0-3.7 4.5=96, 1178/1.8=82...(8) H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.9-7.4 H ALA 117 - HB2 LEU 93 far 0 95 0 - 9.2-10.6 H ALA 61 - HB2 LEU 93 far 0 90 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.7 4.0=100 H LEU 62 - HB2 LEU 93 far 0 93 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 3.1-3.6 765=98, 767/3.2=60...(11) H LEU 62 - HB3 LEU 393 far 0 78 0 - 10.0-12.3 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 3.1-4.2 1178=97, 1176/1.8=91...(7) H ALA 117 - HB3 LEU 93 far 0 81 0 - 9.0-10.6 H ALA 61 - HB3 LEU 393 far 0 99 0 - 9.6-12.3 H ALA 61 - HB3 LEU 93 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.77: QD PHE 92 + HG LEU 93 OK 77 83 93 100 1.9-4.8 3289/2.1=85, 3296/2.1=66...(10) H LEU 96 - HG LEU 93 far 0 100 0 - 5.5-7.6 HE22 GLN 59 - HG LEU 393 far 0 73 0 - 7.1-10.6 Violated in 1 structures by 0.01 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.42 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.96: H LEU 93 + HG LEU 93 OK 96 99 98 100 1.8-4.5 767/2.1=90, 766/2.1=80...(11) H LEU 62 - HG LEU 393 far 0 78 0 - 9.0-12.0 H LEU 62 - HG LEU 93 far 0 78 0 - 9.4-12.6 Violated in 4 structures by 0.01 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 5.29 A increased from 4.70 A): 2 out of 5 assignments used, quality = 0.94: H VAL 77 + QG PRO 75 OK 80 90 100 89 5.0-5.2 294/4.7=68, 304/2.2=66 H GLY 94 + HG LEU 93 OK 67 73 93 100 4.2-5.4 3.6/389=82, 1176/3.0=73...(8) H ALA 61 - HG LEU 393 far 0 95 0 - 9.6-11.8 H ARG 123 - HG LEU 93 far 0 95 0 - 9.7-12.5 H ALA 61 - HG LEU 93 far 0 95 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 - QD1 LEU 93 far 0 57 0 - 5.3-7.0 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 8.2-9.3 Violated in 20 structures by 2.04 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.7-7.5 HA LEU 96 - QD2 LEU 93 far 0 83 0 - 7.2-8.1 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 8.4-10.5 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 8.5-9.4 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 9.6-11.3 Violated in 20 structures by 1.79 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 93 OK 95 96 100 100 1.8-3.1 149=70, 2.2/3290=58...(10) H LEU 96 - QD2 LEU 93 far 0 100 0 - 5.6-6.3 HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 6.8-8.3 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 7.8-9.2 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 2.0-3.6 2.2/3289=82, 165/3318=68...(9) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.3-8.5 QE PHE 92 - QD2 LEU 393 far 0 100 0 - 9.2-10.7 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.50 A increased from 5.25 A): 1 out of 7 assignments used, quality = 0.77: H ALA 95 + QD2 LEU 93 OK 77 78 100 98 4.7-5.4 439/3294=71, 431/1180=64...(4) HE21 GLN 101 - QD2 LEU 93 far 0 92 0 - 5.7-6.9 H LEU 122 - QD2 LEU 93 far 0 98 0 - 6.2-7.8 HE21 GLN 59 - QD2 LEU 393 far 0 87 0 - 6.9-8.7 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 7.0-8.8 H GLY 57 - QD2 LEU 393 far 0 83 0 - 8.9-9.9 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 5.01 A increased from 4.72 A): 1 out of 5 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.2-5.0 1180=98, 3.6/881=87...(11) H ALA 117 - QD2 LEU 93 far 0 81 0 - 5.4-6.1 H ALA 61 - QD2 LEU 393 far 0 99 0 - 7.5-8.8 H ARG 123 - QD2 LEU 93 far 0 76 0 - 7.7-9.4 H ALA 61 - QD2 LEU 93 far 0 99 0 - 8.6-9.9 Violated in 1 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 5.50 A increased from 4.70 A): 2 out of 4 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 93 OK 96 97 100 99 4.5-5.4 3.0/3278=95...(4) H VAL 104 + QD2 LEU 93 OK 72 99 75 98 4.4-5.9 3299/2.1=76...(3) H GLY 121 - QD2 LEU 93 far 0 99 0 - 6.4-7.8 H GLY 128 - QD2 LEU 93 far 0 87 0 - 8.2-14.7 Violated in 0 structures by 0.00 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.0-3.5 767=85, 3.0/881=74...(12) H LEU 62 - QD2 LEU 393 far 0 93 0 - 7.4-8.7 H LEU 62 - QD2 LEU 93 far 0 93 0 - 8.4-10.0 H GLN 64 - QD2 LEU 393 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.50 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.90: H GLN 105 + QD2 LEU 93 OK 90 98 95 97 4.8-5.6 3301/2.1=69, ~3279=69...(5) H GLU 60 - QD2 LEU 393 far 0 97 0 - 5.7-7.2 Violated in 1 structures by 0.01 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.88: QD PHE 92 + QD1 LEU 93 OK 88 96 93 100 3.6-5.1 149/2.1=95, 3284/2.1=78...(9) H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.2-7.0 HE22 GLN 59 - QD1 LEU 393 far 0 90 0 - 7.7-10.0 Violated in 1 structures by 0.01 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 2.2-3.5 1224=88, 1.7/1230=81...(8) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.19 A increased from 4.62 A): 1 out of 5 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.5-5.1 1176/3.2=89, 1179=87...(9) H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.5-8.3 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.1-10.4 H ALA 61 - QD1 LEU 93 far 0 99 0 - 9.7-11.2 H ALA 61 - QD1 LEU 393 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.50 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.66: H VAL 104 + QD1 LEU 93 OK 66 90 98 75 4.0-5.5 4.6/3301=59, 3293/2.1=33 H ALA 115 - QD1 LEU 93 far 0 100 0 - 5.9-7.1 H GLY 128 - QD1 LEU 93 far 0 97 0 - 7.9-15.8 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.0-9.2 Violated in 1 structures by 0.01 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.0-4.1 766=96, 767/2.1=87...(12) H LEU 62 - QD1 LEU 93 far 0 93 0 - 9.5-11.4 H LEU 62 - QD1 LEU 393 far 0 93 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.70: H GLN 105 + QD1 LEU 93 OK 70 71 100 99 3.0-4.6 2.9/3279=89, 3295/2.1=55...(7) H GLU 60 - QD1 LEU 393 far 0 68 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.95: HE22 GLN 101 + HA2 GLY 94 OK 95 99 100 96 3.4-3.8 ~455=72, 456/1.8=49...(5) HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.1-3.4 3.5=100 HE21 GLN 101 - HA2 GLY 94 far 0 99 0 - 4.6-4.9 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 6.4-9.2 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 8.4-10.4 HE21 GLN 59 - HA2 GLY 94 far 0 97 0 - 8.8-11.6 H PHE 47 - HA2 GLY 94 far 0 78 0 - 9.1-9.6 H GLY 57 - HA2 GLY 94 far 0 96 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 H ALA 61 - HA2 GLY 94 far 0 99 0 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.26 A increased from 4.95 A): 1 out of 3 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 4.9-5.1 422/2.9=95, 439/3.5=75...(6) H LEU 62 - HA2 GLY 94 far 0 78 0 - 6.5-9.1 H GLN 64 - HA2 GLY 94 far 0 95 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 101 + HA3 GLY 94 OK 97 99 100 98 1.9-2.3 1.7/455=88, 456=47...(5) HE22 GLN 105 - HA3 GLY 94 far 0 71 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 7 assignments used, quality = 1.00: HE21 GLN 101 + HA3 GLY 94 OK 98 99 100 99 2.9-3.2 455=90, 1.7/3306=53...(7) H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.2-3.4 3.5=100 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 7.6-10.2 HE21 GLN 64 - HA3 GLY 94 far 0 73 0 - 9.6-11.8 H PHE 47 - HA3 GLY 94 far 0 78 0 - 9.6-10.4 HE21 GLN 59 - HA3 GLY 94 far 0 97 0 - 9.6-12.0 H GLY 57 - HA3 GLY 94 far 0 96 0 - 10.0-12.1 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 2.8-2.9 2.9=100 H ALA 61 - HA3 GLY 94 far 0 100 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 5.1-5.4 422/2.9=98, 439/3.5=80...(5) H LEU 62 - HA3 GLY 94 far 0 78 0 - 8.1-10.5 H GLN 64 - HA3 GLY 94 far 0 95 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 4.18 A increased from 3.71 A): 2 out of 7 assignments used, quality = 0.98: HG LEU 96 + QB ALA 95 OK 97 99 100 98 2.7-4.2 2.1/3311=69, 1185/3.7=54...(8) QB ALA 61 + QB ALA 95 OK 34 65 100 52 2.8-4.0 1667/1723=31...(5) QB ALA 61 - QB ALA 395 far 0 65 0 - 4.9-6.0 HG LEU 96 - QB ALA 395 far 0 99 0 - 6.2-9.8 HG2 GLN 91 - QB ALA 95 far 0 63 0 - 7.8-8.5 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 9.0-10.5 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 1.7-2.6 3347/3.7=58, 2.1/3310=56...(13) QD2 LEU 96 - QB ALA 395 far 5 100 5 - 4.4-6.5 Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 2.3-3.0 4.1=83, 3347/3.0=55...(15) QD2 LEU 96 - HA LEU 396 far 0 99 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 0 99 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 5.14 A increased from 4.57 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 100 100 100 100 4.3-4.9 4090/1.8=94, 4092/3.2=77...(13) HB3 PRO 58 - HB3 LEU 96 far 0 65 0 - 5.3-5.9 HB2 GLN 101 - HB3 LEU 96 far 0 98 0 - 5.4-5.9 HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.5-5.8 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.1-7.2 HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 2 out of 6 assignments used, quality = 0.92: QG2 ILE 100 + QD1 LEU 96 OK 76 90 85 99 1.8-3.2 1609=84, 3465/2.1=46...(20) HB3 LEU 96 + QD1 LEU 96 OK 66 100 70 94 2.7-3.2 3.2=72, 1743/2.1=31...(12) QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 4.0-5.0 QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 5.6-6.3 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 6.6-7.2 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.21: QD2 LEU 93 + QD1 LEU 96 OK 21 100 23 92 2.6-3.9 881/3332=39, 3.2/3320=31...(11) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 8.8-10.6 Violated in 17 structures by 0.36 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.7-2.0 3951=99, 3949/2.1=67...(12) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 9.5-11.0 QG1 VAL 119 - QD1 LEU 396 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.59: HB3 LEU 93 + QD1 LEU 96 OK 59 65 90 100 2.3-4.7 3.2/3318=76, 3.0/3332=73...(9) QB ALA 115 - QD1 LEU 96 far 0 98 0 - 5.3-6.1 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 8.5-10.1 HG LEU 62 - QD1 LEU 96 far 0 100 0 - 9.3-12.2 Violated in 3 structures by 0.04 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.3 3.2=100 HG12 ILE 100 - QD1 LEU 96 far 0 63 0 - 4.4-5.4 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.0-7.4 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 7.3-8.0 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.5-8.1 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.6-7.0 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.8-7.1 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 7.5-8.4 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 8.7-9.4 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 2 out of 6 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.8-2.5 1.8/3503=62, 4092=54...(17) HB2 GLN 101 + QD1 LEU 96 OK 56 98 58 100 3.5-3.9 3.0/3331=57, 3506=51...(19) HB3 PRO 58 - QD1 LEU 96 far 0 65 0 - 4.7-6.2 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.2-7.4 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.6-6.9 HB3 PRO 58 - QD1 LEU 396 far 0 65 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.0-3.5 3503=92, 3504/3591=70...(15) HB2 PRO 58 - QD1 LEU 96 far 0 71 0 - 4.5-6.1 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.3-6.2 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 6.3-8.2 HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 6.6-8.3 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.9-4.3 3376=92, 3327/2.1=91...(19) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 5.9-8.1 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 6.2-7.9 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 3.1-3.2 3.2=100 HG12 ILE 100 - QD2 LEU 96 far 0 63 0 - 4.8-5.3 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 6.9-7.7 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 7.4-8.5 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.6-8.3 HB2 LEU 96 - QD2 LEU 396 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 3.7-3.9 3414=89, 2728/3472=63...(18) HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 6.9-8.0 QD ARG 103 - QD2 LEU 96 far 0 97 0 - 7.5-9.2 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.9-12.4 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 9.3-9.7 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 1 out of 4 assignments used, quality = 0.95: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.4-2.7 3.0=100 HG12 ILE 100 - HG LEU 96 far 0 83 0 - 4.7-6.6 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.3-10.3 QB ALA 63 - HG LEU 396 far 0 99 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 73 73 100 100 1.9-4.0 1609/2.1=71, 3465/2.1=68...(14) QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.8-7.6 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 7.8-8.9 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 8.6-9.9 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 9.5-12.2 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 3 assignments used, quality = 0.66: HA LEU 93 + HG LEU 96 OK 66 98 68 99 3.4-6.4 3332/2.1=88, 3260/2.1=60...(9) HA3 GLY 94 - HG LEU 96 far 0 65 0 - 4.6-6.9 HA2 GLY 94 - HG LEU 96 far 0 100 0 - 5.4-8.0 Violated in 7 structures by 0.46 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.6-3.2 3500=90, 2.9/1140=44...(21) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.92: HA LEU 93 + QD1 LEU 96 OK 92 100 93 100 2.6-3.5 3261=76, 881/3318=53...(13) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 4.7-6.3 Violated in 1 structures by 0.01 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.47 A increased from 5.15 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 99 - HB3 LEU 96 lone 8 57 83 18 4.8-6.5 3337/1.8=17 HG2 GLN 101 - HB3 LEU 96 far 0 99 0 - 5.8-6.6 HB2 PRO 58 - HB3 LEU 96 far 0 71 0 - 5.8-6.6 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 6.9-10.0 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-2.1 4.6=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.9-10.1 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.50 A increased from 5.15 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 - HB3 LEU 96 far 5 98 5 - 5.6-5.9 Violated in 20 structures by 0.21 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 5 assignments used, quality = 0.90: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.0-3.4 4.6=100 HD3 PRO 58 + HB3 LEU 396 OK 67 76 90 98 3.3-6.0 1751/3.2=75, 8242=73...(7) HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 6.6-6.8 HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 7.7-9.5 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.91 A increased from 4.62 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 4.2-5.0 3503/3.2=78, 1.8/4090=78...(14) QG GLU 99 + HB2 LEU 96 OK 22 57 58 67 4.7-6.3 3333/1.8=67 HB2 PRO 58 - HB2 LEU 96 far 0 71 0 - 6.7-7.2 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 8.0-11.2 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 2.4-2.7 4.6=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 4.0-4.3 3509=97, 3331/3.2=79...(20) Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 5.50 A increased from 4.70 A): 1 out of 3 assignments used, quality = 0.69: HA3 GLY 94 + HB2 LEU 96 OK 69 100 70 99 5.5-5.7 455/1198=72, 461/4.1=47...(9) HA2 GLY 94 - HB2 LEU 96 far 0 65 0 - 6.8-7.1 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 8.1-9.1 Violated in 17 structures by 0.06 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.4 3.8=100 HD3 PRO 58 - HA LEU 396 far 5 90 5 - 3.8-5.5 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 5.6-5.9 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.5-2.7 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.5-11.9 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 = 0.75: QB TYR 52 + HA LEU 96 OK 75 87 100 87 3.2-4.4 3382/3.8=50, ~249=49...(4) QB TYR 52 - HA LEU 396 far 0 87 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.99: HG2 PRO 97 + HA LEU 96 OK 98 100 100 98 4.6-4.7 2.3/3383=90, 3411/4.1=45...(6) HG2 PRO 58 + HA LEU 396 OK 57 76 90 83 4.0-7.6 ~8242=43, ~2165=41...(4) HG2 PRO 58 - HA LEU 96 far 8 76 10 - 4.2-5.7 QG GLU 54 - HA LEU 396 lone 6 83 53 13 4.2-7.5 3380/3.8=9, 2188/3.8=5 HB VAL 119 - HA LEU 96 far 0 93 0 - 5.9-8.5 QG GLU 54 - HA LEU 96 far 0 83 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.88: HB3 PRO 58 + HA LEU 96 OK 88 96 100 92 3.7-4.1 1747/3312=60...(5) HG3 GLN 101 - HA LEU 96 far 0 97 0 - 4.8-5.4 HB3 PRO 97 - HA LEU 96 far 0 63 0 - 4.9-4.9 HB2 GLN 101 - HA LEU 96 far 0 99 0 - 6.0-6.3 HB3 PRO 58 - HA LEU 396 far 0 96 0 - 6.3-9.3 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 3.3-3.9 240=66, 3485/3472=60...(13) QE TYR 52 + QD2 LEU 396 OK 76 100 90 85 4.0-4.4 2.2/8339=37, 240=33...(9) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.97 A increased from 3.53 A): 1 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.3-3.8 1189=98, 1188/2.1=75...(16) QD PHE 92 - QD2 LEU 96 far 0 95 0 - 5.0-5.5 HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 5.3-7.3 HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 6.3-7.5 H LEU 96 - QD2 LEU 396 far 0 100 0 - 7.9-9.7 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - QD2 LEU 396 far 0 73 0 - 9.0-9.6 Violated in 20 structures by 5.40 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.52 A increased from 4.26 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 4.1-4.4 167=94, 165/2.1=84...(11) QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.9-6.9 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.2-7.5 QE PHE 92 - QD2 LEU 396 far 0 100 0 - 8.1-9.2 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 9 assignments used, quality = 0.99: H ALA 95 + QD2 LEU 96 OK 95 95 100 100 3.3-4.3 1112=94, 1113/2.1=78...(9) H GLY 57 + QD2 LEU 396 OK 77 97 100 79 3.1-4.5 4.8/1751=60, 400/8329=23...(5) HE21 GLN 101 - QD2 LEU 96 far 0 99 0 - 5.1-5.7 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 5.9-7.8 HE21 GLN 59 - QD2 LEU 396 far 0 98 0 - 6.2-8.2 H LEU 122 - QD2 LEU 96 far 0 87 0 - 7.0-7.8 H ALA 95 - QD2 LEU 396 far 0 95 0 - 7.5-9.7 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 7.9-8.4 H GLY 57 - QD2 LEU 96 far 0 97 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.97: H VAL 119 + QD2 LEU 96 OK 97 99 98 100 4.6-5.4 3969/3949=98, 1315=98...(9) H GLN 91 - QD2 LEU 96 far 0 99 0 - 9.9-10.6 Violated in 2 structures by 0.01 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 2 out of 4 assignments used, quality = 0.99: H GLN 59 + QD2 LEU 396 OK 98 100 100 98 2.2-3.9 834/1751=74, 841/1753=66...(7) H GLN 101 + QD2 LEU 96 OK 47 99 48 100 5.2-5.6 1140/2.1=92, 1137/3.2=88...(16) H GLN 59 - QD2 LEU 96 far 0 100 0 - 5.7-6.7 H ALA 116 - QD2 LEU 96 far 0 92 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.93 A increased from 3.70 A): 1 out of 7 assignments used, quality = 0.96: H LEU 96 + QD1 LEU 96 OK 96 96 100 100 1.8-3.8 1188=96, 1189/2.1=70...(17) QD PHE 92 - QD1 LEU 96 far 2 100 3 - 4.0-4.8 HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 6.2-8.1 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.8-8.1 H PHE 50 - QD1 LEU 96 far 0 63 0 - 7.6-9.2 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 7.7-8.7 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 3.5-4.1 165=96, 163/3951=70...(11) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 5.8-7.4 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 9.0-9.3 QE PHE 92 - QD1 LEU 396 far 0 97 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 8 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 3.0-4.2 1201=94, 1198/3.2=70...(17) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 2.6-4.3 1113=80, 445/1188=79...(11) H GLY 57 - QD1 LEU 396 far 0 100 0 - 5.1-6.5 H LEU 122 - QD1 LEU 96 far 0 68 0 - 5.9-7.2 HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 7.1-8.9 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 7.4-9.0 H GLY 57 - QD1 LEU 96 far 0 100 0 - 9.6-10.7 H ALA 95 - QD1 LEU 396 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 5.23 A increased from 4.92 A): 1 out of 4 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 4.5-5.2 3.3/3591=95, 725=80...(7) H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.2-7.5 H ALA 115 - QD1 LEU 96 far 0 100 0 - 8.3-9.1 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.2-15.8 Violated in 2 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.50 A increased from 5.02 A): 1 out of 4 assignments used, quality = 0.83: H LEU 93 + QD1 LEU 96 OK 83 97 85 100 4.8-5.7 3.0/3332=98, 767/3318=88...(11) H LEU 62 - QD1 LEU 396 far 0 100 0 - 8.1-9.2 H LEU 62 - QD1 LEU 96 far 0 100 0 - 8.9-10.3 H GLN 64 - QD1 LEU 396 far 0 100 0 - 9.6-10.3 Violated in 6 structures by 0.02 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 2 out of 4 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.9-3.7 1140=99, 2.9/3331=84...(22) H GLN 59 + QD1 LEU 396 OK 25 100 28 91 4.5-5.5 841/1754=49, 3352/2.1=43...(6) H ALA 116 - QD1 LEU 96 far 0 92 0 - 7.0-7.8 H GLN 59 - QD1 LEU 96 far 0 100 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 0 out of 3 assignments used, quality = 0.00: H GLU 60 - QD1 LEU 396 lone 12 97 93 14 4.8-5.6 4.6/3358=13 H GLN 105 - QD1 LEU 96 far 5 98 5 - 5.6-6.2 H GLU 60 - QD1 LEU 96 far 0 97 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.07 A increased from 3.83 A): 1 out of 6 assignments used, quality = 0.96: H LEU 96 + HG LEU 96 OK 96 96 100 100 2.4-3.9 1185=96, 1188/2.1=74...(12) QD PHE 92 - HG LEU 96 far 0 100 0 - 5.3-7.2 HE22 GLN 59 - HG LEU 396 far 0 98 0 - 5.6-10.4 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 8.4-11.0 H PHE 50 - HG LEU 96 far 0 63 0 - 8.5-11.6 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.50 A increased from 4.98 A): 2 out of 6 assignments used, quality = 0.93: H ALA 95 + HG LEU 96 OK 78 95 83 100 3.2-5.7 1113/2.1=89, 1112/2.1=86...(7) HE21 GLN 101 + HG LEU 96 OK 70 99 70 100 3.9-5.8 1201/2.1=89, 1198/3.0=87...(8) H GLY 57 - HG LEU 396 far 7 97 8 - 5.0-7.8 HE21 GLN 59 - HG LEU 396 far 0 98 0 - 7.1-11.3 H LEU 122 - HG LEU 96 far 0 87 0 - 7.5-9.9 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.7-4.0 4.1=100 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 8.1-8.6 HE22 GLN 59 - HB3 LEU 396 far 0 89 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 3.1-3.4 4.1=100 QD PHE 92 - HB2 LEU 96 far 0 95 0 - 7.4-8.1 HE22 GLN 59 - HB2 LEU 396 far 0 89 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 3.1-3.9 1198=93, 1201/3.2=70...(14) H ALA 95 - HB2 LEU 96 far 0 100 0 - 5.4-5.7 H GLY 57 - HB2 LEU 396 far 0 100 0 - 6.7-7.9 H LEU 122 - HB2 LEU 96 far 0 68 0 - 9.3-9.8 HE21 GLN 59 - HB2 LEU 396 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.9-3.1 2.9/3509=84, 1140/3.2=80...(15) H GLN 59 - HB2 LEU 396 far 0 90 0 - 6.2-8.3 H GLN 59 - HB2 LEU 96 far 0 90 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-2.9 3.0=100 HE22 GLN 59 - HA LEU 396 far 0 89 0 - 7.5-10.0 QD PHE 92 - HA LEU 96 far 0 95 0 - 8.3-8.8 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.50 A increased from 5.32 A): 1 out of 3 assignments used, quality = 0.27: H GLN 101 + HA LEU 96 OK 27 89 30 100 5.6-5.7 1137/3.0=84, 1140/4.1=66...(7) H GLN 59 - HA LEU 396 far 4 73 5 - 5.3-7.0 H GLN 59 - HA LEU 96 far 0 73 0 - 7.4-8.0 Violated in 20 structures by 0.11 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H GLY 94 - HA LEU 96 far 0 100 0 - 7.4-7.5 H ALA 61 - HA LEU 96 far 0 98 0 - 8.4-9.6 H ALA 61 - HA LEU 396 far 0 98 0 - 9.6-11.0 Violated in 20 structures by 1.55 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H ALA 102 - HA LEU 96 far 0 65 0 - 8.1-8.3 H LEU 93 - HA LEU 96 far 0 71 0 - 9.0-9.5 Violated in 20 structures by 2.17 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HB2 PHE 50 - HB3 PRO 97 far 0 63 0 - 9.1-10.1 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 9.2-12.6 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 3 assignments used, quality = 0.99: HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 99 1.8-2.1 3.0/3383=52, 4.6=48...(16) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.7-1.9 2728=73, 3385/2.3=66...(21) QG2 ILE 100 + HD3 PRO 97 OK 67 100 68 100 3.5-3.8 1614=78, 3.2/2728=55...(25) Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.7-4.1 2.1/2731=77, 3481=77...(23) Violated in 0 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.9-4.3 3325=100, 2.1/3327=93...(19) Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 2.2-2.7 2.1/2728=91, 3375/1.8=75...(22) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.4-2.7 4.6=84, 3.0/3383=72...(14) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 9.7-10.7 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 5 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 2.5-2.8 3459=92, 2.1/1614=79...(24) HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.7-9.3 HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 7.9-10.2 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 8.6-11.1 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.7-2.7 2.3=100 HB2 GLN 101 - HD3 PRO 97 far 0 63 0 - 5.4-5.7 HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 6.0-6.6 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 6.8-8.3 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.9-8.0 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 7.9-11.0 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HD3 PRO 397 poor 14 87 68 24 3.0-6.4 2190/228=9, 8117/2728=9...(4) HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 5.8-9.5 HB VAL 119 - HD3 PRO 97 far 0 96 0 - 6.0-9.0 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 6.5-7.8 QG GLU 54 - HD3 PRO 97 far 0 87 0 - 9.1-10.3 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 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.35: QB TYR 52 + HD3 PRO 97 OK 35 89 40 100 5.3-6.7 2.3/241=96, 4.0/228=74...(8) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 8.7-9.3 Violated in 18 structures by 0.27 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.5-2.7 3.8=99, 3312/3327=43...(9) Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.73: QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 2.7-3.3 2726=71, 2728/2.3=50...(20) HB3 LEU 96 - HG2 PRO 97 far 0 90 0 - 4.0-4.2 QG2 ILE 100 - HG2 PRO 97 far 0 100 0 - 4.5-4.7 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.9-2.2 2.1/2726=82, 3375/2.3=60...(20) HB2 LEU 96 + HG2 PRO 97 OK 31 65 48 98 3.9-4.2 3.2/3411=35, ~3383=34...(13) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 5 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.3-6.4 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 8.1-8.7 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 8.8-10.3 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 397 far 0 87 0 - 5.0-8.3 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 9.3-12.9 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 9.7-12.7 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 9.8-11.8 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 5 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 0 98 0 - 3.1-4.0 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.6-5.9 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 6.6-7.4 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 1 out of 5 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.7-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.1-4.3 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 8.9-9.5 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.7-10.5 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 2 assignments used, quality = 0.00: HB ILE 100 - HB2 PRO 97 far 0 87 0 - 5.0-5.5 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 8.2-11.1 Violated in 20 structures by 1.07 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 - HB2 PRO 97 far 0 93 0 - 8.6-9.0 Violated in 20 structures by 4.45 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 100 - HB2 PRO 97 far 0 100 0 - 5.8-6.2 Violated in 20 structures by 1.27 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 5.21 A increased from 4.17 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 4.6-5.1 2726/2.3=99, 2728/3.0=95...(18) QG2 ILE 100 - HB2 PRO 97 far 0 89 0 - 6.2-6.4 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.6-8.4 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 7.8-8.8 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.8-11.4 HB2 PHE 50 - HB2 PRO 97 far 0 63 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.86: HD3 PRO 98 + HB2 PRO 97 OK 86 90 100 96 3.0-3.1 3447/2.3=65, 4.2=63...(5) HD2 PRO 97 - HB2 PRO 97 far 0 100 0 - 3.9-3.9 HA GLU 54 - HB2 PRO 397 far 0 96 0 - 7.5-9.5 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 8.9-11.0 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 9.7-21.5 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 5 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 89 90 100 99 3.4-3.5 3398/1.8=76, 4.2=69...(5) HA GLU 54 - HB3 PRO 397 far 0 96 0 - 7.0-8.9 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 8.3-10.0 HA GLU 54 - HB3 PRO 97 far 0 96 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 - HG3 PRO 98 far 0 99 0 - 4.1-4.3 Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.9-8.0 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 8.5-11.5 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 97 - HG3 PRO 98 far 0 98 0 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.5-4.7 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 5.0-6.9 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.4-5.5 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.7-7.9 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 7.0-8.1 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 7.1-9.2 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.7-7.8 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.5-9.9 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 8.7-21.2 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 8.8-18.9 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.43 A increased from 3.22 A): 2 out of 11 assignments used, quality = 0.84: QD1 ILE 100 + HG3 PRO 97 OK 68 73 93 100 2.8-3.5 3385/1.8=68, 2728/2.3=47...(18) QD1 LEU 118 + HG2 PRO 109 OK 51 61 85 98 3.2-3.6 3685/2.3=58, 3681/1.8=44...(12) HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.5-4.8 QD2 LEU 118 - HG2 PRO 109 far 0 95 0 - 5.0-5.8 QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 5.4-5.6 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 7.6-8.7 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 7.7-8.6 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 8.2-8.5 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.9-9.1 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 9.3-9.5 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 3.0-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.1-5.2 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 5.4-7.6 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 7.1-9.6 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.2-8.6 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 8.2-19.9 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 96 - HG2 PRO 97 far 0 100 0 - 4.6-4.7 HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 7.6-10.2 HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 9.3-10.5 Violated in 20 structures by 0.89 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.50 A increased from 5.09 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 96 - HG3 PRO 97 far 0 99 0 - 5.8-6.0 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 9.8-10.0 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 9.8-10.5 Violated in 20 structures by 0.34 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.50 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.37: QD2 LEU 96 + HG2 PRO 97 OK 37 99 38 100 5.5-5.8 3327/2.3=97...(13) Violated in 20 structures by 0.16 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 7 assignments used, quality = 0.97: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.9-3.1 2731=80, 2728/1.8=73...(21) HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 99 3.0-3.4 4.6=51, 3.2/3413=38...(17) QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 5.0-5.3 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 7.2-8.1 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 7.6-8.3 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.6-8.3 QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.67 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.1-4.5 3327/1.8=92...(18) QD2 LEU 96 - HD2 PRO 397 far 0 99 0 - 8.7-9.6 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 3.7-3.9 3327=100, 3472/2728=65...(18) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.50 A increased from 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 5.0-5.3 2.1/3413=93, 3325/1.8=90...(16) Violated in 0 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.6-3.7 3418/2.3=83, 240/3.0=82...(8) H ARG 103 - HB2 PRO 97 far 0 93 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.99: H ILE 100 + HG3 PRO 97 OK 99 100 100 100 4.0-4.2 240/2.3=86, 246/2.3=75...(6) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.5-6.7 H ARG 103 - HG3 PRO 97 far 0 99 0 - 9.1-9.9 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.5-10.4 QE PHE 47 - HG2 PRO 109 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.3-2.4 3418/1.8=93, 240/2.3=91...(7) H ARG 103 - HG2 PRO 97 far 0 93 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 2.9-3.8 49/1.8=96, 2.2/241=94...(13) QE TYR 52 - HD3 PRO 397 far 0 96 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 3.5-4.7 241=91, 2.2/228=81...(12) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 7.0-7.6 Violated in 1 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.7-4.8 4.8=100 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 9.7-10.1 HE22 GLN 59 - HD3 PRO 397 far 0 100 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 1.8-2.9 49=86, 228/1.8=79...(13) QE TYR 52 - HD2 PRO 397 far 0 87 0 - 5.2-6.1 Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 2.4-3.6 2.2/49=98, 3421/1.8=79...(12) QD TYR 52 - HD2 PRO 397 far 0 81 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.9-5.1 4.8=100 HE22 GLN 59 - HD2 PRO 397 far 0 95 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.50 A increased from 5.07 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 101 - HD2 PRO 97 far 2 99 3 - 5.6-5.7 H GLY 57 - HD2 PRO 397 far 0 96 0 - 7.3-8.3 H ALA 95 - HD2 PRO 97 far 0 93 0 - 7.5-7.7 H GLY 57 - HD2 PRO 97 far 0 96 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 52 + HG2 PRO 97 OK 89 99 90 100 4.6-5.6 49/2.3=99, 228/2.3=88...(10) QE TYR 52 - HG2 PRO 397 far 0 99 0 - 7.5-8.1 Violated in 2 structures by 0.06 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 - HG2 PRO 97 far 0 92 0 - 6.5-6.5 Violated in 20 structures by 1.70 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.35 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.76: QD TYR 52 + HG3 PRO 97 OK 76 85 90 100 4.5-5.8 3426/2.3=86, 3421/2.3=86...(10) QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.2-9.9 QD TYR 52 - HG3 PRO 397 far 0 85 0 - 8.4-9.0 Violated in 2 structures by 0.04 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 5.50 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.51: HA GLN 101 + HA PRO 98 OK 51 89 58 100 5.5-5.7 2.9/469=93, 3.6/3437=75...(6) Violated in 20 structures by 0.10 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.9=98, 3447/3.6=79...(5) Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.95: H ILE 100 + HA PRO 98 OK 95 99 100 97 4.5-4.6 454/469=80, 224/3.6=75 H ARG 103 - HA PRO 98 far 0 95 0 - 6.0-6.9 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 2 assignments used, quality = 0.99: HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 3.6-4.5 476=99, 1.7/478=77...(5) H ALA 95 - HA PRO 98 far 0 92 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.91: H ALA 102 + HA PRO 98 OK 91 93 100 98 3.3-4.0 467/469=69, 3.0/3448=64...(5) H GLY 106 - HA PRO 98 far 0 60 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.7-3.9 469=100, 454/3435=47...(9) Violated in 0 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 3.6-3.7 4.3=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 4.3-4.4 4.3=100 H GLU 99 - HB VAL 104 far 0 65 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.44: H ARG 103 + HB VAL 104 OK 44 65 68 100 4.3-6.0 3583/1.9=95, 486/3.9=91...(7) H ILE 100 - HB3 PRO 98 far 0 99 0 - 6.2-6.3 H ILE 100 - HB VAL 104 far 0 71 0 - 6.5-9.4 H ARG 103 - HB3 PRO 98 far 0 95 0 - 8.0-9.0 Violated in 7 structures by 0.16 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 - HB2 PRO 98 far 0 73 0 - 9.4-9.7 Violated in 20 structures by 4.61 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.91: H GLU 99 + HD2 PRO 98 OK 91 95 100 96 2.7-2.8 465/1.8=86, 1190/3.8=74 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 100 3.9-3.9 465=94, 3444/1.8=85, 1190/3.8=76 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 97 + HD2 PRO 98 OK 97 100 100 97 2.7-2.8 3447/1.8=71, 3.8=68...(7) Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 97 + HD3 PRO 98 OK 98 100 100 98 2.5-2.5 3446/1.8=69, 3.8=65...(7) Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 102 + HA PRO 98 OK 98 100 100 98 3.8-4.6 1796/2.3=75, 3.0/3437=67...(4) QB ALA 55 - HA PRO 398 far 0 98 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 3 assignments used, quality = 0.00: QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.5-6.8 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 6.7-7.8 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 7.3-7.4 Violated in 20 structures by 1.17 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.9-3.0 243=88, 3453/2.1=76...(8) H ARG 103 - QG GLU 99 far 0 87 0 - 5.3-6.8 H GLU 67 - HG3 GLU 60 far 0 81 0 - 8.3-9.3 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.8-3.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.8 3.4=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: H ILE 100 + QB GLU 99 OK 99 100 100 100 2.6-3.3 4.0=87, 243/2.1=76...(5) H ARG 103 - QB GLU 99 far 0 99 0 - 5.8-6.7 H GLU 67 - HB2 GLU 413 far 0 38 0 - 7.2-8.2 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 7 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.4-6.3 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.5-6.8 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 6.4-7.9 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 7.8-9.4 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 7.8-8.4 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 0 out of 7 assignments used, quality = 0.00: HB2 ARG 103 - HA ILE 100 poor 12 60 20 - 3.8-5.0 HB VAL 104 - HA ILE 100 far 0 100 0 - 4.9-8.2 QB ARG 123 - HA ILE 100 far 0 99 0 - 5.7-7.7 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 6.4-6.5 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.6-8.7 HB2 GLU 53 - HA ILE 400 far 0 99 0 - 9.9-11.9 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 10.0-15.6 Violated in 16 structures by 0.30 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 4.38 A increased from 3.89 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLN 101 + HB ILE 100 OK 89 96 100 93 3.9-4.3 4105/1136=62...(6) HB2 GLN 101 + HB ILE 100 OK 86 90 100 95 4.2-4.4 4.1/1136=64...(6) QB GLU 99 - HB ILE 100 far 0 100 0 - 4.9-5.5 HB3 PRO 97 - HB ILE 100 far 0 99 0 - 5.6-6.0 QB GLU 54 - HB ILE 400 far 0 76 0 - 5.6-7.5 Violated in 0 structures by 0.00 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.6-4.7 3477/3.0=72, 1613/2.1=70...(6) QB GLN 107 - HB ILE 100 far 0 92 0 - 9.5-10.7 QG GLU 125 - HB ILE 100 far 0 97 0 - 9.7-14.6 Violated in 3 structures by 0.01 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + HB ILE 100 OK 97 99 98 100 5.0-5.5 3.0/3378=87, 3.0/3483=82...(20) Violated in 3 structures by 0.01 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 2.5-2.8 3378=100, 1614/2.1=80...