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; 4.22 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 2.8-4.2 1789=99, 2.1/1928=85...(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 4 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.5-3.5 3.5=100 HA LEU 62 - H GLU 67 far 0 60 0 - 5.6-6.0 HA GLU 81 - H GLU 67 far 0 76 0 - 9.1-9.9 HA LYS 80 - H GLU 67 far 0 83 0 - 9.1-9.5 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 2.9-3.5 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 2.9-2.9 2.9=100 HA PRO 109 - H VAL 104 far 0 72 0 - 9.4-10.1 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 = 0.89: H ARG 44 + H ALA 43 OK 89 92 100 97 2.5-2.8 123=74, 716/1654=60...(8) 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 2.7-2.9 124=91, 4.6/710=40...(10) Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 3 assignments used, quality = 0.99: H ALA 43 + H ARG 44 OK 98 99 100 99 2.5-2.8 121=91, 1654/722=56...(8) H ALA 42 + H ARG 44 OK 23 97 28 85 4.1-4.3 579=42, 3.6/128=42...(6) HE21 GLN 71 - H ARG 44 far 0 100 0 - 9.3-10.0 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 2.7-2.9 122=78, 715/4.6=35...(10) 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 2.6-2.7 126=98, 665/685=52...(12) Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.6-2.7 125=86, 685/665=48...(12) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.88: H ARG 44 + H ARG 46 OK 88 92 100 95 4.2-4.5 4.7/126=61, 3.0/663=60...(6) 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 = 0.88: HA GLU 41 + H ARG 44 OK 88 99 100 89 3.2-3.7 130/124=40, 3.6/579=39...(6) HA ALA 95 - H GLU 54 far 0 53 0 - 9.5-9.8 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 4.0-4.6 160/121=69 Violated in 1 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 3.8-4.6 160/124=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 3.9-4.0 4.5=84, 2.7/674=76...(9) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.4-2.5 136=91, 743/675=39...(7) 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 2.9-2.9 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): 2 out of 5 assignments used, quality = 0.91: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 55 80 75 91 4.2-4.9 3.6/121=56, 3.0/579=49...(6) HA LEU 96 - H GLU 54 far 0 95 0 - 6.4-6.7 HA2 GLY 39 - H ARG 44 far 0 78 0 - 6.6-6.9 HA LEU 68 - H ARG 44 far 0 72 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.94: H CYS 49 + H ARG 48 OK 94 96 100 98 2.3-2.5 138=96, 4.6/747=34, 759/1958=28 Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.4-2.5 132=99, 675/743=42...(7) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.9-3.4 4.7=91, 101/3.6=73...(10) 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 = 0.88: H ARG 48 + H CYS 49 OK 88 100 100 88 2.3-2.5 135=77, 747/763=29, 1958/759=25 Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-2.4 141=100, 773/760=31...(9) Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.2-2.4 139=98, 760/773=31...(9) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 3.2-3.5 75=92, 81/796=71...(7) HD2 HIS 51 + H HIS 51 OK 96 100 100 96 2.4-2.9 320=71, 69/796=49...(4) QE PHE 92 - H HIS 51 far 0 92 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.6-4.6 4.6=100 QD PHE 92 - H HIS 51 far 0 71 0 - 7.7-8.3 HE22 GLN 64 - H HIS 51 far 0 78 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.3-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.3-4.5 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 8.8-8.9 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.41 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 4.1-4.2 2.3/791=92, 4.5=92...(7) 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 1 assignment used, quality = 0.98: QD TYR 52 + H GLU 53 OK 98 99 100 100 2.2-2.5 41/2073=83, 4.8=75...(9) Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.92: HA HIS 51 + H TYR 52 OK 92 100 100 92 2.1-2.2 3.6=70, 3.0/790=39...(4) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.91: QD PHE 50 + H TYR 52 OK 91 92 100 99 4.1-4.7 1722/1727=76, 75/4.6=55...(7) HD2 HIS 51 - H TYR 52 far 0 100 0 - 5.7-6.1 QE PHE 92 - H TYR 52 far 0 97 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 2.5-2.6 154=96, 1707/3.0=64...(7) Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.5-2.6 153=100, 3.0/1707=65...(7) Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 3 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 94 100 100 94 3.5-3.5 3.6=61, 2.1/1707=50...(7) HB THR 56 + H THR 56 OK 91 97 100 93 2.6-2.7 110/3.0=52, 4.0=45...(7) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.94: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.8 3.0=100 HA GLU 53 + H ALA 55 OK 49 60 100 81 3.3-3.4 3.0/810=33, 3905=26...(7) HB THR 56 - H ALA 55 far 0 63 0 - 4.8-4.9 HA THR 56 - H ALA 55 far 0 98 0 - 5.2-5.2 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.4-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 2 assignments used, quality = 0.99: H GLU 54 + H GLY 57 OK 97 100 100 97 4.7-4.7 2.9/821=81, 4.6/825=43...(6) H GLU 53 + H GLY 57 OK 80 98 100 81 4.5-4.7 2093/823=38, 1775/827=27...(5) Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.68: HA GLU 41 + H ARG 44 OK 68 79 100 86 3.2-3.7 3.6/579=40, 129/121=38...(6) HA ALA 95 - H GLU 54 far 0 76 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.35 A increased from 4.76 A): 1 out of 2 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 5.1-5.2 877/3.0=89, 173/162=81...(10) H GLN 64 - H GLN 59 far 0 100 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.94: H ALA 61 + H GLN 59 OK 94 98 100 95 4.0-4.2 172/4.6=53, 872/3.6=51...(7) H ARG 123 - H GLN 59 far 0 99 0 - 9.7-10.5 Violated in 1 structures by 0.00 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 3.1-3.5 165=98, 1.7/164=77...(12) H GLY 57 - H GLN 59 far 0 97 0 - 5.7-6.1 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.7-8.8 H LEU 122 - H GLN 59 far 0 87 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 3.6-4.2 1.7/165=88, 4.0/837=77...(14) QD PHE 92 - H GLN 59 far 0 99 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 3.1-3.5 163=78, 164/1.7=66...(12) H ALA 116 - HE21 GLN 59 far 0 97 0 - 5.1-6.1 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 59 far 0 71 0 - 8.4-9.8 H GLY 57 - HE22 GLN 59 far 0 100 0 - 9.5-9.8 H LEU 122 - HE22 GLN 359 far 0 71 0 - 9.6-58.0 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 9.8-53.2 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.6-4.2 165/1.7=82, 164=82...(13) H ALA 116 + HE22 GLN 59 OK 79 97 83 99 4.1-5.1 3.0/856=74, ~850=51...(10) Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 7.7-8.5 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 9.8-53.2 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.91: HA3 GLY 57 + H GLN 59 OK 91 92 100 99 4.2-4.5 1.8/831=88, 3.7/832=63...(4) Violated in 0 structures by 0.00 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.65 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 4.3-4.5 175=93, 177/172=81...(12) H GLN 64 - H GLU 60 far 0 78 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.7-2.8 174=87, 891/2250=37...(11) Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.7-2.9 177=100, 882/892=54...(12) H GLN 64 - H ALA 61 far 0 100 0 - 5.1-5.3 H LEU 93 - H ALA 61 far 0 98 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.7-2.8 172=99, 2250/891=42...(11) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.63 A increased from 4.12 A): 1 out of 1 assignment used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 4.3-4.5 171=91, 172/177=84...(12) Violated in 0 structures by 0.00 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.96: H ALA 63 + H LEU 62 OK 96 100 100 96 2.5-2.7 179=51, 901/885=39...(13) H ALA 117 - H LEU 62 far 0 60 0 - 8.7-9.1 H THR 56 - H LEU 62 far 0 92 0 - 9.3-9.5 H HIS 51 - H LEU 62 far 0 99 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.98: H ALA 61 + H LEU 62 OK 98 100 100 98 2.7-2.9 173=84, 892/882=49...(12) 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 1 assignment used, quality = 0.00: H ALA 61 - H ALA 63 far 0 99 0 - 4.1-4.2 Violated in 20 structures by 0.85 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 2 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 95 100 100 95 2.5-2.7 176=72, 885/901=30...(13) H GLN 64 + H ALA 63 OK 92 99 100 92 2.8-2.8 180=69, 911/900=43...(9) 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 2 assignments used, quality = 0.92: H ALA 63 + H GLN 64 OK 92 99 100 93 2.8-2.8 900/911=54, 179=48...(9) H HIS 51 - H GLN 64 far 0 97 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.3-2.4 201=75, 931/909=35...(15) H ARG 66 - H GLN 64 far 0 65 0 - 4.2-4.4 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 - HE22 GLN 64 far 0 97 0 - 6.1-7.2 HA THR 56 - HE22 GLN 64 far 0 65 0 - 7.5-8.1 Violated in 20 structures by 1.97 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.58: HA ALA 61 + HE21 GLN 64 OK 58 63 100 92 3.7-4.4 2349/3.4=61, 2329/912=54...(5) HB THR 56 - HE21 GLN 64 far 0 100 0 - 5.4-6.6 Violated in 4 structures by 0.01 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 92 + H LEU 62 OK 95 96 100 100 3.8-4.5 2.2/187=65, 147/888=65...(13) HE22 GLN 59 - H LEU 62 far 0 90 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.95 A increased from 4.66 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H LEU 62 OK 99 99 100 100 4.0-4.7 158/882=85, 2.2/186=83...(13) Violated in 0 structures by 0.00 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.6-4.1 2339/912=77, 908/3.4=76...(16) H LEU 62 - HE21 GLN 64 far 7 97 8 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 2 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 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 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 - 6.5-7.2 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 9.1-9.7 Violated in 20 structures by 2.01 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 2.4-2.7 225=99, 2341/275=48...(7) QE PHE 47 - H GLN 71 far 0 87 0 - 7.1-7.5 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 9.3-9.7 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 = 0.92: H CYS 69 + H ARG 70 OK 92 96 100 96 2.7-2.9 198=84, 986/2544=34...(7) H LEU 65 - H ARG 70 far 0 63 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.82 A increased from 4.29 A): 2 out of 4 assignments used, quality = 0.95: H GLU 67 + H ARG 70 OK 91 99 100 92 4.6-4.8 3.0/196=78, 199/194=26...(8) QE PHE 47 + H ARG 70 OK 45 95 48 99 5.2-5.5 2.2/97=72, 91/194=63...(8) HH2 TRP 72 - H ARG 70 far 0 90 0 - 7.8-8.2 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 8.5-8.9 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 = 0.89: HA GLU 67 + H ARG 70 OK 89 97 100 91 3.7-3.9 220/222=44, 2593/2599=35...(7) Violated in 1 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 2.7-2.9 194=90, 4.6/986=38...(7) H LEU 73 - H CYS 69 far 0 89 0 - 5.8-6.0 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 47 + H CYS 69 OK 94 95 100 99 3.1-3.4 91=70, 2.2/96=62...(11) H GLU 67 + H CYS 69 OK 56 99 78 73 4.3-4.6 963/959=54, 195/194=24...(4) HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.0-7.5 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 8.3-8.9 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 1.9-2.4 96=87, 2.2/91=72...(12) Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.3-2.4 181=83, 909/931=45...(15) H LEU 62 - H LEU 65 far 0 93 0 - 4.6-4.7 H LEU 93 - H LEU 65 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 99 4.0-4.2 180/201=78, 3.6/203=65...(8) H HIS 51 - H LEU 65 far 0 89 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.90: HA LEU 62 + H LEU 65 OK 90 92 100 98 3.0-3.2 2368/936=48, 3.6/202=44...(12) HA ARG 66 - H LEU 65 far 0 100 0 - 5.4-5.5 HA GLU 113 - H LEU 65 far 0 100 0 - 9.4-10.0 HD3 PRO 112 - H LEU 65 far 0 97 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.5 3.6=100 HA ALA 63 - H LEU 65 far 10 97 10 - 4.5-4.8 HA PHE 50 - H LEU 65 far 0 60 0 - 7.5-7.8 HA TYR 52 - H LEU 65 far 0 97 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.8-2.8 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 8.7-9.4 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 = 0.89: HA ALA 61 + H LEU 65 OK 89 90 100 99 4.1-4.5 3665=80, 2330/931=59...(5) Violated in 0 structures by 0.00 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.58 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.97: H GLN 64 + H ARG 66 OK 97 100 100 97 4.2-4.4 181/4.6=61, 3.6/2319=58...(9) H LEU 62 - H ARG 66 far 0 93 0 - 5.5-6.0 H LEU 93 - H ARG 66 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.7-2.8 210=96, 952/941=50...(11) QE PHE 47 - H ARG 66 far 0 83 0 - 4.0-4.3 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 2.7-2.8 209=99, 941/952=50...(11) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.8-2.8 3.0=100 HA LEU 62 + H ARG 66 OK 81 92 100 88 3.1-3.6 2368/946=30, 203/4.6=29...(13) HD3 PRO 112 - H ARG 66 far 0 97 0 - 8.3-8.8 HA GLU 113 - H ARG 66 far 0 100 0 - 8.8-9.2 HA LYS 80 - H ARG 66 far 0 99 0 - 9.2-9.8 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 3 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.6-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 8.1-8.5 HA GLN 59 - H ARG 66 far 0 73 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 4.41 A increased from 3.72 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 63 + H ARG 66 OK 99 100 100 99 4.2-4.4 2319=92, 3.6/208=54...(6) HA GLN 64 + H ARG 66 OK 82 90 100 91 4.7-5.0 214/209=68, 2.9/208=60...(4) HD2 PRO 112 - H ARG 66 far 0 60 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.78: HA GLN 64 + H GLU 67 OK 78 99 100 79 3.4-3.6 2454/950=38, 2466/951=35...(5) HA ALA 63 - H GLU 67 far 0 97 0 - 4.3-4.7 HA ARG 74 - H GLU 67 far 0 83 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.6-9.0 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 = 0.82: H LEU 68 + H GLU 67 OK 82 85 100 97 2.3-2.6 963=80, 4.0/951=45...(10) H LEU 89 - H GLU 67 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.8-2.8 3.0=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 9.6-10.2 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 3 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.8-6.3 HA ARG 46 - H GLN 71 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.87: HA GLU 67 + H GLN 71 OK 87 89 100 99 4.3-4.7 2481=79, 196/222=63...(6) HA3 GLY 39 - H GLN 71 far 0 90 0 - 9.6-11.4 Violated in 0 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 2 assignments used, quality = 0.86: H ARG 70 + H GLN 71 OK 86 95 100 91 2.7-2.9 3.4/276=49, 4.6=42...(8) H LEU 73 - H GLN 71 far 0 89 0 - 4.2-4.5 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 2.2-2.2 224=100, 3453/1191=59...