(24) QD ARG 103 - HB ILE 100 far 0 96 0 - 5.7-8.2 HB2 PHE 50 - HB ILE 100 far 0 65 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 4.0-4.3 2.9/1136=98...(11) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.44 A increased from 4.58 A): 2 out of 2 assignments used, quality = 0.94: HD3 PRO 97 + HA ILE 100 OK 87 87 100 100 5.1-5.2 240/3.0=86, 3378/3.0=76...(14) QD ARG 103 + HA ILE 100 OK 53 97 55 99 3.2-5.8 2.5/3548=90, 2.5/3549=78...(5) Violated in 0 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 2.3-3.4 1609/2.1=98, 2.1/3464=71...(19) Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 3.6-4.1 3465/2.1=97, 3472/631=82...(17) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + QG2 ILE 100 OK 94 100 95 100 2.2-3.3 2.1/1609=72, 3472/3.2=44...(20) QD2 LEU 96 - QG2 ILE 400 far 0 100 0 - 9.2-10.1 Violated in 3 structures by 0.01 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.78: QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG12 ILE 100 far 0 100 0 - 3.2-3.2 HB3 LEU 96 - HG12 ILE 100 far 0 87 0 - 3.3-3.8 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 5.49 A increased from 4.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 4.4-5.4 1609/3.2=99, 3463/3.0=86...(17) Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 4.8-5.3 3472/2.1=100...(18) Violated in 5 structures by 0.01 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 1 assignment used, quality = 0.77: QD1 LEU 96 + HG13 ILE 100 OK 77 100 78 100 4.5-5.7 1609/3.2=99, 3463/3.0=86...(15) Violated in 7 structures by 0.06 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.50 A increased from 5.34 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HG13 ILE 100 OK 92 100 93 100 4.8-5.6 3472/2.1=100...(15) Violated in 7 structures by 0.02 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 ILE 100 OK 99 100 100 100 2.7-3.2 3465/3.2=52...(21) QD2 LEU 96 - QD1 ILE 400 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.62 A increased from 3.89 A): 1 out of 5 assignments used, quality = 0.97: QB GLU 99 + HG13 ILE 100 OK 97 97 100 100 4.0-4.5 3476/1.8=88, 2.1/3475=77...(8) HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 6.5-6.9 HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.7-6.9 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.9-7.3 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 2.6-3.1 3477/1.8=87, 2.1/3474=72...(6) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 8.7-14.5 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 4.09 A increased from 3.63 A): 1 out of 6 assignments used, quality = 0.88: QB GLU 99 + HG12 ILE 100 OK 88 89 100 99 3.2-4.1 2.1/2230=81, 3474/1.8=61...(7) HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 4.8-5.2 HB2 GLN 101 - HG12 ILE 100 far 0 99 0 - 5.6-6.1 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 6.1-6.6 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 8.4-9.2 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.88: QG GLU 99 + HG12 ILE 100 OK 88 89 100 100 1.9-3.1 2.1/3476=72, 3475/1.8=65...(7) Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 3.7-4.0 2728/2.1=97, 1614/3.2=78...(22) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: HD3 PRO 58 - HG13 ILE 400 far 0 63 0 - 6.6-9.6 HA VAL 104 - HG13 ILE 100 far 0 97 0 - 8.4-10.0 HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 9.8-10.4 Violated in 20 structures by 2.82 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.7-4.1 3375=98, 2731/2.1=80...(23) HA GLU 54 - HG12 ILE 400 poor 9 78 53 21 4.4-6.9 2731/2.1=10, ~8117=7, ~3876=4 HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 6.4-9.2 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 6.7-7.1 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 6.8-18.4 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 8.5-9.3 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.1-3.3 423=88, 2734/1.8=77...(18) Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.98: HD2 PRO 97 + HB ILE 100 OK 98 98 100 100 4.2-4.6 1.8/3378=87, 2731/631=68...(22) HA GLU 54 - HB ILE 400 far 0 78 0 - 5.2-7.8 HD3 PRO 58 - HB ILE 400 far 0 99 0 - 5.7-8.4 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 6.9-7.2 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 6.9-7.4 HA VAL 104 - HB ILE 100 far 0 96 0 - 7.6-8.7 QA GLY 128 - HB ILE 100 far 0 60 0 - 8.5-17.3 Violated in 0 structures by 0.00 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: HA ARG 123 - QD1 ILE 100 far 0 89 0 - 5.8-7.4 HB THR 56 - QD1 ILE 400 far 0 85 0 - 6.0-6.8 HA LEU 122 - QD1 ILE 100 far 0 100 0 - 8.2-9.0 Violated in 20 structures by 1.12 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 52 + QD1 ILE 100 OK 98 100 100 98 3.3-3.7 237=66, 49/2731=56...(7) QE TYR 52 - QD1 ILE 400 far 0 100 0 - 4.4-4.9 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 5.07 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 4.4-5.1 2.2/3485=94, 241/2728=76...(5) QD TYR 52 - QD1 ILE 400 far 7 98 8 - 4.9-5.5 Violated in 2 structures by 0.01 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.50 A increased from 4.92 A): 1 out of 5 assignments used, quality = 0.94: H LEU 96 + QD1 ILE 100 OK 94 95 100 100 5.0-5.4 1189/3472=85...(5) QD PHE 92 - QD1 ILE 100 far 0 100 0 - 8.5-8.7 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 8.6-10.9 HE22 GLN 59 - QD1 ILE 400 far 0 99 0 - 8.9-11.0 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.6-3.8 237/2.1=87, 233/2.1=80...(19) H ARG 103 - QD1 ILE 100 far 0 98 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.75 A increased from 4.47 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 4.4-4.6 1136/631=87, 454/3488=78...(11) H GLN 59 - QD1 ILE 400 far 0 100 0 - 5.7-7.4 H GLN 59 - QD1 ILE 100 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 3.0-3.4 233=96, 237/1.8=87...(16) H ARG 103 - HG13 ILE 100 far 0 89 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 5.13 A increased from 4.82 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 4.7-4.9 1136/3.0=95, 454/233=92...(10) H GLN 59 - HG13 ILE 400 far 0 99 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.0-2.3 237=95, 233/1.8=77...(18) H ARG 103 - HG12 ILE 100 far 0 89 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 3.8-4.2 231/237=86, 1136/3.0=77...(10) H GLN 59 - HG12 ILE 400 far 0 81 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.4-2.6 1136=99, 1677/2.1=67...(12) H GLN 59 - HB ILE 400 far 0 93 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.5-2.7 4.1=70, 237/3.0=64...(20) H ARG 103 - HB ILE 100 far 0 98 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 - HA ILE 100 poor 18 98 23 82 3.7-4.1 3564/3548=35...(6) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.63: H ALA 102 + HA ILE 100 OK 63 81 100 78 3.9-4.7 457/3.6=67, 1211/3.2=19...(4) H GLY 106 - HA ILE 100 far 0 99 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 8.5-14.4 H GLN 59 - HA ILE 400 far 0 93 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 1 assignment used, quality = 0.00: H GLY 110 - QA GLY 128 far 0 100 0 - 8.9-19.8 Violated in 20 structures by 8.84 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 2.6-3.2 3331=100, 3591/3597=47...(21) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.97: QQG VAL 104 + HA GLN 101 OK 94 95 100 100 1.6-2.6 3597=61, 3504/656=44...(14) QG2 ILE 100 + HA GLN 101 OK 44 92 50 96 3.3-3.8 1609/3331=44...(15) QD1 LEU 122 - HA GLN 101 poor 15 90 45 38 3.1-3.8 3994/244=22, 726/738=14...(4) QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.4-5.5 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.50 A increased from 5.22 A): 1 out of 1 assignment used, quality = 0.70: QD2 LEU 96 + HA GLN 101 OK 70 97 73 100 5.3-5.7 2.1/3331=100, 1752=96...(18) Violated in 7 structures by 0.05 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 3.0-3.5 3324=81, 4092/1.8=64...(15) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 1 out of 11 assignments used, quality = 0.90: QQG VAL 104 + HG2 GLN 101 OK 90 94 100 95 1.8-2.8 3596=52, 3512/3511=43...(7) QQG VAL 104 - QG GLN 105 far 0 62 0 - 3.8-4.6 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 4.8-5.6 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 4.9-5.5 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.4-7.5 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 6.6-7.1 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.8-7.3 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 7.8-8.7 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 8.3-9.1 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 9.7-10.4 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.50 A increased from 5.36 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - HG2 GLN 101 far 10 100 10 - 5.4-5.9 QD2 LEU 96 - QG GLN 105 far 0 70 0 - 9.3-9.9 Violated in 18 structures by 0.18 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 3.5-3.9 3331/3.0=80, 3513/1.8=76...(19) Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 96 - HB2 GLN 101 far 0 90 0 - 5.9-6.2 Violated in 20 structures by 0.58 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 6 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.7-2.8 3.0=100 HB VAL 104 + HA GLN 101 OK 33 92 40 90 1.9-4.5 1.9/3597=47, 3598=30...(7) HB2 LEU 93 - HA GLN 101 far 0 83 0 - 4.6-7.0 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.0-6.8 HG LEU 118 - HA GLN 101 far 0 90 0 - 8.3-9.0 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 4.42 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 4.0-4.3 3339=76, 3.2/3331=73...(19) QG ARG 108 - HA GLN 101 far 0 97 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.4-2.4 3.0=97, 656/3.0=37...(9) QG GLN 105 - HB3 GLN 101 far 0 60 0 - 4.2-5.3 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 6.1-6.4 HG3 GLU 60 - HB3 GLU 425 far 0 58 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 1 out of 13 assignments used, quality = 0.69: QQG VAL 104 + HB3 GLN 101 OK 69 71 100 98 2.9-3.6 3517/1.8=54...(12) QD2 LEU 122 - HB3 GLU 125 far 0 36 0 - 4.3-7.0 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.3-6.0 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.4-5.9 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 5.7-10.4 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.8-8.2 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.5-7.7 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 6.7-9.3 HB3 LEU 96 - HB3 GLN 101 far 0 76 0 - 6.9-7.3 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 7.1-7.3 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 7.6-10.1 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 9.4-10.6 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 9.5-12.2 Violated in 1 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.3-4.6 3331/3.0=81, 4062/1.8=81...(16) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 96 - HB3 GLN 101 far 0 85 0 - 6.8-7.1 Violated in 20 structures by 1.45 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.25 A increased from 3.78 A): 1 out of 11 assignments used, quality = 0.71: QQG VAL 104 + HB2 GLN 101 OK 71 71 100 100 3.6-4.1 3512/1.8=91, 3504/3.0=71...(11) QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 4.6-5.2 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.4-6.1 HB3 LEU 96 - HB2 GLN 101 far 0 76 0 - 5.4-5.9 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 5.6-11.9 QD2 LEU 122 - HB2 GLU 125 far 0 44 0 - 5.7-7.8 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 5.8-6.1 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.2-7.3 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.3-9.0 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.1-10.0 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - HG2 GLN 101 far 0 100 0 - 6.9-7.5 HA PRO 97 - QG GLN 105 far 0 71 0 - 9.8-11.0 Violated in 20 structures by 2.66 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.50 A increased from 5.39 A): 1 out of 4 assignments used, quality = 0.22: H LEU 96 + HA GLN 101 OK 22 97 23 100 5.4-6.6 3353/3331=85...(9) HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.5-7.8 QD PHE 92 - HA GLN 101 far 0 99 0 - 6.9-7.8 H PHE 50 - HA GLN 101 far 0 60 0 - 9.7-11.2 Violated in 16 structures by 0.49 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.6-4.2 244=97, 230/3.6=75...(9) H ILE 100 - HA GLN 101 far 0 99 0 - 5.1-5.2 Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 4.4-4.6 475=100, 1197/3.0=88...(16) H ALA 95 - HA GLN 101 far 0 97 0 - 6.7-7.6 H LEU 122 - HA GLN 101 far 0 81 0 - 7.6-8.6 H GLY 57 - HA GLN 401 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.8-2.8 2.9=100 H GLN 59 - HA GLN 401 far 0 93 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.4-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 2.9-3.3 738=82, 3.3/3597=54...(10) H GLY 121 - HA GLN 101 far 0 90 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.45 A increased from 4.59 A): 1 out of 3 assignments used, quality = 0.98: H ARG 103 + HB3 GLN 101 OK 98 99 100 99 4.8-5.4 458/1214=89, 244/3.0=87 H ILE 100 - HB3 GLN 101 far 0 100 0 - 5.7-5.8 H ARG 103 - HB3 GLU 125 far 0 70 0 - 7.2-12.3 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.8-3.5 1214=97, 1213/1.8=93...(7) H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.6-7.2 H GLY 106 - HB3 GLU 125 far 0 53 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 3.4-3.4 1134/1.8=85, 4.1=77...(12) H GLY 127 - HB3 GLU 125 far 6 51 13 - 3.4-7.7 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.58 A increased from 4.07 A): 1 out of 3 assignments used, quality = 0.98: H ILE 100 + HB2 GLN 101 OK 98 100 100 98 4.2-4.4 454/1134=89, 4102/3.0=48...(4) H ARG 103 - HB2 GLN 101 far 0 99 0 - 5.0-5.7 H ARG 103 - HB2 GLU 125 far 0 82 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.8-3.3 1213=96, 1214/1.8=81...(6) H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.0-8.5 H GLY 106 - HB2 GLU 125 far 0 49 0 - 8.2-13.7 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 5 assignments used, quality = 0.00: H GLY 128 - HB2 GLU 125 far 4 83 5 - 3.4-9.3 H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.4-5.9 H GLY 121 - HB2 GLU 125 far 0 62 0 - 6.1-12.0 H VAL 104 - HB2 GLU 125 far 0 62 0 - 8.1-11.8 H GLY 128 - HB2 GLN 101 far 0 100 0 - 8.9-21.0 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 3 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-2.1 1134=78, 3531/1.8=65...(14) H GLY 127 - HB2 GLU 125 poor 15 44 35 - 2.1-6.6 H GLN 59 - HB2 GLN 401 far 0 60 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.9-2.9 2.9=100 H ILE 100 - HA ARG 103 far 0 100 0 - 7.6-8.6 QE PHE 47 - HA LEU 86 far 0 63 0 - 8.2-8.7 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 7.7-10.1 H ALA 115 - HA LEU 86 far 0 38 0 - 9.7-10.6 H GLY 121 - HA ARG 103 far 0 99 0 - 9.8-11.1 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 6 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.3-8.2 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.8-10.5 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.2-10.0 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 9.3-15.4 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 3 out of 6 assignments used, quality = 0.95: QD1 LEU 122 + HB2 ARG 103 OK 75 85 95 92 1.8-3.7 ~4012=26, 3556/1.8=26...(15) QD2 LEU 122 + HB2 ARG 103 OK 69 83 95 88 1.9-3.6 4012/3.0=49, 3546/3.4=43...(8) QQG VAL 104 + HB2 ARG 103 OK 30 90 43 79 3.0-4.8 3.3/3569=38...(8) QG2 ILE 100 - HB2 ARG 103 far 0 96 0 - 3.6-5.3 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 6.3-7.7 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.4-8.9 Violated in 1 structures by 0.01 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 103 + HG3 ARG 103 OK 99 100 100 99 2.3-3.3 4.2=57, 3552/2.5=53...(13) HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.1-10.2 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 6.2-8.5 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.4-8.3 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 7.7-9.8 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.70 A increased from 3.48 A): 2 out of 8 assignments used, quality = 0.96: HA ARG 103 + HG2 ARG 103 OK 90 100 90 100 3.6-4.0 3544/1.8=80, 3.0/448=75...(12) HA LEU 86 + HG LEU 86 OK 61 62 98 100 2.6-3.7 3559/2.1=82, 4.3=65...(12) HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 5.2-8.4 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.7-8.4 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.7-9.3 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 7.8-10.0 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.2-11.4 HA2 GLY 57 - HG2 ARG 403 far 0 68 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.36 A increased from 3.16 A): 1 out of 7 assignments used, quality = 0.49: QD2 LEU 122 + QD ARG 103 OK 49 63 85 91 1.9-3.8 4008=50, 4012/2.5=44...(11) QD1 LEU 122 - QD ARG 103 far 7 65 10 - 3.0-4.5 QG2 ILE 100 - QD ARG 103 far 0 100 0 - 4.3-5.8 QQG VAL 104 - QD ARG 103 far 0 73 0 - 4.3-5.9 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 6.1-7.7 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 6.4-8.7 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.9-10.1 Violated in 5 structures by 0.05 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.9-8.4 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 6.0-8.1 HA LEU 73 - HG LEU 86 far 0 53 0 - 6.7-9.7 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 7.4-11.6 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.7-9.3 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.31 A increased from 3.83 A): 1 out of 8 assignments used, quality = 0.72: HA ILE 100 + HG2 ARG 103 OK 72 97 95 78 2.6-4.4 3549/1.8=53, 421=26...(5) QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.5-5.8 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 5.8-8.2 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.1-9.0 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.3-9.5 HB3 SER 111 - HG LEU 86 far 0 63 0 - 9.1-11.7 HB3 SER 79 - HG LEU 86 far 0 65 0 - 9.4-11.6 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.8-10.8 Violated in 1 structures by 0.01 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 5.24 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.94: HA ILE 100 + HG3 ARG 103 OK 94 100 98 96 3.6-5.2 3548/1.8=95, 3461/2.5=26 HA ILE 100 - HG3 ARG 123 far 15 98 15 - 4.7-7.4 Violated in 1 structures by 0.01 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 4.7-6.8 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 6.4-8.0 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 7.7-10.0 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.9-12.8 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.63 A increased from 3.42 A): 1 out of 2 assignments used, quality = 0.56: HA ARG 46 + QD ARG 46 OK 56 61 95 97 2.2-3.5 4.4=54, 3.0/661=51...(7) HA ILE 100 - QD ARG 103 far 2 100 3 - 3.2-5.8 Violated in 2 structures by 0.02 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.98: HA ARG 103 + QD ARG 103 OK 98 99 100 100 2.4-3.6 445=85, 3544/2.5=67...(12) HA GLU 99 - QD ARG 103 far 0 76 0 - 4.1-8.1 HA PRO 98 - QD ARG 103 far 0 95 0 - 6.5-10.2 HA LEU 118 - QD ARG 103 far 0 87 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 1 out of 14 assignments used, quality = 0.43: QD2 LEU 122 + HG3 ARG 123 OK 43 59 98 76 1.8-3.2 4039/2.5=46, 934/1232=29...(5) QG2 ILE 100 - HG3 ARG 123 far 17 98 18 - 3.0-4.9 QD2 LEU 122 - HG3 ARG 103 far 6 63 10 - 2.8-4.8 QD1 LEU 122 - HG3 ARG 103 far 3 65 5 - 1.9-4.7 QQG VAL 104 - HG3 ARG 103 far 2 73 3 - 2.8-6.0 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 3.5-4.7 QD1 ILE 100 - HG3 ARG 123 far 0 86 0 - 4.3-6.2 QG2 ILE 100 - HG3 ARG 103 far 0 100 0 - 4.6-6.0 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.0-6.8 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 6.4-10.0 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 6.7-8.0 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 6.9-8.9 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 7.4-9.0 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 8.7-10.2 Violated in 1 structures by 0.01 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 2 out of 15 assignments used, quality = 0.93: QD2 LEU 122 + HG2 ARG 103 OK 81 95 93 92 1.9-3.3 4012=62, 4008/2.5=42...(11) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 LEU 122 - HG2 ARG 103 far 17 96 18 - 2.1-4.0 QD2 LEU 122 - HG2 ARG 123 far 13 89 15 - 1.9-4.3 QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 3.5-4.8 QG2 ILE 100 - HG2 ARG 123 far 0 78 0 - 3.6-5.5 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 3.7-5.7 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.0-6.0 QD1 ILE 100 - HG2 ARG 123 far 0 97 0 - 4.2-6.2 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.4-7.9 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.7-6.9 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.0-7.8 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.4-9.3 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.88 A increased from 3.45 A): 3 out of 10 assignments used, quality = 0.99: QD1 LEU 122 + HB3 ARG 103 OK 94 96 100 98 2.0-3.9 ~4012=39, 4007/3.4=39...(14) QD2 LEU 122 + HB3 ARG 103 OK 83 95 90 97 2.0-4.4 4012/3.0=72, 4008/3.4=53...(9) QQG VAL 104 + HB3 ARG 103 OK 22 98 25 88 3.3-5.2 3582/4.7=42...(7) QG2 ILE 100 - HB3 ARG 103 far 6 85 8 - 3.6-6.2 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.9-7.4 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 6.1-8.6 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.5-9.2 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 8.0-10.2 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 8.2-10.1 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.8-3.0 3.0=100 HB3 LEU 89 - HA LEU 86 far 0 68 0 - 4.8-6.4 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 4.12 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.91: QB ALA 102 + HA ARG 103 OK 91 100 100 91 3.7-3.9 242/2.9=81, ~230=31, ~458=31 HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.9-8.5 QB ALA 55 - HA ARG 403 far 0 93 0 - 8.2-12.3 Violated in 0 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 1 out of 10 assignments used, quality = 0.57: QD2 LEU 86 + HA LEU 86 OK 57 69 83 100 2.3-3.5 827=99, 3077/3.0=31...(11) QD1 LEU 122 - HA ARG 103 far 0 85 0 - 4.0-4.6 QD2 LEU 122 - HA ARG 103 far 0 83 0 - 4.4-5.9 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-5.1 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.5-6.2 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 6.1-6.8 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.6-8.8 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 8.5-9.2 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 9.7-10.6 Violated in 6 structures by 0.14 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.95: H ARG 103 + QD ARG 103 OK 95 97 98 100 2.0-4.5 3562/2.5=78, 2.9/3552=77...(14) H ILE 100 - QD ARG 103 far 0 100 0 - 4.8-8.2 QE PHE 47 - QD ARG 46 far 0 97 0 - 8.4-9.1 H TRP 72 - QD ARG 46 far 0 75 0 - 9.6-10.7 Violated in 3 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.27 A increased from 4.44 A): 1 out of 4 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 4.0-5.2 729=91, 3.6/3552=85...(8) H ARG 124 - QD ARG 103 poor 17 71 53 46 4.4-7.4 1340/4008=45 H GLY 121 - QD ARG 103 far 0 97 0 - 7.4-8.9 H GLU 41 - QD ARG 46 far 0 88 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.80: H ARG 103 + HG3 ARG 103 OK 80 85 95 100 2.2-4.0 3564/1.8=71, 2.9/3544=65...(12) H ILE 100 - HG3 ARG 103 far 0 93 0 - 5.6-7.7 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.0-9.0 H ILE 100 - HG3 ARG 123 far 0 89 0 - 7.3-9.9 Violated in 2 structures by 0.01 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.7-3.0 1301/1.8=88, 4048/2.5=79...(10) H ARG 123 - HG3 ARG 103 far 0 97 0 - 6.0-8.3 H LEU 118 - HG3 ARG 123 far 0 83 0 - 7.7-9.6 H LEU 118 - HG3 ARG 103 far 0 87 0 - 7.9-12.2 Violated in 0 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.81: H ARG 103 + HG2 ARG 103 OK 81 85 95 100 2.3-4.3 3562/1.8=79, 3.9/448=65...(12) HH2 TRP 72 - HG LEU 86 far 1 44 3 - 3.7-6.2 HZ2 TRP 72 - HG LEU 86 far 0 60 0 - 5.0-7.2 H ILE 100 - HG2 ARG 103 far 0 93 0 - 5.1-7.2 QE PHE 47 - HG LEU 86 far 0 63 0 - 6.4-8.5 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.8-10.3 H ILE 100 - HG2 ARG 123 far 0 87 0 - 8.2-10.4 Violated in 1 structures by 0.02 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.1-3.6 1301=95, 4048/2.5=75...(9) H ARG 123 - HG2 ARG 103 far 0 97 0 - 5.3-6.8 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.9-9.8 H LEU 118 - HG2 ARG 103 far 0 87 0 - 8.7-11.2 H ALA 61 - HG2 ARG 423 far 0 62 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 3.9=83, 3568/1.8=76...(17) H ILE 100 - HB3 ARG 103 far 0 100 0 - 5.4-8.9 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.4-7.6 H TRP 72 - QB ARG 46 far 0 55 0 - 9.0-9.5 H GLU 67 - QB ARG 46 far 0 29 0 - 9.4-10.4 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 7 assignments used, quality = 0.95: H VAL 104 + HB3 ARG 103 OK 93 97 98 98 2.2-4.1 3569/1.8=75, 4.7=62...(9) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.6-3.9 4.0=97, 1338/1.8=60...(7) H ARG 124 - HB3 ARG 103 far 0 71 0 - 5.5-7.8 H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.8-8.6 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.6-9.3 H ARG 70 - QB ARG 46 far 0 52 0 - 9.2-9.9 H GLU 41 - QB ARG 46 far 0 53 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.5 3.9=77, 3566/1.8=70...(17) H ILE 100 - HB2 ARG 103 far 0 100 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.92: H VAL 104 + HB2 ARG 103 OK 92 97 98 98 2.1-3.9 4.7=63, 486/3568=61...(8) H ARG 124 - HB2 ARG 103 far 0 71 0 - 5.5-8.2 H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.1-10.1 Violated in 1 structures by 0.01 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.94: HA ARG 103 + HA VAL 104 OK 92 93 100 99 4.7-4.8 2.9/3572=57, ~486=49...(11) HA LEU 118 + HA VAL 104 OK 22 73 30 100 4.5-5.4 3578/2.6=85, 4.1/3941=70...(7) HA GLU 99 - HA VAL 104 far 0 89 0 - 9.7-10.8 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-3.0 488=100, 1.7/489=97...(10) QD PHE 92 - HA VAL 104 far 0 87 0 - 7.8-8.9 HZ PHE 92 - HA VAL 104 far 0 99 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.48 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.0-5.2 486/3.0=99, 3583/2.6=88...(7) H ILE 100 - HA VAL 104 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 2.4-3.8 489=100, 1.7/488=81...(11) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.1-3.5 528=68, 1235/2.6=56...(9) H SER 111 - HA VAL 104 far 0 60 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 6.8-7.7 H ARG 124 - HA VAL 104 far 0 71 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.80 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-3.6 728=97, 3582/1.9=81...(7) H GLY 121 - HB VAL 104 far 0 97 0 - 5.5-8.2 H ARG 124 - HB VAL 104 far 0 71 0 - 8.2-11.6 H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 3.4-4.2 1219/1.9=93, 4.6=77...(9) H GLU 60 - HB VAL 404 far 0 100 0 - 8.7-10.0 H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.1-9.7 Violated in 3 structures by 0.01 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.14 A increased from 3.90 A): 1 out of 5 assignments used, quality = 0.68: HA LEU 118 + QQG VAL 104 OK 68 73 100 93 3.3-4.1 3.0/3593=74, 3.0/3595=47...(7) HA ARG 103 - QQG VAL 104 far 0 93 0 - 4.4-5.1 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.7-6.2 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.6-7.6 HA PHE 50 - QQG VAL 104 far 0 65 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 2 out of 5 assignments used, quality = 0.97: QD PHE 92 + QQG VAL 104 OK 91 98 100 92 4.1-4.7 2.2/3580=69, 148/3591=60 HE22 GLN 107 + QQG VAL 104 OK 64 65 100 98 2.9-4.4 ~489=55, 488/2.6=50...(10) H LEU 96 - QQG VAL 104 far 0 99 0 - 4.8-6.1 HE22 GLN 59 - QQG VAL 404 far 0 95 0 - 7.7-9.0 HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.95: QE PHE 92 + QQG VAL 104 OK 95 100 100 95 3.8-4.4 165/3591=81, 167/3592=53 QD PHE 50 - QQG VAL 104 far 0 60 0 - 7.6-8.5 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.9-2.4 3.7=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.7-2.9 3.3=99, 728/1.9=59...(11) H GLY 121 - QQG VAL 104 far 0 100 0 - 4.3-5.9 H ALA 115 - QQG VAL 104 far 0 81 0 - 5.6-6.8 H GLY 128 - QQG VAL 104 far 0 63 0 - 5.9-11.9 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.2-4.5 486/3582=85, 495/1219=69...(13) H ILE 100 - QQG VAL 104 far 0 100 0 - 5.3-6.4 QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 3.5-4.5 489/2.6=80, ~488=62...(12) H GLN 107 + QQG VAL 104 OK 94 96 100 99 3.4-4.3 528/2.6=83, 1235=65...(7) H SER 111 - QQG VAL 104 far 0 83 0 - 6.4-7.7 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 2 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 poor 19 89 100 22 3.4-5.0 616/3946=10, 617/1322=8 HE21 GLN 64 - QQG VAL 404 far 0 97 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 118 + HA VAL 104 OK 99 100 100 99 2.5-4.0 3.2/3941=80, 3593/2.6=77...(8) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 125 - HA VAL 104 far 0 63 0 - 6.1-11.5 QG GLU 99 - HA VAL 104 far 0 99 0 - 9.2-10.5 HB2 PRO 126 - HA VAL 104 far 0 83 0 - 9.5-16.1 HG3 GLU 60 - HA VAL 404 far 0 78 0 - 9.8-12.6 Violated in 20 structures by 3.66 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 3.2-4.1 2.7/489=73, 2.7/488=72...(8) Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 4.72 A increased from 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 3.4-4.7 3591/1.9=100, ~3592=54...(4) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.50 A increased from 5.21 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - HA VAL 104 far 2 100 3 - 5.6-6.1 Violated in 20 structures by 0.36 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 96 + QQG VAL 104 OK 91 100 100 91 2.4-3.0 3324/3504=28...(13) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.71 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 4.1-4.7 2.1/3591=99, ~3589=54...(9) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 118 + QQG VAL 104 OK 78 92 100 85 1.8-2.4 1.8/3595=46, 3.0/3578=39...(7) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.6-5.1 QB ALA 55 - QQG VAL 404 far 0 87 0 - 5.4-8.7 Violated in 0 structures by 0.00 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 8 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 2.9-3.6 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 3.0-4.8 HB2 PRO 109 - QQG VAL 104 far 0 73 0 - 3.7-5.5 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.2-7.4 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.3-7.9 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.8-13.6 HB2 GLU 53 - QQG VAL 404 far 0 99 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 2 out of 12 assignments used, quality = 0.86: HB2 LEU 118 + QQG VAL 104 OK 74 85 100 88 1.8-2.4 1.8/3593=66, 3.0/3578=36...(6) QB GLN 105 + QQG VAL 104 OK 47 99 50 95 3.1-3.6 2.5/3601=51...(9) HG2 PRO 109 - QQG VAL 104 far 0 100 0 - 4.4-5.9 QB GLN 59 - QQG VAL 404 far 0 99 0 - 4.9-5.9 QB GLU 114 - QQG VAL 104 far 0 96 0 - 6.3-7.4 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 6.6-7.6 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 7.7-8.7 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 7.8-8.7 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.7-9.3 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 8.7-9.6 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 9.2-10.6 QB GLN 59 - QQG VAL 104 far 0 99 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 101 + QQG VAL 104 OK 99 100 100 100 1.8-2.8 3504=94, 3324/3591=56...(7) HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 6.2-8.4 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 6.3-7.7 HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 7.4-8.4 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.5-8.0 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.87: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.6-2.6 3501=50, 3598/1.9=49...(14) HD3 PRO 109 - QQG VAL 104 lone 6 83 65 11 2.8-4.5 529/1235=10, 3598/1.9=1 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.45 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.87: HA GLN 101 + HB VAL 104 OK 87 87 100 100 1.9-4.5 3597/1.9=87, 738/728=63...(8) HD3 PRO 109 - HB VAL 104 lone 2 83 33 7 4.0-6.7 3597/1.9=6 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.8-7.9 Violated in 1 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 1 out of 12 assignments used, quality = 0.22: QD1 LEU 93 + HG2 GLN 101 OK 22 39 98 57 2.3-3.5 2.1/3269=31, 3273=22...(4) QD1 LEU 93 - QG GLN 105 far 7 68 10 - 3.1-4.5 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 4.9-5.5 HB3 LEU 96 - HG2 GLN 101 far 0 62 0 - 5.8-6.6 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.0-7.3 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 6.1-7.1 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 6.6-7.1 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 7.8-8.7 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.1-9.3 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 8.3-9.2 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 9.7-10.4 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.9-11.1 Violated in 2 structures by 0.03 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.63 A increased from 3.42 A): 1 out of 5 assignments used, quality = 0.57: QQG VAL 104 + QB GLN 105 OK 57 60 100 95 3.1-3.6 3.7/1216=56, 4.8=45...(9) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.6-7.4 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.7-8.6 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.7-9.5 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.91: QQG VAL 104 + HA GLN 105 OK 91 100 98 93 2.8-3.6 1219/2.9=60, 4.9=37...(8) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.9-6.7 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.7-8.5 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 7.9-9.0 Violated in 1 structures by 0.01 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.1 1216=99, 1215/2.1=47...(8) Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.50 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.87: H VAL 104 + QB GLN 105 OK 87 89 100 98 4.1-4.4 494/1216=84, 3.3/3600=74...(4) Violated in 0 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 4.11 A increased from 3.65 A): 1 out of 3 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 3.8-3.9 1215=97, 1216/2.1=94...(6) H GLN 105 - HG2 GLN 101 far 0 65 0 - 4.2-5.0 H GLU 60 - HG2 GLN 401 far 0 66 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.52: QG GLN 105 + QA GLY 106 OK 52 87 100 60 4.3-4.7 1418/4.6=59 HG3 GLU 60 - QA GLY 421 far 0 37 0 - 5.9-8.1 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 7.1-8.3 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.4-8.9 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 9.0-9.6 HG2 GLU 67 - QA GLY 421 far 0 67 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 12 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 4.2-4.6 4003=99, 1324/2.9=91...(16) HB3 GLU 125 - QA GLY 121 lone 0 69 45 1 1.9-8.1 HB3 ARG 103 - QA GLY 106 far 0 73 0 - 5.5-6.9 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.1-6.6 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.1-8.4 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.5-7.2 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.8-8.9 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 7.8-12.4 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.0-8.5 HG LEU 118 - QA GLY 106 far 0 99 0 - 9.0-9.5 HG LEU 122 - QA GLY 106 far 0 99 0 - 9.1-9.9 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 4 assignments used, quality = 0.29: HB3 LEU 122 + QA GLY 121 OK 29 48 60 100 5.6-5.6 1327/2.9=91, ~1326=84...(15) HB3 LEU 122 - QA GLY 106 far 0 78 0 - 6.8-8.2 QB ALA 95 - QA GLY 121 far 0 50 0 - 9.2-10.3 QG ARG 48 - QA GLY 106 far 0 65 0 - 9.4-11.0 Violated in 20 structures by 0.10 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 9 assignments used, quality = 0.91: QQG VAL 104 + QA GLY 106 OK 63 97 65 99 5.0-5.5 1235/2.9=73, 3601/4.6=65...(8) QD1 LEU 122 + QA GLY 121 OK 60 62 98 100 4.9-5.2 1329/2.9=95, 2.1/4003=86...(14) QD2 LEU 122 + QA GLY 121 OK 36 61 60 100 4.6-5.4 2.1/4003=86, 3991/2.9=83...(14) QQG VAL 104 - QA GLY 121 far 7 65 10 - 4.7-6.1 QD1 LEU 122 - QA GLY 106 far 0 95 0 - 6.1-7.0 QG2 ILE 100 - QA GLY 121 far 0 55 0 - 6.5-7.0 QD2 LEU 122 - QA GLY 106 far 0 93 0 - 7.0-8.5 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 8.0-8.8 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.4-9.3 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 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.99: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.9-2.9 2.9=100 HE21 GLN 107 - QA GLY 106 far 7 87 8 - 3.7-5.5 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 5.7-7.1 H GLN 107 - QA GLY 121 far 0 69 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.7 2.9=100 HE21 GLN 64 - QA GLY 421 far 0 70 0 - 6.6-7.7 H LEU 122 - QA GLY 106 far 0 100 0 - 8.9-10.0 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 6 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.2 2.5=100 H ARG 124 - QA GLY 121 poor 10 39 25 - 3.0-5.6 H VAL 104 - QA GLY 106 far 0 98 0 - 5.8-6.2 H VAL 104 - QA GLY 121 far 0 66 0 - 7.6-8.8 H ALA 115 - QA GLY 121 far 0 37 0 - 9.3-9.8 H ARG 124 - QA GLY 106 far 0 65 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.2-4.3 597/2.5=96, 594/2.9=73, ~614=40 H ALA 55 - QA GLY 421 far 0 70 0 - 9.4-10.3 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 4 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.7-2.0 3935=99, 2.1/3933=70...(9) QD2 LEU 118 + QB GLN 107 OK 95 97 98 100 2.7-3.6 3933=97, 2.1/3935=74...(8) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 3.8-5.0 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.61: HD3 PRO 109 + QB GLN 107 OK 61 73 100 84 2.2-3.2 529/3.4=53, 3709/4.0=40...(5) Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 11 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 far 0 57 0 - 4.6-6.1 QQG VAL 104 - HA GLN 107 far 0 98 0 - 4.7-5.7 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 5.8-6.9 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 6.2-7.5 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.8-8.9 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 7.9-8.9 QD2 LEU 86 - HA ARG 108 far 0 57 0 - 9.1-10.8 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 9.5-10.4 QQG VAL 104 - HA ALA 61 far 0 93 0 - 9.5-10.6 QQG VAL 104 - HA ALA 361 far 0 93 0 - 9.6-10.3 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 10.0-10.7 Violated in 20 structures by 1.20 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 98 99 100 99 1.9-3.0 3936=69, 3935/2.1=62...(12) QD2 LEU 118 + QG GLN 107 OK 96 97 100 98 1.8-3.0 3934=67, 3933/2.1=57...