(9) H ARG 103 - H GLU 99 far 0 98 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.98: H GLU 99 + H ILE 100 OK 98 100 100 98 2.2-2.2 223=74, 1191/3453=49...(9) H GLU 99 - H ARG 103 far 0 99 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + H TRP 72 OK 98 99 100 99 2.4-2.7 193=94, 275/2341=46...(7) H TYR 52 - H ILE 100 far 0 73 0 - 9.2-9.7 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 8 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 87 93 100 94 2.2-2.3 315=66, 750/228=24...(12) H VAL 104 + H ARG 103 OK 85 88 100 97 2.5-2.6 486=70, 3569/3568=28...(15) H ARG 70 - H TRP 72 far 0 90 0 - 3.9-4.1 H VAL 104 - H ILE 100 far 0 83 0 - 5.7-5.9 H GLU 41 - H TRP 72 far 0 92 0 - 7.9-9.0 H ARG 124 - H ILE 100 far 0 60 0 - 8.8-10.5 H ARG 124 - H ARG 103 far 0 65 0 - 9.8-10.6 H GLY 121 - H ARG 103 far 0 88 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.65 A increased from 3.43 A): 1 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 100 3.4-3.6 2640=82, 1.8/229=81...(11) QB TYR 52 - H ILE 100 far 0 75 0 - 7.0-7.3 HB2 ASP 37 - H TRP 72 far 0 71 0 - 7.9-10.1 QB TYR 52 - H ARG 103 far 0 80 0 - 9.4-9.7 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 = 0.96: HB2 TRP 72 + H TRP 72 OK 96 100 100 96 2.2-2.3 1.8/228=63, 2645=58...(9) QD ARG 123 - H ILE 100 far 0 90 0 - 7.7-8.3 QD ARG 123 - H ARG 103 far 0 94 0 - 9.8-10.6 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 = 0.95: H ALA 102 + H ARG 103 OK 95 98 100 97 2.6-2.7 458=81, 3.0/242=50...(9) H ALA 102 - H ILE 100 far 0 96 0 - 4.0-4.1 H GLY 106 - H ARG 103 far 0 99 0 - 4.7-5.1 H LEU 84 - H TRP 72 far 0 63 0 - 8.1-8.5 H GLY 106 - H ILE 100 far 0 97 0 - 9.1-9.5 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 2.5-2.5 454=84, 1136/235=39...(12) H GLN 101 - H ARG 103 far 0 92 0 - 3.9-4.0 H LEU 68 - H TRP 72 far 0 90 0 - 6.6-6.8 H GLY 127 - H ARG 103 far 0 79 0 - 7.7-10.9 H GLY 127 - H ILE 100 far 0 83 0 - 7.8-12.8 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): 6 out of 17 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 3.8-3.8 2.1/235=86, 4.1=73...(22) QD1 ILE 100 + H ILE 100 OK 97 97 100 100 3.4-3.5 3488=79, 2.1/233=73...(22) QQG VAL 104 + H ARG 103 OK 81 81 100 99 3.2-3.6 3.3/486=61, 3583=42...(14) QD1 LEU 122 + H ARG 103 OK 65 75 100 87 3.4-4.1 3994=40, 4007/3560=27...(10) HB3 LEU 96 + H ILE 100 OK 41 60 85 80 4.1-4.3 3.2/284=27, 4.6/240=21...(10) QD2 LEU 122 + H ARG 103 OK 40 73 65 86 3.6-5.0 2.1/3994=47...(9) QD2 LEU 122 - H ILE 100 poor 19 76 25 - 4.2-7.2 ?HB3 LEU 73 - H TRP 72 poor 17 89 30 63 4.2-5.4 1004/291=53, 259/7.5=21 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.4-4.5 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.5-6.0 QQG VAL 104 - H ILE 100 far 0 85 0 - 5.0-5.5 QD1 ILE 100 - H ARG 103 far 0 94 0 - 5.2-5.4 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.5-5.8 QD2 LEU 86 - H TRP 72 far 0 90 0 - 7.5-9.6 QG2 VAL 77 - H TRP 72 far 0 89 0 - 8.3-8.8 QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.4-9.0 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.5-9.7 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 2.0-2.1 3490=70, 3.0/235=64...(17) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.8-5.9 HG3 LYS 80 - H TRP 72 far 0 89 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.57: QD1 LEU 96 + H ARG 103 OK 46 89 53 99 4.9-5.2 725/486=64, 3591/3583=57...(10) QD1 LEU 96 + H ILE 100 OK 21 92 23 100 5.0-5.3 1609/4.1=69, 3463/235=59...(11) Violated in 13 structures by 0.08 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 1 out of 12 assignments used, quality = 0.98: HB ILE 100 + H ILE 100 OK 98 100 100 98 2.6-2.7 3495=49, 1136/454=40...(19) HG2 ARG 103 - H ARG 103 far 0 87 0 - 3.9-4.1 HB ILE 100 - H ARG 103 far 0 99 0 - 5.1-5.2 HG LEU 84 - H TRP 72 far 0 90 0 - 5.4-8.2 HG2 ARG 103 - H ILE 100 far 0 90 0 - 5.5-5.8 HG LEU 87 - H TRP 72 far 0 87 0 - 6.4-8.5 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.4-6.7 HG2 ARG 123 - H ILE 100 far 0 100 0 - 7.4-9.6 HG2 ARG 123 - H ARG 103 far 0 98 0 - 9.4-10.9 HG LEU 86 - H TRP 72 far 0 84 0 - 9.4-12.8 HG2 GLN 91 - H TRP 72 far 0 67 0 - 9.6-10.2 HB3 ARG 124 - H ILE 100 far 0 87 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 2 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 3.3-3.5 1.8/233=59, 3492=56...(17) QB ALA 43 + H TRP 72 OK 40 51 100 79 2.6-3.1 1652=35, 1632/2.9=30...(9) QG ARG 74 - H TRP 72 far 4 89 5 - 3.6-4.0 HB3 LEU 122 - H ARG 103 far 0 93 0 - 5.0-6.7 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.2-8.2 HG12 ILE 100 - H ARG 103 far 0 98 0 - 6.9-6.9 QG ARG 66 - H TRP 72 far 0 85 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 85 98 100 86 3.4-3.5 3455/3.9=27, 3496=27...(9) HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.98: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.9-2.9 2.9=98, 3.0/3568=36...(11) HA GLU 99 + H ILE 100 OK 78 87 100 90 3.5-3.5 3.6=55, 2.5/3453=36...(6) HA GLU 99 - H ARG 103 far 0 90 0 - 4.5-4.7 HA PRO 98 - H ILE 100 far 0 97 0 - 4.5-4.6 HA PRO 98 - H ARG 103 far 0 99 0 - 5.9-6.0 HA ARG 103 - H ILE 100 far 0 89 0 - 7.0-7.1 HA LEU 118 - H ARG 103 far 0 71 0 - 9.5-9.9 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): 2 out of 7 assignments used, quality = 0.99: HD3 PRO 97 + H ILE 100 OK 98 99 100 99 3.5-3.6 2.3/3418=47, 3.0/246=46...(13) QD ARG 103 + H ARG 103 OK 69 99 70 100 4.1-4.3 3552/2.9=54, 1963=53...(17) HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.5-5.3 HA LEU 73 - H TRP 72 far 0 95 0 - 4.8-5.0 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.6-6.7 QD ARG 103 - H ILE 100 far 0 97 0 - 6.9-7.1 QD ARG 46 - H TRP 72 far 0 82 0 - 7.8-8.8 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 14 assignments used, quality = 0.00: QB ARG 70 - H TRP 72 far 0 60 0 - 4.3-4.7 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.5-4.7 HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.8-4.9 HB VAL 104 - H ARG 103 far 0 95 0 - 4.9-6.0 HB3 PRO 126 - H ARG 103 far 0 60 0 - 6.1-8.7 HG LEU 122 - H ARG 103 far 0 87 0 - 6.4-7.2 HB VAL 104 - H ILE 100 far 0 92 0 - 6.7-8.6 QB ARG 46 - H TRP 72 far 0 55 0 - 6.8-7.3 HG LEU 122 - H ILE 100 far 0 83 0 - 7.2-8.6 HB3 PRO 126 - H ILE 100 far 0 57 0 - 7.6-11.2 QB ARG 123 - H ILE 100 far 0 77 0 - 7.9-9.2 HG LEU 118 - H ARG 103 far 0 87 0 - 8.9-9.2 HB2 LEU 93 - H ARG 103 far 0 78 0 - 9.3-10.0 QB ARG 123 - H ARG 103 far 0 81 0 - 9.5-10.3 Violated in 20 structures by 0.91 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.96: QB ALA 102 + H ARG 103 OK 96 100 100 96 2.9-2.9 1794=79, 3.0/230=45...(7) QB ALA 102 - H ILE 100 far 0 98 0 - 4.7-4.8 QB ALA 42 - H TRP 72 far 0 95 0 - 7.1-7.6 HB3 LEU 118 - H ARG 103 far 0 76 0 - 7.2-7.6 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.4-9.9 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 2.2-2.3 2.1/3453=62, 3450=55...(8) QG GLU 99 - H ARG 103 far 0 90 0 - 5.0-5.9 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.9-6.1 HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.7-6.7 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.8-8.1 HB2 LEU 87 - H TRP 72 far 0 58 0 - 8.5-9.8 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 = 0.97: HA GLN 101 + H ARG 103 OK 97 97 100 100 3.9-4.1 3522=89, 3.6/230=72...(11) HA GLN 101 - H ILE 100 far 0 94 0 - 5.1-5.1 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.51 A increased from 4.01 A): 2 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + H ILE 100 OK 97 97 100 100 4.6-4.7 2.3/3418=73, 3.0/246=70...