(10) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.2-6.3 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QG GLN 107 far 0 63 0 - 6.8-8.2 Violated in 20 structures by 2.94 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 - HA GLN 107 far 0 69 0 - 9.1-15.1 Violated in 20 structures by 8.22 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 2.1-2.3 3.4=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 3.2-4.0 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H LEU 118 - QB GLN 107 far 0 89 0 - 5.6-6.0 H GLU 114 - QB GLN 107 far 0 81 0 - 8.9-9.3 Violated in 20 structures by 1.07 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 - HA GLN 107 far 4 85 5 - 3.6-4.6 H GLN 107 - HA ARG 108 far 0 60 0 - 4.6-5.2 H SER 111 - HA ARG 108 far 0 53 0 - 6.2-7.0 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 8.2-8.6 H SER 111 - HA GLN 107 far 0 95 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.97: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 3.3-3.4 2.7=100 H GLN 107 - QG GLN 107 far 5 95 5 - 3.6-4.0 H SER 111 - QG GLN 107 far 0 81 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.2-2.4 3.4=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 59 - HG3 GLN 364 far 0 100 0 - 6.6-9.1 H GLY 57 - HG3 GLN 64 far 0 99 0 - 7.7-9.3 H ALA 95 - HG3 GLN 64 far 0 99 0 - 7.9-9.7 H PHE 47 - HG3 GLN 64 far 0 63 0 - 8.9-9.9 Violated in 20 structures by 3.14 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - QG ARG 108 far 0 96 0 - 5.0-7.4 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 7.4-9.9 QD2 LEU 86 - QG ARG 108 far 0 99 0 - 7.8-10.4 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 9.4-11.9 Violated in 20 structures by 2.29 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 far 0 87 0 - 4.5-7.2 HB3 SER 111 - QG ARG 108 far 0 100 0 - 8.2-10.2 QA GLY 127 - QG ARG 108 far 0 73 0 - 8.6-19.1 HA GLN 91 - QG ARG 108 far 0 78 0 - 10.0-12.1 Violated in 20 structures by 1.88 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.6 3.4=100 HA GLN 107 - QG ARG 108 far 5 97 5 - 3.8-6.1 HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 11 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 far 0 96 0 - 4.6-6.1 QQG VAL 104 - HA GLN 107 far 0 54 0 - 4.7-5.7 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 5.8-6.9 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 6.2-7.5 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.8-8.9 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 7.9-8.9 QD2 LEU 86 - HA ARG 108 far 0 99 0 - 9.1-10.8 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 9.5-10.4 QQG VAL 104 - HA ALA 61 far 0 67 0 - 9.5-10.6 QQG VAL 104 - HA ALA 361 far 0 67 0 - 9.6-10.3 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 10.0-10.7 Violated in 20 structures by 0.71 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 2.4-3.8 1273/1.8=66, 3.0/3644=60...(6) HA GLN 107 - HD2 ARG 108 far 0 97 0 - 6.2-7.3 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.6-12.1 Violated in 4 structures by 0.00 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.5-4.2 1273=100, 3635/1.8=87...(6) HA GLN 107 - HD3 ARG 108 far 0 97 0 - 6.3-7.5 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 105 - HD3 ARG 108 far 0 73 0 - 5.5-8.9 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 7.5-12.2 QA GLY 127 - HD3 ARG 108 far 0 57 0 - 9.7-22.5 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 10.0-13.8 Violated in 20 structures by 2.98 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 - HD2 ARG 108 far 0 73 0 - 5.4-10.1 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 7.7-11.1 QA GLY 127 - HD2 ARG 108 far 0 57 0 - 9.4-22.2 Violated in 20 structures by 3.51 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 5.8-8.7 QD2 LEU 86 - HD2 ARG 108 far 0 99 0 - 8.2-10.4 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 9.4-11.8 Violated in 20 structures by 3.98 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 6.4-8.6 QD2 LEU 86 - HD3 ARG 108 far 0 99 0 - 8.0-10.4 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 9.7-11.4 Violated in 20 structures by 3.38 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.7-3.7 4.0=80, 1.8/3642=74...(6) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: HD2 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.0-3.8 4.0=80, 1.8/3641=74...(6) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 8.9-13.9 Violated in 2 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.80: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.7-2.9 3.0=100 HD3 ARG 108 + HB2 ARG 108 OK 44 100 45 98 2.2-4.0 1.8/3644=67, 4.0=63...(6) Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.98: HD2 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.2-3.6 4.0=72, 3635/3.0=52...(6) QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.3-12.6 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 10.0-10.6 Violated in 1 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 6.0-7.6 QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 8.9-10.5 QD2 LEU 86 - HB3 ARG 108 far 0 99 0 - 9.2-11.8 Violated in 20 structures by 2.95 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 5.8-7.2 QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.8-7.6 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 7.0-7.6 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 8.8-10.0 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 8.9-9.7 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 9.1-11.5 Violated in 20 structures by 1.30 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 far 7 97 8 - 4.4-6.0 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 107 - HB2 ARG 108 far 14 97 15 - 3.9-4.8 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.7-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 - HD2 ARG 108 far 0 85 0 - 9.8-13.3 Violated in 20 structures by 7.00 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.76: H ARG 74 + HG2 ARG 70 OK 76 79 100 96 3.9-4.3 995/2.5=62, 314/4.1=61...(5) Violated in 0 structures by 0.00 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 - HA ALA 61 far 0 70 0 - 9.1-9.4 Violated in 20 structures by 5.49 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.8-3.6 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.7 3.0=100 H GLY 94 - HA ALA 61 far 0 59 0 - 5.4-7.3 H ARG 123 - HA GLN 107 far 0 55 0 - 9.9-11.3 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 3.0-3.8 71=100, 266/2.1=90...(9) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.6-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 70 74 100 95 3.1-3.5 908/2349=52, 909/2330=51...(6) H LEU 93 - HA ALA 61 far 0 70 0 - 7.6-8.5 H LEU 93 - HA ARG 108 far 0 97 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.62: H LEU 65 + HA ALA 61 OK 62 63 100 99 3.0-3.6 207=84, 931/2330=57...(6) H CYS 69 - HA ALA 61 far 0 46 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 4.1-4.1 3.6=100 HA LEU 87 - HD2 PRO 109 far 0 71 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.3 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 4.9-5.0 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.7-2.7 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.6-4.8 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 9.2-13.1 QB ARG 48 - HD2 PRO 109 far 0 95 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 3 out of 6 assignments used, quality = 0.94: QD1 LEU 118 + HD3 PRO 109 OK 82 83 100 99 1.7-2.0 3940/1.8=62, 3685/3.0=57...(11) QD1 LEU 93 + HD3 PRO 109 OK 57 76 80 94 2.7-4.2 3275=51, 3270/2.3=48...(6) QD2 LEU 118 + HD3 PRO 109 OK 24 100 25 94 3.7-4.4 ~3940=46, 3689/3.0=35...(9) QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 8.6-9.8 QD2 LEU 86 - HD3 PRO 109 far 0 78 0 - 9.8-11.0 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.8-4.6 1685/2.3=97, 1682/2.3=95...(14) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 4.2-5.0 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 6.1-6.6 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 6.6-7.7 QB GLN 59 - HD3 PRO 409 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 - HD3 PRO 109 far 0 99 0 - 9.8-11.2 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 9.9-10.6 Violated in 20 structures by 5.49 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.9-5.0 1685/2.3=97, 1682/2.3=96...(14) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.90: QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 3.1-3.3 3940=63, 3685/3.0=56...(12) QD1 LEU 93 + HD2 PRO 109 OK 45 76 65 90 2.7-4.5 3275/1.8=48, 3270/2.3=47...(5) QD2 LEU 118 - HD2 PRO 109 far 0 100 0 - 5.1-5.6 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 8.4-9.8 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.2-10.5 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 5.8-6.5 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 6.4-6.9 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 6.7-7.9 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 9.3-10.4 Violated in 20 structures by 6.16 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.0-5.2 QB GLU 114 - HG3 PRO 109 far 0 100 0 - 5.0-5.8 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 7.1-8.8 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 7.5-8.5 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.3-9.7 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 6 assignments used, quality = 0.89: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 99 1.7-2.7 3685/2.3=60, 3940/2.3=50...(12) QD1 LEU 93 + HG3 PRO 109 OK 41 76 58 94 2.6-3.9 2.1/3266=62, 3270=56...(5) QD2 LEU 118 - HG3 PRO 109 far 0 100 0 - 4.0-5.1 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.0-8.8 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 8.5-9.6 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 4.0-4.0 3.8=100 HA LEU 87 - HG3 PRO 109 far 0 71 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.64: QD1 LEU 118 + HB3 PRO 109 OK 64 65 100 98 3.1-3.5 3689/1.8=45, 3681/2.3=44...(11) QD2 LEU 118 - HB3 PRO 109 far 0 97 0 - 3.9-4.9 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 8.0-8.6 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 2.0-2.7 1685/2.3=79, 1682/2.3=76...(14) HG LEU 62 - HB3 PRO 409 far 0 87 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.83: QD2 LEU 118 + HB2 PRO 109 OK 60 97 83 75 2.5-3.6 ~3685=27, ~3924=20...(9) QD1 LEU 118 + HB2 PRO 109 OK 59 65 100 90 1.8-2.2 3685/1.8=47, 3681/2.3=29...(9) QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 8.7-15.7 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 9.0-9.6 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 9.1-13.2 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.4-10.3 QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 2 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 4.6-10.2 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.5-7.2 Violated in 20 structures by 3.26 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 118 - HB3 PRO 109 far 0 68 0 - 7.1-7.7 HA LEU 86 - HB3 PRO 109 far 0 73 0 - 9.5-10.6 Violated in 20 structures by 2.28 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 118 - HB2 PRO 109 far 0 83 0 - 5.4-6.0 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 7.5-13.8 HA LEU 118 - HB3 PRO 126 far 0 78 0 - 9.2-16.8 Violated in 20 structures by 1.98 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HA PRO 109 OK 97 97 100 100 3.5-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.0-2.8 4.3=100 H GLU 113 - HB3 PRO 109 far 0 98 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.4-3.8 4.3=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.76: H ALA 115 + HG3 PRO 109 OK 76 78 98 100 3.8-5.0 3704/2.3=91, 3.1/1682=86...(17) H VAL 104 - HG3 PRO 109 far 0 100 0 - 7.7-8.7 H GLY 128 - HG3 PRO 109 far 0 60 0 - 9.0-20.0 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.0-9.8 Violated in 1 structures by 0.01 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: H VAL 104 - HG2 PRO 109 far 0 97 0 - 9.2-10.1 H VAL 104 - HG3 PRO 97 far 0 95 0 - 10.0-10.7 Violated in 20 structures by 4.56 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-2.4 1261=100, 1260/2.3=99...(14) H GLN 107 - HB3 PRO 109 far 0 100 0 - 8.1-8.8 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 10.0-10.8 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 3 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-3.0 3704/1.8=93, 1283=89...(16) H GLY 128 - HB3 PRO 109 far 0 83 0 - 9.4-21.8 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.2 1260/2.3=99, 1261/1.8=97...(10) H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.9-7.6 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 7.5-14.1 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 8.3-9.2 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 3 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-3.0 3704/1.8=93, 1283=89...(16) H GLY 128 - HB3 PRO 109 far 0 83 0 - 9.4-21.8 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.8-10.2 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 7 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 3.3-3.5 1283/1.8=74, 3.1/1684=44...(17) H GLY 128 - HB3 PRO 126 far 0 78 0 - 4.4-7.9 H GLY 128 - HB2 PRO 109 far 0 83 0 - 7.9-20.2 H GLY 121 - HB3 PRO 126 far 0 97 0 - 8.1-15.6 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.2-8.8 H VAL 104 - HB2 PRO 109 far 0 99 0 - 8.7-9.7 H VAL 104 - HB3 PRO 126 far 0 97 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + HD2 PRO 109 OK 99 100 100 99 2.8-3.7 4.8=84, 3709/1.8=72...(6) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.98: H SER 111 + HD2 PRO 109 OK 90 95 95 100 4.8-5.6 1260/2.3=95, 1261/3.0=88...(8) H GLN 107 + HD2 PRO 109 OK 77 100 78 99 5.2-5.9 529/1.8=89, 491/3706=78...(4) HE21 GLN 107 - HD2 PRO 109 far 0 85 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 4.3-5.0 529=97, 491/4.8=74...(6) H SER 111 + HD3 PRO 109 OK 52 95 55 100 5.4-5.9 1260/2.3=95, 1261/3.0=88...(8) HE21 GLN 107 - HD3 PRO 109 far 0 85 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.2-2.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 109 + HA2 GLY 110 OK 94 100 100 94 4.6-4.6 2.3/3714=56, 553/3.5=55...(5) Violated in 0 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 109 + HA2 GLY 110 OK 98 98 100 100 4.5-4.7 1260/3.5=86, 1254/2.9=86...(6) QB GLU 114 + HA2 GLY 110 OK 88 89 100 100 4.8-5.3 3857/3.5=78...(7) QB GLU 85 - HA2 GLY 110 far 0 68 0 - 9.4-10.7 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 9.6-10.5 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.98 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 89 + HA2 GLY 110 OK 92 93 100 99 3.3-4.9 3715/1.8=85, 1258/2.9=70 QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.3-4.5 2.3/3711=90, 1261/3.5=87...(7) HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 8.8-10.4 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 89 + HA3 GLY 110 OK 90 93 100 97 2.0-3.6 3713/1.8=74, 1258/2.9=65 QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.3-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.9-2.9 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.8-8.2 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 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.0-3.3 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.4-2.4 2.9=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 8.0-8.3 H VAL 88 - HA3 GLY 110 far 0 60 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.8-5.1 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.37 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.64: HA2 GLY 110 + HB3 SER 111 OK 64 76 100 84 4.1-4.4 3.5/557=64, ~559=28...(5) HA GLU 81 - HB3 SER 411 far 0 98 0 - 9.3-11.6 Violated in 2 structures by 0.00 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.8-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.8-3.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 4.0-4.5 550/1.8=89, 545/3.0=66...(5) H GLY 110 + HB3 SER 111 OK 23 96 25 98 4.7-5.0 537/557=73, 2.9/3722=71...(4) H VAL 88 - HB3 SER 111 far 0 60 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.6-4.0 1.8/3734=76, 4.6=66...(10) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 4.8-5.8 HA GLU 81 - HB2 SER 411 far 0 100 0 - 8.2-10.3 Violated in 3 structures by 0.01 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.3-2.9 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.3 3.8=98, 1.8/3732=77...(11) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.7-4.8 HA GLU 113 - HA SER 111 far 0 81 0 - 6.9-7.0 HA GLU 81 - HA SER 411 far 0 93 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.8-3.0 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA PHE 92 - HA SER 111 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.4-2.5 3.8=87, 1.8/3730=69...(10) Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 3.6-3.8 3763/1.8=69, 4.6=64...(10) HA ALA 63 - HB3 SER 411 far 0 73 0 - 8.1-9.1 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 1 assignment used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 2.2-2.9 3763=87, 1.8/3728=75...(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 1 assignment used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.5-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.4-4.2 550=100, 545/3.0=61...(5) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.6-6.0 H VAL 88 - HB2 SER 111 far 0 60 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 4.07 A increased from 3.83 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 89 + HA SER 111 OK 91 92 100 99 1.9-4.0 3193=88, 1264/2.9=54...(6) QD2 LEU 93 - HA SER 111 far 0 100 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 5 assignments used, quality = 0.89: QB GLU 114 + HB3 SER 111 OK 89 95 100 94 2.2-3.0 3857/557=77...(4) HG2 PRO 109 - HB3 SER 111 far 0 100 0 - 5.6-6.5 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.9-7.1 QB GLU 85 - HB3 SER 111 far 0 78 0 - 7.9-9.0 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.87: HB3 PRO 109 + HB3 SER 111 OK 87 99 100 88 4.0-4.7 1261/557=69, 3740/1.8=35...(4) HB3 GLU 113 - HB3 SER 111 far 4 73 5 - 4.8-6.4 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.50 A increased from 5.00 A): 1 out of 3 assignments used, quality = 0.81: HB3 PRO 109 + HB2 SER 111 OK 81 92 100 89 4.6-5.6 1261/554=76, 3739/1.8=52 QB ARG 66 - HB2 SER 411 far 0 97 0 - 7.1-9.2 HB2 LYS 80 - HB2 SER 411 far 0 100 0 - 9.7-12.1 Violated in 5 structures by 0.01 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.87: HB2 LEU 89 + HA PRO 112 OK 87 100 100 87 3.2-4.5 3.2/3744=74, 3758/3.6=38 HG3 GLU 114 - HA PRO 112 far 0 100 0 - 7.0-7.3 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 7.8-8.7 HG3 GLU 85 - HA PRO 412 far 0 99 0 - 8.2-9.6 HB VAL 119 - HA PRO 112 far 0 100 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 3 assignments used, quality = 0.93: QB ALA 115 + HA PRO 112 OK 87 100 100 87 2.4-2.9 3.1/3804=41...(5) HG LEU 62 + HA PRO 412 OK 47 99 48 100 3.5-5.9 2291=47, 2.1/3746=38...(21) HG LEU 62 - HA PRO 112 far 0 99 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.98: QG1 VAL 88 + HA PRO 112 OK 98 100 100 98 3.9-4.3 3796/2.3=80, 3794/2.3=79...(5) QD1 LEU 93 - HA PRO 112 far 0 60 0 - 6.4-7.8 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.4-7.4 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 6.7-7.6 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 7.4-8.1 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 4.22 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.83: QD2 LEU 89 + HA PRO 112 OK 83 90 100 92 3.3-4.3 3.2/3741=49...(6) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 5.6-6.0 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 7.5-8.2 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.5-8.4 Violated in 3 structures by 0.01 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 5.03 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HA PRO 412 OK 85 85 100 100 2.8-4.9 3792/2.3=92, 2.1/2291=83...(19) QD1 LEU 62 - HA PRO 112 far 0 85 0 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.87 A increased from 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA PRO 412 OK 100 100 100 100 4.1-4.7 8210/2.3=96, 2.1/2291=80...(17) QD2 LEU 62 - HA PRO 112 far 0 100 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 412 OK 100 100 100 100 3.1-3.9 8210/2.3=83, 2265/2.3=49...(14) QD2 LEU 62 - HG3 PRO 112 far 0 100 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.50 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.49: QD1 LEU 62 + HG3 PRO 412 OK 49 85 58 100 4.0-5.7 2.1/3747=98, 3792/2.3=98...(14) QD1 LEU 62 - HG3 PRO 112 far 0 85 0 - 6.5-7.1 Violated in 15 structures by 0.10 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 412 OK 100 100 100 100 3.5-4.3 8210/2.3=96, 3747/1.8=93...(14) QD2 LEU 62 + HG2 PRO 112 OK 75 100 80 93 4.4-5.1 8196/3789=76...(4) Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.50 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.38: QD1 LEU 62 + HG2 PRO 412 OK 38 96 40 100 4.2-5.9 3792/2.3=95, ~8268=82...(15) QD1 LEU 62 - HG2 PRO 112 far 0 96 0 - 6.0-6.8 Violated in 15 structures by 0.27 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 412 OK 100 100 100 100 3.0-3.9 8210/1.8=94, 3747/2.3=73...(21) QD2 LEU 62 + HB3 PRO 112 OK 90 100 100 90 3.7-4.3 8196/3796=69, 2265=32...(6) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 412 OK 100 100 100 100 1.9-2.7 2266=100, 2.1/3792=70...(20) QD2 LEU 62 - HB2 PRO 112 far 2 100 3 - 4.0-4.4 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 2.3-4.4 3.2/3758=58, 3737/3.8=57...(9) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.9-2.9 1.8/3758=89, 3774/1.8=76...(7) HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 6.3-6.9 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.5-8.2 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 8.8-9.4 HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.1-8.6 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 8.0-10.5 HG3 PRO 112 - HD3 PRO 412 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 5 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.5-7.3 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.6-6.8 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 8.5-9.2 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-2.3 2.3=100 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 8.8-11.1 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 1.9-2.5 1.8/3754=70, 3.2/3753=67...(8) HG3 GLU 85 - HD3 PRO 112 far 0 60 0 - 5.6-7.3 HG3 GLU 85 - HD3 PRO 412 far 0 60 0 - 7.2-8.8 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.5 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.9-7.0 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 7.5-9.3 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.6-4.0 4.6=90, 3734/1.8=86...(10) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 2.2-2.9 3734=99, 1.8/3733=80...(9) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.8-6.9 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.4-2.5 3.8=100 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.5-4.6 3732/2.3=86, 3730/2.3=85...(10) Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.5-4.5 3732/2.3=95, 3730/2.3=93...(10) Violated in 0 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 3 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 3.6-3.8 3733=96, 1.8/3734=79...(10) HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 - HD3 PRO 112 far 0 97 0 - 4.7-4.8 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 8.0-8.9 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 112 - HD2 PRO 412 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.47: HB2 GLU 113 + HD2 PRO 112 OK 47 65 100 72 4.0-4.3 1268/549=72 Violated in 0 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.2-10.1 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 9.7-12.2 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 4.9-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.4-6.7 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 9.5-10.2 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 9.9-11.1 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.9-10.4 HB2 LYS 80 - HD2 PRO 412 far 0 68 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 89 + HD2 PRO 112 OK 99 100 100 100 3.1-3.8 3754/1.8=82, ~3758=71...(6) HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 5.8-6.3 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.66: QD1 LEU 89 + HD2 PRO 112 OK 66 68 98 100 3.4-5.6 3753/1.8=97...(8) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 7.8-8.9 Violated in 2 structures by 0.01 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 89 - HG3 PRO 112 far 0 90 0 - 5.7-6.3 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 6.9-7.7 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 7.4-7.8 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 8.5-9.8 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 8.6-9.5 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 8.9-9.9 Violated in 20 structures by 2.20 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 - HG3 PRO 112 far 0 100 0 - 4.6-4.8 QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 5.1-6.1 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 8.6-9.7 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 9.0-9.8 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 9.5-9.9 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 9.5-10.9 Violated in 20 structures by 0.81 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 5.5-6.7 QG2 VAL 88 - HG3 PRO 112 far 0 99 0 - 6.4-7.2 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 9.4-10.0 Violated in 20 structures by 1.38 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 - HG3 PRO 412 far 3 63 5 - 4.2-6.2 HG LEU 62 - HG3 PRO 112 far 0 63 0 - 7.8-8.5 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 8.8-10.0 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 9.7-10.6 Violated in 20 structures by 0.62 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.2-4.3 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 6.0-6.4 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 6.8-8.1 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 8.7-10.1 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 8.8-9.5 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 9.0-9.1 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 112 - HG3 PRO 412 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 113 - HG2 PRO 112 far 0 96 0 - 5.8-5.9 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 7.0-7.5 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 7.6-8.4 HA GLU 81 - HG2 PRO 412 far 0 76 0 - 7.7-8.9 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 8.6-10.0 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.0-10.6 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.2-9.3 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.2-10.8 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 7 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 2 81 3 - 3.7-4.5 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 6.6-8.0 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.9-8.1 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 7.1-7.4 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 8.5-9.9 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 6.4-7.0 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 7.4-8.7 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 8.1-8.8 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 8.3-8.6 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 8.9-9.5 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 4 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.3-8.7 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 8.3-11.1 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.69 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.68: HB3 LEU 89 + HG2 PRO 112 OK 68 71 100 96 4.0-4.6 ~3758=52, 4.0/3811=47...(7) HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.1-9.1 HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 8.7-9.3 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.50 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.22: QG2 VAL 88 + HG2 PRO 112 OK 22 99 23 100 5.0-5.9 2.1/3789=97, ~3796=76...(5) QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 6.4-7.5 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.8-10.4 Violated in 19 structures by 0.20 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 88 + HG2 PRO 112 OK 99 100 100 99 3.3-3.6 3796/2.3=77, 3794/2.3=76...(6) QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 5.5-6.5 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 7.5-8.5 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 9.4-10.9 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 65 - HG2 PRO 112 far 0 92 0 - 6.3-6.8 QD1 LEU 87 - HG2 PRO 112 far 0 60 0 - 7.2-8.2 QD1 LEU 65 - HG2 PRO 412 far 0 92 0 - 7.6-8.4 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 8.1-9.3 QD1 LEU 87 - HG2 PRO 412 far 0 60 0 - 9.4-10.7 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 9.6-10.4 QD1 LEU 84 - HG2 PRO 412 far 0 60 0 - 10.0-11.0 Violated in 20 structures by 1.21 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.72 A increased from 4.19 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + HB3 PRO 412 OK 96 96 100 100 2.6-4.6 3792/1.8=91, ~8210=73...(21) QD1 LEU 62 + HB3 PRO 112 OK 21 96 30 72 4.6-5.8 2.1/3751=39...(5) Violated in 0 structures by 0.00 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HB2 PRO 412 OK 85 85 100 100 2.0-3.9 2.1/2266=81, ~8266=47...(20) QD1 LEU 62 - HB2 PRO 112 far 0 85 0 - 4.7-5.5 Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 89 - HB2 PRO 112 far 0 90 0 - 5.6-6.3 QD1 LEU 65 - HB2 PRO 412 far 0 100 0 - 5.9-6.5 QD1 LEU 65 - HB2 PRO 112 far 0 100 0 - 5.9-6.4 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.1-9.4 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 7.9-8.8 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 8.4-9.6 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 9.8-10.7 Violated in 20 structures by 0.95 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.98: QG1 VAL 88 + HB2 PRO 112 OK 98 100 100 98 3.5-4.0 3796/1.8=76, 3789/2.3=61...(6) QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 4.5-5.5 QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 8.5-10.0 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.6-9.5 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 9.0-9.9 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 9.2-9.7 Violated in 1 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 5.38 A increased from 4.30 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 4.7-5.3 3744/2.3=95, ~3753=58...(8) QD1 LEU 65 + HB3 PRO 112 OK 90 100 100 90 4.9-5.3 8282/3796=83...(3) QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 6.5-7.4 QD1 LEU 65 - HB3 PRO 412 far 0 100 0 - 7.2-7.8 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 9.8-10.6 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.99: QG1 VAL 88 + HB3 PRO 112 OK 99 100 100 99 2.3-2.8 3794/1.8=74, 3789/2.3=60...(10) QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 5.7-6.7 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.7-8.5 QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 7.8-9.4 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.3-9.3 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.6-8.7 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 9.6-12.3 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 9.8-11.7 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 10 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.8-6.1 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.8-7.8 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.8-7.4 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 7.0-7.6 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 7.8-9.3 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.8-8.1 HB3 GLU 81 - HB2 PRO 412 far 0 68 0 - 8.6-10.3 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.2-9.7 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.6 HA LEU 62 - HB3 PRO 112 far 0 60 0 - 6.4-7.1 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 6.4-7.0 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.2-9.3 HA GLU 113 - HB3 PRO 412 far 0 96 0 - 9.3-9.9 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 9.6-10.9 HA GLU 81 - HB3 PRO 412 far 0 76 0 - 9.7-10.7 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 - HB2 PRO 112 far 17 96 18 - 4.0-4.1 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 4.8-5.3 HA LEU 62 - HB2 PRO 112 far 0 60 0 - 7.1-7.9 HA GLU 81 - HB2 PRO 412 far 0 76 0 - 8.7-9.6 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.0-10.2 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 9.3-10.3 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 9.6-10.2 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 10.0-10.1 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.95: H GLU 114 + HA PRO 112 OK 95 96 100 100 4.4-4.7 535/3.6=85, 534/3804=76...(6) H LEU 118 - HA PRO 112 far 0 90 0 - 7.6-8.0 H ALA 61 - HA PRO 412 far 0 63 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.95: H ALA 115 + HA PRO 112 OK 95 98 100 97 3.7-4.0 564/3.6=57, 565/3805=49...(5) Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.73: H ALA 116 + HA PRO 112 OK 73 81 98 92 4.0-4.5 565/3804=54, 544/3.6=45...(6) H LEU 89 - HA PRO 112 far 0 85 0 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 1 out of 4 assignments used, quality = 0.88: H GLU 114 + HB2 PRO 112 OK 88 99 95 94 5.3-5.5 535/4.3=83, 3803/2.3=60 H ALA 43 - HB3 PRO 38 lone 1 59 100 1 4.5-5.6 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 9.3-12.6 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.4-9.8 Violated in 3 structures by 0.00 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 4.1-4.2 4.3=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.7-6.4 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.0-8.2 H GLU 113 - HB3 PRO 412 far 0 93 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.5-3.5 3.6=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.4-6.6 H VAL 88 - HA PRO 112 far 0 89 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.2-3.4 4.3=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 7.4-8.1 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.8-9.0 H VAL 88 - HB2 PRO 412 far 0 89 0 - 9.3-10.0 H GLU 113 - HB2 PRO 412 far 0 93 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 5.26 A increased from 4.67 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 4.8-5.2 470/2.3=90, 4.2/3789=70...(4) H ALA 116 - HG2 PRO 112 far 0 100 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 99 3.8-3.9 549/2.3=84, 3814/1.8=80...(4) H VAL 88 - HG2 PRO 112 far 0 89 0 - 6.3-7.0 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.7-8.9 H GLU 113 - HG2 PRO 412 far 0 93 0 - 9.5-10.6 H VAL 88 - HG2 PRO 412 far 0 89 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 0 out of 3 assignments used, quality = 0.00: H LEU 89 - HG3 PRO 112 far 0 97 0 - 6.2-6.5 H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.4-6.7 H LEU 89 - HG3 PRO 412 far 0 97 0 - 9.8-10.9 Violated in 20 structures by 1.09 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 2.2-2.4 549/2.3=84, 3812/1.8=78...(5) H VAL 88 - HG3 PRO 112 far 0 89 0 - 7.9-8.6 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.6-8.7 H VAL 88 - HG3 PRO 412 far 0 89 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.7 549=92, 3814/2.3=79...(8) H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.8-7.0 H VAL 88 - HD2 PRO 112 far 0 89 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.8 549/1.8=93, 3814/2.3=82...(6) H VAL 88 - HD3 PRO 112 far 0 89 0 - 5.9-6.6 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.89 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.91: H GLU 114 + HG2 GLU 113 OK 91 93 98 100 4.6-4.9 3828/3.0=86, 3826/3.0=81...(5) H GLU 85 - HG2 GLU 413 far 0 60 0 - 6.5-7.6 H LEU 118 - HG2 GLU 113 far 0 97 0 - 8.4-9.9 H GLN 82 - HG2 GLU 413 far 0 99 0 - 9.3-10.4 Violated in 3 structures by 0.01 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.86: H GLU 113 + HG2 GLU 113 OK 86 93 93 100 3.0-4.3 1266=86, 1268/3.0=72...(10) H VAL 88 - HG2 GLU 413 far 0 89 0 - 7.4-8.6 Violated in 1 structures by 0.01 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.50 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 4.4-5.3 3828/3.0=95, 3817/1.8=93...(5) H GLU 85 - HG3 GLU 413 far 0 60 0 - 5.9-7.7 H GLN 82 - HG3 GLU 413 far 0 99 0 - 8.3-10.1 H LEU 118 - HG3 GLU 113 far 0 97 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.41 A increased from 4.15 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.5-4.4 1267=100, 1266/1.8=90...(8) H VAL 88 - HG3 GLU 413 far 0 68 0 - 7.6-8.7 H GLY 110 - HG3 GLU 113 far 0 92 0 - 9.8-11.4 Violated in 1 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 3.0=100 H VAL 88 - HA ARG 66 far 0 46 0 - 5.1-6.2 H GLU 113 - HA ARG 366 far 0 49 0 - 8.5-9.9 H VAL 88 - HA GLU 413 far 0 89 0 - 9.0-9.8 H GLY 110 - HA GLU 113 far 0 73 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.5 3.5=100 H LEU 118 - HA GLU 113 far 0 100 0 - 7.3-7.6 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 8.1-8.7 H GLN 82 - HA ARG 66 far 0 49 0 - 8.5-9.0 H GLU 114 - HA ARG 366 far 0 56 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.56: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.5 3.5=100 QE PHE 47 - HA ARG 66 far 0 34 0 - 5.0-5.5 H GLU 67 - HA GLU 413 far 0 99 0 - 6.3-7.1 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 8.5-9.4 QE PHE 47 - HA GLU 413 far 0 71 0 - 9.0-9.7 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.80: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.8-4.0 3.0/3842=72, 975=53...(12) H LEU 68 - HA ARG 66 far 0 49 0 - 4.8-5.0 H LEU 89 - HA ARG 66 far 0 43 0 - 7.9-8.8 H LEU 68 - HA GLU 413 far 0 93 0 - 8.6-9.5 H LEU 89 - HA GLU 113 far 0 85 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.8-2.9 3.0=100 H ARG 66 - HA GLU 413 far 0 98 0 - 4.9-5.8 H GLU 81 - HA ARG 66 far 0 37 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 1 out of 7 assignments used, quality = 0.75: H GLU 114 + HB3 GLU 113 OK 75 76 100 98 2.5-3.6 1280=75, 3828/1.8=74...(5) H GLN 82 - HB3 GLU 81 far 5 47 10 - 3.8-4.1 H GLU 85 - HB3 GLU 81 far 0 33 0 - 4.4-5.4 H GLU 85 - HB3 GLU 413 far 0 83 0 - 8.1-9.7 H LEU 118 - HB3 GLU 113 far 0 85 0 - 8.2-8.7 H GLU 114 - HB3 GLU 381 far 0 30 0 - 9.3-12.0 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.8-3.6 1269=95, 1268/1.8=88...(9) H GLU 113 - HB3 GLU 381 far 0 46 0 - 7.5-10.1 H GLY 110 - HB3 GLU 113 far 0 92 0 - 8.8-9.9 H VAL 88 - HB3 GLU 81 far 0 26 0 - 9.0-9.8 H VAL 88 - HB3 GLU 413 far 0 68 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.89: H GLU 114 + HB2 GLU 113 OK 89 93 100 96 2.6-3.5 3826/1.8=67, 4.6=51...(5) H GLN 82 - HB2 GLU 81 poor 16 65 25 - 3.0-4.3 H GLU 85 - HB2 GLU 81 far 0 33 0 - 5.2-6.0 H GLU 85 - HB2 GLU 413 far 0 60 0 - 7.6-9.5 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.7-9.3 H GLU 114 - HB2 GLU 381 far 0 57 0 - 8.8-12.5 H GLN 82 - HB2 GLU 413 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-2.4 4.1=79, 3827/1.8=71...(10) H GLU 113 - HB2 GLU 381 far 0 57 0 - 7.5-10.9 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.5-9.4 H VAL 88 - HB2 GLU 413 far 0 89 0 - 9.8-11.0 H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.9-10.5 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 4 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 3.6-3.6 3.9=97, 1050/1.8=86...(8) H ARG 66 - HB3 GLU 413 far 0 89 0 - 4.6-6.9 H GLU 81 - HB3 GLU 413 far 0 92 0 - 8.6-10.1 H ARG 66 - HB3 GLU 81 far 0 37 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.3-2.8 3.9=96, 3830/1.8=72...(8) H ARG 66 - HB2 GLU 413 far 0 98 0 - 6.1-6.9 H GLU 81 - HB2 GLU 413 far 0 76 0 - 8.2-9.8 H ARG 66 - HB2 GLU 81 far 0 63 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 62 + HG2 GLU 413 OK 91 99 93 100 4.5-5.7 2.1/8211=96, 2.1/3840=81...(7) QD1 LEU 62 - HG2 GLU 113 far 0 99 0 - 7.2-8.3 Violated in 2 structures by 0.02 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG2 GLU 413 OK 100 100 100 100 2.8-4.0 8211=96, 3834/1.8=82...(7) QD2 LEU 62 - HG2 GLU 113 far 0 100 0 - 6.8-8.3 QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 62 + HG3 GLU 413 OK 94 95 100 100 3.3-4.6 8211/1.8=83, 8156/491=74...