(11) HD3 PRO 98 + H ILE 100 OK 82 94 100 87 4.3-4.3 4.2/246=55, 3.6/3435=50 HA VAL 104 - H ARG 103 far 0 65 0 - 5.1-5.2 QA GLY 128 - H ILE 100 far 0 90 0 - 6.8-15.2 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.5-9.9 HA ARG 66 - H TRP 72 far 0 65 0 - 7.6-8.1 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.1-8.3 HA VAL 104 - H ILE 100 far 0 62 0 - 8.2-8.5 HD2 PRO 126 - H ARG 103 far 0 100 0 - 8.3-10.5 HD2 PRO 97 - H ARG 103 far 0 99 0 - 8.3-8.4 HD2 PRO 126 - H ILE 100 far 0 99 0 - 8.4-11.9 QA GLY 128 - H ARG 103 far 0 93 0 - 8.7-12.8 HA GLU 54 - H ILE 100 far 0 97 0 - 9.1-9.7 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 3.0-3.1 2.3/3418=63, 3416=45...(11) HB2 CYS 69 - H TRP 72 far 17 95 18 - 4.6-4.9 HD3 ARG 44 - H TRP 72 far 0 94 0 - 6.5-8.4 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.3-7.5 HG2 MET 83 - H TRP 72 far 0 92 0 - 9.9-10.2 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 = 0.87: HA CYS 69 + H TRP 72 OK 87 100 100 88 3.1-3.6 2553/228=39, 2538=38...(6) HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.9-12.0 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 - 6.3-6.4 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 7.8-8.1 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 - 9.4-9.8 H LEU 86 - HE1 TRP 72 far 0 95 0 - 9.6-10.1 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 - 8.9-9.4 Violated in 20 structures by 3.92 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 5.01 A increased from 4.71 A): 2 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 93 93 100 99 4.9-5.0 5.3=85, 220/2.6=57...(8) QB PRO 40 + HE1 TRP 72 OK 87 95 100 92 4.1-5.0 1567/2.6=74, ~51=62...(5) HA ARG 44 - HE1 TRP 72 far 5 90 5 - 5.6-6.0 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 7.9-10.3 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 - 6.7-7.4 HG2 GLU 41 - HE1 TRP 72 far 0 85 0 - 8.9-10.5 HG3 GLU 76 - HE1 TRP 72 far 0 95 0 - 9.7-12.8 Violated in 20 structures by 2.03 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 99 2.8-4.8 186/2.8=60, ~185=55...(10) HB2 CYS 69 - HE1 TRP 72 far 0 92 0 - 6.4-6.9 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 7.7-8.4 Violated in 1 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.50 A increased from 5.01 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 7.7-9.2 Violated in 2 structures by 0.00 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.50 A increased from 5.17 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 44 - HE1 TRP 72 far 16 89 18 - 5.4-6.5 ?HB3 LEU 73 - HE1 TRP 72 lone 4 60 100 7 3.4-5.5 1645/264=6 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 9.5-10.3 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.50 A increased from 5.13 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 43 + HE1 TRP 72 OK 99 99 100 100 5.8-6.0 1651/2.6=90, 2633/5.3=62...(8) QG ARG 74 - HE1 TRP 72 far 0 60 0 - 7.0-7.4 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 7.3-10.2 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 9.3-11.4 Violated in 20 structures by 0.49 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 5.50 A increased from 4.48 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HE1 TRP 72 lone 3 100 100 3 3.4-5.5 232/7.5=2 QD2 LEU 86 - HE1 TRP 72 far 2 100 3 - 5.0-6.9 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 7.2-7.8 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 5.50 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.61: QD1 LEU 86 + HE1 TRP 72 OK 61 92 68 98 5.3-6.3 194/2.8=80, 3068/262=69...(4) Violated in 10 structures by 0.21 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 73 + HE1 TRP 72 OK 96 98 98 100 3.5-4.5 2.1/262=70, 195/2.8=68...(18) HB3 ARG 44 + HE1 TRP 72 OK 58 100 60 97 3.9-6.3 3.0/263=55, 4.0/253=54...(10) ?HB3 LEU 73 - HE1 TRP 72 poor 12 41 30 - 3.4-5.5 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 3.1-4.1 1791=95, 198/2.8=86...(16) 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 = 1.00: HG3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 3.5-5.3 199/2.8=84, 3.0/253=80...(13) Violated in 0 structures by 0.00 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 5.50 A increased from 4.94 A): 2 out of 9 assignments used, quality = 0.86: HG LEU 87 + HE1 TRP 72 OK 74 85 88 99 5.7-6.9 190/2.8=91, ~192=69...(6) QE MET 83 + HE1 TRP 72 OK 45 90 63 80 5.8-6.2 1782/262=65, 1635/261=35 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 7.2-9.6 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 7.7-9.8 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 7.8-10.3 HB3 GLU 41 - HE1 TRP 72 far 0 99 0 - 8.1-9.6 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 8.4-9.7 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 8.9-9.3 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 9.7-10.4 Violated in 1 structures by 0.00 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 3.5-3.5 3.5=100 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 3 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.2-2.3 3.5=100 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 9.4-10.2 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.4-9.6 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 3.7-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 3.2-3.6 270/1.7=81, 2467=62...(7) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 6.3-8.6 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.5-8.8 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 2.8-2.9 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 3 assignments used, quality = 0.99: HG3 GLU 67 + HE21 GLN 71 OK 99 100 100 99 2.0-2.3 2469=70, 268/1.7=69...(7) HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 7.1-9.7 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.5-7.8 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 2.1-2.4 2624=78, 2.5/275=66...(10) HA ARG 44 - H GLN 71 far 0 83 0 - 7.3-7.8 QB PRO 40 - H GLN 71 far 0 76 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.2-2.4 2628=79, 1.8/271=79...(7) Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.94: HD3 ARG 70 + H GLN 71 OK 94 97 98 100 3.1-4.3 3.3/276=78, 1.8/274=78...(10) HD3 PRO 75 - H GLN 71 far 0 71 0 - 5.5-6.0 HD2 ARG 44 - H GLN 71 far 0 57 0 - 9.6-10.4 Violated in 1 structures by 0.04 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.81: HD2 ARG 70 + H GLN 71 OK 81 81 100 100 2.4-3.0 3.3/276=78, 1.8/273=78...(10) HB2 PHE 47 - H GLN 71 far 0 73 0 - 5.2-5.7 HA LEU 73 - H GLN 71 far 0 93 0 - 7.0-7.2 QD ARG 46 - H GLN 71 far 0 100 0 - 8.2-9.4 Violated in 2 structures by 0.02 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 3 assignments used, quality = 0.95: QB GLN 71 + H GLN 71 OK 95 97 100 98 2.7-2.7 3.4=74, 2.5/271=50...(11) QB GLU 67 - H GLN 71 far 0 98 0 - 5.4-5.8 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 96 2.4-2.9 4.0=60, 3.4/222=45...(9) QG PRO 75 - H GLN 71 far 0 89 0 - 6.6-7.0 QB GLU 76 - H GLN 71 far 0 95 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 5.24 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 84 + H GLN 71 OK 93 93 100 100 4.4-5.2 2996/3.5=85, 2573/4.0=74...(8) QD1 LEU 87 - H GLN 71 far 0 93 0 - 6.2-6.8 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.7-9.9 QD2 LEU 45 - H GLN 71 far 0 73 0 - 10.0-11.7 Violated in 1 structures by 0.01 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.11 A increased from 4.54 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + H GLN 71 OK 98 100 100 98 4.4-5.0 809/2516=79, 2507/271=74...(7) ?HB3 LEU 73 + H GLN 71 OK 90 100 95 95 5.4-7.1 1904/3.5=81, 1933/277=40...(4) QD2 LEU 87 - H GLN 71 far 0 60 0 - 7.1-8.1 HG LEU 65 - H GLN 71 far 0 99 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: QB GLN 71 + HE21 GLN 71 OK 97 97 100 99 3.8-3.8 4.0=99 QB GLU 67 + HE21 GLN 71 OK 96 98 100 98 4.0-4.3 2.5/270=69, 2.5/2473=64...(6) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 4.1-4.1 4.0=100 QB GLU 67 - HE22 GLN 71 far 0 98 0 - 5.0-5.4 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.5-7.8 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 1 assignment used, quality = 0.98: QD2 LEU 68 + HE22 GLN 71 OK 98 100 100 98 3.0-3.5 282/1.7=71, 2507/3.5=64...(6) 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 = 1.00: QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 2.4-2.9 281/1.7=88, 2507/3.5=71...(7) HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.5-11.3 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 = 0.82: QD1 LEU 73 + H TRP 72 OK 82 85 98 99 3.2-4.2 1928/315=71, 2.1/1341=69...(13) ?HB3 LEU 73 - H TRP 72 poor 17 42 100 40 4.2-5.4 1777/1341=16, 755/315=8...(6) HB3 ARG 44 - H TRP 72 far 0 100 0 - 6.0-8.1 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): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 96 + H ILE 100 OK 98 98 100 100 4.7-5.8 3465/4.1=88...(14) QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.2-7.2 Violated in 7 structures by 0.09 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.29 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 3.5-4.3 2.5/276=86, 1193/3.5=60...(10) QB LEU 84 - H GLN 71 far 0 100 0 - 6.3-7.0 QE MET 83 - H GLN 71 far 0 90 0 - 6.5-7.0 QD LYS 80 - H GLN 71 far 0 90 0 - 8.8-10.5 QB ARG 48 - H GLN 71 far 0 71 0 - 9.9-10.9 Violated in 1 structures by 0.02 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.96 A increased from 4.17 A): 1 out of 3 assignments used, quality = 0.57: QG ARG 74 + H GLN 71 OK 57 93 100 61 4.4-4.8 2655/3.5=61 ?HB3 LEU 73 - H GLN 71 poor 20 52 38 - 5.4-7.1 QG ARG 66 - H GLN 71 far 0 85 0 - 6.9-7.4 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 - 7.0-11.8 Violated in 20 structures by 4.88 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 2.3-2.7 290=100, 997/4.0=44...(12) H ARG 48 - H LEU 73 far 0 76 0 - 8.9-9.6 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 2.3-2.7 289=98, 4.0/997=44...(12) H ARG 70 - H ARG 74 far 0 60 0 - 4.7-5.0 H GLU 41 - H ARG 74 far 0 63 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: H TRP 72 + H ARG 74 OK 98 100 100 98 3.3-3.6 315/290=58, 2671/3.0=47...(10) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.6-7.9 QE PHE 47 - H ARG 74 far 0 87 0 - 8.6-9.0 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 5.2-5.3 305=95, 310/2706=72...(8) 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 1.9-2.1 295=100, 1027/1737=41...(10) H LEU 84 - H VAL 77 far 0 68 0 - 8.5-8.9 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 2.3-2.5 307=77, 296/295=39...(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 1.9-2.1 293=86, 1737/1027=38...(10) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.6-4.0 306=83, 294/295=74...(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 3.9-4.2 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 95 100 100 4.7-4.8 3.5/295=89, 3.0/296=81...(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: HB3 SER 79 - H ARG 78 far 0 100 0 - 6.5-7.0 HD2 PRO 75 - H ARG 78 far 0 100 0 - 6.6-6.8 Violated in 20 structures by 1.09 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 3.3-3.5 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 2 assignments used, quality = 0.82: HD2 PRO 75 + H VAL 77 OK 82 100 93 89 5.8-6.2 310/294=81, 2.2/3286=38 HB3 SER 79 - H VAL 77 far 0 100 0 - 8.3-8.7 Violated in 20 structures by 0.48 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.50 A increased from 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 5.2-5.3 292=100, 2706/310=73...(8) 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 3.6-4.0 296=100, 295/294=81...(8) H LEU 84 - H GLU 76 far 0 87 0 - 8.0-8.3 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 2.3-2.5 294=100, 295/296=47...(9) Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.8-3.0 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 2.9-2.9 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 = 0.93: HD2 PRO 75 + H GLU 76 OK 93 100 100 93 3.6-4.0 1.8/311=56, 304/294=42...(5) HA GLN 71 - H GLU 76 far 0 73 0 - 7.8-8.4 HB3 SER 79 - H GLU 76 far 0 99 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.71 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.81: HD3 PRO 75 + H GLU 76 OK 81 83 100 98 4.3-4.6 1.8/310=86, 2705=55...(6) QD ARG 74 - H GLU 76 poor 19 100 30 64 5.1-5.5 3.3/1012=43, 5.2/292=37 Violated in 0 structures by 0.00 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.96 A increased from 3.52 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 75 + H ARG 74 OK 99 100 100 100 3.6-3.8 2706=89, 1.8/2704=71...(11) HA GLN 71 + H ARG 74 OK 53 90 95 61 4.3-4.5 3.6/291=45, 2590/2605=13...(4) 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 2.3-2.6 2610=97, 319/290=41...(14) Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.91: H TRP 72 + H LEU 73 OK 91 97 100 94 2.2-2.3 226=46, 229/2646=32...(12) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.59: HD1 TRP 72 + H LEU 73 OK 59 63 100 94 3.5-3.7 3.9/750=51, 3.9/2646=49...(7) Violated in 0 structures by 0.00 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.6-3.6 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 = 0.85: HA ARG 70 + H LEU 73 OK 85 98 100 87 3.2-3.7 2610/290=64...(4) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.96: H MET 83 + H SER 79 OK 96 97 100 99 3.7-3.9 349=82, 347/322=57...(6) Violated in 0 structures by 0.00 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 3.9-4.2 4.6=81, 2.9/328=81...(9) Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.50 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 99 4.1-4.4 340=90, 1056/1031=67...(6) H GLU 85 - H SER 79 far 0 96 0 - 7.7-8.0 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 4.4-4.5 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 - 9.8-10.4 Violated in 20 structures by 4.99 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 = 0.79: HB3 SER 79 + H SER 79 OK 79 97 100 81 2.7-3.6 4.2=59, 1.8/330=35...(4) HD2 PRO 75 - H SER 79 far 0 95 0 - 8.0-8.6 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 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 90 100 100 90 2.4-3.8 1.8/326=70, 4.2=56...(4) HA VAL 77 - H SER 79 far 0 89 0 - 7.0-7.0 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 97 2.8-3.1 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 2.7-2.9 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 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 90 100 100 90 2.4-3.8 1.8/326=70, 4.2=56...(4) HA VAL 77 - H SER 79 far 0 89 0 - 7.0-7.0 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 96 100 100 96 2.9-4.2 4.5=73, 1.8/332=67...(6) HA VAL 77 - H LYS 80 far 0 89 0 - 8.9-9.3 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 3.0-3.7 4.5=92, 326/4.7=51...