(6) QD2 LEU 62 - HG3 GLU 113 far 0 95 0 - 6.8-8.7 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - HG3 GLU 413 far 0 89 0 - 4.9-6.8 QD1 LEU 62 - HG3 GLU 113 far 0 89 0 - 7.6-9.1 Violated in 20 structures by 1.74 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + HA GLU 413 OK 99 100 100 100 3.4-3.8 8213=62, 2.1/3837=57...(12) QD1 LEU 73 - HA ARG 66 far 0 54 0 - 4.7-5.2 QD2 LEU 62 - HA ARG 66 far 0 57 0 - 6.3-6.7 QD2 LEU 62 - HA GLU 113 far 0 100 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 4.94 A increased from 3.95 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 413 OK 99 99 100 100 3.8-5.0 2.1/8156=91...(13) QD1 LEU 62 - HA GLU 113 far 0 99 0 - 7.0-7.7 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 7.9-8.6 QD1 LEU 62 - HA ARG 366 far 0 55 0 - 9.9-10.8 Violated in 3 structures by 0.01 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.19 A increased from 4.88 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 116 + HG2 GLU 113 OK 88 93 100 95 4.0-5.0 3842/1429=86...(3) HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 116 - HG3 GLU 113 far 0 100 0 - 5.1-5.9 Violated in 20 structures by 1.22 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.37 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.99: HG LEU 62 + HG2 GLU 413 OK 99 99 100 100 4.5-5.5 2.1/8211=95, 2.1/3832=75...(6) QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.5-7.0 HG LEU 62 - HG2 GLU 113 far 0 99 0 - 8.8-10.5 Violated in 2 structures by 0.01 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 5.43 A increased from 4.83 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 63 + HG2 GLU 413 OK 90 100 100 90 3.3-5.4 1696/4.2=73, 3.0/896=63 QB ALA 117 - HG2 GLU 113 far 0 71 0 - 5.6-7.5 HG3 ARG 70 - HG2 GLU 413 far 0 85 0 - 9.1-10.7 Violated in 2 structures by 0.00 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 116 + HA GLU 113 OK 92 93 100 98 2.9-3.1 1623=86, 3.0/3824=42...(10) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.3-8.3 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 7.6-9.1 QB ALA 116 - HA ARG 366 far 0 49 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.82 A increased from 3.40 A): 1 out of 5 assignments used, quality = 0.51: QG2 VAL 88 + HA ARG 66 OK 51 53 100 96 3.2-3.7 8231/2.5=72, 944/3.0=56...(5) QG2 VAL 88 - HA GLU 413 far 0 97 0 - 4.7-5.8 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 7.5-8.1 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 0 out of 9 assignments used, quality = 0.00: QG1 VAL 88 - HA GLU 413 far 0 100 0 - 5.2-6.1 QG1 VAL 88 - HA ARG 66 far 0 58 0 - 5.8-6.3 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 6.7-9.1 QG1 VAL 88 - HA GLU 113 far 0 100 0 - 6.9-7.3 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 7.4-7.7 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.8-8.5 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 9.4-10.5 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 9.5-10.2 Violated in 20 structures by 0.72 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 9.2-10.8 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 5 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 413 far 0 63 0 - 4.1-6.0 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 8.4-11.0 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 8.4-10.4 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 8.7-11.6 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 6 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.5-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 4.6-6.8 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 6.9-8.6 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 7.3-8.9 HG3 GLN 64 - HB3 GLU 413 far 0 99 0 - 8.2-10.9 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 8.5-12.2 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 11 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-2.8 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 42 43 100 100 2.3-3.0 3.0=99, 1375/3.0=29...(8) HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 4.1-5.3 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 6.2-8.9 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 6.3-8.5 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 7.0-7.8 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 8.2-10.0 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 8.7-10.5 HG3 GLU 81 - HB3 GLU 413 far 0 97 0 - 8.8-11.6 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 8.8-9.3 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 5.0-5.9 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.2-7.7 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 6.2-8.9 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 7.3-8.2 HB3 PRO 112 - HG3 GLU 413 far 0 97 0 - 8.5-10.2 Violated in 3 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.98: HB2 GLU 113 + HG3 GLU 113 OK 98 99 100 99 2.2-3.0 3.0=97, 3.0/491=40...(7) HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 5.8-8.9 QB GLN 82 - HG3 GLU 413 far 0 71 0 - 9.4-11.2 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 4.7-5.6 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 5.5-7.3 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 6.7-7.3 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 6.9-8.6 HB3 PRO 112 - HG2 GLU 413 far 0 97 0 - 8.2-9.8 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.0-10.2 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.6-2.9 3.0=100 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 7.0-9.6 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 9.0-10.6 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 12 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.9-4.7 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 5.3-6.2 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.6 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 5.9-8.3 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.3-6.7 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.5-8.1 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.6-8.1 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 8.2-9.9 HB3 GLU 81 - HA GLU 413 far 0 83 0 - 8.7-11.0 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 9.3-9.9 QB ALA 61 - HA GLU 113 far 0 68 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.8-6.5 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.8-9.2 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 6.5-9.0 HB3 GLU 113 - HB2 GLU 381 far 0 67 0 - 7.2-10.7 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 7.2-8.0 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 8.4-9.1 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.5-9.3 HG LEU 122 - QB GLU 99 far 0 49 0 - 8.6-9.9 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 9.4-12.3 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 9.4-15.4 HB3 PRO 112 - HB2 GLU 381 far 0 61 0 - 9.9-12.1 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + QB GLU 114 OK 97 100 100 97 3.3-4.3 3867/2.5=59, 3862/2.5=56...(6) Violated in 3 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.96: H SER 111 + QB GLU 114 OK 96 100 100 96 3.1-3.6 566/1282=45, 1259/2.5=44...(9) H GLN 107 - QB GLU 114 far 0 98 0 - 9.7-10.6 Violated in 3 structures by 0.01 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.2 3.5=96, 534/1282=58...(11) H LEU 118 - QB GLU 114 far 0 100 0 - 5.7-6.2 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.4-2.7 1282=98, 534/1277=62...(12) H GLY 121 - QB GLU 114 far 0 83 0 - 9.1-9.4 H GLY 128 - QB GLU 114 far 0 99 0 - 9.4-20.8 H GLN 91 - QB GLU 114 far 0 63 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.4-4.6 565/1282=92, 3874/2.5=90...(5) H LEU 89 - QB GLU 114 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.35 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.98: H GLU 113 + QB GLU 114 OK 98 100 100 98 4.2-4.4 535/1277=72, 564/1282=63...(6) H GLY 110 - QB GLU 114 far 0 95 0 - 4.5-4.9 Violated in 1 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 2.3-3.2 3867/1.8=83, 3856/2.5=82...(6) Violated in 0 structures by 0.00 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 5.06 A increased from 4.49 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 4.5-4.8 3857/2.5=96, 1259/1.8=92...(7) H GLN 107 - HG3 GLU 114 far 0 98 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 4.29 A increased from 3.81 A): 1 out of 3 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 4.2-4.3 1277/2.5=92, 2.9/502=81...(7) H LEU 118 - HG3 GLU 114 far 7 99 8 - 4.3-4.9 H ARG 123 - QG GLU 354 far 0 60 0 - 9.4-11.3 Violated in 2 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 3.2-3.5 1282/2.5=89, 3870/1.8=79...(10) H GLY 121 - HG3 GLU 114 far 0 81 0 - 8.1-8.6 H GLY 128 - HG3 GLU 114 far 0 98 0 - 8.2-20.8 H VAL 104 - QG GLU 354 far 0 83 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 5.28 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.93: H GLY 110 + HG3 GLU 114 OK 93 93 100 100 5.1-5.2 3871/1.8=83, 3.6/3862=69...(7) H GLU 113 - HG3 GLU 114 far 0 99 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 2.0-2.7 3856/2.5=78, 3862/1.8=75...(6) Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 4.1-4.4 1259=100, 3857/2.5=88...(8) H GLN 107 - HG2 GLU 114 far 0 98 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 - HG2 GLU 114 far 0 95 0 - 4.4-4.5 H LEU 118 - HG2 GLU 114 far 0 98 0 - 6.0-6.6 Violated in 20 structures by 0.88 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 3.8-4.2 1282/2.5=88, 1281=84...(11) H GLY 128 - HG2 GLU 114 far 0 99 0 - 8.5-22.3 H GLY 121 - HG2 GLU 114 far 0 83 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.92 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.75: H GLY 110 + HG2 GLU 114 OK 75 76 100 99 4.5-4.8 3866/1.8=67, 1252=67...(7) H GLU 113 - HG2 GLU 114 far 0 95 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 118 - HA GLU 114 far 0 100 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.2-8.6 H GLY 121 - HA TYR 352 far 0 34 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 4.06 A increased from 3.61 A): 1 out of 3 assignments used, quality = 0.93: H ALA 116 + HA GLU 114 OK 93 100 95 97 3.8-4.0 565/3.6=65, 533/577=47...(6) H GLN 59 - HA TYR 52 far 0 58 0 - 6.1-6.8 H GLN 59 - HA TYR 352 far 0 58 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.21 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 5.1-5.2 536/2.9=89, 3861/2.5=83...(5) H GLY 110 - HA GLU 114 far 0 76 0 - 7.2-7.5 Violated in 1 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 2 out of 10 assignments used, quality = 0.94: QD2 LEU 118 + HG3 GLU 114 OK 86 98 100 88 2.4-2.8 3880/2.5=44, 3879/1.8=42...(7) QD1 LEU 118 + HG3 GLU 114 OK 57 68 100 84 3.0-3.7 ~3880=28, ~3879=27...(8) QD1 ILE 100 - QG GLU 354 poor 14 66 85 24 1.9-4.1 8117=9, 3485/2190=7...(6) HB3 LEU 96 - QG GLU 354 far 0 92 0 - 3.7-6.9 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 4.4-6.4 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.5-7.7 QD1 ILE 100 - QG GLU 54 far 0 66 0 - 8.1-8.9 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 9.6-10.7 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 9.7-13.4 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 6 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 7.5-10.5 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 8.0-10.8 HG2 GLU 60 - HG3 GLU 414 far 0 96 0 - 8.7-10.7 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 9.2-12.5 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 9.2-12.5 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 3 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.9-6.6 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 4.08 A increased from 3.84 A): 2 out of 3 assignments used, quality = 0.93: QD2 LEU 118 + HG2 GLU 114 OK 88 98 100 90 3.5-3.9 3880/2.5=57, 3876/1.8=48...(5) QD1 LEU 118 + HG2 GLU 114 OK 37 68 60 91 3.6-4.5 ~3880=37, 3876/1.8=32...(7) QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.52 A increased from 4.25 A): 1 out of 6 assignments used, quality = 0.94: QD2 LEU 118 + QB GLU 114 OK 94 98 100 95 4.2-4.5 3879/2.5=55, 3882/2.5=48...(7) QD1 LEU 118 - QB GLU 114 far 10 68 15 - 4.5-5.1 QD1 LEU 93 - QB GLU 114 far 0 60 0 - 6.8-8.2 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 8.0-8.4 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 8.8-9.6 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 114 far 0 98 0 - 7.2-7.9 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 7.8-8.1 QG2 VAL 88 - HA GLU 414 far 0 98 0 - 8.4-9.5 QG1 VAL 119 - HA TYR 52 far 0 65 0 - 9.3-10.2 Violated in 20 structures by 2.41 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.53 A increased from 4.03 A): 1 out of 13 assignments used, quality = 0.55: QD2 LEU 118 + HA GLU 114 OK 55 63 100 87 4.0-4.4 3880/2.5=48, 1297/577=38...(5) QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.9-7.8 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.2-7.7 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 8.0-8.5 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 8.4-9.0 QD2 LEU 122 - HA TYR 352 far 0 52 0 - 8.7-10.8 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 9.2-10.1 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 9.2-10.1 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 9.4-9.8 QD1 LEU 122 - HA TYR 352 far 0 53 0 - 9.5-10.4 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.5-10.4 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 9.6-10.8 QQG VAL 104 - HA TYR 52 far 0 58 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 2.3-3.0 3959=96, 2.1/3960=71...(8) QG1 VAL 119 - HA ALA 115 far 0 92 0 - 4.6-5.1 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 13 assignments used, quality = 0.87: QD2 LEU 118 + HA ALA 115 OK 69 92 78 98 3.0-3.8 2.1/3942=55, 2.1/3888=49...(11) QD1 LEU 118 + HA ALA 115 OK 59 61 100 98 1.9-2.9 3942=56, 2.1/3888=49...(13) QD1 LEU 93 - HA ALA 115 far 0 53 0 - 4.1-5.2 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.3-6.3 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.3-5.9 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 6.3-7.3 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 6.8-8.1 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.8-8.5 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.0-8.8 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 8.1-9.2 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 8.3-9.3 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 8.3-9.4 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 5.20 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 62 + HA ALA 416 OK 92 92 100 100 4.4-5.1 1619/2.1=96, 2305/3.0=78...(7) QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.5-8.0 QD1 LEU 62 - HA ALA 116 far 0 92 0 - 6.9-8.3 QD1 LEU 62 - HA ALA 115 far 0 84 0 - 9.0-10.7 Violated in 1 structures by 0.00 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 62 - HA ALA 416 far 0 97 0 - 6.5-6.7 QD2 LEU 62 - HA ALA 415 far 0 89 0 - 8.0-8.7 QD2 LEU 62 - HA ALA 116 far 0 97 0 - 8.3-8.7 QD2 LEU 62 - HA ALA 115 far 0 89 0 - 9.7-10.2 Violated in 20 structures by 0.88 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 10 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.0-3.1 1682/2.1=76, ~1685=55...(16) HB2 LEU 62 - HA ALA 416 far 12 94 13 - 4.0-4.6 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.2-7.4 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.4-8.1 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 7.0-7.5 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.2-8.7 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 8.9-10.7 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 9.0-13.3 HG LEU 89 - HA ALA 116 far 0 61 0 - 9.3-10.7 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 16 assignments used, quality = 0.91: HG LEU 118 + HA ALA 115 OK 91 92 100 99 1.7-2.2 2.1/3942=79, 2.1/3937=64...(10) HG LEU 118 - HA ALA 116 far 0 84 0 - 4.6-5.4 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 5.9-7.7 QB ALA 61 - HA ALA 416 far 0 61 0 - 5.9-6.3 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 7.3-8.1 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.3-8.1 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.5-8.2 QB ALA 61 - HA ALA 116 far 0 61 0 - 7.5-8.1 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.7-8.1 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.8-8.0 HG LEU 122 - HA ALA 116 far 0 84 0 - 8.1-8.5 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 8.6-9.7 HG LEU 122 - HA ALA 115 far 0 92 0 - 8.6-9.2 QB ALA 61 - HA ALA 115 far 0 68 0 - 9.3-10.0 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.6-10.0 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.67 A increased from 3.45 A): 2 out of 12 assignments used, quality = 0.94: HG2 PRO 109 + HA ALA 115 OK 87 92 95 100 3.3-4.2 1.8/3887=64, ~1682=45...(15) QB GLN 59 + HA ALA 416 OK 52 77 78 87 3.2-4.0 1620/2.1=59, 170/117=50...(4) QB GLU 114 - HA ALA 115 far 0 76 0 - 4.2-4.3 QB GLN 59 - HA ALA 415 far 0 85 0 - 6.7-7.7 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.9-7.5 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.9-7.0 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 7.5-8.6 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.7-8.1 QB GLN 59 - HA ALA 116 far 0 77 0 - 8.6-9.5 QB GLN 105 - HA ALA 115 far 0 100 0 - 8.9-9.9 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 9.4-10.0 HB3 PRO 58 - HA ALA 116 far 0 82 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 9 assignments used, quality = 0.87: HG3 GLU 114 + HA ALA 115 OK 81 92 100 89 3.1-3.4 3865/3.0=45, ~3870=30...(7) HB VAL 119 + HA ALA 116 OK 32 98 33 100 3.0-5.6 3960=96, 2.1/3959=67...(6) HB VAL 119 - HA ALA 115 far 0 92 0 - 6.2-8.4 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 6.8-7.0 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 7.3-8.3 HB2 GLN 64 - HA ALA 416 far 0 78 0 - 8.0-8.6 HG2 PRO 58 - HA ALA 116 far 0 100 0 - 8.8-10.4 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 8.9-10.3 HG2 PRO 58 - HA ALA 416 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 1 out of 9 assignments used, quality = 0.96: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.5-1.8 117=93, 1656/2.1=68...(11) QD PHE 92 - HA ALA 116 far 0 93 0 - 4.0-4.3 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.7-5.6 HZ PHE 92 - HA ALA 115 far 0 88 0 - 5.9-6.4 HE22 GLN 59 - HA ALA 116 far 0 97 0 - 6.0-7.1 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 6.9-8.3 HE22 GLN 59 - HA ALA 416 far 0 97 0 - 7.4-8.8 QD PHE 92 - HA ALA 416 far 0 93 0 - 9.0-9.8 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.83: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.2-2.5 2.2/117=84, 1657/2.1=71...(11) QE PHE 92 - HA ALA 115 far 0 75 0 - 4.3-5.5 QD PHE 50 - HA ALA 416 far 0 100 0 - 8.2-8.6 QE PHE 92 - HA ALA 416 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 6 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.5-3.5 3.6=100 H GLN 59 - HA ALA 416 far 0 89 0 - 5.8-6.5 H LEU 89 - HA ALA 115 far 0 95 0 - 8.7-9.4 H GLN 59 - HA ALA 116 far 0 89 0 - 9.5-10.2 H LEU 89 - HA ALA 116 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 92 97 100 95 3.4-3.7 586=59, 1305/3937=50...(5) H LEU 118 + HA ALA 116 OK 85 89 100 95 3.6-4.0 574/3.6=63, 531/584=60...(5) H GLU 114 - HA ALA 115 far 0 99 0 - 5.1-5.2 H GLU 114 - HA ALA 116 far 0 93 0 - 6.5-6.8 H ARG 123 - HA ALA 116 far 0 79 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.8 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.3-5.3 H GLY 121 - HA ALA 116 far 0 91 0 - 6.3-6.8 H GLY 121 - HA ALA 115 far 0 97 0 - 7.5-7.9 H VAL 104 - HA ALA 115 far 0 97 0 - 8.2-9.1 H GLY 128 - HA ALA 115 far 0 90 0 - 9.0-19.5 H VAL 104 - HA ALA 116 far 0 91 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.91: QB ALA 116 + HA ALA 117 OK 91 96 100 95 3.6-3.8 1294/2.9=78, 1624=54...(4) QG2 THR 56 - HA GLU 53 far 0 70 0 - 4.6-5.2 QG2 THR 56 - HA ALA 417 far 0 73 0 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 8 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 3.9-4.6 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.5-7.8 HB VAL 104 - HA ALA 117 far 0 97 0 - 7.8-9.9 QB ARG 123 - HA ALA 117 far 0 100 0 - 8.0-8.6 QB ARG 123 - HA GLU 353 far 0 98 0 - 8.2-9.9 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.9-10.3 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.15 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.50: HB3 ASP 120 + HA ALA 117 OK 50 60 100 83 3.2-4.1 1485=58, 4.1/625=43, 1487/2.1=30 HG2 GLN 64 - HA ALA 417 far 0 78 0 - 4.5-6.1 Violated in 0 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 0 out of 5 assignments used, quality = 0.00: HB2 ASP 120 - HA ALA 117 far 0 100 0 - 3.9-4.7 QB TYR 52 - HA GLU 53 far 0 79 0 - 4.7-5.1 QB TYR 52 - HA GLU 353 far 0 79 0 - 8.8-11.0 QB TYR 52 - HA ALA 417 far 0 83 0 - 9.1-10.9 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 9.1-9.5 Violated in 20 structures by 0.42 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.51: HG2 GLN 64 + QB ALA 63 OK 51 54 100 95 2.7-3.7 2339/3.7=57, 895/3.0=42...(7) HB3 ASP 120 - QB ALA 117 far 0 78 0 - 4.3-5.2 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 4.8-5.6 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA ALA 417 far 0 71 0 - 7.2-7.7 H ALA 61 - HA GLU 53 far 0 67 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 71 - QB ALA 63 far 0 61 0 - 8.7-9.7 H GLU 85 - QB ALA 63 far 0 64 0 - 9.4-11.0 HE21 GLN 71 - QB ALA 417 far 0 99 0 - 9.8-10.7 Violated in 20 structures by 5.26 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.94 A increased from 3.32 A): 2 out of 2 assignments used, quality = 0.96: H ASP 120 + HA ALA 117 OK 80 96 100 83 3.6-3.9 625=63, 1494/1485=54 H ALA 55 + HA GLU 53 OK 80 100 90 89 3.7-5.0 810/3.0=47, 4.7/718=43...(6) Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.50 A increased from 4.74 A): 2 out of 4 assignments used, quality = 0.89: H GLY 121 + HB2 LEU 118 OK 84 87 100 97 4.9-5.4 1857/3.0=91, 3909/1.8=46...(4) H VAL 104 + HB2 LEU 118 OK 30 87 35 99 5.1-6.5 ~3593=73, ~3586=62...(7) H ALA 115 - HB2 LEU 118 far 0 100 0 - 5.7-7.2 H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.4-16.1 Violated in 0 structures by 0.00 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: Violated in 20 structures by 2.97 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.50 A increased from 4.73 A): 2 out of 5 assignments used, quality = 0.95: H GLY 121 + HB3 LEU 118 OK 85 87 100 98 4.9-5.4 1857/3.0=91, 3907/1.8=60...(4) H VAL 104 + HB3 LEU 118 OK 65 87 75 100 4.5-5.9 3.3/3593=88, 3.0/3586=82...(7) H GLY 128 - HB3 LEU 118 far 0 99 0 - 5.9-15.3 H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 108 - HG LEU 118 far 0 87 0 - 6.3-7.3 HB2 SER 111 - HG LEU 118 far 0 96 0 - 7.5-9.3 HA LEU 122 - HG LEU 118 far 0 95 0 - 7.8-8.7 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 7.9-8.7 Violated in 20 structures by 1.92 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - HG LEU 118 far 0 96 0 - 6.1-6.8 Violated in 20 structures by 2.62 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.9-2.6 1305/2.1=74, 3921/2.1=62...(11) H GLU 114 - HG LEU 118 far 0 97 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: H ALA 115 + HG LEU 118 OK 98 99 100 100 4.1-4.3 3.0/3888=70, 3922/2.1=64...(9) H GLY 121 - HG LEU 118 far 0 97 0 - 5.8-6.4 H VAL 104 - HG LEU 118 far 0 97 0 - 7.2-8.4 H GLY 128 - HG LEU 118 far 0 92 0 - 7.7-18.0 Violated in 0 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.20 A increased from 4.62 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 4.0-5.2 2.7/3934=94, 4.0/3933=80...(7) HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 6.7-7.4 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.8-7.3 HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 8.3-9.7 Violated in 1 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 107 - QD2 LEU 118 far 0 100 0 - 4.7-6.0 H GLN 107 - QD2 LEU 118 far 0 85 0 - 5.4-6.3 H SER 111 - QD2 LEU 118 far 0 65 0 - 5.9-6.3 Violated in 17 structures by 0.24 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.4-2.9 1305=99, 3.0/887=69...(10) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.82 A increased from 4.06 A): 2 out of 4 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 89 99 90 100 4.6-5.0 3.0/3937=83, 3913/2.1=82...(14) H GLY 121 + QD2 LEU 118 OK 89 97 98 94 4.3-4.8 619/887=82, 3907/3.2=38...(4) H GLY 128 - QD2 LEU 118 far 9 92 10 - 4.5-14.5 H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 3.3-4.4 2.7/3936=92, 4.0/3935=80...(9) QD PHE 92 - QD1 LEU 118 far 9 87 10 - 5.1-6.3 HZ PHE 92 - QD1 LEU 118 far 0 99 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.84: H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.7-4.3 3.4/3935=79, 4.5/3936=58...(9) HE21 GLN 107 - QD1 LEU 118 far 10 100 10 - 4.6-5.4 H SER 111 - QD1 LEU 118 far 0 65 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.94: H LEU 118 + QD1 LEU 118 OK 94 99 95 100 3.6-4.0 1305/2.1=82, 3912/2.1=76...(11) H GLU 114 - QD1 LEU 118 far 0 97 0 - 6.0-6.6 Violated in 2 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.84 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.90: H ALA 115 + QD1 LEU 118 OK 90 90 100 100 4.2-4.8 3.0/3942=90, 3913/2.1=80...(17) H VAL 104 - QD1 LEU 118 far 2 100 3 - 4.9-5.9 H GLY 128 - QD1 LEU 118 far 0 76 0 - 5.2-14.9 H GLY 121 - QD1 LEU 118 far 0 100 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 - QD1 LEU 118 far 0 100 0 - 5.8-7.1 H LEU 62 - QD1 LEU 418 far 0 97 0 - 9.4-10.6 H GLN 64 - QD1 LEU 418 far 0 100 0 - 9.7-10.4 Violated in 20 structures by 1.83 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 109 + QD1 LEU 118 OK 98 100 100 99 2.2-3.2 3.6/3940=60, 2.3/3685=52...(12) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 4.5-5.8 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 5 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 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 4.5-5.8 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 7.7-8.7 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.4 3.2=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 4.6-6.5 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 5.7-10.4 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.9-6.3 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.4-8.4 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.5-8.0 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 7.6-8.8 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 9.4-10.6 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 8 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD1 LEU 118 far 3 65 5 - 2.5-5.0 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.1-6.5 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 6.0-7.6 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 6.2-6.8 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.4-8.5 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 7.7-11.3 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.98: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.2-2.6 3.2=85, 3.0/886=32...(9) HG2 PRO 109 - QD1 LEU 118 far 0 92 0 - 3.2-3.6 QB GLU 114 - QD1 LEU 118 far 0 99 0 - 4.5-5.1 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 5.0-7.8 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 6.0-6.7 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 6.7-8.0 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.6-9.5 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 8.8-9.5 QB GLU 67 - QD1 LEU 418 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 1 out of 8 assignments used, quality = 0.99: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.3-3.2 3.2=100 QB GLU 114 - QD2 LEU 118 far 0 95 0 - 4.2-4.5 HG2 PRO 109 - QD2 LEU 118 far 0 81 0 - 5.0-5.8 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 7.1-9.9 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 7.4-8.5 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 8.2-8.7 QB GLU 67 - QD2 LEU 418 far 0 100 0 - 8.2-8.9 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.93: QB GLN 107 + QD2 LEU 118 OK 93 100 95 98 2.7-3.6 3935/2.1=71, 2.1/3934=63...(8) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 5.8-10.6 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 8.1-16.0 Violated in 2 structures by 0.02 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.99: QG GLN 107 + QD2 LEU 118 OK 99 100 100 99 1.8-3.0 2.1/3933=73, 3936/2.1=69...(10) HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 8.4-9.5 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.98: QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.7-2.0 3933/2.1=62, 2.1/3936=58...(9) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 7.2-11.6 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.9-3.0 2.1/3935=77, 3934/2.1=68...(12) HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 8.5-10.9 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 99 3.0-3.8 3942/2.1=80, 3888/2.1=65...(11) QA GLY 121 - QD2 LEU 118 far 3 68 5 - 3.9-4.4 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 4.0-14.5 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.3-5.9 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 7.0-7.8 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 7.2-8.1 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 7.4-8.1 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.4-9.1 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 0 out of 6 assignments used, quality = 0.00: QA GLY 128 - QD2 LEU 118 far 4 73 5 - 4.0-12.9 HA VAL 104 - QD2 LEU 118 far 2 89 3 - 4.1-5.2 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 6.6-13.2 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 7.1-7.4 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 7.4-7.7 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 9.2-9.7 Violated in 19 structures by 0.56 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 - QD2 LEU 118 far 0 76 0 - 5.1-5.6 Violated in 20 structures by 1.03 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.73: HD2 PRO 109 + QD1 LEU 118 OK 73 76 100 96 3.1-3.3 3.6/3924=42, 3675=40...(12) Violated in 0 structures by 0.00 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.85: HA VAL 104 + QD1 LEU 118 OK 85 99 98 87 2.6-3.8 3586/3.2=38...(9) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.0-6.5 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.8-8.5 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.3-9.0 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.7-10.2 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 9.7-11.5 Violated in 3 structures by 0.01 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 8 assignments used, quality = 0.96: HA ALA 115 + QD1 LEU 118 OK 96 99 100 97 1.9-2.9 3937/2.1=53, 3888/2.1=53...(13) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.9-5.8 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 5.0-14.6 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.3-6.3 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.8-6.2 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 6.8-8.0 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 8.0-9.5 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 - HG LEU 118 far 0 100 0 - 5.9-6.3 Violated in 20 structures by 1.73 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.23: HG LEU 96 + HA VAL 119 OK 23 76 30 99 3.5-5.7 2.1/3947=47, 2.1/3948=38...(13) HB3 ARG 103 - HA VAL 119 far 0 85 0 - 5.3-7.4 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 8.7-11.4 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 9.2-10.1 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.3-10.1 QB ALA 61 - HA VAL 119 far 0 100 0 - 9.4-10.4 Violated in 13 structures by 1.02 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.48 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.91: HB3 LEU 122 + HA VAL 119 OK 91 99 93 100 5.1-5.5 1879=97, 3.2/4006=96...(5) HG12 ILE 100 - HA VAL 119 far 0 100 0 - 6.9-7.8 QB ALA 63 - HA VAL 419 far 0 63 0 - 7.2-8.1 Violated in 2 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 3 out of 7 assignments used, quality = 0.81: QD1 LEU 122 + HA VAL 119 OK 55 63 100 88 1.8-2.0 4006=51, 2.1/4002=41...(6) QG2 ILE 100 + HA VAL 119 OK 45 100 70 65 2.7-3.5 1610/3.2=37...(4) QQG VAL 104 + HA VAL 119 OK 24 71 95 36 1.8-3.3 3591/3947=17...(4) QD2 LEU 122 - HA VAL 119 far 0 60 0 - 3.3-4.2 QD1 ILE 100 - HA VAL 119 far 0 89 0 - 4.8-5.6 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.5-6.3 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 2.5-3.5 2.1/3944=94...(14) Violated in 0 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.7-4.5 2.1/3944=98...(14) Violated in 0 structures by 0.00 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 2.0-2.6 1744=92, 2.1/3951=67...(13) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QG1 VAL 419 far 0 100 0 - 7.2-7.8 QD2 LEU 62 - QG1 VAL 119 far 0 100 0 - 8.1-8.6 Violated in 20 structures by 3.00 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.7-2.0 3319=87, 2.1/3949=62...(12) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.84: HG LEU 96 + QG1 VAL 119 OK 84 85 100 98 2.8-3.3 2.1/3951=71, 2.1/3949=69...(8) HB2 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.5-6.0 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 6.5-8.1 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 63 - QG1 VAL 419 far 0 63 0 - 5.1-5.9 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 6.5-6.8 HG12 ILE 100 - QG1 VAL 119 far 0 100 0 - 6.6-7.2 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 8.7-9.7 Violated in 20 structures by 1.22 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 122 - QG2 VAL 119 far 0 87 0 - 4.1-4.9 HB VAL 104 - QG2 VAL 119 far 0 95 0 - 5.0-6.4 QB ARG 123 - QG2 VAL 119 far 0 81 0 - 5.0-6.3 HG LEU 118 - QG2 VAL 119 far 0 87 0 - 5.2-6.9 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 6.4-8.4 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.0-7.7 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 7.5-8.8 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.8-11.6 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 8.8-11.0 Violated in 20 structures by 0.26 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.78 A increased from 3.82 A): 1 out of 5 assignments used, quality = 0.85: HG LEU 96 + QG2 VAL 119 OK 85 85 100 100 2.0-4.7 3952/2.1=98, 2.1/1753=97...(10) HB2 LEU 122 - QG2 VAL 119 far 0 99 0 - 5.9-6.4 HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 6.5-8.9 HG LEU 96 - QG2 VAL 419 far 0 85 0 - 9.4-12.1 QB ARG 66 - QG2 VAL 419 far 0 99 0 - 9.6-11.6 Violated in 1 structures by 0.00 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.89: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.5-3.4 1491=84, 1489/2.1=81...(5) QB TYR 52 - QG2 VAL 419 far 5 100 5 - 4.8-6.0 QB TYR 52 - QG2 VAL 119 far 0 100 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 99 2.1-2.5 3.2=93, 2.9/3969=52...(11) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.98: HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 2.3-3.0 3883=87, 3960/2.1=69...(8) HA ALA 115 - QG1 VAL 119 far 0 81 0 - 4.6-5.1 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.2-8.1 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.30: HA ALA 116 + HB VAL 119 OK 30 98 33 95 3.0-5.6 3959/2.1=66, 1759/2.1=45...(6) HA ALA 115 - HB VAL 119 far 0 81 0 - 6.2-8.4 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.8-12.1 Violated in 15 structures by 1.43 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 4.0-4.4 616=99, 1329/4006=81...(11) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 7.5-8.7 HE21 GLN 64 - HA VAL 419 far 0 100 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.8 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 2 assignments used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 H ALA 55 - HA VAL 419 far 0 100 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 5.50 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.85: HZ PHE 92 + HB VAL 119 OK 85 99 85 100 3.5-5.7 174/2.1=99, 169=97...(9) QD PHE 92 - HB VAL 119 far 6 83 8 - 5.5-6.6 HE22 GLN 59 - HB VAL 119 far 0 90 0 - 7.3-9.5 HE22 GLN 64 - HB VAL 419 far 0 65 0 - 7.6-9.9 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 8.1-10.1 HE22 GLN 59 - HB VAL 419 far 0 90 0 - 8.2-10.4 Violated in 6 structures by 0.03 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.6 1312/2.1=81, 1309=79...(8) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.01 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.5-3.9 805=94, 3981/2.1=73...(6) H ALA 55 - HB VAL 419 far 0 100 0 - 7.1-9.6 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 3 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.9-2.5 1312=96, 2.9/3958=46...(11) H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.3-8.8 H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.9-14.7 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 2 assignments used, quality = 0.94: H ASP 120 + QG1 VAL 119 OK 94 95 100 100 3.5-4.0 807=80, 806/2.1=72...(8) H ALA 55 - QG1 VAL 419 far 0 100 0 - 7.9-9.1 Violated in 3 structures by 0.01 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 9 assignments used, quality = 0.99: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 2.9-3.4 174=92, 2.2/163=66...(10) QD PHE 92 + QG1 VAL 119 OK 89 97 95 97 3.3-3.8 2.2/163=66, 3.8/174=44...(7) H LEU 96 - QG1 VAL 119 far 0 63 0 - 4.0-5.3 HE22 GLN 59 - QG1 VAL 419 far 0 99 0 - 5.8-7.5 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 6.2-7.9 HE22 GLN 59 - QG1 VAL 119 far 0 99 0 - 6.4-7.2 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 8.7-9.6 H PHE 50 - QG1 VAL 119 far 0 96 0 - 9.3-10.0 H LEU 96 - QG1 VAL 419 far 0 63 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.7-2.1 163=99, 2.2/174=69...(13) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG2 VAL 419 far 0 96 0 - 5.7-6.8 QE TYR 52 - QG2 VAL 119 far 0 96 0 - 5.8-7.4 Violated in 20 structures by 1.70 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG1 VAL 119 far 0 96 0 - 6.8-7.2 QE TYR 52 - QG1 VAL 419 far 0 96 0 - 7.2-7.5 Violated in 20 structures by 1.29 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 4.47 A increased from 3.97 A): 1 out of 8 assignments used, quality = 0.92: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 2.8-4.4 181=89, 174/2.1=85...(10) QD PHE 92 - QG2 VAL 119 far 0 97 0 - 4.8-5.7 H LEU 96 - QG2 VAL 119 far 0 63 0 - 4.9-6.7 HE22 GLN 59 - QG2 VAL 119 far 0 99 0 - 5.7-7.2 HE22 GLN 59 - QG2 VAL 419 far 0 99 0 - 6.9-8.5 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 7.4-9.1 H LEU 96 - QG2 VAL 419 far 0 63 0 - 8.5-10.4 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.9-4.1 163/2.1=92, 2.2/3976=74...(13) QD PHE 50 - QG2 VAL 419 far 0 76 0 - 6.1-6.9 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 8.1-9.3 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.4-9.1 QE PHE 92 - QG2 VAL 419 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.33 A increased from 5.02 A): 1 out of 3 assignments used, quality = 0.99: H LEU 122 + QG2 VAL 119 OK 99 100 100 100 4.9-5.3 616/3.2=81, 1328/2.1=74...(5) HE21 GLN 64 - QG2 VAL 419 poor 12 100 60 20 5.2-6.2 915/2463=20 HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 6.7-8.4 Violated in 2 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.90 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.3-3.8 1312/2.1=89, 4.1=88...(12) Violated in 0 structures by 0.00 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + QG2 VAL 119 OK 94 95 100 100 1.8-3.0 806=95, 3970/2.1=69...(9) H ALA 55 - QG2 VAL 419 far 0 100 0 - 5.6-7.1 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 3 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.6-2.7 2.9=100 HE21 GLN 64 - QA GLY 421 far 0 100 0 - 6.6-7.7 H LEU 122 - QA GLY 106 far 0 70 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.2 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.8-6.2 H VAL 104 - QA GLY 121 far 0 99 0 - 7.6-8.8 H ALA 115 - QA GLY 121 far 0 71 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.5 3.6=98, 603/3.0=58...(6) Violated in 0 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.3-2.7 1326=86, 1327/1.8=71...(16) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.6-3.6 3.9=100 H GLY 57 - HB3 LEU 422 far 0 73 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.9-2.5 1324=99, 1329/2.1=81...(13) HE21 GLN 64 - HG LEU 422 far 0 100 0 - 9.2-10.3 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.5-10.8 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 2.4-3.1 593/1324=72, 3992/2.1=72...(9) H LEU 118 - HG LEU 122 far 0 100 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H GLY 128 - HG LEU 122 far 0 99 0 - 7.1-13.9 Violated in 20 structures by 5.27 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.1-3.9 1324/2.1=91, 1329/2.1=83...(14) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.4-8.5 HE21 GLN 64 - QD2 LEU 422 far 0 100 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.2-3.1 2.9/934=84, 3989/2.1=72...(11) H GLN 82 - QD2 LEU 86 far 0 65 0 - 7.0-8.7 H LEU 118 - QD2 LEU 122 far 0 100 0 - 7.2-7.5 H GLU 114 - QD2 LEU 86 far 0 77 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.91: H ARG 103 + QD1 LEU 122 OK 91 99 100 92 3.0-4.0 3560/4007=47, 486/726=31...(11) H ILE 100 - QD1 LEU 122 far 0 100 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.0-3.4 1329=95, 1324/2.1=75...(14) HE21 GLN 64 - QD1 LEU 422 far 0 100 0 - 8.8-9.9 Violated in 1 structures by 0.00 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 - QD1 LEU 122 far 0 99 0 - 5.7-12.2 H ALA 115 - QD1 LEU 122 far 0 95 0 - 8.6-9.3 Violated in 20 structures by 3.02 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 - QD2 LEU 86 far 0 100 0 - 8.1-9.5 H LEU 68 - QD2 LEU 86 far 0 60 0 - 9.7-11.6 Violated in 20 structures by 4.41 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 QB ALA 63 - HB2 LEU 422 far 0 65 0 - 8.7-9.8 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 far 14 81 18 - 1.9-4.1 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 48 65 95 77 2.0-4.0 568/1.8=19, ~4012=17...(11) HB3 GLU 125 - HB3 LEU 122 far 0 99 0 - 4.1-7.4 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 4.2-7.2 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.8-9.2 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.4-2.5 3.0=100 QB ALA 63 - HA LEU 422 far 0 65 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 99 2.7-3.3 4006/2.1=87, 616/1324=56...(5) Violated in 0 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.68 A increased from 4.40 A): 1 out of 5 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 4.2-4.6 2.9/1324=93, 3607=86...(16) QA GLY 127 - HG LEU 122 far 0 95 0 - 6.7-11.6 HA ALA 115 - HG LEU 122 far 0 87 0 - 8.6-9.2 QA GLY 106 - HG LEU 122 far 0 100 0 - 9.1-9.9 HA GLN 105 - HG LEU 122 far 0 85 0 - 9.4-10.3 Violated in 2 structures by 0.00 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 5.01 A increased from 4.46 A): 1 out of 4 assignments used, quality = 0.65: HA LEU 118 + HG LEU 122 OK 65 100 100 65 4.7-5.0 619/1318=65 HA ARG 103 - HG LEU 122 far 0 96 0 - 6.6-7.5 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 7.2-9.1 HA GLU 60 - HG LEU 422 far 0 60 0 - 8.3-8.9 Violated in 1 structures by 0.00 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.04 A increased from 3.81 A): 1 out of 6 assignments used, quality = 0.36: HA ILE 100 + QD1 LEU 122 OK 36 96 100 38 3.1-3.9 425/2.1=27, 3461/4007=9 QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.9-5.2 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.9-6.7 HA GLN 91 - QD1 LEU 122 far 0 60 0 - 9.6-10.8 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.7-10.1 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.88: HA VAL 119 + QD1 LEU 122 OK 88 100 100 88 1.8-2.0 4002/2.1=48, 616/1329=34...(6) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 4.71 A increased from 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 103 + QD1 LEU 122 OK 100 100 100 100 3.0-4.5 3546/2.1=97, ~4012=69...(15) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 6.1-6.8 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.93: QD ARG 103 + QD2 LEU 122 OK 93 100 95 98 1.9-3.8 2.5/4012=78, 3546=63...(12) HA LEU 73 - QD2 LEU 86 far 0 72 0 - 5.7-7.9 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 6.1-6.8 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 6.1-8.0 HD2 ARG 108 - QD2 LEU 86 far 0 48 0 - 8.2-10.4 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 9.0-10.5 Violated in 1 structures by 0.01 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.2 3.2=97, 4013/2.1=66...(14) HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.7-5.5 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 8.3-10.0 QB ALA 63 - QD2 LEU 422 far 0 65 0 - 8.4-9.4 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 12 assignments used, quality = 1.00: HG LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD2 LEU 122 OK 21 83 33 80 2.0-4.4 3.0/4012=39, 3.4/4008=25...(9) HB VAL 104 - QD2 LEU 122 far 0 60 0 - 3.9-6.7 HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 4.3-7.0 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.5-7.7 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.7-8.5 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 7.8-8.2 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 7.9-9.5 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.1-9.8 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 8.9-10.3 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 9.2-11.1 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.6-11.0 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 7 assignments used, quality = 0.42: HG2 ARG 103 + QD2 LEU 122 OK 42 65 85 76 1.9-3.3 2.5/4008=37, 3555=27...(9) HB2 LEU 122 - QD2 LEU 122 far 0 96 0 - 3.1-3.2 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 4.3-7.2 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 7.0-9.1 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 8.2-9.4 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 8.5-9.7 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 8.6-11.0 Violated in 3 structures by 0.05 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.5-2.7 3.2=83, 1.8/4014=78...(14) HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 4.7-5.4 HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 5.3-6.1 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 5 assignments used, quality = 0.82: HB2 LEU 122 + QD1 LEU 122 OK 82 85 100 96 2.0-2.3 3.2=55, 1.8/4013=52...(15) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 3.6-5.9 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 8.3-9.0 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.9-9.9 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.98: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 - QD1 LEU 122 poor 15 65 23 - 2.0-3.9 HB VAL 104 - QD1 LEU 122 lone 8 78 63 17 1.8-4.0 456=7, 3.9/726=7, 3.0/452=4 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 5.3-6.5 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.3-6.0 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.8-8.2 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 6.1-7.4 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 4 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 7.2-8.3 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.3-7.8 QB ALA 63 - HG LEU 422 far 0 83 0 - 8.4-9.3 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: QB ALA 55 - HG LEU 422 far 0 97 0 - 4.3-7.6 HB3 LEU 118 - HG LEU 122 far 0 76 0 - 4.9-5.4 QB ALA 102 - HG LEU 122 far 0 100 0 - 7.4-8.4 Violated in 18 structures by 0.73 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 0 100 0 - 2.9-4.4 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 99 100 100 99 2.0-2.2 3.2=99 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 99 2.5-2.7 3.2=99 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 3.9-4.8 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 122 + HA ARG 123 OK 99 99 100 100 2.3-2.9 934=90, 4036/1232=76...(10) QG2 ILE 100 - HA ARG 123 far 0 71 0 - 4.8-5.8 QD1 LEU 122 - HA ARG 123 far 0 99 0 - 5.0-5.5 QD1 ILE 100 - HA ARG 123 far 0 100 0 - 5.8-7.4 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.3 2.5=100 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.4-6.9 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 4.4-7.7 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.8-6.9 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.9 2.6=100 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 3.6-7.7 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 4.6-7.9 HB VAL 104 - QD ARG 123 far 0 99 0 - 6.1-9.1 HG LEU 93 - QD ARG 123 far 0 73 0 - 7.9-11.4 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.4-11.2 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 119 - QD ARG 123 far 7 99 8 - 3.6-4.8 Violated in 19 structures by 0.79 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + QD ARG 123 OK 98 100 100 98 1.7-3.6 4036/2.5=84, 934/4.6=55...(4) QD1 ILE 100 + QD ARG 123 OK 82 97 88 97 2.2-4.6 2729=97 QD1 LEU 122 + QD ARG 123 OK 70 100 80 87 2.8-5.1 ~4036=52, ~3554=52, ~4039=46 QQG VAL 104 - QD ARG 123 far 0 100 0 - 4.3-6.7 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.84 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.92: HA ASP 120 + QD ARG 123 OK 92 98 98 96 2.2-3.9 4032/2.5=54, 4031/2.6=51...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 7.8-10.0 Violated in 2 structures by 0.01 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 119 - QD ARG 123 far 2 99 3 - 4.1-6.6 QG GLU 54 - QD ARG 423 far 0 100 0 - 4.9-7.0 HG2 PRO 97 - QD ARG 123 far 0 81 0 - 5.9-8.9 HG2 PRO 58 - QD ARG 423 far 0 100 0 - 7.6-9.9 HG2 PRO 58 - QD ARG 123 far 0 100 0 - 8.7-10.8 Violated in 18 structures by 0.53 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.9 2.6=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 120 + QB ARG 123 OK 96 100 98 98 3.1-4.2 4027/2.6=65, 4035/2.5=63...(5) HA GLU 125 - QB ARG 123 far 0 60 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG3 ARG 123 OK 99 100 100 99 2.1-4.1 4027/2.5=77, 4035/1.8=76...(5) HA GLU 125 - HG3 ARG 123 far 0 76 0 - 7.7-9.2 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 7.7-12.9 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.6-3.3 1232=100, 1231/1.8=61...(12) HA LEU 122 - HG3 ARG 103 far 0 83 0 - 4.4-7.1 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 4.5-5.8 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 6.3-7.4 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.6-10.3 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 4.12 A increased from 3.47 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.8-4.0 1231=100, 1232/1.8=93...(10) HA LEU 122 - HG2 ARG 103 far 2 80 3 - 4.1-6.4 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 4.8-6.1 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.3-7.0 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.1-10.7 HB2 SER 111 - HG LEU 86 far 0 71 0 - 8.2-11.9 HA PRO 75 - HG LEU 86 far 0 67 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-3.1 4032/1.8=76, 4031/2.5=71...(5) HA GLU 125 - HG2 ARG 103 far 0 54 0 - 7.3-11.8 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 7.7-9.1 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 1 out of 10 assignments used, quality = 0.81: QD2 LEU 122 + HG3 ARG 123 OK 81 99 98 84 1.8-3.2 934/1232=46, 4039/2.5=44...(5) QG2 ILE 100 - HG3 ARG 123 far 12 71 18 - 3.0-4.9 QD2 LEU 122 - HG3 ARG 103 far 10 96 10 - 2.8-4.8 QD1 LEU 122 - HG3 ARG 103 far 5 97 5 - 1.9-4.7 QQG VAL 104 - HG3 ARG 103 far 2 98 3 - 2.8-6.0 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 3.5-4.7 QD1 ILE 100 - HG3 ARG 123 far 0 100 0 - 4.3-6.2 QG2 ILE 100 - HG3 ARG 103 far 0 67 0 - 4.6-6.0 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.0-6.8 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 6.7-8.0 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 10 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.0-6.4 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 4.4-5.9 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.0-7.3 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 5.2-7.2 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 6.1-8.4 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 6.3-7.8 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 7.6-10.1 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 2 out of 11 assignments used, quality = 0.92: QD2 LEU 122 + HG2 ARG 103 OK 77 97 93 86 1.9-3.3 4008/2.5=45, 4012=36...(11) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 - HG2 ARG 103 far 17 97 18 - 2.1-4.0 QD2 LEU 122 - HG2 ARG 123 far 15 100 15 - 1.9-4.3 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 3.7-5.7 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.0-6.0 QD1 ILE 100 - HG2 ARG 123 far 0 97 0 - 4.2-6.2 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.4-7.9 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.7-6.9 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.76 A increased from 3.34 A): 1 out of 6 assignments used, quality = 0.84: QD2 LEU 122 + QB ARG 123 OK 84 85 100 99 2.5-3.8 3554/2.5=70, 934/2.5=68...(10) QG2 ILE 100 - QB ARG 123 far 0 95 0 - 4.2-5.9 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.8-5.7 QD1 ILE 100 - QB ARG 123 far 0 99 0 - 4.8-6.5 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.2-7.4 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.1-8.6 Violated in 4 structures by 0.01 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QD ARG 423 far 0 99 0 - 6.5-8.3 QE TYR 52 - QD ARG 123 far 0 99 0 - 6.7-8.5 Violated in 20 structures by 1.56 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.6-4.2 4044/2.5=81, 4043/2.5=80...(11) H LEU 118 - QD ARG 123 far 0 99 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.45: H ASP 120 + QD ARG 123 OK 45 100 45 100 4.7-5.7 3.0/4027=92, 806/1756=60...(5) H ALA 55 - QD ARG 423 lone 10 97 98 10 2.8-5.3 ~1709=9 Violated in 11 structures by 0.10 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.7-3.0 1301/1.8=83, 4048/2.5=74...(10) H ARG 123 - HG3 ARG 103 far 0 88 0 - 6.0-8.3 H LEU 118 - HG3 ARG 123 far 0 93 0 - 7.7-9.6 H LEU 118 - HG3 ARG 103 far 0 89 0 - 7.9-12.2 Violated in 0 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.1-3.6 1301=92, 4043/1.8=73...(9) H ARG 123 - HG2 ARG 103 far 0 86 0 - 5.3-6.8 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.9-9.8 H LEU 118 - HG2 ARG 103 far 0 87 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.5-2.8 3.5=96, 1301/2.5=60...(13) H LEU 118 - QB ARG 123 far 0 76 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.1-2.9 3.4=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 6.7-9.6 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 = 0.87: HB2 ARG 124 + QD ARG 124 OK 87 99 100 88 2.0-2.8 1.8/4052=62, 3.4=54...(4) HB3 ARG 103 - QD ARG 124 far 0 71 0 - 7.7-12.1 QB ALA 61 - QD ARG 424 far 0 100 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.93: HB3 ARG 124 + QD ARG 124 OK 93 100 100 93 2.1-2.9 1.8/4051=70, 3.4=61...(5) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.9-8.4 HB3 GLU 53 - QD ARG 424 far 0 98 0 - 7.9-15.7 Violated in 2 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 0 78 0 - 5.0-8.1 HB3 GLU 53 - QG ARG 424 far 0 98 0 - 8.7-15.3 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 - 6.1-11.0 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 2.8-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.6-3.9 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 5.5-7.8 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.8-9.8 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 2.5-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.50 A increased from 5.39 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 96 - HB2 GLN 101 far 0 72 0 - 5.9-6.2 Violated in 20 structures by 0.58 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 3.5-3.9 3331/3.0=80, 3513/1.8=77...(19) Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 2 out of 8 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 - HB3 GLN 101 far 0 64 0 - 3.0-3.0 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 3.5-4.5 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.1 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 7.2-7.7 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 9.4-15.4 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.44 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 96 - HB3 GLN 101 far 0 61 0 - 6.8-7.1 Violated in 20 structures by 1.51 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.3-4.6 4062/1.8=80, 3331/3.0=79...(16) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.6-3.0 3.0=100 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 6 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 ARG 103 - QG GLU 125 far 4 81 5 - 2.8-10.8 HB2 ARG 74 - HG3 GLU 76 lone 0 69 83 0 2.0-5.0 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.6-9.5 HB VAL 104 - QG GLU 125 far 0 63 0 - 7.5-12.7 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.0-14.2 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 5 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QG PRO 126 - QG GLU 125 far 0 100 0 - 3.6-5.4 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.7-6.9 QB GLN 105 - QG GLU 125 far 0 60 0 - 7.7-13.7 QB GLU 99 - QG GLU 125 far 0 83 0 - 9.1-15.7 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 5 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 7.2-7.4 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 7.3-10.6 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 5 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 5.5-5.7 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 7.0-11.8 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.1 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 3.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 3.4-3.4 4.1=87, 4074/1.8=82...(12) H GLY 127 - HB3 GLU 125 far 16 89 18 - 3.4-7.7 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-2.1 1134=73, 4073/1.8=65...(14) H GLY 127 - HB2 GLU 125 lone 0 89 35 0 2.1-6.6 H GLN 59 - HB2 GLN 401 far 0 69 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.96 A increased from 3.52 A): 1 out of 8 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.9-3.9 3.0=100 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.6-8.2 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.7-5.8 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 6.2-7.4 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 7.0-17.8 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.7-8.2 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.2-8.4 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.3-2.9 4083/1.8=65, 3.8=48...(4) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 8.0-13.6 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 2.0-2.5 4082/1.8=69, 3.8=51...(4) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 8.8-13.6 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 8.3-9.6 Violated in 20 structures by 5.02 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 6.6-7.3 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 7.5-8.2 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 7.6-8.2 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.5-2.6 656/1.8=78, 4.2=70...(19) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 2.6-3.3 3.2/4092=60, 1.8/3316=60...(16) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 6.1-6.6 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 102 - HG3 GLN 101 far 0 76 0 - 6.3-6.4 HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 7.4-8.9 Violated in 20 structures by 1.68 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 1.8-2.5 3503/1.8=88, 3.2/4090=61...(17) Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 2 out of 7 assignments used, quality = 0.88: QQG VAL 104 + HG3 GLN 101 OK 83 83 100 100 2.7-3.3 3504/1.8=91, 3512/3.0=68...(7) QG2 ILE 100 + HG3 GLN 101 OK 33 99 35 96 3.9-4.6 1609/4092=48...(10) HB3 LEU 96 - HG3 GLN 101 far 0 63 0 - 4.3-4.9 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 4.6-5.6 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 5.4-5.8 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 5.9-6.9 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 5.50 A increased from 4.41 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 98 + HG3 GLN 101 OK 100 100 100 100 5.0-5.5 469/4105=79, 476/3.5=75...(7) HA ALA 102 - HG3 GLN 101 far 0 71 0 - 6.5-6.7 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 7.7-8.1 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 8.5-8.8 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 9.1-10.3 Violated in 2 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 4.71 A increased from 3.77 A): 1 out of 9 assignments used, quality = 0.41: HA ALA 102 + QG GLN 105 OK 41 43 98 100 3.6-4.7 1588=71, 1587/2.1=68...(7) HA PRO 98 - HG2 GLN 101 far 0 100 0 - 5.6-6.0 HA ALA 102 - HG2 GLN 101 far 0 71 0 - 5.7-6.2 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.4-7.8 HA ARG 103 - QG GLN 105 far 0 43 0 - 6.4-6.9 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.9-8.2 HA GLU 99 - QG GLN 105 far 0 69 0 - 8.4-9.7 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 8.5-8.7 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 9.3-11.0 Violated in 2 structures by 0.01 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 96 - HG2 GLN 101 far 0 71 0 - 4.2-5.0 HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 7.6-8.0 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 8.3-9.5 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 8.8-9.7 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 9.1-10.1 Violated in 20 structures by 0.88 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 102 - QG GLN 105 far 0 46 0 - 4.8-5.7 QB ALA 102 - HG2 GLN 101 far 0 76 0 - 6.1-6.4 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 6.8-8.1 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 7.9-9.1 Violated in 20 structures by 1.09 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 - HG2 GLN 101 far 0 100 0 - 3.0-3.0 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 5.7-6.9 HG3 GLN 101 - QG GLN 105 far 0 70 0 - 6.6-7.3 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 8.5-9.0 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 8.6-9.7 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 8.7-9.3 QB GLU 99 - QG GLN 105 far 0 66 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 3.0-3.0 3.0=100 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 3.9-6.2 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 7.0-7.7 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 7.5-8.6 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 8.9-10.0 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 9.8-11.2 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.9-11.6 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 2 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.5-3.6 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 51 97 63 85 3.7-4.6 4106/1.8=51, 1229=38...(5) Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 4 assignments used, quality = 0.97: H LEU 96 + HG3 GLN 101 OK 97 97 100 100 3.2-4.1 1184=74, 1186/4090=72...(9) QD PHE 92 - HG3 GLN 101 far 0 99 0 - 5.9-6.5 HE22 GLN 59 - HG3 GLN 401 far 0 97 0 - 8.1-10.9 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 1 out of 2 assignments used, quality = 0.95: H ILE 100 + HG3 GLN 101 OK 95 100 95 100 5.2-5.6 231/4105=91, 3532/3.0=84...(6) H ARG 103 - HG3 GLN 101 far 0 100 0 - 6.0-6.6 Violated in 12 structures by 0.04 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.3-2.6 3.5=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 4.5-5.3 H GLY 57 - HG3 GLN 401 far 0 98 0 - 9.0-10.4 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.1-10.2 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 5.25 A increased from 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 4.8-5.0 1213/3.0=95, 1214/3.0=92...(8) H GLY 106 - HG3 GLN 101 far 0 96 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 3.0-3.3 1134/3.0=79, 4109/1.8=70...(17) H GLN 59 - HG3 GLN 401 far 0 96 0 - 7.4-9.4 H ALA 116 - HG3 GLN 101 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.94: HE22 GLN 105 + HG2 GLN 101 OK 83 97 100 86 2.2-3.3 1228=46, 1229/3.0=26...(6) HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 3.4-3.5 2.9=100 HE22 GLN 101 - HG2 GLN 101 far 0 99 0 - 4.1-4.1 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 3.5-3.6 3.5=100 H ALA 95 - HG2 GLN 101 far 0 97 0 - 5.1-6.1 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 7.2-8.1 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.2-10.4 H ALA 95 - QG GLN 105 far 0 65 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.64 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.63: H GLY 106 + QG GLN 105 OK 63 63 100 100 4.1-4.4 4.6=100 H ALA 102 - HG2 GLN 101 far 0 100 0 - 4.8-5.2 H ALA 102 - QG GLN 105 far 0 70 0 - 5.4-6.5 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.29 A increased from 3.81 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 4.0-4.3 1134/3.0=84, 4105/1.8=82...(12) H GLN 101 - QG GLN 105 far 0 70 0 - 6.9-7.9 H GLN 59 - HG2 GLN 401 far 0 96 0 - 8.6-10.4 H ALA 116 - HG2 GLN 101 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 0 93 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 2 out of 7 assignments used, quality = 0.92: HD2 PRO 97 + QD TYR 52 OK 88 100 90 98 2.4-3.6 49/2.2=65, 1.8/241=43...(12) HD3 PRO 58 + QD TYR 52 OK 32 100 33 100 3.2-3.4 1.8/41=77, 2.3/243=54...(18) HA GLU 54 - QD TYR 52 far 0 97 0 - 4.5-4.8 HD3 PRO 58 - QD TYR 352 far 0 100 0 - 4.6-5.3 HA GLU 54 - QD TYR 352 far 0 97 0 - 6.0-7.2 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.1-7.7 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.95: HD2 PRO 58 + QD TYR 52 OK 95 98 100 97 1.6-2.4 48/2.2=45, 2.3/243=44...(16) HA TYR 52 - QD TYR 52 far 0 100 0 - 3.0-3.4 HD2 PRO 58 - QD TYR 352 far 0 98 0 - 5.1-5.4 HA TYR 52 - QD TYR 352 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 2.8-3.8 2.3/245=74, 3.6/41=64...(8) HA PRO 58 - QD TYR 352 far 0 96 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 6 assignments used, quality = 0.00: HB THR 56 - QD TYR 52 far 0 73 0 - 3.8-5.2 HA THR 56 - QD TYR 52 far 0 95 0 - 5.2-6.8 HA ALA 55 - QD TYR 52 far 0 95 0 - 5.6-7.8 HA ALA 55 - QD TYR 352 far 0 95 0 - 7.5-10.3 HB THR 56 - QD TYR 352 far 0 73 0 - 9.6-10.5 HA THR 56 - QD TYR 352 far 0 95 0 - 9.7-11.2 Violated in 20 structures by 0.87 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QE TYR 52 far 0 99 0 - 4.4-5.5 HA PRO 58 - QE TYR 352 far 0 99 0 - 6.2-7.3 Violated in 20 structures by 1.55 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 55 - QE TYR 52 far 0 95 0 - 5.5-7.9 HB THR 56 - QE TYR 52 far 0 73 0 - 5.6-6.8 HA ALA 55 - QE TYR 352 far 0 95 0 - 5.6-8.6 HA THR 56 - QE TYR 52 far 0 95 0 - 6.9-8.1 HB THR 56 - QE TYR 352 far 0 73 0 - 7.9-8.9 HA THR 56 - QE TYR 352 far 0 95 0 - 8.3-9.8 Violated in 20 structures by 1.85 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.92: HD2 PRO 58 + QE TYR 52 OK 92 92 100 100 1.9-2.8 41/2.2=77, 2.3/231=55...(17) HD2 PRO 58 - QE TYR 352 far 0 92 0 - 3.8-4.5 HA TYR 52 - QE TYR 52 far 0 100 0 - 5.1-5.4 HA TYR 52 - QE TYR 352 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 1 out of 7 assignments used, quality = 0.94: HD2 PRO 97 + QE TYR 52 OK 94 99 100 95 1.8-2.9 40/2.2=42, 1.8/228=37...(13) HA GLU 54 - QE TYR 52 far 0 99 0 - 3.3-4.0 HD3 PRO 58 - QE TYR 52 far 0 97 0 - 3.6-4.1 HD3 PRO 58 - QE TYR 352 far 0 97 0 - 3.9-5.1 HA GLU 54 - QE TYR 352 far 0 99 0 - 4.1-5.1 HD2 PRO 97 - QE TYR 352 far 0 99 0 - 5.2-6.1 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.41: HA TRP 72 + HD1 TRP 72 OK 41 85 100 48 2.7-2.9 4.6=30, 3.6/316=18, 227/220=9 Violated in 0 structures by 0.00 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 4.52 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 40 + HD1 TRP 72 OK 98 99 100 99 3.3-4.3 2.2/220=95, 3.8/222=53...(4) Violated in 0 structures by 0.00 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 5.41 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.79: HA GLU 41 + HD1 TRP 72 OK 79 99 100 80 3.9-5.2 128/647=58, 650/648=50 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 7.3-8.2 HA ALA 43 - HD1 TRP 72 far 0 100 0 - 7.3-8.5 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.9-9.3 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 9.3-9.8 Violated in 20 structures by 2.05 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 0 out of 1 assignment used, quality = 0.00: H ARG 44 - HD1 TRP 72 far 0 87 0 - 4.7-5.8 Violated in 20 structures by 1.43 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 0 100 0 - 4.5-4.8 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 2 assignments used, quality = 0.00: H ILE 100 - QE TYR 52 far 0 81 0 - 6.4-7.3 H ILE 100 - QE TYR 352 far 0 81 0 - 9.0-9.5 Violated in 20 structures by 2.30 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H GLY 94 - QE TYR 52 far 0 60 0 - 8.7-9.4 H HIS 51 - QE TYR 52 far 0 81 0 - 8.8-9.1 Violated in 20 structures by 3.89 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 52 far 0 63 0 - 6.3-7.4 HE21 GLN 101 - QE TYR 352 far 0 63 0 - 9.3-10.4 Violated in 20 structures by 2.13 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.54 A increased from 4.04 A): 2 out of 4 assignments used, quality = 0.96: H GLU 53 + QE TYR 52 OK 88 99 90 98 3.8-5.1 61/2.2=92, 2073/2068=48...(5) H GLU 54 + QE TYR 52 OK 71 87 90 91 3.6-5.2 2.9/2183=60, 3.4/2193=38...(5) H GLU 54 - QE TYR 352 far 0 87 0 - 5.2-7.4 H GLU 53 - QE TYR 352 far 0 99 0 - 6.2-7.8 Violated in 2 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 - QD TYR 52 far 0 93 0 - 4.7-5.1 QE PHE 50 - QD TYR 352 far 0 93 0 - 8.7-8.9 Violated in 20 structures by 1.44 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.93: H GLU 53 + QD TYR 52 OK 93 99 100 94 2.0-3.4 150=51, 2073/3.7=48...(7) H GLU 54 - QD TYR 52 far 0 87 0 - 4.5-5.1 H GLU 54 - QD TYR 352 far 0 87 0 - 7.2-9.4 H GLU 53 - QD TYR 352 far 0 99 0 - 7.6-9.4 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 = 0.83: H TYR 52 + QD TYR 52 OK 83 89 100 93 3.1-3.7 791/2.3=67, 149=58...(4) H TYR 52 - QD TYR 352 far 0 89 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 5.15 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.94: H THR 56 + QD TYR 52 OK 94 99 100 94 4.2-5.1 818/248=69, 2091/2088=63 H HIS 51 - QD TYR 52 far 0 100 0 - 6.8-7.1 H THR 56 - QD TYR 352 far 0 99 0 - 8.9-9.9 H ALA 63 - QD TYR 52 far 0 100 0 - 9.8-10.8 Violated in 1 structures by 0.00 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 53 - HE1 HIS 51 far 4 78 5 - 3.6-5.9 HA THR 56 - HE1 HIS 51 far 0 100 0 - 5.1-8.0 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 7.2-10.1 Violated in 19 structures by 0.44 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 - HD2 HIS 51 far 0 100 0 - 9.8-11.6 H ASP 120 - HD2 HIS 351 far 0 81 0 - 9.8-11.2 Violated in 20 structures by 5.36 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 3 assignments used, quality = 0.00: HA THR 56 - HD2 HIS 51 far 0 90 0 - 5.7-8.6 HA GLU 53 - HD2 HIS 51 far 0 100 0 - 6.7-8.2 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 8.8-10.4 Violated in 20 structures by 2.01 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.26: HA PHE 50 + HD2 HIS 51 OK 26 96 33 85 4.0-5.7 796/320=56, 2041/4.0=46 HA TYR 52 - HD2 HIS 51 far 0 63 0 - 5.2-5.7 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.2-10.8 Violated in 14 structures by 0.76 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.2-5.4 QE PHE 92 - QE PHE 350 far 0 89 0 - 5.7-6.1 QE PHE 92 - QE PHE 50 far 0 89 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.83 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 61 + QE PHE 50 OK 100 100 100 100 3.0-3.8 2258=82, 2.1/266=82...(9) HB THR 56 - QE PHE 50 far 0 65 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.89 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.73: HA TYR 52 + QE PHE 50 OK 73 78 98 96 3.6-4.0 2071=66, 2.5/262=61...(5) HA PHE 50 - QE PHE 50 far 0 87 0 - 4.3-4.4 HA GLN 64 - QE PHE 50 far 0 100 0 - 5.6-6.1 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.8-8.2 Violated in 3 structures by 0.01 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: H HIS 51 + QD PHE 50 OK 87 95 100 92 2.5-3.2 796/81=65, 4.7=51...(5) H ALA 63 - QD PHE 50 far 0 90 0 - 6.4-7.1 H THR 56 - QD PHE 50 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.66 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.70: H HIS 51 + QE PHE 50 OK 70 81 100 86 4.2-4.7 4.4/261=52, 796/5.6=39...(4) H ALA 63 - QE PHE 50 far 0 87 0 - 5.6-6.2 H GLY 94 - QE PHE 50 far 0 60 0 - 5.7-7.5 H ALA 117 - QE PHE 350 far 0 93 0 - 7.8-8.4 Violated in 2 structures by 0.01 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 1 out of 4 assignments used, quality = 0.59: H GLN 59 + QE PHE 50 OK 59 90 98 67 3.8-4.5 3.0/84=59, 1672/266=19 H GLN 59 - QE PHE 350 far 0 90 0 - 6.5-7.2 H LEU 68 - QE PHE 50 far 0 99 0 - 8.0-8.6 H ALA 116 - QE PHE 350 far 0 100 0 - 8.4-8.7 Violated in 1 structures by 0.00 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.50 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.71: H LEU 62 + QE PHE 50 OK 71 71 100 100 4.7-5.5 3.7/266=92, 3.6/71=87...(5) H LEU 62 - QE PHE 350 far 0 71 0 - 9.8-10.9 Violated in 1 structures by 0.00 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 ARG 48 - QD PHE 50 far 0 76 0 - 7.2-7.5 H ASP 120 - QD PHE 350 far 0 100 0 - 8.1-9.0 H ALA 55 - QD PHE 50 far 0 99 0 - 9.4-10.2 Violated in 20 structures by 2.28 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: H LEU 62 - QD PHE 50 far 0 65 0 - 5.4-6.1 H GLN 64 - QD PHE 50 far 0 87 0 - 5.4-5.9 H LEU 93 - QD PHE 50 far 0 95 0 - 6.4-7.4 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 7.2-8.3 Violated in 20 structures by 0.32 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.92: HA PHE 50 + QD PHE 50 OK 92 100 100 92 2.0-2.1 3.7=60, 796/75=38...(8) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.8-6.3 HA PRO 98 - QD PHE 50 far 0 81 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 59 - QD PHE 50 far 0 100 0 - 5.4-5.9 HA GLN 91 - QD PHE 50 far 0 96 0 - 6.1-6.8 HA ARG 46 - QD PHE 50 far 0 76 0 - 6.9-7.8 HA GLN 59 - QD PHE 350 far 0 100 0 - 7.1-7.8 QA GLY 121 - QD PHE 350 far 0 85 0 - 9.5-10.6 HA LEU 89 - QD PHE 50 far 0 78 0 - 9.6-10.4 Violated in 20 structures by 1.04 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.73 A increased from 4.45 A): 1 out of 7 assignments used, quality = 0.64: HA GLN 59 + QE PHE 50 OK 64 71 100 91 4.3-4.6 3.0/77=70, 1604/266=36...(4) HA PHE 92 - QE PHE 50 far 0 96 0 - 6.1-6.4 HA GLN 59 - QE PHE 350 far 0 71 0 - 6.4-7.2 QA GLY 121 - QE PHE 350 far 0 100 0 - 7.8-8.7 HA GLN 91 - QE PHE 50 far 0 97 0 - 8.0-8.7 HA ARG 46 - QE PHE 50 far 0 100 0 - 9.0-9.8 HA PHE 92 - QE PHE 350 far 0 96 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: H GLN 91 + HZ PHE 47 OK 99 100 100 100 2.9-3.6 1150=87, 3.0/87=60...(11) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 5.50 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.59: H CYS 69 + HZ PHE 47 OK 59 96 63 98 5.4-5.7 200/3.8=75, 91/2.2=74 Violated in 18 structures by 0.09 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.70 A increased from 4.42 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 91 + HZ PHE 47 OK 98 100 100 98 4.3-4.7 3.0/85=69, 3.8/295=62...(6) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.9-7.4 HA PRO 112 - HZ PHE 47 far 0 97 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 4.21 A increased from 3.37 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 88 + HZ PHE 47 OK 96 96 100 100 3.5-4.1 3153=91, 95/2.2=77...(8) HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 8.1-8.6 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 4.3-5.2 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 6.5-7.4 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 99 3.6-4.1 96/2.2=75, 986/311=52...(8) Violated in 0 structures by 0.00 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 61 - QE PHE 47 far 0 99 0 - 5.9-6.6 Violated in 20 structures by 1.60 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 65 + QE PHE 47 OK 63 63 100 100 1.9-2.2 102/2.2=74, 3.0/315=66...(9) HA GLN 91 - QE PHE 47 far 7 73 10 - 4.2-4.7 HA LEU 89 - QE PHE 47 far 0 97 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: HA VAL 88 + QE PHE 47 OK 95 96 100 99 3.4-3.9 3154=76, 88/2.2=63...(9) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 6.9-7.6 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.4-9.6 Violated in 1 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.96: H CYS 69 + QD PHE 47 OK 96 97 100 100 2.7-3.2 200=76, 91/2.2=65...(11) H LEU 65 - QD PHE 47 far 0 60 0 - 4.2-5.0 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 5.50 A increased from 4.68 A): 1 out of 3 assignments used, quality = 0.32: H ARG 70 + QD PHE 47 OK 32 100 33 97 5.3-5.8 194/96=83, 2551/2547=63...(4) H LEU 73 - QD PHE 47 far 0 60 0 - 6.8-7.6 H GLU 41 - QD PHE 47 far 0 100 0 - 8.9-9.2 Violated in 20 structures by 0.19 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.61: H GLN 91 + QE PHE 47 OK 61 63 100 98 3.9-4.4 1150/2.2=51, ~87=41...(10) H ARG 70 - QE PHE 47 far 0 90 0 - 5.9-6.3 H GLU 41 - QE PHE 47 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 H GLU 67 - QD PHE 47 far 0 85 0 - 5.1-5.6 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 5.3-6.4 H TRP 72 - QD PHE 47 far 0 76 0 - 6.5-6.9 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 3.0-3.3 3.7=86, 3.0/131=42...(9) HA GLU 41 - QD PHE 47 far 0 63 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.9-2.5 93/2.2=66, 2386=55...(9) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.1-5.7 HA LEU 89 - QD PHE 47 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 0 out of 7 assignments used, quality = 0.00: HA LEU 45 - QD PHE 47 far 0 90 0 - 4.9-5.4 HA ARG 66 - QD PHE 47 far 0 81 0 - 5.8-6.3 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 6.9-7.7 HA LEU 62 - QD PHE 47 far 0 100 0 - 7.0-8.0 HA LEU 84 - QD PHE 47 far 0 90 0 - 7.1-7.6 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 7.9-9.0 HA GLU 113 - QD PHE 347 far 0 85 0 - 9.7-10.6 Violated in 20 structures by 0.49 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - QD PHE 392 far 0 100 0 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.0-2.7 440=100, 444/2.7=76...(13) H LEU 62 - QD PHE 392 far 0 98 0 - 4.4-4.9 H LEU 62 - QD PHE 92 far 0 98 0 - 5.1-5.9 H GLN 64 - QD PHE 392 far 0 100 0 - 8.0-8.3 H GLN 64 - QD PHE 92 far 0 100 0 - 9.2-9.8 H LEU 93 - QD PHE 392 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 1 out of 11 assignments used, quality = 0.65: HA LEU 93 + QD PHE 92 OK 65 65 100 100 2.1-2.7 112/2.2=67, 3.0/440=59...