(4) HD2 PRO 75 - H LYS 80 far 0 100 0 - 6.0-7.0 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 2.8-2.8 3.0=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.7-8.0 HA ARG 66 - H LYS 80 far 0 92 0 - 8.9-9.5 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 2.7-2.9 4.4=78, 4.1/1049=56...(9) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.95: H GLN 82 + H GLU 81 OK 95 97 100 98 2.6-2.7 339=82, 4.5/1050=36...(10) H GLU 85 - H GLU 81 far 0 96 0 - 4.6-5.2 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 4.5-4.7 350=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 = 0.95: H LEU 84 + H GLU 81 OK 95 97 100 98 4.9-5.1 2917/3.0=72, 353/336=66...(4) H ARG 78 - H GLU 81 far 0 97 0 - 8.3-8.8 Violated in 1 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 2.4-2.5 347=96, 4.8/1056=33...(10) 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 2.6-2.7 335=93, 3.9/1062=39...(10) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 4.47 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 99 4.1-4.4 322=89, 1031/1056=65...(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 2.9-2.9 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 = 0.97: HA SER 79 + H GLN 82 OK 87 100 100 87 4.3-4.4 3.0/340=64, 1644/1646=33...(5) HB2 SER 79 + H GLN 82 OK 73 100 100 73 3.2-4.1 4.2/340=50, 344/335=30...(4) 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; 4.34 A increased from 3.85 A): 2 out of 2 assignments used, quality = 1.00: HB2 SER 79 + H GLU 81 OK 95 100 100 95 3.3-4.7 1.8/346=84, 4.5/334=48...(5) HA SER 79 + H GLU 81 OK 93 100 100 93 4.2-4.6 3.0/346=67, 3.6/334=59...(5) Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.8 3.0=100 HD3 PRO 112 - H GLU 81 far 0 68 0 - 9.7-10.4 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 = 0.73: HB3 SER 79 + H GLU 81 OK 73 89 100 83 3.1-3.8 4.5/334=42, 2846=37...(4) HA GLN 82 - H GLU 81 far 0 65 0 - 5.2-5.3 HD2 PRO 75 - H GLU 81 far 0 83 0 - 8.0-9.0 Violated in 1 structures by 0.00 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 96 2.4-2.5 338=74, 335/350=26...(10) H GLU 85 - H MET 83 far 0 96 0 - 4.1-4.3 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 2.5-2.7 353=85, 1078/4.1=35...(14) H ARG 78 - H MET 83 far 0 68 0 - 6.4-6.5 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 3.7-3.9 320=96, 322/347=63...(6) H LEU 89 - H MET 83 far 0 73 0 - 9.2-9.5 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 4.5-4.7 336=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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.6-3.6 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 2.5-2.7 348=94, 4.1/1078=38...(14) 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 2.9-3.0 355=90, 1087/1079=55...(9) H GLN 82 - H LEU 84 far 0 68 0 - 3.9-4.1 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 1 assignment used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.9-3.0 354=100, 1079/1087=58...(9) 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 = 0.92: H MET 83 + H GLU 85 OK 92 95 100 97 4.1-4.3 353/354=82, 3014/1087=54...(5) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 100 4.5-4.9 363/360=87, 3017/3.5=68...(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 2.7-2.7 360=91, 3009/1087=35...(8) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.2-7.5 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 2.7-2.9 363=94, 1108/1096=33...(14) 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 99 2.7-2.7 358=94, 1087/3009=36...(8) H GLN 82 - H LEU 86 far 0 68 0 - 5.3-5.6 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 3.8-3.9 354/360=79, 1079/3009=71...(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 3.4-3.8 364/359=73, 372/3.6=62...(13) 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 2.7-2.9 359=100, 1096/1108=34...(14) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.4-4.7 HD1 TRP 72 - H LEU 87 far 0 87 0 - 9.7-10.1 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 2.0-2.2 369=88, 1123/1104=38...(17) 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 2.7-2.9 401=98, 1130/1117=59...(10) H LEU 68 - H VAL 88 far 0 100 0 - 8.2-8.8 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 = 0.97: H LEU 89 + H LEU 87 OK 97 99 100 99 3.8-4.3 365/369=73, 3088/3.6=57...(5) H LEU 68 - H LEU 87 far 0 100 0 - 9.6-10.1 H SER 79 - H LEU 87 far 0 71 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 4.3-4.6 405=100, 404/401=78...(7) Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.93: H GLN 91 + H VAL 88 OK 80 85 100 94 4.6-4.8 4.7/405=51, 1159/4.1=49...(5) H GLU 85 + H VAL 88 OK 65 65 100 100 4.5-4.6 2.9/372=82, 3.5/3020=55...(9) 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 2.0-2.2 364=96, 1104/1123=42...(17) 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 3.4-3.8 362=98, 359/369=73...(13) HZ PHE 47 + H VAL 88 OK 92 92 100 100 3.0-3.4 321=84, 88/2.9=75...(13) 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 3.4-3.5 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 3 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.3-3.5 3045=97, 3151/1121=60...(5) HA GLU 90 - H VAL 88 far 0 65 0 - 7.0-7.3 HA LEU 68 - H VAL 88 far 0 100 0 - 9.9-10.5 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; 4.92 A increased from 3.93 A): 1 out of 1 assignment used, quality = 0.91: HA VAL 88 + H LEU 87 OK 91 92 100 100 4.7-4.8 2.9/364=90, 3.2/1107=75...(6) Violated in 0 structures by 0.00 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 5.2-5.4 2.9/359=98, 3.5/362=79...(5) 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 3.4-3.5 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): 0 out of 3 assignments used, quality = 0.00: HA GLN 82 - H LEU 86 lone 1 100 100 1 4.5-4.8 HA LEU 89 - H LEU 86 far 0 83 0 - 7.5-7.7 HA PRO 112 - H LEU 86 far 0 73 0 - 9.1-9.3 Violated in 0 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 = 0.92: HA MET 83 + H LEU 86 OK 92 99 100 93 3.5-3.7 3062/3080=46, 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 4 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.7-3.9 3.5/360=69, 2.5/3009=68...(11) HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.8-6.1 HA LYS 80 - H LEU 86 far 0 96 0 - 6.2-6.9 HA ARG 66 - H LEU 86 far 0 78 0 - 6.7-7.2 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 1 assignment used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 82 - H GLU 85 far 0 96 0 - 4.4-4.9 HA LEU 89 - H GLU 85 far 0 100 0 - 8.0-8.3 HA LEU 65 - H GLU 85 far 0 76 0 - 9.2-10.0 Violated in 20 structures by 0.94 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 3.6-3.6 3.5=100 HA LYS 80 - H GLU 85 far 2 96 3 - 4.5-5.3 HA ARG 66 - H GLU 85 far 0 78 0 - 5.1-5.6 HD3 PRO 112 - H GLU 85 far 0 63 0 - 6.0-6.4 HA LEU 62 - H GLU 85 far 0 100 0 - 8.8-9.3 HA GLU 113 - H GLU 85 far 0 83 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 4 assignments used, quality = 0.99: 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 86 96 100 90 2.7-3.2 2861/3025=32...(12) HA ARG 66 - H LEU 84 far 0 78 0 - 5.6-6.2 HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.7-4.5 188/1.7=86, 907/3.4=85...(14) H LEU 62 - HE22 GLN 64 far 0 100 0 - 6.5-7.2 Violated in 1 structures by 0.01 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.84: HA GLU 60 + H ALA 63 OK 84 97 100 86 3.1-3.3 2225/900=58, 4.9/2216=20...(7) HA2 GLY 57 - H ALA 63 far 0 68 0 - 8.3-8.5 HA GLU 67 - H ALA 63 far 0 78 0 - 8.6-8.9 HA THR 56 - H ALA 63 far 0 85 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.8 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.4-5.4 HA TYR 52 - H ALA 63 far 0 100 0 - 8.5-8.9 HD2 PRO 58 - H ALA 63 far 0 97 0 - 9.6-9.8 HA GLU 85 - H ALA 63 far 0 60 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.5 3.6=100 HA ARG 66 - H ALA 63 far 0 78 0 - 7.3-7.7 HA GLU 113 - H ALA 63 far 0 83 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 - H GLN 64 far 0 71 0 - 8.7-9.2 HA THR 56 - H GLN 64 far 0 96 0 - 9.9-10.4 Violated in 20 structures by 4.56 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.9-2.9 2.9=100 HA ALA 63 + H GLN 64 OK 70 73 100 95 3.5-3.5 3.6=66, 2.1/1697=65...(5) HA TYR 52 - H GLN 64 far 0 73 0 - 7.8-8.3 HA PHE 50 - H GLN 64 far 0 90 0 - 8.6-8.8 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 = 0.95: HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 4.4-5.0 1337/3.4=83, 5.6=83...(16) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 9.5-10.7 Violated in 0 structures by 0.00 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 4.4-5.1 1337/912=88, 5.6=84...(15) HA ALA 63 - HE21 GLN 64 far 7 73 10 - 4.7-6.6 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 7.1-8.0 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 8.9-9.7 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 = 0.91: H ARG 46 + H PHE 47 OK 91 99 100 93 2.6-2.8 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): 1 out of 1 assignment used, quality = 0.96: H GLU 60 + H GLY 57 OK 96 98 100 98 5.4-5.5 1776/827=74, 859/4.8=57...(5) Violated in 5 structures by 0.01 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 92 - H GLY 57 far 0 97 0 - 8.2-8.4 QD PHE 92 - H GLY 57 far 0 90 0 - 8.4-8.8 HE22 GLN 59 - H GLY 57 far 0 96 0 - 9.5-9.8 Violated in 20 structures by 2.63 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.95: QE TYR 52 + H GLY 57 OK 95 96 100 100 3.4-3.7 2183/821=74, 236/827=67...(9) Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.7-2.9 365=95, 1117/1130=58...(9) 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 - 5.5-5.9 HH2 TRP 72 - H GLU 90 far 0 76 0 - 7.5-7.9 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 9.6-10.0 Violated in 20 structures by 0.98 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 2.5-2.7 1157/1143=54, 4.7=50...(4) H ALA 115 - H GLU 90 far 0 83 0 - 8.9-9.3 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 1 assignment used, quality = 0.99: H LEU 89 + H GLU 90 OK 99 100 100 99 2.5-2.8 412=94, 4.0/1144=45...(6) 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 4.3-4.6 367=91, 401/404=74...(7) 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 = 0.92: H PHE 92 + H GLU 90 OK 92 95 100 97 4.3-4.5 413/403=78, 2935/3.6=60...(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 = 0.84: HA LEU 87 + H GLU 90 OK 84 100 100 84 3.0-3.4 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 - 5.3-5.8 Violated in 20 structures by 1.13 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 - 6.1-6.5 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 3 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.6 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 5.1-5.3 HA LEU 65 - H GLU 90 far 0 71 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 5.49 A increased from 4.88 A): 1 out of 7 assignments used, quality = 0.61: HD3 PRO 112 + H GLU 90 OK 61 65 100 94 4.9-5.3 470/404=79, 3754/1146=42...(4) HA2 GLY 94 - H GLU 90 far 0 78 0 - 7.1-7.7 HA LEU 93 - H GLU 90 far 0 65 0 - 7.4-7.7 HA LEU 84 - H GLU 90 far 0 90 0 - 8.0-8.4 HA3 GLY 94 - H GLU 90 far 0 98 0 - 8.1-8.6 HA LEU 62 - H GLU 90 far 0 100 0 - 8.9-9.4 HA ARG 66 - H GLU 90 far 0 81 0 - 9.2-9.6 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=45...(6) H GLY 94 - H LEU 89 far 0 87 0 - 7.4-7.8 H GLY 94 - H GLN 101 far 0 70 0 - 8.4-8.5 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 99 2.4-2.5 420=85, 4.0/1158=32...(12) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 2 assignments used, quality = 0.85: HA ARG 48 + HE21 GLN 91 OK 85 97 100 88 2.0-4.2 1996=68, 1995/1.7=57 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.97: HA GLN 91 + HE21 GLN 91 OK 93 100 100 93 3.1-3.9 1859=73, 1858/1.7=70...(4) HA PHE 92 + HE21 GLN 91 OK 51 81 93 69 4.0-6.1 3232/1064=40, 380/4.0=24...(4) HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.5-9.0 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.94: HA ALA 95 + HE21 GLN 91 OK 94 95 100 100 3.7-5.4 2.1/1064=82, ~1719=80...(6) HA CYS 49 - HE21 GLN 91 lone 1 85 100 1 4.2-5.3 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.7-2.9 421=99, 444/429=53...(12) H LEU 62 - H PHE 92 far 0 81 0 - 7.4-7.9 H GLN 64 - H PHE 92 far 0 96 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.4-2.5 413=99, 1158/4.0=36...(13) H ALA 115 - H PHE 92 far 0 65 0 - 8.6-8.9 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 2.7-2.9 419=96, 429/444=52...(12) 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 1 assignment used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-2.7 438=93, 4.0/1176=38...(14) 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 2 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.7-2.7 431=100, 1177/3.0=34...(14) H ALA 61 - H ALA 95 far 0 97 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 4.1-4.2 4.6=100 H LEU 96 - H PHE 92 far 0 71 0 - 6.5-6.9 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.8-7.8 H PHE 50 - H PHE 92 far 0 92 0 - 7.9-8.2 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 2 assignments used, quality = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 4.7-5.0 319/1171=78...(10) H GLU 67 - H PHE 92 far 0 81 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.8-5.1 3241/2.9=73, 431/430=70...(7) HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.8-9.0 Violated in 2 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/413=55...(8) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.8-2.8 2.9=100 HA PRO 112 - H PHE 92 far 0 100 0 - 5.1-5.3 HA GLN 59 - H PHE 92 far 0 76 0 - 9.9-10.3 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 - 5.3-5.4 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.7-6.1 HA LEU 62 - H PHE 92 far 0 73 0 - 5.7-6.0 HA LEU 84 - H PHE 92 far 0 99 0 - 8.8-9.1 Violated in 20 structures by 0.40 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.82: HB2 PHE 92 + H PHE 92 OK 82 89 100 93 2.3-2.4 4.0=56, 444/421=37...(12) HD2 ARG 66 - H PHE 92 far 0 100 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 99 4.1-4.4 419/422=76, 3.6/435=75...(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 2 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.7-2.7 423=98, 1111/1725=34...(14) HE21 GLN 101 - H GLY 94 far 0 100 0 - 5.2-5.4 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: H LEU 96 + H GLY 94 OK 99 100 100 99 4.0-4.2 445/431=79, 3.7/1177=55...(8) QD PHE 92 - H GLY 94 far 0 93 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 5.24 A increased from 4.66 A): 3 out of 3 assignments used, quality = 1.00: HE22 GLN 101 + H GLY 94 OK 95 96 100 100 4.9-5.3 3302/2.9=69, ~455=69...(7) HE22 GLN 105 + H GLY 94 OK 82 99 90 91 5.3-6.8 521/3.6=59, 1231/3292=53...(4) HE21 GLN 91 + H GLY 94 OK 53 60 95 93 4.5-5.7 1720/1725=70...(4) Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.50 A increased from 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 5.2-5.3 3.0/431=99, 2.1/1177=96...