(13) HA LEU 62 - QD PHE 392 far 0 100 0 - 5.3-6.3 HA LEU 62 - QD PHE 92 far 0 100 0 - 5.3-6.6 HA GLU 113 - QD PHE 92 far 0 85 0 - 5.5-6.0 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 5.9-6.3 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 5.9-6.5 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 6.3-6.8 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.8-8.9 HA GLU 113 - QD PHE 392 far 0 85 0 - 8.5-9.5 HA LEU 93 - QD PHE 392 far 0 65 0 - 9.4-11.6 HA2 GLY 94 - QD PHE 392 far 0 78 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 1 out of 10 assignments used, quality = 0.92: HA PHE 92 + QD PHE 92 OK 92 96 100 96 3.2-3.4 3.7=76, 3.6/440=37...(10) HA PRO 112 - QD PHE 92 far 17 100 18 - 3.3-3.8 HA GLN 59 - QD PHE 392 far 0 71 0 - 4.4-4.7 HA GLN 59 - QD PHE 92 far 0 71 0 - 5.1-5.7 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.6-6.2 HA PHE 92 - QD PHE 392 far 0 96 0 - 7.0-8.2 HA GLN 105 - QD PHE 92 far 0 99 0 - 8.3-9.1 HB3 SER 111 - QD PHE 92 far 0 95 0 - 8.3-8.9 HA PRO 112 - QD PHE 392 far 0 100 0 - 8.3-9.2 QA GLY 121 - QD PHE 92 far 0 100 0 - 9.7-10.2 Violated in 4 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QE PHE 92 far 0 93 0 - 8.6-9.3 QE TYR 52 - QE PHE 392 far 0 93 0 - 8.9-9.3 Violated in 20 structures by 4.06 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QE PHE 392 far 0 87 0 - 6.9-7.1 HA PRO 58 - QE PHE 92 far 0 87 0 - 7.9-8.4 Violated in 20 structures by 2.14 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.66 A increased from 3.44 A): 1 out of 10 assignments used, quality = 0.87: HA GLN 59 + QE PHE 392 OK 87 95 100 92 3.2-3.7 2.5/159=55, ~170=34...(8) HA PRO 112 - QE PHE 92 far 0 97 0 - 4.5-5.0 HA PHE 92 - QE PHE 92 far 0 73 0 - 4.9-5.2 HA GLN 59 - QE PHE 92 far 0 95 0 - 5.1-5.8 HA PHE 92 - QE PHE 392 far 0 73 0 - 6.1-7.1 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.7-8.3 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.2-8.5 HB3 SER 111 - QE PHE 92 far 0 71 0 - 8.6-9.3 HA GLN 105 - QE PHE 92 far 0 100 0 - 8.9-9.9 HA PRO 112 - QE PHE 392 far 0 97 0 - 9.0-9.7 Violated in 3 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 1 out of 11 assignments used, quality = 0.65: HA LEU 93 + QE PHE 92 OK 65 65 100 99 2.8-3.4 107/2.2=73, 4.0/164=57...(8) HA LEU 62 - QE PHE 392 far 0 100 0 - 4.2-5.0 HA GLU 113 - QE PHE 92 far 0 85 0 - 4.9-5.3 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 7.1-7.6 HA LEU 62 - QE PHE 92 far 0 100 0 - 7.3-8.5 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 7.3-7.6 HA VAL 104 - QE PHE 92 far 0 87 0 - 7.3-8.4 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 7.6-8.1 HA2 GLY 94 - QE PHE 392 far 0 78 0 - 8.3-10.7 HA LEU 93 - QE PHE 392 far 0 65 0 - 8.8-11.0 HA3 GLY 94 - QE PHE 392 far 0 98 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 0 100 0 - 8.1-8.9 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 59 - QE PHE 92 far 0 93 0 - 3.4-4.3 HE22 GLN 59 - QE PHE 392 far 0 93 0 - 4.5-6.1 QD PHE 92 - QE PHE 392 far 0 87 0 - 5.3-6.4 HZ PHE 92 - QE PHE 392 far 0 99 0 - 8.1-8.9 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 8.7-10.6 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - HZ PHE 392 far 0 93 0 - 9.5-10.0 QE TYR 52 - HZ PHE 92 far 0 93 0 - 9.7-10.3 Violated in 20 structures by 4.52 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - HZ PHE 392 far 0 99 0 - 6.7-7.1 HA PRO 58 - HZ PHE 92 far 0 99 0 - 9.1-9.5 Violated in 20 structures by 2.35 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.97: HA ALA 116 + HZ PHE 92 OK 97 97 100 100 1.5-1.8 3892=71, 2.1/176=58...(12) HA GLN 59 - HZ PHE 392 far 0 81 0 - 3.7-4.2 HA ALA 115 - HZ PHE 92 far 0 100 0 - 5.9-6.4 HA GLN 59 - HZ PHE 92 far 0 81 0 - 6.4-7.0 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.2-8.1 HA LEU 65 - HZ PHE 392 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 4.18 A increased from 3.94 A): 1 out of 1 assignment used, quality = 0.83: HA LEU 87 + HH2 TRP 72 OK 83 96 100 87 3.6-4.2 3.9/204=52, 4.2/203=47...(4) Violated in 0 structures by 0.00 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 - HZ2 TRP 72 far 0 100 0 - 5.7-6.6 Violated in 20 structures by 1.71 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 98 2.5-3.6 4.2=72, 1.8/124=72...(7) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + HE3 TRP 72 OK 90 98 100 92 1.9-2.3 213/2.5=52, 2553/124=38...(6) Violated in 0 structures by 0.00 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 99 2.4-3.5 4.2=77, 1.8/122=77...(7) Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.81 A increased from 4.53 A): 1 out of 7 assignments used, quality = 0.89: QB ALA 43 + HE3 TRP 72 OK 89 98 95 95 4.3-5.0 2633/124=64, 2635/122=57...(4) ?HB3 LEU 73 - HE3 TRP 72 far 1 46 3 - 4.8-5.3 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 6.6-7.9 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 8.3-10.5 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.6-9.2 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 9.1-11.3 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 9.6-13.1 Violated in 3 structures by 0.01 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.8-4.2 4.6=92, 2.9/108=82...(9) H PHE 92 - QD PHE 392 far 0 78 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.55: H ALA 61 + QE PHE 392 OK 55 57 100 95 4.0-4.1 3.1/8146=68, ~8145=48...(6) H ALA 117 - QE PHE 92 far 0 100 0 - 5.1-5.3 H GLY 94 - QE PHE 92 far 0 90 0 - 5.7-6.0 H ALA 61 - QE PHE 92 far 0 57 0 - 7.4-7.9 H GLU 90 - QE PHE 92 far 0 96 0 - 7.9-8.6 H GLY 94 - QE PHE 392 far 0 90 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 99 3.6-3.9 4.1/163=65, 582=54...(8) Violated in 0 structures by 0.00 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: H LEU 62 + QE PHE 392 OK 99 99 100 100 2.4-3.1 187=83, 882/8146=65...(10) H LEU 93 - QE PHE 92 far 8 78 10 - 4.1-5.0 H GLN 64 - QE PHE 392 far 0 89 0 - 5.9-6.3 H LEU 62 - QE PHE 92 far 0 99 0 - 6.5-7.3 H LEU 93 - QE PHE 392 far 0 78 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 5 assignments used, quality = 0.99: H ALA 116 + QE PHE 92 OK 97 97 100 100 3.6-4.2 964=82, 3.0/162=79...(11) H GLN 59 + QE PHE 392 OK 57 99 58 100 4.6-5.0 3.0/111=83, 3.2/159=74...(10) H GLN 59 - QE PHE 92 far 0 99 0 - 6.9-7.6 H LEU 89 - QE PHE 92 far 0 96 0 - 8.1-8.5 H GLN 101 - QE PHE 92 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 5.16 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.30: HE ARG 48 + HH2 TRP 72 OK 30 100 98 30 4.4-5.2 1345=30 Violated in 3 structures by 0.00 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 5.45 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.83: H ARG 70 + HE3 TRP 72 OK 83 100 98 85 5.2-5.5 3.6/123=85 H GLU 41 - HE3 TRP 72 far 0 100 0 - 8.5-8.9 Violated in 3 structures by 0.01 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 - HE3 TRP 72 far 0 100 0 - 8.0-8.7 H CYS 49 - HE3 TRP 72 far 0 90 0 - 8.5-9.6 Violated in 20 structures by 3.09 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - HZ2 TRP 72 far 0 76 0 - 8.6-9.3 Violated in 20 structures by 4.24 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 9.6-11.2 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 9.9-11.8 Violated in 20 structures by 4.61 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QD PHE 92 far 0 92 0 - 9.3-9.8 QE TYR 52 - QD PHE 392 far 0 92 0 - 9.9-10.4 Violated in 20 structures by 4.12 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 2.5-2.7 2.7=100 HB2 PHE 92 - QD PHE 392 far 0 83 0 - 8.2-9.3 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 - QD PHE 92 far 0 100 0 - 6.0-7.1 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 7.3-9.2 QB GLN 107 - QD PHE 92 far 0 65 0 - 7.5-8.8 HB VAL 88 - QD PHE 392 far 0 100 0 - 7.7-9.6 Violated in 20 structures by 1.61 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; 4.40 A increased from 3.52 A): 3 out of 9 assignments used, quality = 0.99: HB3 PRO 112 + QD PHE 92 OK 94 100 100 94 3.7-4.3 8266/8215=61, 1.8/152=45...(10) HB2 LEU 93 + QD PHE 92 OK 83 83 100 100 3.5-4.2 3.2/149=81, 3.0/107=70...(10) QB ALA 61 + QD PHE 92 OK 42 89 68 71 4.1-4.7 1166/4.6=42, 1604/108=20...(6) QB ALA 61 - QD PHE 392 far 0 89 0 - 5.3-5.8 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.8-6.7 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 6.3-7.1 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 7.4-8.3 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.9-8.3 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 5 assignments used, quality = 0.94: QB ALA 115 + QD PHE 92 OK 88 99 95 94 2.3-3.4 1687=74, 1688/2.2=48...(7) HG LEU 62 + QD PHE 392 OK 48 83 60 97 2.2-4.1 2.1/8215=61, 180/2.2=47...(13) HG LEU 62 - QD PHE 92 far 0 83 0 - 4.1-6.2 QB ALA 115 - QD PHE 392 far 0 99 0 - 8.6-9.7 QB ALA 55 - QD PHE 392 far 0 83 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 4.21 A increased from 3.74 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 392 OK 100 100 100 100 3.7-4.1 8215=97, 8216/2.2=80...(11) QD2 LEU 62 + QD PHE 92 OK 68 100 70 98 3.8-4.4 8212/2.7=58, 8196/150=49...(12) Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 4.87 A increased from 3.90 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + QD PHE 92 OK 97 100 98 100 4.0-4.8 165/2.2=89, 3318/149=78...(12) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.70: QD2 LEU 93 + QD PHE 92 OK 70 73 100 95 1.8-3.1 164/2.2=56, 3289=36...(9) QD1 LEU 65 - QD PHE 92 far 0 83 0 - 4.1-4.7 QD1 LEU 65 - QD PHE 392 far 0 83 0 - 5.8-6.7 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 4.19 A increased from 3.72 A): 2 out of 9 assignments used, quality = 0.89: QG1 VAL 88 + QD PHE 92 OK 86 100 93 93 3.7-4.4 2760=60, 1169/4.6=41...(10) QD1 LEU 93 + QD PHE 92 OK 20 63 33 100 3.6-5.1 2.1/149=93, ~164=55...(9) QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.1-6.3 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 5.6-6.6 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.8-7.3 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 6.9-7.8 HB3 LEU 96 - QD PHE 92 far 0 95 0 - 8.1-8.6 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 8.5-8.7 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.63: QG1 VAL 119 + QD PHE 92 OK 63 65 100 96 3.3-3.8 3973/2.2=54, ~3977=41...(7) QG1 VAL 119 - QD PHE 392 far 0 65 0 - 8.7-9.6 QD1 LEU 68 - QD PHE 92 far 0 83 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.94: HB2 PRO 112 + QD PHE 92 OK 82 93 100 88 3.7-4.2 2266/8215=59...(6) QB GLN 59 + QD PHE 392 OK 67 68 100 98 2.9-3.7 159/2.2=75, 170/3.8=59...(10) HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.6-6.8 QB GLN 59 - QD PHE 92 far 0 68 0 - 6.2-7.0 HB2 PRO 112 - QD PHE 392 far 0 93 0 - 6.7-7.7 HB3 PRO 58 - QD PHE 92 far 0 98 0 - 7.1-8.6 QB GLU 114 - QD PHE 92 far 0 57 0 - 7.2-7.6 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 8.3-8.8 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.7-9.9 HB3 PRO 58 - QD PHE 392 far 0 98 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 5.50 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 5.0-5.5 3349/2.2=92, 2.1/148=90...(8) QD2 LEU 96 - QD PHE 392 far 0 99 0 - 8.6-9.5 Violated in 4 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.5=100 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 7.6-10.8 HB2 PHE 92 - QE PHE 392 far 0 83 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 97 - QE PHE 92 far 0 65 0 - 9.0-9.5 Violated in 20 structures by 4.77 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 60 - QE PHE 392 far 0 89 0 - 5.2-6.1 HB2 PRO 58 - QE PHE 92 far 0 100 0 - 5.8-6.8 HG2 GLN 101 - QE PHE 92 far 0 92 0 - 6.1-6.9 HB2 PRO 58 - QE PHE 392 far 0 100 0 - 6.7-7.1 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 8.4-9.1 QG GLN 105 - QE PHE 92 far 0 97 0 - 9.3-10.7 Violated in 20 structures by 0.72 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.56 A increased from 4.05 A): 1 out of 9 assignments used, quality = 0.93: HB VAL 119 + QE PHE 92 OK 93 98 95 100 3.2-4.9 2.1/163=93, 169/2.2=89...(10) HG2 PRO 58 - QE PHE 92 far 0 87 0 - 6.8-8.7 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 7.0-7.8 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 7.2-8.0 QB GLN 107 - QE PHE 92 far 0 83 0 - 7.3-8.5 HG2 PRO 58 - QE PHE 392 far 0 87 0 - 7.3-8.3 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 7.7-8.7 HG3 GLU 85 - QE PHE 392 far 0 83 0 - 9.2-10.2 QG GLU 54 - QE PHE 392 far 0 92 0 - 9.8-12.1 Violated in 1 structures by 0.02 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 61 - QE PHE 392 far 0 89 0 - 3.8-4.3 HG LEU 118 - QE PHE 92 far 0 73 0 - 4.9-5.9 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 5.1-5.8 QB ALA 61 - QE PHE 92 far 0 89 0 - 5.2-5.8 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 5.4-6.0 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 6.6-7.4 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.4-7.6 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.6-8.0 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 8.1-8.9 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 9.6-11.7 Violated in 20 structures by 0.46 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 1 out of 9 assignments used, quality = 0.82: QB GLN 59 + QE PHE 392 OK 82 83 100 99 2.3-2.6 170/2.2=78, 2.5/111=72...(12) HB2 PRO 112 - QE PHE 92 far 0 99 0 - 4.7-5.2 QB GLN 59 - QE PHE 92 far 0 83 0 - 6.1-6.8 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 6.5-7.8 HB3 PRO 58 - QE PHE 92 far 0 92 0 - 7.0-8.1 QB GLU 114 - QE PHE 92 far 0 73 0 - 7.0-7.5 HB3 PRO 58 - QE PHE 392 far 0 92 0 - 7.7-8.2 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 7.9-8.6 QB GLN 105 - QE PHE 92 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 95 + QE PHE 92 OK 88 98 100 89 3.1-4.3 1722=59, 3311/3349=42...(5) QB ALA 95 - QE PHE 392 far 0 98 0 - 5.0-6.7 QG ARG 48 - QE PHE 92 far 0 100 0 - 8.9-9.8 Violated in 1 structures by 0.00 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 1.9-2.6 176/2.2=70, 1657=54...(11) QG2 THR 56 - QE PHE 392 far 0 83 0 - 6.7-7.5 QB ALA 116 - QE PHE 392 far 0 90 0 - 7.7-8.2 HG3 GLN 91 - QE PHE 392 far 0 90 0 - 9.3-11.6 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 9.6-10.1 QG2 THR 56 - QE PHE 92 far 0 83 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 1.7-2.1 3973=95, 174/2.2=67...(13) QG2 VAL 88 - QE PHE 392 far 0 90 0 - 6.3-7.4 QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.6-8.5 QG1 VAL 119 - QE PHE 392 far 0 100 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.53: QD2 LEU 93 + QE PHE 92 OK 53 60 93 95 2.0-3.6 149/2.2=69, 4.0/112=32...(9) QD1 LEU 65 - QE PHE 392 far 0 92 0 - 4.8-5.7 QD1 LEU 65 - QE PHE 92 far 0 92 0 - 5.7-6.3 QD1 LEU 87 - QE PHE 392 far 0 60 0 - 8.5-9.1 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.8-9.7 QD2 LEU 93 - QE PHE 392 far 0 60 0 - 9.2-10.7 Violated in 2 structures by 0.01 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + QE PHE 92 OK 97 100 98 100 3.5-4.1 3354=77, 3951/163=65...(11) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 9.2-10.3 Violated in 1 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.38 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QE PHE 392 OK 100 100 100 100 4.0-4.3 8215/2.2=91, 8216=88...(10) QD2 LEU 62 - QE PHE 92 far 0 100 0 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 4.1-4.4 3349=100, 2.1/165=86...(11) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 4.3-5.4 HB2 PRO 58 - HZ PHE 92 far 0 100 0 - 6.6-7.4 HB2 PRO 58 - HZ PHE 392 far 0 100 0 - 7.0-7.4 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 8.4-9.4 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 9.7-10.2 Violated in 20 structures by 1.15 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.32: HB VAL 119 + HZ PHE 92 OK 32 98 33 100 3.5-5.7 2.1/174=74, 2.1/181=52...(9) HG2 PRO 58 - HZ PHE 92 far 0 87 0 - 7.4-9.3 HB2 GLN 64 - HZ PHE 392 far 0 100 0 - 7.5-8.3 HG2 PRO 58 - HZ PHE 392 far 0 87 0 - 7.8-8.7 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 8.1-8.7 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.2-10.2 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 9.5-10.6 Violated in 18 structures by 1.30 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.76: QB GLN 59 + HZ PHE 392 OK 76 83 100 91 2.0-2.6 159/2.2=58, ~111=33...(9) HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.5-7.3 QB GLN 59 - HZ PHE 92 far 0 83 0 - 7.0-8.1 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.9-8.3 HB3 PRO 58 - HZ PHE 392 far 0 92 0 - 8.0-8.4 HB3 PRO 58 - HZ PHE 92 far 0 92 0 - 8.1-8.8 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 61 - HZ PHE 392 far 0 89 0 - 4.9-5.2 HG LEU 118 - HZ PHE 92 far 0 73 0 - 6.2-6.9 QB ALA 61 - HZ PHE 92 far 0 89 0 - 6.4-7.2 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 7.1-7.9 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.3-8.2 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 8.1-8.6 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.3-8.8 HG LEU 122 - HZ PHE 92 far 0 73 0 - 8.9-9.3 Violated in 20 structures by 0.52 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.99: QG1 VAL 119 + HZ PHE 92 OK 99 100 100 99 2.9-3.4 163/2.2=64, 2.1/169=61...(10) QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 7.9-9.2 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.5-10.5 Violated in 1 structures by 0.00 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 1.7-2.0 2.1/117=77, 1656=69...(9) QG2 THR 56 - HZ PHE 392 far 0 83 0 - 6.4-7.3 QB ALA 116 - HZ PHE 392 far 0 90 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 5.00 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 115 + HZ PHE 92 OK 99 100 100 99 4.2-4.9 1688/2.2=94, 1687/3.8=78 HG LEU 62 - HZ PHE 392 far 7 92 8 - 4.8-5.8 HG LEU 62 - HZ PHE 92 far 0 92 0 - 8.0-9.6 QB ALA 55 - HZ PHE 392 far 0 71 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.43 A increased from 3.23 A): 2 out of 5 assignments used, quality = 0.91: HG LEU 62 + QE PHE 392 OK 88 92 100 96 2.8-3.5 2.1/8216=51, ~8215=36...(11) QB ALA 115 + QE PHE 92 OK 24 100 25 96 2.9-4.0 1688=66, 1687/2.2=60...(6) HG LEU 62 - QE PHE 92 far 0 92 0 - 5.9-7.2 QB ALA 55 - QE PHE 392 far 0 71 0 - 8.6-11.2 QB ALA 115 - QE PHE 392 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 4.46 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 2.8-4.4 2.1/174=92, 3976=89...(10) HG LEU 65 - HZ PHE 392 far 0 90 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - HZ PHE 92 far 0 100 0 - 5.1-5.8 Violated in 20 structures by 1.06 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 5.23 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + HZ PHE 92 OK 89 93 95 100 4.7-5.4 3949/174=86, 3349/2.2=83...(7) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 9.2-10.1 Violated in 2 structures by 0.01 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.89 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.80: HD2 ARG 44 + HH2 TRP 72 OK 80 81 100 100 3.0-4.7 1.8/200=93, 185/2.5=76...(6) QD ARG 74 - HH2 TRP 72 far 0 98 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.69 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.83: HD2 ARG 44 + HZ2 TRP 72 OK 83 83 100 100 3.1-4.7 1.8/186=95, 184/2.5=67...(9) QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.8-10.6 Violated in 1 structures by 0.00 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: HD3 ARG 44 + HZ2 TRP 72 OK 98 100 100 98 2.7-3.6 200/2.5=56, 1.8/185=52...(10) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 7.2-7.7 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 - HZ2 TRP 72 far 0 68 0 - 5.7-6.3 QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 6.2-7.7 Violated in 20 structures by 1.73 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 7.1-8.5 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 9.1-10.7 Violated in 20 structures by 3.13 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 86 - HZ2 TRP 72 far 0 76 0 - 5.0-7.2 HG LEU 87 - HZ2 TRP 72 far 0 68 0 - 5.1-6.8 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 7.3-9.1 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.3-8.2 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 7.5-8.0 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 7.6-8.4 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 9.2-10.1 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 9.7-11.8 Violated in 20 structures by 0.94 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 0 out of 3 assignments used, quality = 0.00: HB3 LEU 86 - HZ2 TRP 72 far 0 100 0 - 6.6-8.2 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 9.5-10.4 Violated in 20 structures by 2.23 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 87 - HZ2 TRP 72 far 0 100 0 - 4.1-5.3 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 9.9-12.8 Violated in 20 structures by 0.97 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.70 A increased from 4.18 A): 1 out of 5 assignments used, quality = 0.85: QD2 LEU 86 + HZ2 TRP 72 OK 85 99 95 90 3.7-4.8 2.1/3081=69, 3078/2.5=54 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 7.4-8.2 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 8.8-9.8 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 10.0-11.0 Violated in 4 structures by 0.01 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 5.11 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.61: QD1 LEU 86 + HZ2 TRP 72 OK 61 71 88 99 3.7-5.6 2.1/193=85, 3081=69...(4) Violated in 5 structures by 0.11 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 3.3-4.4 2.1/198=90, 206/2.5=76...(16) HB3 ARG 44 - HZ2 TRP 72 far 0 100 0 - 4.9-7.0 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 73 + HZ2 TRP 72 OK 98 99 100 100 3.1-3.9 207/2.5=59, 2.1/195=54...(14) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.85 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.88: HG3 ARG 44 + HZ2 TRP 72 OK 88 97 90 100 4.1-5.1 3.0/186=83, 3.0/185=69...(12) Violated in 3 structures by 0.02 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HH2 TRP 72 OK 99 100 100 99 2.9-4.3 186/2.5=76, 1.8/184=60...(9) HB2 CYS 69 - HH2 TRP 72 far 0 99 0 - 5.7-6.2 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 8.6-9.7 Violated in 1 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: QB GLU 90 - HH2 TRP 72 far 0 100 0 - 4.2-5.8 Violated in 20 structures by 0.96 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.2-9.4 HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 9.1-10.4 Violated in 20 structures by 3.79 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.54: HG LEU 87 + HH2 TRP 72 OK 54 68 80 100 3.5-4.9 2.1/204=75, 2.1/205=55...(8) HG LEU 86 - HH2 TRP 72 poor 15 76 20 - 3.7-6.2 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 5.9-7.2 HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 6.3-7.3 QE MET 83 - HH2 TRP 72 far 0 98 0 - 7.6-8.5 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 7.9-8.8 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 8.9-10.5 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 10.0-12.0 Violated in 3 structures by 0.12 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 4.02 A increased from 3.22 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HH2 TRP 72 OK 100 100 100 100 3.0-4.0 3090=92, 215/2.4=69...(9) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.89 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.92: QD1 LEU 87 + HH2 TRP 72 OK 92 100 93 100 4.0-5.1 2.1/204=92, 2.1/203=90...(10) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 6.6-7.4 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 7.2-8.5 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.2-8.0 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 8.4-11.2 Violated in 2 structures by 0.02 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 73 + HH2 TRP 72 OK 96 96 100 100 3.1-3.5 2.1/207=77, 217/2.4=69...(16) HB3 ARG 44 - HH2 TRP 72 far 5 100 5 - 4.4-7.2 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.33 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 3.2-4.2 198/2.5=76, 2.1/206=70...(17) Violated in 0 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 6.5-7.1 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 6.8-9.2 Violated in 20 structures by 0.87 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.38 A increased from 4.12 A): 2 out of 6 assignments used, quality = 0.86: QD1 LEU 87 + HE3 TRP 72 OK 76 76 100 100 3.0-4.3 216/2.5=76, 2.1/8228=60...(10) HG LEU 73 + HE3 TRP 72 OK 42 60 70 99 3.5-5.4 2.1/210=77, 2.1/211=58...(11) QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.5-6.1 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 6.9-8.1 QD2 LEU 89 - HE3 TRP 72 far 0 71 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.2-2.7 217/2.5=64, 1925=53...(13) HB3 ARG 44 - HE3 TRP 72 far 5 99 5 - 4.2-6.5 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.06 A increased from 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 4.3-5.0 2.1/210=92, 218/2.5=75...(12) Violated in 0 structures by 0.00 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HB2 TRP 72 - HZ3 TRP 72 far 0 100 0 - 4.9-5.8 Violated in 20 structures by 1.66 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.53 A increased from 4.26 A): 1 out of 1 assignment used, quality = 0.86: HA CYS 69 + HZ3 TRP 72 OK 86 90 100 95 4.0-4.3 123/2.5=80, 2556/216=38...(5) Violated in 0 structures by 0.00 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 5.14 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.87: HB3 TRP 72 + HZ3 TRP 72 OK 87 100 88 100 4.8-5.7 124/2.5=93, ~122=73...(6) QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 7.7-8.0 Violated in 3 structures by 0.09 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 100 100 100 100 2.2-3.7 2.1/216=67, 204/2.4=63...(12) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 5.8-8.6 Violated in 0 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.76: QD1 LEU 87 + HZ3 TRP 72 OK 76 76 100 100 2.1-3.5 2.1/215=74, 3094/2.5=45...(11) HG LEU 73 - HZ3 TRP 72 far 2 60 3 - 4.1-5.6 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.7-6.4 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.8-7.2 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.5-3.0 210/2.5=73, 3110/215=67...(16) HB3 ARG 44 - HZ3 TRP 72 far 5 97 5 - 4.1-6.9 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.81 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 3.7-4.8 2.1/217=84, 207/2.4=78...(15) Violated in 1 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.1-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 1 out of 3 assignments used, quality = 0.74: QB PRO 40 + HD1 TRP 72 OK 74 89 100 83 1.9-2.4 2.2/51=36, 2.2/222=34...(6) HB3 TRP 72 - HD1 TRP 72 far 12 97 13 - 3.3-3.9 HA ARG 44 - HD1 TRP 72 far 0 83 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 - HD1 TRP 72 far 0 76 0 - 3.9-4.5 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 6.3-7.6 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 8.5-10.1 Violated in 20 structures by 0.66 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.99: HG3 PRO 40 + HD1 TRP 72 OK 99 99 100 99 4.0-4.6 2.2/220=97, 3.8/51=56, ~251=44 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.9-10.7 Violated in 2 structures by 0.00 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 43 - HD1 TRP 72 far 0 95 0 - 4.3-5.2 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 9.2-12.3 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 9.6-12.5 Violated in 20 structures by 1.54 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 6.3-7.1 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 7.2-8.5 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 7.4-8.6 Violated in 20 structures by 1.21 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 6.8-8.8 Violated in 20 structures by 1.63 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.92 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.73: QD1 LEU 73 + HD1 TRP 72 OK 73 73 100 99 3.7-5.0 261/2.6=68, ~262=48...(11) HB3 ARG 44 - HD1 TRP 72 far 0 97 0 - 6.1-7.0 Violated in 1 structures by 0.00 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - HD1 TRP 72 far 12 99 13 - 4.0-5.6 Violated in 17 structures by 0.90 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 2.9-3.8 1.8/49=98, 241/2.2=72...(14) HD3 PRO 97 - QE TYR 352 far 0 96 0 - 5.8-6.4 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-3.9 4.0=100 QB TYR 52 - QE TYR 352 far 0 100 0 - 5.7-6.1 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HB2 PRO 58 - QE TYR 52 far 0 95 0 - 4.4-5.4 HB2 PRO 58 - QE TYR 352 far 0 95 0 - 5.0-6.7 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 9.2-10.6 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 10.0-11.1 Violated in 20 structures by 0.81 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.41 A increased from 3.21 A): 1 out of 8 assignments used, quality = 0.79: HG2 PRO 58 + QE TYR 52 OK 79 89 90 99 2.9-3.6 2.3/48=61, 243/2.2=61...(12) QG GLU 54 - QE TYR 352 poor 15 93 58 28 2.7-5.4 2190=11, 8117/3485=6...(6) HG2 PRO 58 - QE TYR 352 far 11 89 13 - 3.2-4.3 QG GLU 54 - QE TYR 52 far 5 93 5 - 3.5-4.6 HG2 PRO 97 - QE TYR 52 far 0 99 0 - 4.6-5.6 HB VAL 119 - QE TYR 52 far 0 99 0 - 6.8-9.5 HB VAL 119 - QE TYR 352 far 0 99 0 - 7.3-9.2 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 7.5-8.1 Violated in 2 structures by 0.02 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 4.02 A increased from 3.38 A): 1 out of 11 assignments used, quality = 0.58: HB3 PRO 58 + QE TYR 52 OK 58 63 93 100 3.1-4.2 3.0/48=69, 2.3/231=67...(14) HB3 PRO 97 - QE TYR 52 far 0 96 0 - 4.3-5.7 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 4.3-6.1 QB GLU 54 - QE TYR 352 far 0 60 0 - 4.8-6.3 QB GLU 54 - QE TYR 52 far 0 60 0 - 4.8-5.3 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.8-8.6 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 7.0-7.8 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 7.6-8.6 HB3 PRO 97 - QE TYR 352 far 0 96 0 - 7.7-8.8 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 9.4-10.1 QB GLU 99 - QE TYR 352 far 0 100 0 - 9.4-10.3 Violated in 2 structures by 0.01 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 61 - QE TYR 52 far 0 96 0 - 7.1-8.3 QB ALA 61 - QE TYR 352 far 0 96 0 - 8.4-9.3 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 9.3-11.8 Violated in 20 structures by 4.43 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 5.28 A increased from 4.23 A): 3 out of 4 assignments used, quality = 0.99: QB ALA 95 + QE TYR 52 OK 97 98 100 99 4.7-5.2 246/2.2=90, 1713/4.0=75...(5) QB ALA 95 + QE TYR 352 OK 61 98 63 100 5.2-5.9 8176=98, 8175/2.2=98...(5) HG12 ILE 100 + QE TYR 52 OK 49 68 73 100 5.1-5.9 2.1/3485=97, ~3486=58...(7) HG12 ILE 100 - QE TYR 352 far 0 68 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - QE TYR 52 far 0 100 0 - 6.3-7.3 QB ALA 55 - QE TYR 352 far 0 100 0 - 6.6-8.3 QB ALA 102 - QE TYR 52 far 0 89 0 - 9.4-10.3 Violated in 20 structures by 2.17 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - QE TYR 52 far 0 100 0 - 5.2-6.0 QG2 THR 56 - QE TYR 352 far 0 100 0 - 7.1-7.7 Violated in 20 structures by 1.40 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.63 A increased from 3.42 A): 2 out of 12 assignments used, quality = 0.94: QD1 ILE 100 + QE TYR 52 OK 89 97 95 97 3.3-3.7 3485=73, 2731/49=45...(8) HB3 LEU 96 + QE TYR 52 OK 42 60 75 92 3.3-3.8 249/2.2=54, 4.6/49=39...(7) QD1 ILE 100 - QE TYR 352 far 0 97 0 - 4.4-4.9 QG2 ILE 100 - QE TYR 52 far 0 98 0 - 5.2-5.8 HB3 LEU 96 - QE TYR 352 far 0 60 0 - 5.4-5.7 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 6.2-6.7 QQG VAL 104 - QE TYR 52 far 0 85 0 - 7.5-8.3 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 8.0-8.8 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 8.0-8.8 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 8.2-9.6 QQG VAL 104 - QE TYR 352 far 0 85 0 - 8.5-9.3 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 119 - QE TYR 352 far 0 98 0 - 5.7-6.8 QG2 VAL 119 - QE TYR 52 far 0 98 0 - 5.8-7.4 Violated in 20 structures by 2.47 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 5.50 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.72: QD1 LEU 96 + QE TYR 52 OK 72 100 73 100 5.3-5.7 251/2.2=80, 3415/49=68...(7) QD1 LEU 96 - QE TYR 352 far 0 100 0 - 6.5-6.8 Violated in 14 structures by 0.05 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 4.08 A increased from 3.63 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 99 100 100 100 3.3-3.9 3472/3485=55, 3346=50...(15) QD2 LEU 96 + QE TYR 352 OK 50 100 50 100 4.0-4.4 8182=95, 8183/2.2=79...(11) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 4.16 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.89: HD3 PRO 97 + QD TYR 52 OK 89 99 90 100 3.5-4.7 1.8/40=70, 228/2.2=68...(12) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 6.1-6.8 HD3 PRO 97 - QD TYR 352 far 0 99 0 - 7.0-7.6 QD ARG 124 - QD TYR 352 far 0 81 0 - 9.9-15.7 Violated in 2 structures by 0.06 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.1 2.3=100 QB TYR 52 - QD TYR 352 far 0 100 0 - 6.6-7.3 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.52 A increased from 3.32 A): 1 out of 9 assignments used, quality = 0.70: HG2 PRO 58 + QD TYR 52 OK 70 76 93 100 3.1-3.7 2.3/41=78, 2.3/245=63...(13) HG2 PRO 58 - QD TYR 352 far 0 76 0 - 3.7-4.6 QG GLU 54 - QD TYR 352 far 0 83 0 - 4.7-7.3 HG2 PRO 97 - QD TYR 52 far 0 100 0 - 5.1-6.4 QG GLU 54 - QD TYR 52 far 0 83 0 - 5.2-6.0 HB VAL 119 - QD TYR 352 far 0 93 0 - 6.4-7.9 HB VAL 119 - QD TYR 52 far 0 93 0 - 7.5-9.5 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 8.9-9.4 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 8.9-10.0 Violated in 2 structures by 0.01 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 61 - QD TYR 52 far 0 96 0 - 5.8-6.7 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 8.3-10.7 QB ALA 61 - QD TYR 352 far 0 96 0 - 8.6-9.2 HG LEU 122 - QD TYR 352 far 0 60 0 - 9.6-10.7 Violated in 20 structures by 3.36 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 1 out of 7 assignments used, quality = 0.88: HB3 PRO 58 + QD TYR 52 OK 88 89 100 99 2.6-2.9 3.0/41=66, 2.3/243=65...(14) HG3 PRO 97 - QD TYR 52 far 0 99 0 - 4.5-5.8 HB3 PRO 58 - QD TYR 352 far 0 89 0 - 5.1-6.7 QB GLN 59 - QD TYR 352 far 0 87 0 - 5.8-6.6 QB GLN 59 - QD TYR 52 far 0 87 0 - 6.1-6.5 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.2-9.9 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 4.48 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 95 + QD TYR 52 OK 91 100 100 91 4.2-4.5 1713/2.3=82, ~1114=34 QB ALA 95 - QD TYR 352 far 0 100 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - QD TYR 52 far 0 90 0 - 6.0-7.0 QB ALA 55 - QD TYR 352 far 0 90 0 - 8.1-10.0 QB ALA 102 - QD TYR 52 far 0 100 0 - 9.3-10.6 Violated in 20 structures by 2.04 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.88: QG2 THR 56 + QD TYR 52 OK 88 100 100 88 3.3-4.2 2078/2088=50, 818/63=44...(4) QG2 THR 56 - QD TYR 352 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 4.15 A increased from 3.49 A): 1 out of 10 assignments used, quality = 0.68: HB3 LEU 96 + QD TYR 52 OK 68 78 90 97 3.8-4.6 4.6/241=42, 3.2/251=39...(11) QD1 ILE 100 - QD TYR 52 far 0 87 0 - 4.4-5.1 QD1 ILE 100 - QD TYR 352 far 0 87 0 - 4.9-5.5 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 5.8-6.8 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 6.1-6.4 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 6.1-6.9 QQG VAL 104 - QD TYR 52 far 0 68 0 - 7.1-7.9 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 8.2-9.2 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 8.2-8.9 QQG VAL 104 - QD TYR 352 far 0 68 0 - 8.3-9.1 Violated in 3 structures by 0.05 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 - QD TYR 352 far 0 98 0 - 4.7-5.7 QG2 VAL 119 - QD TYR 52 far 0 98 0 - 6.3-7.6 HG LEU 65 - QD TYR 52 far 0 100 0 - 10.0-11.8 Violated in 20 structures by 1.47 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 5.40 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + QD TYR 52 OK 97 100 98 100 4.7-5.4 3.2/249=86, 239/2.2=75...(10) QD1 LEU 96 - QD TYR 352 far 0 100 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - QD TYR 52 far 0 100 0 - 3.7-4.3 QD2 LEU 96 - QD TYR 352 far 0 100 0 - 4.0-4.3 Violated in 20 structures by 0.30 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: HA ASP 120 - HE1 HIS 351 far 0 60 0 - 8.2-9.9 Violated in 20 structures by 4.79 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 54 - HE1 HIS 51 far 0 73 0 - 7.7-9.0 HD3 PRO 98 - HE1 HIS 51 far 0 63 0 - 8.2-10.9 HD2 PRO 97 - HE1 HIS 51 far 0 97 0 - 8.5-10.8 HD3 PRO 58 - HE1 HIS 51 far 0 99 0 - 9.9-11.3 Violated in 20 structures by 2.06 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: HB2 CYS 49 - HE1 HIS 51 far 0 95 0 - 9.8-12.0 Violated in 20 structures by 5.48 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.84 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.71: HB3 HIS 51 + HE1 HIS 51 OK 71 81 100 88 4.7-4.8 5.3=75, 2043/258=33, 784/7.3=27 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.86: QG GLU 53 + HE1 HIS 51 OK 86 90 100 95 2.0-2.6 2.5/260=52, 2.5/259=52...(7) Violated in 0 structures by 0.00 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.47 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.71: HB2 GLU 53 + HE1 HIS 51 OK 71 78 95 96 3.2-5.0 2.5/258=81, 1.8/260=78 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 6.8-8.0 QB ARG 123 - HE1 HIS 351 far 0 78 0 - 7.5-9.4 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 9.6-11.3 Violated in 2 structures by 0.03 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.95: HB3 GLU 53 + HE1 HIS 51 OK 95 99 100 97 2.4-4.4 2.5/258=80, 1.8/259=78 HB3 ARG 124 - HE1 HIS 351 far 0 90 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.62: HB2 PHE 50 + QE PHE 50 OK 62 63 100 99 4.4-4.4 4.5=97, ~81=48...(5) HB2 PHE 47 - QE PHE 50 far 0 93 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.85: QB TYR 52 + QE PHE 50 OK 85 87 100 98 3.0-3.6 2.5/72=69, 2065=42...(8) QB TYR 52 - QE PHE 350 far 0 87 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.75 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.5-4.5 4.5=100 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 4.58 A increased from 3.86 A): 1 out of 7 assignments used, quality = 0.96: HB2 GLN 64 + QE PHE 50 OK 96 99 100 97 3.6-4.5 275/2.2=82, ~276=59, 2330/71=56 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 5.6-6.4 HB VAL 119 - QE PHE 350 far 0 83 0 - 5.9-7.2 HG2 PRO 58 - QE PHE 350 far 0 60 0 - 6.3-6.7 QG GLU 54 - QE PHE 50 far 0 68 0 - 9.0-10.2 QG GLU 54 - QE PHE 350 far 0 68 0 - 9.8-12.0 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.8-11.6 Violated in 1 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.27: HB2 GLU 60 + QE PHE 50 OK 27 73 100 37 2.6-3.2 3.0/8131=29, 2332/71=11 HB3 GLN 64 - QE PHE 50 far 5 98 5 - 3.9-4.7 QG GLU 53 - QE PHE 50 far 0 100 0 - 5.2-5.9 QB GLU 67 - QE PHE 50 far 0 63 0 - 7.3-7.8 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 7.9-9.4 HB2 LEU 118 - QE PHE 350 far 0 60 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 6 assignments used, quality = 0.93: QB ALA 61 + QE PHE 50 OK 93 96 100 97 2.1-3.2 1667=56, 277/2.2=55...(10) QB ARG 46 - QE PHE 50 far 0 85 0 - 7.6-8.4 QB ALA 61 - QE PHE 350 far 0 96 0 - 8.1-9.0 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 8.4-10.5 HB2 ARG 124 - QE PHE 350 far 0 99 0 - 8.6-14.1 HG LEU 122 - QE PHE 350 far 0 60 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 4.60 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.86: QB ALA 95 + QE PHE 50 OK 86 100 90 96 3.3-4.9 1723=89, 2059/262=48...(4) QB ALA 95 - QE PHE 350 far 0 100 0 - 5.3-5.7 QG ARG 66 - QE PHE 50 far 0 71 0 - 8.4-8.8 QG ARG 48 - QE PHE 50 far 0 100 0 - 8.9-9.4 Violated in 2 structures by 0.03 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - QE PHE 50 far 0 98 0 - 7.4-8.0 Violated in 20 structures by 3.61 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - QE PHE 50 far 0 100 0 - 4.6-5.5 Violated in 20 structures by 1.20 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 5.07 A increased from 4.06 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 119 - QE PHE 350 lone 1 98 98 1 4.3-5.1 HG LEU 65 - QE PHE 50 far 0 100 0 - 5.6-7.8 QD2 LEU 68 - QE PHE 50 far 0 99 0 - 6.5-7.5 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 - QE PHE 50 far 0 100 0 - 5.2-6.0 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 8.6-8.9 QD1 LEU 65 - QE PHE 350 far 0 100 0 - 9.8-10.6 Violated in 20 structures by 1.66 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.89 A increased from 4.12 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 65 + QE PHE 50 OK 95 100 95 100 4.4-5.0 2403/2.2=90, 2370/4.5=63...(7) Violated in 3 structures by 0.01 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.3 2.6=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 6.7-7.4 QD ARG 46 - QD PHE 50 far 0 68 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.7-2.7 2.6=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.90: HB2 GLN 64 + QD PHE 50 OK 90 100 100 90 3.6-4.0 1.8/276=75, 264/2.2=59 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 5.9-7.8 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 7.0-8.0 HB VAL 119 - QD PHE 350 far 0 93 0 - 8.0-9.3 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 9.2-9.7 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.4-11.0 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 9.8-10.8 QG GLU 54 - QD PHE 350 far 0 83 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 4.15 A increased from 3.90 A): 1 out of 8 assignments used, quality = 0.85: HB3 GLN 64 + QD PHE 50 OK 85 100 98 87 3.7-4.2 1.8/275=78, ~264=44 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 4.7-5.2 QB GLN 59 - QD PHE 350 far 0 65 0 - 5.3-6.2 QG GLU 53 - QD PHE 50 far 0 90 0 - 6.2-6.6 QB GLN 59 - QD PHE 50 far 0 65 0 - 6.3-7.0 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 6.8-8.0 QB GLU 67 - QD PHE 50 far 0 92 0 - 7.3-8.0 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.8-10.8 Violated in 1 structures by 0.01 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 99 2.0-2.7 266/2.2=76, 1666=75...(8) QB ARG 46 - QD PHE 50 far 0 85 0 - 6.0-6.8 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 6.7-8.7 QB ALA 61 - QD PHE 350 far 0 96 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 95 - QD PHE 50 far 0 97 0 - 4.0-4.5 QB ALA 95 - QD PHE 350 far 0 97 0 - 6.7-7.1 QG ARG 48 - QD PHE 50 far 0 100 0 - 7.0-7.5 QG ARG 46 - QD PHE 50 far 0 71 0 - 7.2-8.3 QB ALA 43 - QD PHE 50 far 0 95 0 - 9.1-9.7 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.9-12.9 Violated in 20 structures by 1.15 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - QD PHE 50 far 0 100 0 - 3.8-4.7 Violated in 20 structures by 1.17 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 4.15 A increased from 3.32 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 3.6-4.0 2403=100, 2370/2.6=71...(9) Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 65 - QD PHE 50 far 0 100 0 - 5.2-6.6 QD2 LEU 68 - QD PHE 50 far 0 99 0 - 5.8-6.7 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 6.1-6.9 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.4-9.1 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 9.8-10.3 Violated in 20 structures by 1.62 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 - QD PHE 50 far 0 100 0 - 4.6-5.2 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 7.6-8.0 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.7-10.9 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 9.6-10.4 Violated in 20 structures by 1.38 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 5.50 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.42: HA CYS 69 + HZ PHE 47 OK 42 98 43 100 5.3-5.9 3.0/86=70, ~91=62...(9) HB2 PHE 92 - HZ PHE 47 far 0 100 0 - 7.3-7.7 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 9.6-11.4 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.6-11.1 Violated in 17 structures by 0.15 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 87 + HZ PHE 47 OK 95 98 100 97 1.8-2.4 1.8/290=62, 3.0/296=52...(8) QB GLN 91 + HZ PHE 47 OK 87 93 100 93 1.9-2.2 2.5/295=50, 2.5/87=41...(8) Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.90: HB2 LEU 87 + HZ PHE 47 OK 90 92 100 98 3.4-4.1 3.0/296=63, 1.8/3103=47...(8) HB VAL 88 - HZ PHE 47 far 0 85 0 - 5.3-6.4 Violated in 2 structures by 0.01 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.43 A increased from 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 3.3-4.4 2405/2.2=86, 2404/3.8=64...(15) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 4.6-8.1 Violated in 1 structures by 0.00 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.83: QD1 LEU 87 + HZ PHE 47 OK 76 76 100 100 1.8-2.2 2.1/296=76, 3.2/290=57...(12) QD1 LEU 65 + HZ PHE 47 OK 29 98 30 100 3.5-4.9 2397/2.2=68, 2.1/291=62...(13) QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.5-7.1 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.7-7.4 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 88 - HZ PHE 47 far 0 76 0 - 5.7-6.1 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.4-8.9 Violated in 20 structures by 1.92 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 - HZ PHE 47 far 0 92 0 - 4.3-4.8 Violated in 20 structures by 0.94 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.58: HG3 GLN 91 + HZ PHE 47 OK 58 63 100 92 3.2-4.0 8294/291=49, 3.8/87=45...(7) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 8.3-8.9 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.77: HG LEU 87 + HZ PHE 47 OK 77 99 80 98 3.0-4.2 3099=62, 3.0/290=53...(8) QB ARG 48 - HZ PHE 47 far 0 85 0 - 4.7-5.4 HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.9-8.3 HG LEU 84 - HZ PHE 47 far 0 89 0 - 7.6-10.1 QE MET 83 - HZ PHE 47 far 0 63 0 - 9.5-9.9 Violated in 3 structures by 0.08 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.4 2.7=100 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 6.4-7.0 QD ARG 46 - QD PHE 47 far 0 68 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.4 2.7=100 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 7.6-10.0 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - QD PHE 47 far 0 93 0 - 9.7-10.2 Violated in 20 structures by 5.96 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.98: HB2 LEU 68 + QD PHE 47 OK 98 99 100 99 2.1-3.6 3.2/306=54, 1.8/2523=49...(11) HB3 GLN 64 - QD PHE 47 far 0 63 0 - 4.5-5.3 QG GLU 90 - QD PHE 47 far 0 60 0 - 5.6-8.0 QB GLN 71 - QD PHE 47 far 0 63 0 - 6.9-7.4 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.1-10.6 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.77 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 3.8-4.7 315/2.2=90, 3.2/2404=80...(13) HB3 LEU 62 - QD PHE 47 far 0 71 0 - 9.1-10.0 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 2.4-3.0 2404=88, 2405/2.2=61...(13) HG2 ARG 44 + QD PHE 47 OK 54 100 95 57 2.0-4.6 3.0/1837=25, 319/2.2=25...(6) Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.73: QD1 LEU 87 + QD PHE 47 OK 73 89 98 84 3.5-4.0 3095/2.2=42, 292/3.8=34...(7) QD1 LEU 65 - QD PHE 47 far 0 100 0 - 4.6-5.3 QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.6-6.9 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 6.6-7.2 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.4-9.0 Violated in 5 structures by 0.02 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 65 - QD PHE 47 far 0 98 0 - 3.9-5.1 QD2 LEU 68 - QD PHE 47 far 0 100 0 - 4.4-4.8 Violated in 19 structures by 0.38 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 2.3-3.6 3.2/301=54, 2511=47...(14) Violated in 0 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 0 93 0 - 6.7-7.0 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.4-7.8 QG ARG 74 - QD PHE 47 far 0 98 0 - 9.1-10.4 Violated in 20 structures by 2.39 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.82: HB3 PHE 47 + QE PHE 47 OK 82 83 100 99 4.4-4.4 4.5=97, ~101=46...(4) HB3 PHE 92 - QE PHE 47 far 0 100 0 - 7.1-7.5 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.7-9.5 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.7-9.2 HE2 LYS 80 - QE PHE 47 far 0 68 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.4 4.5=100 HB2 PHE 50 - QE PHE 47 far 0 63 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.43 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.90: HB3 CYS 69 + QE PHE 47 OK 90 93 98 99 3.6-4.3 2549=71, 1.8/2550=63...(7) HG2 GLN 59 - QE PHE 347 far 0 83 0 - 8.9-9.6 Violated in 1 structures by 0.02 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.98: HB2 CYS 69 + QE PHE 47 OK 97 100 98 99 2.4-3.2 1.8/311=66, 2550=56...(8) HD3 ARG 44 + QE PHE 47 OK 47 98 63 77 3.7-5.5 ~1837=32, 1149/1843=28...(6) HB3 PHE 50 - QE PHE 47 far 0 92 0 - 5.8-6.3 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 61 - QE PHE 47 far 0 87 0 - 4.9-5.6 QB ARG 46 - QE PHE 47 far 0 95 0 - 7.4-7.6 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 7.6-8.3 HB3 PRO 112 - QE PHE 47 far 0 100 0 - 8.8-9.2 HB3 GLU 113 - QE PHE 347 far 0 99 0 - 9.3-11.3 Violated in 20 structures by 1.11 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 87 + QE PHE 47 OK 97 100 100 97 2.8-3.3 3103/2.2=43, ~290=43...(9) QB GLN 91 + QE PHE 47 OK 96 100 100 96 2.3-2.8 3.4/98=42, 3217/2405=34...(10) HB3 MET 83 - QE PHE 47 far 0 78 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.8-2.8 3.2/2405=60, 3.2/2397=55...(15) HB3 LEU 86 - QE PHE 47 far 0 100 0 - 7.5-8.6 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 8.1-9.0 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 88 + QE PHE 47 OK 95 97 98 100 3.7-4.1 3164=96, 3.2/95=61...(6) Violated in 1 structures by 0.01 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.23 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.74: HG LEU 65 + QE PHE 47 OK 74 78 95 100 2.1-4.2 2.1/2405=82, 2.1/2397=76...(12) QD2 LEU 68 - QE PHE 47 far 0 95 0 - 6.2-6.5 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 7.0-8.2 Violated in 4 structures by 0.02 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 87 + QE PHE 47 OK 76 76 100 100 2.0-2.3 304/2.2=65, 292/2.2=46...(19) QD1 LEU 65 + QE PHE 47 OK 69 98 70 100 2.8-4.1 2397=85, 2.1/2405=72...(15) QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.9-6.6 HG LEU 73 - QE PHE 47 far 0 60 0 - 6.6-7.5 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.9-2.9 2405=91, 2404/2.2=66...(15) HG2 ARG 44 + QE PHE 47 OK 63 100 95 66 2.5-5.8 4.0/1843=26, 303/2.2=24...(5) Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.96: H HIS 51 + HD2 HIS 51 OK 96 100 100 97 2.4-3.8 782/4.0=60, 796/69=60...(4) H THR 56 - HD2 HIS 51 far 0 100 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.81 A increased from 4.52 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 3.9-4.8 2.9/88=77, 4.7/290=57...(9) Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.1-2.9 4.7=98, 3.6/101=76...(9) Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.15 A increased from 3.50 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 - HE3 TRP 72 lone 16 87 93 19 3.6-4.4 3095/3094=19 HH2 TRP 72 - HE3 TRP 72 far 0 97 0 - 4.3-4.3 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.82 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 - QD1 ILE 400 far 0 100 0 - 5.2-7.9 HG3 PRO 58 - QD1 ILE 100 far 0 100 0 - 7.0-8.1 HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 7.3-7.6 Violated in 20 structures by 1.95 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.99: HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 2.7-3.3 2.3/2728=76, 3385=70...(20) QG GLU 54 - QD1 ILE 400 poor 19 94 85 23 1.9-4.1 2190/237=7, 3.4/2731=6...(6) HB VAL 119 - QD1 ILE 100 far 0 99 0 - 4.1-6.6 HG2 PRO 58 - QD1 ILE 400 far 0 90 0 - 5.0-7.9 HG2 PRO 58 - QD1 ILE 100 far 0 90 0 - 5.7-7.0 QG GLU 54 - QD1 ILE 100 far 0 94 0 - 8.1-8.9 QG GLU 125 - QD1 ILE 100 far 0 65 0 - 8.6-12.4 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.73 A): 2 out of 13 assignments used, quality = 0.83: HB2 LEU 118 + HA ALA 115 OK 75 87 90 96 3.1-4.6 3.2/3942=55, 3.0/3888=54...(9) QB GLN 59 + HA ALA 416 OK 34 65 83 64 3.2-4.0 8137/2.1=47, ~2197=29 QB GLU 114 - HA ALA 115 far 0 72 0 - 4.2-4.3 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.5-6.8 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 4.8-5.1 QG GLU 90 - HA ALA 115 far 0 98 0 - 5.8-8.5 QB GLN 59 - HA ALA 415 far 0 62 0 - 6.7-7.7 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.9-7.0 QB GLN 59 - HA ALA 116 far 0 65 0 - 8.6-9.5 QB GLU 67 - HA ALA 416 far 0 91 0 - 8.6-9.2 QG GLU 90 - HA ALA 116 far 0 100 0 - 9.1-10.6 HB3 GLN 64 - HA ALA 416 far 0 100 0 - 9.1-9.5 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 60 - HA ALA 416 far 0 99 0 - 4.1-6.2 HG3 GLU 60 - HA ALA 415 far 0 97 0 - 7.6-10.3 HG2 GLN 101 - HA ALA 115 far 0 65 0 - 8.1-9.2 HG2 GLN 101 - HA ALA 116 far 0 67 0 - 8.3-9.1 HB VAL 88 - HA ALA 416 far 0 70 0 - 9.8-12.4 Violated in 20 structures by 1.90 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 2 out of 6 assignments used, quality = 0.98: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.8-2.9 2.9=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.5-3.5 3.6=100 H GLN 59 - HA ALA 416 far 0 100 0 - 5.8-6.5 H LEU 89 - HA ALA 115 far 0 79 0 - 8.7-9.4 H GLN 59 - HA ALA 116 far 0 100 0 - 9.5-10.2 H LEU 89 - HA ALA 116 far 0 82 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 98 99 100 99 3.6-4.0 574/3.6=79, 531/584=67...(5) H LEU 118 + HA ALA 115 OK 95 97 100 98 3.4-3.7 3921/3942=58, 586=57...(5) H GLU 114 - HA ALA 115 far 0 94 0 - 5.1-5.2 H GLU 114 - HA ALA 116 far 0 97 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 3.37 A increased from 2.70 A): 1 out of 3 assignments used, quality = 0.75: ?HB3 LEU 73 + QE MET 83 OK 75 97 98 79 2.8-3.3 1003/996=35...(7) HG LEU 73 - QE MET 83 far 0 95 0 - 3.8-5.1 QD1 LEU 65 - QE MET 83 far 0 71 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HG3 LYS 80 - QE MET 83 far 5 100 5 - 3.5-6.5 Violated in 0 structures by 0.00 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.95: HB2 MET 83 + QE MET 83 OK 95 98 100 97 2.5-2.8 2977=84, 3.0/1640=38...(7) HB VAL 77 - QE MET 83 far 0 83 0 - 4.2-4.7 HG3 GLU 81 - QE MET 83 far 0 98 0 - 6.8-7.7 HG3 GLU 113 - QE MET 383 far 0 95 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.5-2.6 3.4=100 HB2 CYS 69 - QE MET 83 far 0 90 0 - 6.7-8.0 HD3 ARG 44 - QE MET 83 far 0 98 0 - 9.0-9.9 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 2 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 far 2 63 3 - 2.1-6.2 HD3 ARG 66 - QE MET 83 far 0 68 0 - 7.5-10.5 Violated in 19 structures by 1.28 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.45 A increased from 3.07 A): 1 out of 3 assignments used, quality = 0.70: HA LYS 80 + QE MET 83 OK 70 100 98 72 2.6-3.4 3.0/1650=29...(5) HA LEU 84 - QE MET 83 far 0 71 0 - 5.1-5.4 HA ARG 66 - QE MET 83 far 0 96 0 - 6.9-7.5 Violated in 0 structures by 0.00 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 5.13 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.78: H LEU 73 + QE MET 83 OK 78 81 98 100 4.8-5.2 4.0/1635=82, 3.0/2648=75...(6) H ARG 70 - QE MET 83 far 0 98 0 - 6.6-7.2 Violated in 3 structures by 0.00 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; 4.46 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 4.1-4.3 3.0/8124=80, 3.0/1648=75...(8) Violated in 0 structures by 0.00 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.95 A increased from 4.16 A): 1 out of 1 assignment used, quality = 0.73: QE PHE 50 + HA GLU 60 OK 73 76 100 97 4.5-4.9 265/3.0=65, 1667/4.8=64...(5) Violated in 0 structures by 0.00 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 5.04 A increased from 4.03 A): 0 out of 2 assignments used, quality = 0.00: H ASP 120 - HA GLU 360 lone 4 60 98 7 4.2-5.1 4.7/191=6 H GLU 53 - HA GLU 60 far 0 60 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.80 A): 2 out of 10 assignments used, quality = 0.97: HZ PHE 92 + QB ALA 116 OK 93 93 100 99 1.7-2.0 176=84, 117/2.1=72...(8) QD PHE 92 + QB ALA 116 OK 62 96 68 97 3.7-4.2 2.2/162=60, 3.8/176=42...(8) HE22 GLN 59 - QB ALA 116 far 0 99 0 - 4.3-5.3 HE22 GLN 59 - QB ALA 416 far 0 99 0 - 6.1-7.7 QD PHE 92 - QB ALA 416 far 0 96 0 - 6.8-7.3 H LEU 96 - QB ALA 116 far 0 60 0 - 8.4-9.2 H LEU 96 - QB ALA 416 far 0 60 0 - 9.1-11.0 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 9.4-10.9 H PHE 50 - QB ALA 416 far 0 97 0 - 9.6-10.0 HZ PHE 92 - QB ALA 416 far 0 93 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 8135 from fc12no.peaks (8.49, 1.25, 18.25 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.81: H ALA 116 + QB ALA 116 OK 81 81 100 100 2.0-2.1 3.0=100 H GLN 59 - QB ALA 416 far 0 100 0 - 5.5-5.8 H LEU 68 - QB ALA 416 far 0 63 0 - 7.6-7.9 H GLN 59 - QB ALA 116 far 0 100 0 - 8.1-8.7 H LEU 89 - QB ALA 116 far 0 76 0 - 8.3-9.0 H LEU 89 - QB ALA 416 far 0 76 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.90 A increased from 3.12 A): 1 out of 13 assignments used, quality = 0.75: QB GLN 59 + QB ALA 416 OK 75 98 95 81 3.4-4.0 2.5/2197=29, 170/176=28...(7) HB2 GLU 60 - QB ALA 416 far 2 99 3 - 4.0-4.3 HB2 PRO 112 - QB ALA 116 far 0 81 0 - 4.7-5.2 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.3-5.4 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.5-7.2 QB GLU 67 - QB ALA 416 far 0 100 0 - 5.6-6.1 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 6.2-6.5 QB GLN 59 - QB ALA 116 far 0 98 0 - 7.0-7.7 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 7.2-8.2 QG GLU 90 - QB ALA 116 far 0 81 0 - 8.5-10.0 QB GLU 85 - QB ALA 416 far 0 100 0 - 8.7-9.9 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 8.8-9.2 QB GLU 85 - QB ALA 116 far 0 100 0 - 9.4-10.1 Violated in 1 structures by 0.01 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 416 far 0 99 0 - 3.5-4.8 HG2 GLU 67 - QB ALA 416 far 0 93 0 - 7.6-8.0 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 8.9-9.5 Violated in 20 structures by 1.21 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.68: HB3 LEU 62 + QB ALA 416 OK 68 76 100 89 2.7-3.4 3.2/8301=57, 885/1661=26...(7) HB3 LEU 89 - QB ALA 116 far 0 100 0 - 6.1-7.2 HB3 LEU 65 - QB ALA 416 far 0 96 0 - 6.7-7.3 HB3 LEU 62 - QB ALA 116 far 0 76 0 - 9.5-9.9 Violated in 0 structures by 0.00 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 - 5.8-6.4 QD1 LEU 96 - QB ALA 416 far 0 93 0 - 9.4-10.6 Violated in 20 structures by 3.19 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; 4.64 A increased from 4.12 A): 1 out of 5 assignments used, quality = 0.86: HB2 LEU 65 + QB ALA 61 OK 86 89 98 99 3.7-4.5 3.2/1598=76, 3.0/1599=71...(6) HB3 GLN 101 - QB ALA 61 far 0 95 0 - 8.7-10.4 HB VAL 104 - QB ALA 61 far 0 100 0 - 9.5-11.0 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.5-10.0 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.9-10.5 Violated in 1 structures by 0.01 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 65 + QB ALA 61 OK 98 99 100 99 2.2-3.6 2.1/1598=81, 2.1/1597=63...(6) QG2 VAL 119 - QB ALA 361 far 0 100 0 - 5.4-6.5 QG2 VAL 119 - QB ALA 61 far 0 100 0 - 7.0-7.9 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.3-7.9 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.4-8.2 HG LEU 65 - QB ALA 361 far 0 99 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.1-2.2 3.1=100 H ALA 61 - QB ALA 361 far 0 83 0 - 7.5-8.3 H LEU 118 - QB ALA 361 far 0 73 0 - 8.6-9.3 H GLU 114 - QB ALA 361 far 0 83 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 4.63 A increased from 3.89 A): 1 out of 3 assignments used, quality = 0.76: HB THR 56 + QB ALA 55 OK 76 83 93 99 3.9-4.8 3.0/2106=70, 4.0/1707=69...(6) HA ARG 123 - QB ALA 355 far 16 90 18 - 3.6-5.9 HA LEU 122 - QB ALA 355 far 0 100 0 - 6.4-9.4 Violated in 2 structures by 0.01 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 5.12 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.5-5.0 3.6/2106=74, 4.4/1707=73...(7) HE21 GLN 101 - QB ALA 355 far 0 81 0 - 8.6-12.1 H ALA 95 - QB ALA 355 far 0 93 0 - 9.3-12.6 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 1 assignment used, quality = 0.00: QD ARG 48 - HA ARG 66 far 0 42 0 - 9.3-12.3 Violated in 20 structures by 6.12 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HA GLU 113 far 0 100 0 - 9.9-10.7 Violated in 20 structures by 2.67 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HA GLU 413 OK 98 99 100 99 3.4-3.8 2.1/3837=54, 2316/2.9=51...(12) QD1 LEU 73 - HA ARG 66 far 0 51 0 - 4.7-5.2 QD2 LEU 62 - HA ARG 66 far 0 55 0 - 6.3-6.7 QD2 LEU 62 - HA GLU 113 far 0 99 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.35: H CYS 69 + HA ARG 66 OK 35 47 100 75 4.1-4.4 4.0/2546=43, 4.0/2541=39 H LEU 65 - HA ARG 66 far 0 33 0 - 5.3-5.4 H LEU 65 - HA GLU 413 far 0 70 0 - 5.6-6.3 H GLU 60 - HA GLU 413 far 0 70 0 - 8.4-8.8 H CYS 69 - HA GLU 413 far 0 91 0 - 9.7-10.7 HE ARG 44 - HA ARG 66 far 0 27 0 - 9.9-13.9 Violated in 4 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.85: HG3 GLU 76 + QG2 VAL 77 OK 85 89 98 99 3.2-4.0 ~2779=59, 1.8/2754=46...(9) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 8.2-9.5 Violated in 5 structures by 0.02 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.9-2.1 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 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 3.0=100 HE21 GLN 59 - QB ALA 395 far 15 87 18 - 2.9-5.0 HE21 GLN 59 - QB ALA 95 far 4 87 5 - 3.8-5.5 H GLY 57 - QB ALA 395 far 0 90 0 - 5.5-6.9 HE21 GLN 101 - QB ALA 95 far 0 81 0 - 5.6-6.1 H ALA 95 - QB ALA 395 far 0 93 0 - 5.6-8.6 H GLY 57 - QB ALA 95 far 0 90 0 - 6.9-7.8 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 4.19 A increased from 3.94 A): 1 out of 7 assignments used, quality = 0.65: HD2 PRO 58 + QB ALA 395 OK 65 97 85 79 3.6-4.8 1.8/1715=72, 91/8347=12...(4) HD2 PRO 58 - QB ALA 95 far 0 97 0 - 4.5-5.1 HA TYR 52 - QB ALA 95 far 0 100 0 - 5.5-6.9 HA TYR 52 - QB ALA 395 far 0 100 0 - 6.7-7.6 HA ALA 63 - QB ALA 95 far 0 100 0 - 9.3-11.0 HA GLN 64 - QB ALA 95 far 0 87 0 - 9.4-10.8 HA ALA 63 - QB ALA 395 far 0 100 0 - 9.7-10.2 Violated in 3 structures by 0.08 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.92 A increased from 4.37 A): 2 out of 9 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.7-4.9 4.8=100 HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.5-4.9 4.8=100 HA LEU 62 - QB ALA 95 far 0 100 0 - 6.7-8.3 HA2 GLY 94 - QB ALA 395 far 0 65 0 - 7.8-10.4 HA LEU 62 - QB ALA 395 far 0 100 0 - 7.8-8.7 HA3 GLY 94 - QB ALA 395 far 0 100 0 - 8.3-10.8 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.5-10.2 HA GLU 113 - QB ALA 95 far 0 93 0 - 8.9-9.3 HA GLU 113 - QB ALA 395 far 0 93 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 - QB ALA 95 far 0 97 0 - 5.0-5.7 QD1 LEU 65 - QB ALA 395 far 0 97 0 - 6.8-7.7 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 7.5-8.8 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 8.6-9.3 Violated in 20 structures by 1.26 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.53 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 - QB ALA 95 far 0 99 0 - 5.5-6.2 QD2 LEU 65 - QB ALA 395 far 0 99 0 - 7.7-8.2 Violated in 20 structures by 1.22 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - QB ALA 95 far 0 92 0 - 8.6-9.5 Violated in 20 structures by 4.63 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 0 out of 11 assignments used, quality = 0.00: HB2 LEU 93 - QB ALA 95 far 0 85 0 - 5.7-6.0 HB VAL 104 - QB ALA 95 far 0 90 0 - 6.7-8.3 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 7.5-8.2 HG LEU 122 - QB ALA 95 far 0 92 0 - 7.7-9.1 HG LEU 118 - QB ALA 95 far 0 92 0 - 7.9-9.1 HB2 LEU 65 - QB ALA 95 far 0 100 0 - 8.0-9.2 QB ARG 123 - QB ALA 95 far 0 73 0 - 9.0-10.6 HB2 GLU 53 - QB ALA 395 far 0 73 0 - 9.0-10.0 HB2 LEU 93 - QB ALA 395 far 0 85 0 - 9.2-12.2 HB2 GLU 53 - QB ALA 95 far 0 73 0 - 9.3-10.4 HB2 LEU 65 - QB ALA 395 far 0 100 0 - 9.7-10.7 Violated in 20 structures by 0.91 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 95 far 0 68 0 - 6.9-8.2 HG3 GLU 60 - QB ALA 395 far 0 68 0 - 7.0-7.8 QG GLU 99 - QB ALA 95 far 0 97 0 - 8.1-9.8 HB VAL 88 - QB ALA 95 far 0 100 0 - 8.2-10.2 QB GLN 107 - QB ALA 95 far 0 60 0 - 8.7-10.5 HB VAL 88 - QB ALA 395 far 0 100 0 - 10.0-12.3 Violated in 20 structures by 1.73 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: HG2 GLN 64 - QB ALA 95 far 0 99 0 - 6.8-9.0 HB3 ASP 120 - QB ALA 95 far 0 100 0 - 8.2-9.2 HG2 GLN 64 - QB ALA 395 far 0 99 0 - 8.4-9.0 HB3 ASP 120 - QB ALA 395 far 0 100 0 - 9.5-11.1 Violated in 20 structures by 3.41 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 48 - QB ALA 95 far 0 71 0 - 8.4-10.2 HB3 HIS 51 - QB ALA 95 far 0 99 0 - 9.0-9.5 Violated in 20 structures by 4.60 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.0-2.4 3.2=100 QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 6.0-6.9 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 7.0-7.8 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 7.6-8.2 HB3 LEU 96 - QD2 LEU 396 far 0 84 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.33 A): 2 out of 9 assignments used, quality = 0.89: HB3 PRO 58 + QD2 LEU 96 OK 68 94 100 72 3.5-4.3 8254/3347=46...(4) QB GLN 59 + QD2 LEU 396 OK 67 78 100 86 2.2-3.7 159/167=47, 170/183=41...(6) HB3 PRO 58 - QD2 LEU 396 far 0 94 0 - 4.5-6.4 HG3 PRO 97 - QD2 LEU 96 far 0 95 0 - 5.8-6.0 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 6.3-7.2 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 8.4-9.4 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 9.8-10.0 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 9.8-10.5 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 5.21 A increased from 4.16 A): 2 out of 2 assignments used, quality = 0.96: QB TYR 52 + QD2 LEU 96 OK 93 93 100 100 4.1-5.1 2060=64, 3343/3312=64...(9) QB TYR 52 + QD2 LEU 396 OK 39 93 45 93 5.0-5.5 2.3/8339=53, ~8340=42...(7) Violated in 0 structures by 0.00 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.3-3.0 4.1=100 HA LEU 96 - QD2 LEU 396 far 0 98 0 - 7.6-8.7 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 9.4-10.3 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 14 assignments used, quality = 1.00: HD3 PRO 58 + QD2 LEU 396 OK 98 98 100 99 1.7-3.4 2156/1753=61...(13) HD2 PRO 97 + QD2 LEU 96 OK 94 96 98 100 4.1-4.5 1.8/3327=88, 3413=83...(18) HA GLU 54 + QD2 LEU 396 OK 26 73 75 47 3.7-5.8 2184/8339=19...(6) HD3 PRO 58 - QD2 LEU 96 far 0 98 0 - 5.1-7.0 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 5.3-6.1 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 7.7-8.2 HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 8.1-8.4 HD2 PRO 97 - QD2 LEU 396 far 0 96 0 - 8.7-9.6 HA GLU 54 - QD2 LEU 96 far 0 73 0 - 8.7-9.4 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 9.1-10.4 HA3 GLY 94 - QD2 LEU 396 far 0 84 0 - 9.6-11.5 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 9.8-10.6 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 9.9-11.3 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.94: HG LEU 87 + QD2 LEU 73 OK 78 90 88 100 3.5-4.6 8278/2.1=92, 2.1/3134=87...(15) HG LEU 86 + QD2 LEU 73 OK 70 85 83 100 2.6-4.9 2.1/3068=91, 3066=84...(7) HG LEU 84 - QD2 LEU 73 far 0 97 0 - 5.4-6.4 HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 6.7-7.3 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 8.8-9.7 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 9.4-10.5 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 3 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.9-3.4 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 0 63 0 - 8.2-8.9 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 8186 from fc12no.peaks (0.74, -0.63, 21.81 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.94: ?HB3 LEU 73 + QD2 LEU 73 OK 91 91 100 100 2.7-3.2 1918/2.1=99, 1003/4.9=27...(7) QD1 LEU 84 + QD2 LEU 73 OK 31 95 33 100 3.1-4.1 8312/2.1=83, 3067=68...(14) QD1 LEU 87 - QD2 LEU 73 far 0 95 0 - 4.1-4.9 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.5-8.5 QD2 LEU 89 - QD2 LEU 73 far 0 94 0 - 7.9-8.9 QD2 LEU 45 - QD2 LEU 73 far 0 83 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 8187 from fc12no.peaks (0.90, -0.63, 21.81 ppm; 3.91 A): 3 out of 5 assignments used, quality = 0.96: QD2 LEU 86 + QD2 LEU 73 OK 88 95 93 99 2.4-3.9 2.1/3068=84, 2.1/3066=54...(8) ?HB3 LEU 73 + QD2 LEU 73 OK 52 97 100 54 2.7-3.2 1004/4.9=54 QG2 VAL 77 + QD2 LEU 73 OK 24 92 45 58 3.8-4.3 1730/2937=43, 1739/4.9=27 QG1 VAL 77 - QD2 LEU 73 far 0 96 0 - 5.2-6.2 QG1 VAL 88 - QD2 LEU 73 far 0 93 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.97: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG2 VAL 119 far 0 83 0 - 5.0-7.2 HG2 PRO 58 - QG2 VAL 419 far 0 83 0 - 5.3-7.2 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 5.8-8.9 HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 6.9-9.2 HB2 GLN 64 - QG2 VAL 419 far 0 100 0 - 7.0-8.5 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 7.2-8.1 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 7.6-9.4 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 8.4-11.7 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 8189 from fc12no.peaks (6.53, 0.98, 21.81 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG2 VAL 419 far 0 98 0 - 5.7-6.8 QE TYR 52 - QG2 VAL 119 far 0 98 0 - 5.8-7.4 Violated in 20 structures by 2.18 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.58: H LEU 118 + QG2 VAL 119 OK 58 92 68 94 3.6-5.7 8239/2.1=76, 531/3979=69 H GLU 114 - QG2 VAL 119 far 0 85 0 - 8.2-10.1 Violated in 5 structures by 0.30 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.8-3.0 4.3=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 5.6-7.1 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.30 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - QG1 VAL 88 far 0 87 0 - 8.3-9.7 Violated in 20 structures by 3.40 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.1-2.4 3.2=100 HA SER 79 - QG1 VAL 77 far 0 94 0 - 7.2-8.2 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 8.3-9.8 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 9.4-10.0 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 3 assignments used, quality = 0.00: H CYS 69 - QG1 VAL 88 far 0 99 0 - 7.8-8.1 H GLU 60 - QG1 VAL 88 far 0 90 0 - 8.3-9.4 H GLU 60 - QG1 VAL 388 far 0 90 0 - 9.0-9.8 Violated in 20 structures by 3.39 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QG1 VAL 88 OK 99 100 100 99 1.7-2.4 2262=84, 3148/2.1=44...(14) QD2 LEU 62 - QG1 VAL 388 far 0 100 0 - 3.8-4.2 QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 6.8-7.5 QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.65 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 62 - QG1 VAL 88 far 5 99 5 - 3.7-5.1 HB3 LEU 89 - QG1 VAL 88 far 0 67 0 - 4.0-4.8 HB3 LEU 62 - QG1 VAL 388 far 0 99 0 - 5.8-6.4 HG3 GLN 91 - QG1 VAL 88 far 0 62 0 - 5.9-7.4 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 8.4-9.5 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 9.5-10.4 Violated in 20 structures by 0.21 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.71 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 74 - QG1 VAL 77 far 0 93 0 - 4.8-6.6 QG ARG 66 - QG1 VAL 88 far 0 84 0 - 5.5-5.8 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 6.4-7.1 QB ALA 63 - QG1 VAL 388 far 0 75 0 - 8.1-8.5 QG ARG 66 - QG1 VAL 388 far 0 84 0 - 8.5-9.2 Violated in 20 structures by 1.01 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.35 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 61 - QG1 VAL 88 far 0 88 0 - 3.7-4.7 QB ARG 66 - QG1 VAL 88 far 0 91 0 - 4.6-5.2 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 7.2-8.0 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 8.0-8.6 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 8.3-10.5 QB ARG 66 - QG1 VAL 388 far 0 91 0 - 8.7-9.4 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 9.5-12.2 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 9.6-10.8 Violated in 20 structures by 0.57 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 2 out of 9 assignments used, quality = 0.71: HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HG3 GLU 76 + QG1 VAL 77 OK 33 98 38 89 2.3-5.5 1.8/2754=30, 2753/2.1=29...(7) HB2 LEU 89 - QG1 VAL 88 far 10 65 15 - 3.1-4.4 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 7.0-8.1 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 7.9-8.6 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 8.4-10.3 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 8.5-9.6 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 9.8-10.2 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.03 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 - QG1 VAL 88 far 0 70 0 - 8.9-9.3 HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 9.7-11.3 Violated in 20 structures by 4.59 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.24 A): 1 out of 11 assignments used, quality = 0.72: HA LEU 62 + QG1 VAL 88 OK 72 86 88 96 2.6-3.5 8234/2.1=69, 779/8196=45...(9) HD3 PRO 112 - QG1 VAL 88 far 0 99 0 - 3.8-4.4 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 5.2-6.1 HA ARG 66 - QG1 VAL 88 far 0 100 0 - 5.8-6.3 HA LEU 62 - QG1 VAL 388 far 0 86 0 - 6.8-7.7 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 6.9-7.3 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 7.3-8.3 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 8.3-8.8 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.5-9.8 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 8.6-10.0 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 9.0-9.8 Violated in 2 structures by 0.04 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.78 A): 0 out of 4 assignments used, quality = 0.00: H LEU 86 - QG1 VAL 88 far 0 100 0 - 4.3-6.0 HZ PHE 47 - QG1 VAL 88 far 0 97 0 - 5.7-6.1 HD1 TRP 72 - QG1 VAL 77 far 0 95 0 - 7.4-8.6 H LEU 86 - QG1 VAL 77 far 0 100 0 - 9.8-11.6 Violated in 20 structures by 1.21 A. Peak 8204 from fc12no.peaks (7.32, 0.90, 21.81 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 - QG1 VAL 88 far 0 70 0 - 7.6-8.7 H TRP 72 - QG1 VAL 77 far 0 60 0 - 8.6-10.1 Violated in 20 structures by 3.54 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.89 A increased from 4.12 A): 1 out of 5 assignments used, quality = 0.86: H GLU 90 + QG1 VAL 88 OK 86 94 100 92 4.3-4.9 404/4.2=66, 405/1122=57 H ALA 63 - QG1 VAL 88 far 0 99 0 - 5.6-6.5 H ALA 63 - QG1 VAL 388 far 0 99 0 - 8.3-8.8 H ALA 117 - QG1 VAL 388 far 0 67 0 - 9.0-9.9 H ALA 117 - QG1 VAL 88 far 0 67 0 - 9.3-9.8 Violated in 1 structures by 0.00 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.26 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 - QG1 VAL 88 far 0 62 0 - 6.6-7.6 H LEU 84 - QG1 VAL 77 far 0 63 0 - 8.6-9.8 Violated in 20 structures by 2.82 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.40 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 116 - QD2 LEU 362 far 0 64 0 - 4.2-4.4 QB ALA 116 - QD2 LEU 62 far 0 64 0 - 6.3-6.8 HG3 GLN 91 - QD2 LEU 62 far 0 99 0 - 7.4-8.9 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 9.2-9.6 Violated in 20 structures by 0.84 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 4.50 A increased from 3.60 A): 2 out of 8 assignments used, quality = 0.89: QB ALA 61 + QD2 LEU 62 OK 86 86 100 100 3.9-4.5 1595=87, 8145/8215=68...(13) QB ARG 66 + QD2 LEU 62 OK 22 92 30 80 4.4-4.9 2425/3148=60, 941/948=49 QB ALA 61 - QD2 LEU 362 far 0 86 0 - 5.9-6.5 QB ARG 66 - QD2 LEU 362 far 0 92 0 - 8.1-8.8 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 8.4-9.0 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 8.8-10.4 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 9.8-12.7 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.49 A): 1 out of 13 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 362 OK 96 96 100 100 1.9-2.7 3752=67, 1.8/8266=55...(20) HB2 PRO 112 - QD2 LEU 62 far 0 96 0 - 4.0-4.4 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 4.5-5.7 QB GLN 59 - QD2 LEU 62 far 0 100 0 - 5.6-6.4 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 5.8-6.7 QB GLN 59 - QD2 LEU 362 far 0 100 0 - 6.1-7.0 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.0-7.4 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.4-7.9 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 8.1-8.6 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.9-10.4 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 9.4-9.7 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 9.8-11.8 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.94: HG2 GLU 113 + QD2 LEU 362 OK 94 96 100 98 2.8-4.0 4.0/8213=50, 3833=46...(7) HG3 GLN 59 - QD2 LEU 362 far 0 99 0 - 5.1-6.7 HG3 GLN 59 - QD2 LEU 62 far 0 99 0 - 5.1-7.1 HG2 GLU 113 - QD2 LEU 62 far 0 96 0 - 6.8-8.3 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 7.9-8.6 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 8.1-8.9 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 9.1-9.6 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.51 A increased from 4.01 A): 1 out of 4 assignments used, quality = 0.60: HB3 PHE 92 + QD2 LEU 62 OK 60 64 100 94 3.7-4.5 8285/2261=57...(9) HB3 PHE 92 - QD2 LEU 362 far 0 64 0 - 4.7-5.5 HD3 ARG 66 - QD2 LEU 62 far 0 92 0 - 5.9-7.4 HD3 ARG 66 - QD2 LEU 362 far 0 92 0 - 9.8-11.5 Violated in 1 structures by 0.00 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.87 A increased from 3.44 A): 1 out of 8 assignments used, quality = 0.59: HA GLU 113 + QD2 LEU 362 OK 59 62 100 96 3.4-3.8 3836=47, 3.0/2316=44...(8) HD3 PRO 112 - QD2 LEU 362 far 0 81 0 - 5.1-5.9 HD3 PRO 112 - QD2 LEU 62 far 0 81 0 - 5.7-6.5 HA ARG 66 - QD2 LEU 62 far 0 67 0 - 6.3-6.7 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 6.9-7.4 HA GLU 113 - QD2 LEU 62 far 0 62 0 - 7.1-7.5 HA GLU 81 - QD2 LEU 362 far 0 98 0 - 9.4-10.1 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 0 out of 12 assignments used, quality = 0.00: HA LEU 89 - QD2 LEU 62 far 0 98 0 - 5.1-5.5 HA LEU 89 - QD2 LEU 362 far 0 98 0 - 5.3-6.0 HA GLN 59 - QD2 LEU 62 far 0 93 0 - 5.8-6.1 HA GLN 59 - QD2 LEU 362 far 0 93 0 - 6.4-6.8 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 6.4-6.9 HA ALA 116 - QD2 LEU 362 far 0 86 0 - 6.5-6.7 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 8.0-8.7 HA GLN 91 - QD2 LEU 62 far 0 64 0 - 8.1-8.5 HA ALA 116 - QD2 LEU 62 far 0 86 0 - 8.3-8.7 HA GLN 82 - QD2 LEU 62 far 0 96 0 - 9.0-9.7 HA ALA 115 - QD2 LEU 62 far 0 99 0 - 9.7-10.2 HA GLN 91 - QD2 LEU 362 far 0 64 0 - 9.9-10.5 Violated in 20 structures by 0.97 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.38 A): 0 out of 6 assignments used, quality = 0.00: H GLU 114 - QD2 LEU 362 far 0 62 0 - 5.8-6.3 H ALA 61 - QD2 LEU 62 far 0 95 0 - 5.9-6.3 H GLY 94 - QD2 LEU 62 far 0 67 0 - 7.3-8.6 H ALA 61 - QD2 LEU 362 far 0 95 0 - 7.9-8.5 H GLU 114 - QD2 LEU 62 far 0 62 0 - 8.7-9.0 H GLY 94 - QD2 LEU 362 far 0 67 0 - 8.7-10.0 Violated in 20 structures by 0.85 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: H LEU 89 - QD2 LEU 62 far 0 75 0 - 5.5-5.9 H ALA 116 - QD2 LEU 362 far 0 79 0 - 5.6-6.1 H LEU 89 - QD2 LEU 362 far 0 75 0 - 6.7-7.3 H GLN 59 - QD2 LEU 62 far 0 99 0 - 8.0-8.3 H ALA 116 - QD2 LEU 62 far 0 79 0 - 8.1-8.5 H LEU 68 - QD2 LEU 62 far 0 62 0 - 8.5-8.9 H GLN 59 - QD2 LEU 362 far 0 99 0 - 8.6-8.9 Violated in 20 structures by 0.67 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 8222 from fc12no.peaks (-0.64, 0.99, 24.39 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.9-2.7 2.1/3110=94, 3132/2.1=67...(21) Violated in 0 structures by 0.00 A. Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.6-1.8 1921/2.1=81, 2.1/3134=79...(19) ?HB3 LEU 73 - QD2 LEU 87 poor 11 39 95 30 3.5-4.0 1777/3134=19...(3) QD2 LEU 62 - QD2 LEU 87 far 0 99 0 - 6.4-7.4 HB3 ARG 44 - QD2 LEU 87 far 0 95 0 - 6.8-8.6 QD2 LEU 62 - QD2 LEU 387 far 0 99 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 2 out of 8 assignments used, quality = 0.96: 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 63 85 80 92 1.8-4.6 347/3.9=45, 3066/3134=38...(7) HG LEU 84 - QD2 LEU 87 far 5 99 5 - 3.6-4.9 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 6.3-7.3 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 8.3-9.1 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 8.9-10.5 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 9.1-11.1 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.54 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 far 0 66 0 - 5.5-6.7 HG2 GLU 67 - QD2 LEU 87 far 0 96 0 - 8.3-9.3 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 9.6-10.9 Violated in 20 structures by 1.14 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.39 A increased from 4.13 A): 1 out of 5 assignments used, quality = 0.78: HA ARG 66 + QD2 LEU 87 OK 78 98 100 80 3.6-4.4 2431/2.1=43...(6) HA LYS 80 - QD2 LEU 87 far 0 99 0 - 5.6-6.1 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 7.0-8.1 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 7.2-8.6 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 8.7-10.0 Violated in 5 structures by 0.01 A. Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 3.92 A): 0 out of 2 assignments used, quality = 0.00: HZ2 TRP 72 - QD2 LEU 87 far 0 58 0 - 4.1-5.3 H TRP 72 - QD2 LEU 87 far 0 96 0 - 5.2-6.2 Violated in 20 structures by 0.83 A. Peak 8228 from fc12no.peaks (7.13, 0.99, 24.39 ppm; 4.44 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.81: HE3 TRP 72 + QD2 LEU 87 OK 81 81 100 100 2.8-4.3 2.5/215=79, 3094/2.1=72...(7) Violated in 0 structures by 0.00 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.87 A increased from 3.10 A): 2 out of 5 assignments used, quality = 0.84: ?HB3 LEU 73 + QD2 LEU 87 OK 60 97 98 63 3.5-4.0 1931/3134=41, 8277/3110=37 HG LEU 73 + QD2 LEU 87 OK 59 95 63 100 2.1-4.1 2.1/3110=85, 2.1/3134=80...(14) QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 4.6-6.1 QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 8.7-10.3 QD1 LEU 45 - QD2 LEU 87 far 0 87 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 4.44 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.89: QG ARG 66 + QG2 VAL 88 OK 89 93 95 100 3.9-4.4 2.1/8231=94, 2411=91...(5) QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.8-6.6 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 9.8-10.6 Violated in 2 structures by 0.02 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.66: QB ARG 66 + QG2 VAL 88 OK 66 71 100 93 2.8-3.2 2425=50, 2.5/2429=49...(5) HG LEU 87 - QG2 VAL 88 poor 13 65 20 - 2.5-4.7 HG LEU 84 - QG2 VAL 88 far 0 89 0 - 3.9-5.8 HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 5.1-6.6 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 5.5-6.7 HG3 PRO 112 - QG2 VAL 88 far 0 93 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 112 - QG2 VAL 88 far 0 100 0 - 5.0-5.9 HB3 CYS 69 - QG2 VAL 88 far 0 71 0 - 5.0-5.5 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 6.4-7.5 Violated in 20 structures by 1.07 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 0 out of 3 assignments used, quality = 0.00: HB2 PHE 92 - QG2 VAL 88 far 0 65 0 - 5.6-6.4 HA CYS 69 - QG2 VAL 88 far 0 95 0 - 6.6-7.0 HB2 PHE 92 - QG2 VAL 388 far 0 65 0 - 9.3-10.6 Violated in 20 structures by 1.60 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.65: HA LEU 62 + QG2 VAL 88 OK 65 96 85 80 2.4-3.9 8202/2.1=55, 779/3148=33...(5) HA ARG 66 - QG2 VAL 88 far 0 99 0 - 3.2-3.7 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 4.7-5.8 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 5.3-6.4 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 6.8-7.7 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 8.0-9.2 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 8.9-10.6 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 9.1-10.0 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 9.2-9.9 Violated in 3 structures by 0.13 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 4.58 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.58: H LEU 65 + QG2 VAL 88 OK 58 78 85 87 4.1-5.1 203/8234=55, 4.6/944=55 H CYS 69 - QG2 VAL 88 far 0 87 0 - 5.4-5.9 H GLU 60 - QG2 VAL 88 far 0 63 0 - 9.0-10.1 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 9.4-11.9 Violated in 3 structures by 0.04 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.65 A): 0 out of 1 assignment used, quality = 0.00: H TRP 72 - QG2 VAL 88 far 0 81 0 - 8.6-9.0 Violated in 20 structures by 5.18 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QG2 VAL 88 far 0 81 0 - 5.4-5.9 Violated in 20 structures by 2.05 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.7-2.0 3319=100, 2.1/3949=89...(13) QD1 LEU 96 - QG1 VAL 419 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.31 A increased from 4.06 A): 1 out of 2 assignments used, quality = 0.96: H LEU 118 + QG1 VAL 119 OK 96 99 100 97 3.6-4.3 531/3969=85, 8191/2.1=68...(4) H GLU 114 - QG1 VAL 119 far 0 96 0 - 7.7-8.3 Violated in 1 structures by 0.00 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG1 VAL 119 far 0 65 0 - 6.8-7.2 QE TYR 52 - QG1 VAL 419 far 0 65 0 - 7.2-7.5 Violated in 20 structures by 2.00 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.51 A increased from 4.25 A): 1 out of 4 assignments used, quality = 0.80: HB3 LEU 96 + HD3 PRO 358 OK 80 97 90 92 3.3-6.0 3.2/1751=72, 4.1/2162=40...(6) HB3 LEU 96 - HD3 PRO 58 far 0 97 0 - 7.7-9.5 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 8.6-11.1 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 9.7-11.5 Violated in 2 structures by 0.15 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 2.5-2.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 89 - QB LEU 84 far 0 89 0 - 7.2-8.2 Violated in 20 structures by 1.68 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 80 + QB LEU 84 OK 97 100 100 97 3.5-4.2 2861/2.5=64...(7) HA ARG 66 + QB LEU 84 OK 90 99 100 91 2.1-3.1 8226/3114=50...(8) HA LEU 62 - QB LEU 84 far 0 95 0 - 6.0-6.7 HA GLU 113 - QB LEU 384 far 0 100 0 - 6.3-7.1 HD3 PRO 112 - QB LEU 84 far 0 96 0 - 8.3-9.3 HD3 PRO 112 - QB LEU 384 far 0 96 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: H ARG 70 - QB LEU 84 far 0 89 0 - 5.2-6.1 H LEU 73 - QB LEU 84 far 0 95 0 - 6.7-7.9 Violated in 20 structures by 1.05 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 116 - HB3 PRO 358 far 0 96 0 - 9.4-10.0 HA ALA 116 - HB3 PRO 58 far 0 96 0 - 9.4-10.0 HD2 PRO 98 - HB3 PRO 58 far 0 83 0 - 9.8-10.3 Violated in 20 structures by 4.48 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 4.68 A increased from 3.74 A): 1 out of 6 assignments used, quality = 0.87: H LEU 96 + HB3 PRO 58 OK 87 97 100 89 3.9-4.6 3.0/3345=55...(5) HE22 GLN 59 - HB3 PRO 358 far 0 89 0 - 5.8-6.8 QD PHE 92 - HB3 PRO 58 far 0 94 0 - 7.1-8.6 HE22 GLN 59 - HB3 PRO 58 far 0 89 0 - 7.3-8.4 H LEU 96 - HB3 PRO 358 far 0 97 0 - 7.5-10.2 QD PHE 92 - HB3 PRO 358 far 0 94 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.94: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.3 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 70 79 90 99 1.9-5.3 122/1.8=32, 2.3/2141=30...(22) QG GLU 54 - HB3 PRO 358 far 0 72 0 - 6.4-9.5 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 7.0-9.6 HB VAL 119 - HB3 PRO 58 far 0 57 0 - 7.4-9.1 HB VAL 119 - HB3 PRO 358 far 0 57 0 - 7.6-9.1 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 3 assignments used, quality = 0.00: HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 7.8-8.4 HG2 GLN 101 - HB3 PRO 58 far 0 57 0 - 8.6-9.7 QG GLU 99 - HB3 PRO 58 far 0 97 0 - 8.9-11.3 Violated in 20 structures by 3.35 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 116 - HB3 PRO 358 far 0 96 0 - 8.2-8.4 QB ALA 116 - HB3 PRO 58 far 0 96 0 - 8.9-9.3 Violated in 20 structures by 3.76 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 93 - HB3 PRO 58 far 0 83 0 - 9.5-10.0 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 9.7-11.7 Violated in 20 structures by 5.02 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 116 - HB2 PRO 58 far 0 98 0 - 8.0-8.6 HA ALA 116 - HB2 PRO 358 far 0 98 0 - 8.3-9.2 Violated in 20 structures by 3.33 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 5.02 A increased from 4.01 A): 2 out of 9 assignments used, quality = 0.96: H LEU 96 + HB2 PRO 58 OK 91 93 100 97 4.5-4.9 8254/1.8=85, ~3345=54...(5) HE22 GLN 59 + HB2 PRO 358 OK 58 99 90 65 4.5-5.2 164/4.2=58, 6.7/2172=16 HE22 GLN 59 - HB2 PRO 58 far 0 99 0 - 5.6-6.7 QD PHE 92 - HB2 PRO 58 far 0 100 0 - 5.8-7.4 HZ PHE 92 - HB2 PRO 58 far 0 60 0 - 6.6-7.4 H LEU 96 - HB2 PRO 358 far 0 93 0 - 6.7-9.8 HZ PHE 92 - HB2 PRO 358 far 0 60 0 - 7.0-7.4 QD PHE 92 - HB2 PRO 358 far 0 100 0 - 7.6-8.3 H PHE 50 - HB2 PRO 58 far 0 68 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.88: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.7-2.7 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 61 68 90 100 2.4-5.1 8255/1.8=42, 2.3/2155=38...(21) QG GLU 54 - HB2 PRO 358 far 0 60 0 - 7.5-10.5 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 116 - HB2 PRO 358 far 0 100 0 - 7.3-7.6 QB ALA 116 - HB2 PRO 58 far 0 100 0 - 7.5-7.9 Violated in 20 structures by 2.31 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - HB2 PRO 58 far 0 99 0 - 9.8-11.3 Violated in 20 structures by 6.82 A. Peak 8270 from fc12no.peaks (0.27, 0.73, 27.63 ppm; 3.58 A increased from 3.01 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 73 + QD1 LEU 87 OK 96 96 100 100 3.2-3.5 3110/2.1=78, 8278/2.1=72...(19) QD2 LEU 62 - QD1 LEU 87 far 0 90 0 - 5.2-5.8 HB3 ARG 44 - QD1 LEU 87 far 0 71 0 - 6.4-8.1 QD2 LEU 62 - QD1 LEU 387 far 0 90 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 8271 from fc12no.peaks (-0.65, 0.73, 27.63 ppm; 4.95 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + QD1 LEU 87 OK 93 93 100 100 4.1-4.9 2.1/3115=98, 3134/2.1=97...(18) Violated in 0 structures by 0.00 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 4.14 A increased from 3.90 A): 1 out of 9 assignments used, quality = 0.97: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 2.7-4.0 3114/2.1=82, 2.5/3123=81...(12) QB ARG 48 - QD1 LEU 87 far 0 83 0 - 5.7-6.6 HB2 LEU 86 - QD1 LEU 87 far 0 99 0 - 5.8-6.9 QE MET 83 - QD1 LEU 87 far 0 96 0 - 6.2-6.9 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 6.9-8.2 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 7.6-9.6 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 7.6-8.3 HG3 PRO 109 - QD1 LEU 87 far 0 90 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.29 A): 2 out of 8 assignments used, quality = 0.97: HA ARG 66 + QD1 LEU 87 OK 91 94 100 97 2.5-4.0 8226/2.1=70, 2431=44...(11) HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 2.2-3.3 2.5/8272=71...(11) HA LEU 62 - QD1 LEU 87 far 0 98 0 - 5.2-5.9 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 6.7-7.8 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 7.0-7.9 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 7.2-8.3 HA3 GLY 94 - QD1 LEU 87 far 0 99 0 - 8.6-9.9 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.66: HZ PHE 47 + QD1 LEU 87 OK 66 66 100 99 1.8-2.2 296/2.1=59, 2.2/3095=59...(11) HD1 TRP 72 - QD1 LEU 87 far 0 74 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 4.56 A increased from 3.84 A): 1 out of 1 assignment used, quality = 0.57: ?HB3 LEU 73 + HB3 CYS 69 OK 57 100 100 57 3.9-4.5 991/2544=47, 1933/2560=19 Violated in 0 structures by 0.00 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.85 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 1.81 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 71 93 100 76 2.0-2.4 1931/2.1=34, 754/1928=24...(6) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 6.1-7.3 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 8.3-10.6 QD2 LEU 93 - QD1 LEU 73 far 0 95 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 8278 from fc12no.peaks (1.82, 0.27, 26.98 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.76: HG LEU 87 + QD1 LEU 73 OK 76 95 80 100 1.9-3.8 2.1/3110=71, 2.1/3115=63...(15) HG LEU 86 - QD1 LEU 73 far 0 93 0 - 3.5-6.1 HG LEU 84 - QD1 LEU 73 far 0 97 0 - 4.4-5.7 HB3 ARG 74 - QD1 LEU 73 far 0 82 0 - 6.9-7.2 HG2 GLN 91 - QD1 LEU 73 far 0 73 0 - 7.1-7.6 HB3 GLU 41 - QD1 LEU 73 far 0 77 0 - 8.7-9.8 Violated in 3 structures by 0.06 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.66: HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 3.0-3.5 3.8/2997=63, 2940=55...(15) HA ARG 66 - QD1 LEU 73 far 0 91 0 - 4.7-5.2 HA LYS 80 - QD1 LEU 73 far 0 97 0 - 5.6-6.6 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 8.6-9.6 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 9.1-10.3 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 8280 from fc12no.peaks (1.00, 0.27, 26.98 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 73 OK 97 97 100 100 1.6-1.8 3110=100, 3134/2.1=70...(19) ?HB3 LEU 73 + QD1 LEU 73 OK 97 97 100 99 2.0-2.4 1895=65, 1896/2.1=55...(9) HG LEU 65 - QD1 LEU 73 far 0 66 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 2.8-3.4 2261=90, 8196/8282=67...(16) QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 5.4-6.0 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.3-7.2 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.98: QG1 VAL 88 + QD1 LEU 65 OK 98 99 100 99 1.8-2.7 8196/2261=50...(13) QD1 LEU 93 - QD1 LEU 65 far 0 78 0 - 5.9-7.6 QD2 LEU 86 - QD1 LEU 65 far 0 76 0 - 6.6-7.6 QG1 VAL 88 - QD1 LEU 365 far 0 99 0 - 6.9-7.7 QD1 LEU 118 - QD1 LEU 65 far 0 85 0 - 8.3-9.4 QG2 ILE 100 - QD1 LEU 65 far 0 95 0 - 9.6-10.8 QD2 LEU 118 - QD1 LEU 365 far 0 100 0 - 9.8-10.8 QD2 LEU 118 - QD1 LEU 65 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.11 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 95 - QD1 LEU 65 far 0 63 0 - 5.0-5.7 QG ARG 66 - QD1 LEU 65 far 0 99 0 - 5.1-5.5 QB ALA 95 - QD1 LEU 365 far 0 63 0 - 6.8-7.7 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 8.6-9.5 Violated in 20 structures by 0.65 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.39 A increased from 4.13 A): 1 out of 6 assignments used, quality = 0.86: HG2 GLN 91 + QD1 LEU 65 OK 86 99 88 100 3.4-4.5 8296/2.1=90, ~8294=60...(9) HG LEU 87 - QD1 LEU 65 far 0 81 0 - 5.3-6.4 HG LEU 84 - QD1 LEU 65 far 0 97 0 - 6.5-8.9 HG3 PRO 112 - QD1 LEU 365 far 0 99 0 - 6.9-7.7 HG LEU 86 - QD1 LEU 65 far 0 73 0 - 7.3-9.1 HG3 PRO 112 - QD1 LEU 65 far 0 99 0 - 7.4-7.8 Violated in 2 structures by 0.01 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.71: HB3 PHE 92 + QD1 LEU 65 OK 71 71 100 100 2.8-3.5 3.0/2394=73, 1.8/8286=69...(7) HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 6.9-8.0 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 7.3-8.1 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.40 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 65 OK 97 97 100 100 3.6-4.3 1.8/8285=84, 3.0/2394=80...(8) HD2 ARG 66 - QD1 LEU 65 far 0 76 0 - 5.7-8.0 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 7.0-8.2 HB2 PHE 92 - QD1 LEU 365 far 0 97 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.88 A increased from 3.45 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.7-3.9 4.1=84, 793/2.1=80...(14) HA LEU 89 - QD1 LEU 65 far 0 97 0 - 4.3-4.9 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 7.1-8.0 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 8.1-8.7 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 8.7-9.5 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 8.9-9.8 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 10.0-11.1 Violated in 1 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.88: HA PHE 92 + QD1 LEU 65 OK 88 89 100 100 1.8-2.9 3230=89, 2.9/1170=51...(12) HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.8-6.4 HA PHE 92 - QD1 LEU 365 far 0 89 0 - 8.7-9.4 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 9.9-10.5 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.29 A): 0 out of 8 assignments used, quality = 0.00: HE22 GLN 59 - QD1 LEU 365 far 0 99 0 - 3.7-4.3 QD PHE 92 - QD1 LEU 65 far 0 96 0 - 4.1-4.7 QD PHE 92 - QD1 LEU 365 far 0 96 0 - 5.8-6.7 H PHE 50 - QD1 LEU 65 far 0 97 0 - 6.2-6.8 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 6.2-7.2 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 6.7-8.3 H LEU 96 - QD1 LEU 65 far 0 60 0 - 7.2-8.3 HZ PHE 92 - QD1 LEU 65 far 0 93 0 - 7.3-7.9 Violated in 20 structures by 0.30 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.00 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.7-3.2 3.2=100 QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 1.8-3.2 1609=95, 3465/2.1=83...(24) QD1 LEU 93 - QD1 LEU 96 far 10 78 13 - 4.0-5.0 QD1 LEU 118 - QD1 LEU 96 far 0 85 0 - 5.6-6.3 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 6.6-7.2 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 8.3-9.7 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 4 assignments used, quality = 0.00: QQG VAL 104 - QD2 LEU 65 far 0 100 0 - 7.2-8.4 QD2 LEU 86 - QD2 LEU 65 far 0 82 0 - 7.4-8.5 QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 9.7-10.6 Violated in 20 structures by 3.17 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.72: HG3 GLN 91 + QD2 LEU 65 OK 72 73 100 99 1.7-3.4 1.8/8296=82, 3216=55...(9) HB3 LEU 62 - QD2 LEU 65 far 0 96 0 - 5.7-6.5 QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 6.2-6.9 HB3 LEU 62 - QD2 LEU 365 far 0 96 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.87 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 48 - QD2 LEU 65 far 0 95 0 - 4.9-5.9 QG ARG 66 - QD2 LEU 65 far 0 91 0 - 5.2-6.0 QB ALA 95 - QD2 LEU 65 far 0 99 0 - 5.5-6.2 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 7.1-7.7 QB ALA 95 - QD2 LEU 365 far 0 99 0 - 7.7-8.2 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.9-12.0 Violated in 20 structures by 0.68 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.97: HG2 GLN 91 + QD2 LEU 65 OK 97 100 100 97 1.7-3.2 1.8/8294=64, 3214=54...(8) HG LEU 87 - QD2 LEU 65 far 0 67 0 - 5.3-6.5 QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.5-5.9 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 7.0-9.5 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 8.0-10.4 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 9.0-9.8 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 - QD2 LEU 65 far 0 95 0 - 9.8-11.9 Violated in 20 structures by 6.79 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.3 168=100, 792/2.1=68...(15) HA LEU 89 - QD2 LEU 65 far 0 82 0 - 6.3-7.3 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 7.6-8.5 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 9.4-10.2 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 - QD2 LEU 65 far 0 62 0 - 6.7-8.1 Violated in 20 structures by 3.62 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.36 A increased from 3.16 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 116 + QD1 LEU 362 OK 99 100 100 100 2.8-3.4 1619=90, 8139/3.1=46...(15) QB ALA 116 - QD1 LEU 62 far 0 100 0 - 5.5-6.3 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 6.9-9.9 HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 8.6-10.4 Violated in 2 structures by 0.00 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 0 out of 8 assignments used, quality = 0.00: QB ARG 66 - QD1 LEU 62 far 0 100 0 - 6.2-6.9 HG2 GLN 91 - QD1 LEU 62 far 0 85 0 - 7.1-9.7 HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 7.3-9.0 HG LEU 96 - QD1 LEU 62 far 0 89 0 - 7.7-11.6 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 7.7-9.9 QB ARG 66 - QD1 LEU 362 far 0 100 0 - 8.0-8.9 HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 8.8-10.2 HB3 PRO 109 - QD1 LEU 62 far 0 60 0 - 9.9-11.4 Violated in 20 structures by 2.07 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.97 A increased from 3.52 A): 2 out of 16 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 362 OK 100 100 100 100 2.0-3.9 8265=84, 2266/2.1=80...(21) QB GLN 59 + QD1 LEU 62 OK 79 95 85 99 3.2-4.4 2.5/2196=63, 170/8306=54...(12) QB GLN 59 - QD1 LEU 362 far 0 95 0 - 4.4-5.6 HB2 PRO 112 - QD1 LEU 62 far 0 100 0 - 4.7-5.5 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 6.2-6.8 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 6.4-8.1 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 6.6-8.1 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.7-7.7 HB3 PRO 58 - QD1 LEU 62 far 0 78 0 - 7.5-8.6 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.6-9.9 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 7.8-9.8 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 8.0-8.4 HB3 PRO 58 - QD1 LEU 362 far 0 78 0 - 8.1-8.6 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 8.4-9.2 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 9.4-10.5 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.99 A increased from 3.36 A): 2 out of 13 assignments used, quality = 0.96: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.5-3.9 4.0=99, 779/2.1=83...(20) HA GLU 113 + QD1 LEU 362 OK 40 100 40 100 3.8-5.0 8156/2.1=67...(13) HA LEU 62 - QD1 LEU 362 far 0 93 0 - 5.1-6.0 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 5.1-7.0 HA GLU 113 - QD1 LEU 62 far 0 100 0 - 7.0-7.7 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 7.1-8.2 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 7.6-10.1 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 7.7-8.3 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 7.9-8.6 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 8.1-9.4 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 8.9-9.7 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 9.6-11.6 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.78 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 90 - QD1 LEU 362 far 0 92 0 - 7.2-9.1 HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 7.2-9.3 HA GLU 90 - QD1 LEU 62 far 0 92 0 - 8.2-10.3 Violated in 20 structures by 3.19 A. Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.62: QE PHE 92 + QD1 LEU 362 OK 62 63 100 100 1.7-2.0 2309/2.1=56...(15) ! QE PHE 92 - QD1 LEU 62 far 3 63 5 - 3.8-5.3 QD PHE 50 - QD1 LEU 62 far 0 100 0 - 5.8-7.3 QD PHE 50 - QD1 LEU 362 far 0 100 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.96 A): 0 out of 3 assignments used, quality = 0.00: H GLN 59 - QD1 LEU 62 far 0 83 0 - 5.4-6.1 H GLN 59 - QD1 LEU 362 far 0 83 0 - 6.2-7.1 H GLU 53 - QD1 LEU 62 far 0 78 0 - 9.9-11.0 Violated in 20 structures by 1.38 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): 0 out of 3 assignments used, quality = 0.00: H ALA 115 - QD1 LEU 362 far 0 100 0 - 5.4-7.1 H ALA 115 - QD1 LEU 62 far 0 100 0 - 8.2-9.7 H GLY 121 - QD1 LEU 362 far 0 93 0 - 9.8-10.4 Violated in 20 structures by 1.56 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 4.0-4.3 905=95, 899/3.2=76...(10) H ALA 63 - QD1 LEU 362 far 0 100 0 - 6.9-7.7 H GLU 90 - QD1 LEU 362 far 0 76 0 - 7.0-8.5 H GLU 90 - QD1 LEU 62 far 0 76 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 3.06 A increased from 2.72 A): 1 out of 2 assignments used, quality = 0.57: QD1 LEU 73 + QD1 LEU 84 OK 57 68 98 86 2.6-3.1 2.1/3067=38, 3.2/1933=33...(9) ?HB3 LEU 73 - QD1 LEU 84 far 6 36 18 - 2.5-3.6 Violated in 3 structures by 0.01 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 1 out of 7 assignments used, quality = 0.90: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 - QD1 LEU 84 far 0 60 0 - 2.9-3.6 HG LEU 87 - QD1 LEU 84 far 0 99 0 - 3.7-4.9 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 5.4-7.8 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 6.3-6.9 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 8.9-9.9 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QD1 LEU 84 far 0 93 0 - 9.6-10.4 HG2 PRO 112 - QD1 LEU 384 far 0 93 0 - 10.0-11.0 Violated in 20 structures by 5.69 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.84 A increased from 3.08 A): 1 out of 4 assignments used, quality = 0.87: HD3 PRO 75 + QD1 LEU 84 OK 87 100 88 100 3.3-4.1 2680=91, 2.9/2697=50...(8) HD3 ARG 70 - QD1 LEU 84 far 0 93 0 - 5.2-5.8 QD ARG 74 - QD1 LEU 84 far 0 89 0 - 6.3-7.4 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.7-10.3 Violated in 3 structures by 0.03 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.11 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 - QD1 LEU 84 far 0 100 0 - 4.4-5.0 Violated in 20 structures by 1.58 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 61 - QD1 LEU 84 far 0 96 0 - 9.7-10.7 Violated in 20 structures by 6.93 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 far 0 100 0 - 6.0-7.1 HA LEU 89 - QD1 LEU 84 far 0 96 0 - 9.6-10.4 Violated in 20 structures by 2.96 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QD1 LEU 84 far 0 87 0 - 6.6-7.2 Violated in 20 structures by 2.82 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 5.44 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.56: H LEU 87 + QD1 LEU 84 OK 56 60 100 93 4.8-5.3 4.6/3023=54...(5) Violated in 0 structures by 0.00 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 4.05 A increased from 3.41 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + QD1 LEU 84 OK 100 100 100 100 3.2-4.1 990=100, 2.9/2996=75...(10) H LEU 73 - QD1 LEU 84 far 5 60 8 - 4.0-5.0 Violated in 1 structures by 0.00 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H GLN 71 - QD1 LEU 84 far 0 81 0 - 5.0-5.7 Violated in 20 structures by 1.55 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: H CYS 69 - QD1 LEU 84 far 0 95 0 - 4.8-5.5 H LEU 65 - QD1 LEU 84 far 0 65 0 - 7.0-7.9 Violated in 20 structures by 1.05 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.0-6.6 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.0-7.3 HA LEU 89 - QB ALA 416 far 0 97 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8330 from fc12no.peaks (0.93, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8332 from fc12no.peaks (2.22, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8333 from fc12no.peaks (3.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8334 from fc12no.peaks (4.02, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8335 from fc12no.peaks (6.53, 6.55, 76.54 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8336 from fc12no.peaks (6.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8337 from fc12no.peaks (6.92, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8338 from fc12no.peaks (2.29, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8341 from fc12no.peaks (1.57, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8342 from fc12no.peaks (1.84, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8343 from fc12no.peaks (3.79, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from fc12no.peaks (4.05, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8345 from fc12no.peaks (6.89, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8346 from fc12no.peaks (6.52, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Average quality of peak assignments : 0.782 Average number of used assignments : 0.964 Average rank of reference assignment: 1.012 Peaks with increased upper limit : 962 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.54 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 6 2 8 H GLY 128 7.940 27 0 2 QA GLY 128 3.838 36 0 1 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 0 0 5 QG PRO 338 2.045 0 0 6 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.062 0 0 7 HA3 GLY 339 4.211 0 0 7 HA PRO 340 4.693 0 0 4 QB PRO 340 2.736 0 0 8 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 7 HD3 PRO 340 3.697 0 0 7 H GLU 341 7.963 0 0 14 HA GLU 341 4.466 0 0 8 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 0 0 5 HG2 GLU 341 2.316 0 0 7 HG3 GLU 341 2.194 0 0 7 H ALA 342 7.875 0 0 7 HA ALA 342 4.059 0 0 7 QB ALA 342 1.443 0 0 6 H ALA 343 7.858 0 0 6 HA ALA 343 4.047 0 0 2 QB ALA 343 1.609 0 0 8 H ARG 344 8.426 0 0 9 HA ARG 344 2.733 0 0 11 HB2 ARG 344 1.502 0 0 10 HB3 ARG 344 0.295 0 0 10 HG2 ARG 344 0.604 0 0 12 HG3 ARG 344 -0.750 0 0 12 HD2 ARG 344 3.183 0 0 8 HD3 ARG 344 2.608 0 0 8 HE ARG 344 8.632 0 0 7 H LEU 345 8.111 0 0 8 HA LEU 345 3.763 0 0 6 HB2 LEU 345 1.756 0 0 9 HB3 LEU 345 1.390 0 0 9 HG LEU 345 1.615 0 0 5 QD1 LEU 345 0.818 0 0 7 QD2 LEU 345 0.728 0 0 7 H ARG 346 7.543 0 0 8 HA ARG 346 3.980 0 0 8 QB ARG 346 1.924 0 0 5 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 8 H PHE 347 7.650 0 0 8 HA PHE 347 4.429 0 0 7 HB2 PHE 347 3.273 0 0 10 HB3 PHE 347 3.035 0 0 10 QD PHE 347 7.244 1 0 21 QE PHE 347 7.368 2 0 23 HZ PHE 347 7.180 0 0 9 H ARG 348 8.370 0 0 9 HA ARG 348 3.834 1 0 8 QB ARG 348 1.783 0 0 10 QG ARG 348 1.618 0 0 6 QD ARG 348 2.841 0 0 3 HE ARG 348 9.927 0 0 7 H CYS 349 8.028 0 0 8 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 0 0 4 HB3 CYS 349 2.883 0 0 4 H PHE 350 6.894 0 0 8 HA PHE 350 4.141 1 0 5 HB2 PHE 350 3.259 3 0 10 HB3 PHE 350 2.614 3 0 10 QD PHE 350 7.023 8 1 15 QE PHE 350 7.291 13 1 15 H HIS 351 7.725 1 0 6 HA HIS 351 4.724 0 0 4 HB2 HIS 351 2.961 0 0 4 HB3 HIS 351 2.874 0 0 4 HD2 HIS 351 7.036 1 0 3 HE1 HIS 351 8.158 3 0 3 H TYR 352 8.296 6 0 4 HA TYR 352 4.101 14 0 7 QB TYR 352 2.784 8 1 13 QD TYR 352 6.816 24 3 20 H GLU 353 8.449 6 0 11 HA GLU 353 4.233 6 0 6 HB2 GLU 353 1.973 4 0 8 HB3 GLU 353 1.791 2 0 8 QG GLU 353 2.152 9 0 11 H GLU 354 8.438 13 0 7 HA GLU 354 3.831 7 0 5 QB GLU 354 2.017 4 1 5 QG GLU 354 2.264 10 1 4 H ALA 355 8.401 4 0 9 HA ALA 355 4.279 6 0 4 QB ALA 355 1.433 6 0 6 H THR 356 7.716 5 0 11 HB THR 356 4.290 6 0 7 QG2 THR 356 1.283 10 0 17 H GLY 357 7.616 8 0 8 HA2 GLY 357 4.208 3 0 13 HA3 GLY 357 4.423 3 0 13 HA PRO 358 4.609 5 1 9 HG2 PRO 358 2.261 8 4 19 HG3 PRO 358 2.195 6 3 19 H GLN 359 8.491 18 3 17 HA GLN 359 3.955 14 3 15 QB GLN 359 2.109 7 1 18 HG2 GLN 359 2.502 8 3 12 H GLU 360 8.578 10 0 13 HA GLU 360 4.223 10 0 14 HB2 GLU 360 2.125 8 1 15 HB3 GLU 360 2.004 7 0 15 HG2 GLU 360 2.406 3 0 16 HG3 GLU 360 2.354 5 0 16 H ALA 361 7.789 10 1 11 HA ALA 361 4.316 6 0 13 QB ALA 361 1.893 26 0 19 H LEU 362 8.120 20 3 15 HA LEU 362 3.781 14 1 13 HB2 LEU 362 1.753 13 3 14 HB3 LEU 362 1.314 8 3 14 H ALA 363 7.728 12 2 9 HA ALA 363 4.101 2 0 7 H GLN 364 8.129 6 0 12 HA GLN 364 4.120 7 0 13 HB2 GLN 364 2.283 2 0 12 HB3 GLN 364 2.140 8 0 12 HG2 GLN 364 2.726 5 0 13 HG3 GLN 364 2.482 4 0 13 HE21 GLN 364 7.652 5 0 7 HE22 GLN 364 6.870 3 0 7 H LEU 365 8.628 10 0 11 HA LEU 365 3.917 3 0 15 HB2 LEU 365 1.946 5 0 14 HB3 LEU 365 1.349 4 0 14 HG LEU 365 0.976 3 0 15 QD1 LEU 365 0.752 19 1 33 QD2 LEU 365 0.598 16 1 33 H ARG 366 8.675 5 0 9 HA ARG 366 3.800 8 0 8 QB ARG 366 1.861 3 0 12 QG ARG 366 1.591 7 1 13 HD2 ARG 366 3.089 7 1 8 HD3 ARG 366 3.038 7 1 8 H GLU 367 7.387 5 0 7 HA GLU 367 4.212 4 0 5 QB GLU 367 2.121 7 0 7 HG2 GLU 367 2.374 4 0 11 HG3 GLU 367 2.254 1 0 11 H LEU 368 8.514 7 0 12 HA LEU 368 4.067 1 0 10 HB2 LEU 368 2.162 1 0 11 HB3 LEU 368 1.515 0 0 11 HG LEU 368 2.039 1 0 10 QD1 LEU 368 1.047 8 0 17 QD2 LEU 368 0.967 3 0 17 H CYS 369 8.588 0 0 9 HA CYS 369 3.116 0 0 10 HB2 CYS 369 2.601 1 0 13 HB3 CYS 369 2.508 0 0 13 H ARG 370 7.962 0 0 5 HA ARG 370 3.616 0 0 7 QB ARG 370 1.978 2 0 11 HG2 ARG 370 1.745 0 0 8 HG3 ARG 370 1.528 0 0 8 HD2 ARG 370 3.228 0 0 8 HD3 ARG 370 3.164 0 0 8 H GLN 371 8.308 0 0 10 HA GLN 371 3.978 0 0 8 QB GLN 371 2.140 0 0 6 HG2 GLN 371 2.706 0 0 9 HG3 GLN 371 2.449 0 0 9 HE21 GLN 371 7.863 0 0 8 HE22 GLN 371 6.725 0 0 8 H TRP 372 7.345 0 0 8 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 0 0 11 HB3 TRP 372 2.763 0 0 11 HD1 TRP 372 7.177 0 0 5 HE3 TRP 372 7.113 0 0 10 HE1 TRP 372 10.324 0 0 2 HZ3 TRP 372 7.099 0 0 13 HZ2 TRP 372 7.364 0 0 4 HH2 TRP 372 7.397 0 0 8 H LEU 373 7.992 0 0 10 HA LEU 373 3.235 0 0 6 HB2 LEU 373 1.257 0 0 11 HB3 LEU 373 0.972 0 0 11 HG LEU 373 0.790 0 0 6 QD1 LEU 373 0.281 0 0 30 QD2 LEU 373 -0.640 0 0 30 H ARG 374 8.350 0 0 6 HA ARG 374 4.132 0 0 8 HB2 ARG 374 1.921 0 0 12 HB3 ARG 374 1.798 0 0 12 QG ARG 374 1.586 0 0 6 QD ARG 374 3.195 0 0 3 HA PRO 375 4.349 0 0 6 QB PRO 375 2.088 0 0 11 QG PRO 375 1.986 0 0 8 HD2 PRO 375 3.999 0 0 9 HD3 PRO 375 3.178 0 0 9 H GLU 376 9.829 0 0 13 HA GLU 376 4.193 0 0 3 QB GLU 376 1.990 0 0 6 HG2 GLU 376 2.387 0 0 8 HG3 GLU 376 2.284 0 0 8 H VAL 377 7.781 0 0 10 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 5 QG1 VAL 377 0.901 0 0 15 QG2 VAL 377 0.884 0 0 15 H ARG 378 8.027 0 0 11 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 13 HB3 ARG 378 1.528 0 0 13 HG2 ARG 378 1.769 0 0 11 HG3 ARG 378 1.479 0 0 11 HD2 ARG 378 3.063 0 0 7 HD3 ARG 378 2.772 0 0 7 H SER 379 8.542 0 0 7 HA SER 379 4.445 0 0 6 HB2 SER 379 4.445 0 0 6 HB3 SER 379 3.996 0 0 6 H LYS 380 9.093 0 0 9 HA LYS 380 3.790 0 0 13 HB2 LYS 380 1.873 2 0 10 HB3 LYS 380 1.498 1 0 10 HG2 LYS 380 1.622 0 0 10 HG3 LYS 380 1.168 0 0 10 QD LYS 380 1.742 1 0 8 HE2 LYS 380 3.081 0 0 9 HE3 LYS 380 2.984 0 0 9 H GLU 381 8.707 3 0 9 HA GLU 381 3.833 3 0 10 HB2 GLU 381 2.013 11 0 5 HB3 GLU 381 1.939 11 0 5 HG2 GLU 381 2.417 1 0 6 HG3 GLU 381 2.220 0 0 6 H GLN 382 7.849 2 0 9 HA GLN 382 3.952 4 0 4 QB GLN 382 1.998 1 0 7 QG GLN 382 2.445 1 0 3 H MET 383 8.241 0 0 11 HA MET 383 3.662 1 0 12 HB2 MET 383 2.220 0 0 17 HB3 MET 383 1.664 1 0 17 HG2 MET 383 2.595 1 0 14 HG3 MET 383 2.149 0 0 14 QE MET 383 1.774 1 0 21 H LEU 384 8.048 1 0 9 HA LEU 384 3.763 1 0 10 QB LEU 384 1.756 5 0 12 HG LEU 384 1.819 0 0 7 QD1 LEU 384 0.738 4 0 24 H GLU 385 7.872 3 0 9 HA GLU 385 4.073 4 0 9 QB GLU 385 2.122 5 0 6 HG2 GLU 385 2.390 3 0 8 HG3 GLU 385 2.259 3 0 8 H LEU 386 7.190 2 0 10 HA LEU 386 4.190 0 0 8 HB2 LEU 386 1.765 0 0 10 HB3 LEU 386 1.338 0 0 10 HG LEU 386 1.806 0 0 12 QD1 LEU 386 0.667 0 0 20 QD2 LEU 386 0.888 0 0 20 H LEU 387 7.569 1 0 14 HA LEU 387 4.495 0 0 13 HB2 LEU 387 2.327 0 0 15 HB3 LEU 387 1.690 0 0 15 HG LEU 387 1.809 1 0 11 QD1 LEU 387 0.738 4 0 34 QD2 LEU 387 0.999 5 0 34 H VAL 388 8.961 4 0 10 HA VAL 388 3.716 4 0 13 HB VAL 388 2.323 5 0 8 QG1 VAL 388 0.905 25 2 28 QG2 VAL 388 1.112 12 0 28 H LEU 389 8.509 6 0 12 HA LEU 389 3.935 7 0 15 HB2 LEU 389 2.266 2 0 12 HB3 LEU 389 1.333 4 0 12 HG LEU 389 1.732 1 0 7 QD1 LEU 389 0.814 7 0 24 QD2 LEU 389 0.736 11 0 24 H GLU 390 7.747 2 0 10 HA GLU 390 4.037 2 0 5 QB GLU 390 2.471 1 0 8 QG GLU 390 2.139 1 0 5 H GLN 391 7.918 2 0 6 HA GLN 391 3.969 1 0 7 QB GLN 391 1.685 1 0 16 HG2 GLN 391 1.838 0 0 11 HG3 GLN 391 1.279 0 0 11 HE21 GLN 391 6.673 3 0 14 HE22 GLN 391 6.443 1 0 14 H PHE 392 9.154 9 0 9 HA PHE 392 3.992 6 2 10 HB2 PHE 392 3.102 4 0 11 HB3 PHE 392 3.051 8 2 11 QD PHE 392 6.917 19 5 19 HZ PHE 392 6.891 14 2 8 H LEU 393 8.134 7 0 12 HA LEU 393 3.752 8 0 14 HB2 LEU 393 1.930 2 0 10 HB3 LEU 393 1.369 3 0 10 HG LEU 393 1.996 5 0 9 QD1 LEU 393 0.933 9 0 27 QD2 LEU 393 0.796 13 0 27 H GLY 394 7.775 5 0 9 HA2 GLY 394 3.757 2 0 11 HA3 GLY 394 3.788 1 0 11 H ALA 395 7.614 7 0 10 HA ALA 395 4.497 1 0 8 QB ALA 395 1.612 30 3 28 H LEU 396 6.934 6 0 15 HA LEU 396 4.066 9 1 11 HB2 LEU 396 1.544 6 0 14 HB3 LEU 396 0.918 8 2 14 HG LEU 396 1.874 5 0 10 QD1 LEU 396 0.540 14 1 32 HA PRO 397 4.765 4 0 4 HB2 PRO 397 2.582 4 0 12 HB3 PRO 397 2.034 1 0 12 HG2 PRO 397 2.284 4 0 12 HG3 PRO 397 2.099 2 0 12 HD2 PRO 397 3.818 6 0 14 HD3 PRO 397 3.236 9 0 14 HA PRO 398 4.161 4 0 5 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 0 0 8 HG3 PRO 398 2.101 1 0 8 HD2 PRO 398 3.897 0 0 9 HD3 PRO 398 3.835 1 0 9 H GLU 399 9.547 2 0 13 HA GLU 399 4.151 1 0 5 QB GLU 399 2.045 1 0 4 QG GLU 399 2.338 2 0 11 H ILE 400 7.361 3 0 11 HA ILE 400 4.010 2 0 10 HB ILE 400 1.815 3 0 15 QG2 ILE 400 0.898 9 2 18 HG12 ILE 400 1.577 4 0 11 HG13 ILE 400 1.165 3 0 11 QD1 ILE 400 0.878 12 0 18 H GLN 401 8.498 1 0 13 HA GLN 401 3.561 2 0 13 HB2 GLN 401 2.056 2 0 12 HB3 GLN 401 1.950 0 0 12 HG2 GLN 401 2.374 3 0 19 HG3 GLN 401 2.052 4 0 19 HE21 GLN 401 7.621 3 0 8 HE22 GLN 401 6.714 2 0 8 H ALA 402 8.082 1 0 7 HA ALA 402 4.132 1 0 4 QB ALA 402 1.446 0 0 6 H ARG 403 7.356 1 0 11 HA ARG 403 4.182 1 0 6 HB2 ARG 403 1.995 1 0 11 HB3 ARG 403 1.916 1 0 11 HG2 ARG 403 1.833 2 0 12 HG3 ARG 403 1.744 0 0 12 QD ARG 403 3.244 0 0 9 H VAL 404 7.966 1 0 10 HA VAL 404 3.797 1 0 14 HB VAL 404 1.965 2 0 8 QQG VAL 404 0.870 10 0 34 H GLN 405 8.577 2 0 8 HA GLN 405 3.973 0 0 9 QB GLN 405 2.094 0 0 9 QG GLN 405 2.400 0 0 4 HE21 GLN 405 7.257 2 0 12 HE22 GLN 405 6.696 0 0 12 H GLY 406 8.067 0 0 5 QA GLY 406 3.951 0 0 3 H GLN 407 7.462 0 0 8 HA GLN 407 4.327 0 0 6 QB GLN 407 2.299 0 0 14 QG GLN 407 2.438 0 0 8 HE21 GLN 407 7.486 1 0 8 HE22 GLN 407 6.899 0 0 8 H ARG 408 8.017 0 0 10 HA ARG 408 4.315 0 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 0 0 5 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 0 0 6 HB2 PRO 409 1.990 1 0 19 HB3 PRO 409 1.886 1 0 19 HG2 PRO 409 2.105 0 0 16 HG3 PRO 409 1.749 1 0 16 HD2 PRO 409 3.661 1 0 11 HD3 PRO 409 3.599 1 0 11 H GLY 410 8.920 2 0 12 HA2 GLY 410 3.819 0 0 5 HA3 GLY 410 4.280 0 0 5 H SER 411 7.454 5 0 17 HA SER 411 5.020 1 0 10 HB2 SER 411 4.309 2 0 8 HB3 SER 411 3.993 2 0 8 HB2 PRO 412 2.097 13 2 15 HB3 PRO 412 1.908 9 2 15 HG2 PRO 412 2.536 13 2 8 HG3 PRO 412 1.822 12 2 8 HD2 PRO 412 4.133 5 0 12 HD3 PRO 412 3.806 5 0 12 H GLU 413 8.930 11 3 15 HB2 GLU 413 2.016 14 0 10 HB3 GLU 413 1.918 14 0 10 HG3 GLU 413 2.224 8 1 13 H GLU 414 7.829 7 0 9 HA GLU 414 4.087 6 0 6 QB GLU 414 2.113 4 0 10 HG2 GLU 414 2.390 1 0 11 HG3 GLU 414 2.270 3 0 11 H ALA 415 7.947 10 0 10 HA ALA 415 3.936 8 0 15 QB ALA 415 1.405 12 0 21 H ALA 417 7.760 13 1 8 HA ALA 417 4.241 9 0 4 QB ALA 417 1.522 12 0 7 H LEU 418 7.833 4 0 11 HA LEU 418 4.192 1 0 9 HB2 LEU 418 2.120 1 0 15 HB3 LEU 418 1.466 2 0 15 HG LEU 418 1.934 0 0 13 QD1 LEU 418 0.930 6 0 25 QD2 LEU 418 0.913 5 0 25 H VAL 419 7.903 7 0 9 HA VAL 419 3.487 5 0 12 HB VAL 419 2.270 3 0 9 QG1 VAL 419 1.094 11 0 30 QG2 VAL 419 0.982 17 2 30 H ASP 420 8.391 4 0 11 HA ASP 420 4.562 2 0 10 HB2 ASP 420 2.804 5 0 11 HB3 ASP 420 2.719 4 0 11 H GLY 421 7.966 6 0 7 QA GLY 421 3.976 4 0 4 H LEU 422 7.645 4 0 10 HA LEU 422 4.310 1 0 4 HB2 LEU 422 1.848 1 0 14 HB3 LEU 422 1.569 1 0 14 HG LEU 422 1.934 5 0 9 QD1 LEU 422 0.867 4 0 31 QD2 LEU 422 0.866 5 0 31 H ARG 423 7.804 4 0 11 HA ARG 423 4.326 1 0 8 QB ARG 423 1.973 0 0 8 HG2 ARG 423 1.822 3 0 9 HG3 ARG 423 1.753 1 0 9 QD ARG 423 3.322 4 0 11 H ARG 424 8.002 0 0 6 HA ARG 424 4.366 1 0 5 HB2 ARG 424 1.897 1 0 6 HB3 ARG 424 1.799 0 0 6 QG ARG 424 1.680 1 0 5 QD ARG 424 3.221 2 0 3 H GLU 425 8.249 0 0 8 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 0 0 6 HB3 GLU 425 1.935 1 0 6 QG GLU 425 2.304 0 0 5 HA PRO 426 4.437 0 0 4 HB2 PRO 426 2.312 0 0 6 HB3 PRO 426 1.981 0 0 6 QG PRO 426 2.067 0 0 6 HD2 PRO 426 3.822 0 0 8 HD3 PRO 426 3.732 0 0 8 H GLY 427 8.491 0 0 5 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 2 QA GLY 428 3.838 0 0 1 Peaks: selected : 5288 in n15no.peaks : 1293 in c13no.peaks : 3513 in c13ar.peaks : 281 in fc12no.peaks : 201 assigned : 4553 unassigned : 735 in n15no.peaks : 187 in c13no.peaks : 367 in c13ar.peaks : 81 in fc12no.peaks : 100 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4052 with unique assignment : 3532 with short-range assignment |i-j|<=1: 2771 with medium-range assignment 1<|i-j|<5 : 641 with long-range assignment |i-j|>=5: 640 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 532 with compatible reference assignment : 627 with incompatible reference assignment : 6 with additional reference assignment : 3 with additional assignment : 3419