(5) HA LEU 87 - H GLY 94 far 0 100 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.93: HA GLN 91 + H GLY 94 OK 93 98 100 95 3.4-3.7 1861=65, 3220/2.9=50...(6) HA PHE 92 - H GLY 94 far 0 93 0 - 4.6-4.8 HA PRO 112 - H GLY 94 far 0 100 0 - 7.5-7.8 HA GLN 105 - H GLY 94 far 0 100 0 - 9.0-9.4 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...(9) HA3 GLY 94 + H GLY 94 OK 73 73 100 99 2.8-2.8 2.9=99, 3.5/431=35...(7) HA LEU 93 - H GLY 94 far 0 96 0 - 3.5-3.6 HA LEU 62 - H GLY 94 far 0 89 0 - 9.4-9.8 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 1 assignment used, quality = 0.95: HB2 PHE 92 + H GLY 94 OK 95 100 100 95 4.8-5.3 444/422=85, 4.0/430=65 Violated in 2 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.5-2.7 422=99, 1178/765=39...(14) H ALA 61 - H LEU 93 far 0 97 0 - 9.6-10.3 H ALA 117 - H LEU 93 far 0 85 0 - 9.9-10.5 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 2 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-4.0 431/422=74, 3.0/1726=52...(11) HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 3.1-3.4 2.7/444=70, 4.9=54...(17) H LEU 96 - H LEU 93 far 0 87 0 - 4.9-5.1 HZ PHE 92 - H LEU 93 far 0 71 0 - 6.5-6.8 H PHE 50 - H LEU 93 far 0 78 0 - 9.4-9.8 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 - 7.0-7.3 Violated in 20 structures by 2.33 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.93: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 91 - H LEU 93 far 15 98 15 - 4.4-4.7 HA PRO 112 - H LEU 93 far 0 100 0 - 4.9-5.1 HA GLN 105 - H LEU 93 far 0 100 0 - 8.5-9.0 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.9-10.3 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 2.8-2.9 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.8-5.0 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 2.4-2.8 2.7/440=51, 3249=50...(12) 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 2 assignments used, quality = 0.91: H LEU 96 + H ALA 95 OK 91 100 100 91 2.2-2.4 452=46, 3.7/1111=43...(10) QD PHE 92 - H ALA 95 far 0 93 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + H ALA 95 OK 99 100 100 99 4.2-5.0 1719/1111=83, ~1720=61...(6) Violated in 1 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.97: HE22 GLN 101 + H ALA 95 OK 92 96 100 97 4.4-4.7 3302/3.5=54, 3306/3.5=53...(7) HE21 GLN 91 + H ALA 95 OK 57 60 95 100 3.6-5.3 1720/1111=79, 1.7/446=73...(8) HE22 GLN 105 - H ALA 95 far 0 99 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.9-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 8.0-8.6 HA LEU 87 - H ALA 95 far 0 92 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 4.10 A increased from 3.86 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 92 + H ALA 95 OK 97 99 100 97 3.6-3.9 3241=64, 3232/3.0=61...(7) HA GLN 91 + H ALA 95 OK 86 89 100 97 4.2-4.6 435/431=62, 3220/3.5=49...(7) HA PRO 112 - H ALA 95 far 0 99 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 98 99 100 99 3.0-3.1 3.5=87, 2.9/431=54...(13) HA LEU 93 + H ALA 95 OK 82 96 93 93 3.6-4.0 3.6/431=45, 3.0/439=34...(13) HA3 GLY 94 + H ALA 95 OK 73 73 100 99 3.4-3.5 3.5=87, 2.9/431=54...(13) HA LEU 62 - H ALA 95 far 0 89 0 - 9.0-9.2 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 8 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.8-2.8 3.0=100 QA GLY 127 - H GLN 101 far 0 70 0 - 6.3-13.8 HA GLN 91 - H LEU 89 far 0 83 0 - 6.5-6.7 HA GLN 105 - H GLN 101 far 0 58 0 - 8.4-8.6 HA GLN 82 - H LEU 89 far 0 100 0 - 8.7-9.0 QA GLY 106 - H GLN 101 far 0 87 0 - 9.1-9.6 HA ALA 116 - H GLN 101 far 0 56 0 - 9.7-10.2 HA ALA 115 - H GLN 101 far 0 78 0 - 9.8-10.4 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 2 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 2.2-2.4 445=100, 1111/3.7=47...(10) HE21 GLN 101 + H LEU 96 OK 94 100 100 95 2.6-2.9 1194/1183=29...(15) Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + H GLN 101 OK 99 100 100 100 3.9-4.0 224/454=84, 466=80...(6) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.5-2.5 231=94, 235/1136=44...(12) H ARG 103 - H GLN 101 far 0 97 0 - 3.9-4.0 QE PHE 47 - H LEU 89 far 0 87 0 - 5.4-5.6 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 9.6-10.0 H GLU 67 - H LEU 89 far 0 64 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.78 A increased from 3.56 A): 1 out of 4 assignments used, quality = 0.85: HA3 GLY 94 + HE21 GLN 101 OK 85 90 100 94 3.4-3.8 3306/1.7=47, 3307=45...(9) HA LEU 93 - HE21 GLN 101 far 0 83 0 - 4.7-4.8 HA2 GLY 94 - HE21 GLN 101 far 0 92 0 - 4.9-5.3 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 9.4-9.5 Violated in 1 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.96: HA3 GLY 94 + HE22 GLN 101 OK 87 90 100 96 2.5-2.9 455/1.7=73, 1.8/3302=53...(6) HA2 GLY 94 + HE22 GLN 101 OK 69 92 80 94 3.9-4.4 3302=52, 1.8/3306=50...(6) HA LEU 93 - HE22 GLN 101 far 0 83 0 - 5.6-5.7 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 2.9-3.0 467=99, 1134/3533=47...(11) H GLY 127 - H ALA 102 far 0 96 0 - 9.5-13.5 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 2.6-2.7 230=98, 242/1795=57...(9) H ILE 100 - H ALA 102 far 0 100 0 - 4.0-4.1 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.8-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 3 out of 5 assignments used, quality = 0.99: HA3 GLY 94 + H LEU 96 OK 86 90 100 95 3.7-4.0 3.5/445=63, 2.9/432=51...(6) HA LEU 93 + H LEU 96 OK 80 83 100 96 3.1-3.6 3332/1188=48, 3.6/432=45...(10) HA2 GLY 94 + H LEU 96 OK 76 92 93 90 4.4-4.5 3.5/445=63, 2.9/432=51...(4) HA VAL 104 - H LEU 96 far 0 71 0 - 9.7-9.9 HA LEU 62 - H LEU 96 far 0 98 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 5.16 A increased from 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H LEU 96 OK 100 100 100 100 4.9-5.0 3521=84, 3331/1188=81...(14) Violated in 0 structures by 0.00 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.8-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 7.7-8.1 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 3.4-3.5 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 7.2-7.3 HA ARG 103 - H GLU 99 far 0 68 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 98 + H GLU 99 OK 97 100 100 97 2.7-2.7 3445=66, 1.8/3444=64...(4) HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.5-5.7 QA GLY 128 - H GLU 99 far 0 100 0 - 7.1-16.7 HD2 PRO 126 - H GLU 99 far 0 90 0 - 9.4-13.0 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 2 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.9-4.0 453=100, 454/224=91...(6) H GLY 127 - H GLU 99 far 0 100 0 - 8.5-14.3 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 2.9-3.0 457=93, 3533/1134=47...(11) H GLY 106 - H GLN 101 far 0 78 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 5.45 A increased from 4.85 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + H GLN 101 OK 100 100 100 100 5.3-5.4 1188/1140=76, 462/2.9=75...(12) QD PHE 92 - H LEU 89 far 0 77 0 - 6.1-6.4 QD PHE 92 - H GLN 101 far 0 93 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.42 A increased from 3.53 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 4.2-4.3 3438=92, 3435/454=56...(7) HA LEU 86 + H LEU 89 OK 42 51 100 81 4.5-4.7 3.6/366=45, 3088=43...(4) HA GLU 99 - H GLN 101 far 0 96 0 - 5.1-5.1 HA ARG 103 - H GLN 101 far 0 85 0 - 6.8-6.8 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 = 0.48: HD3 PRO 112 + H LEU 89 OK 48 51 100 95 3.0-3.3 2.3/3811=55, 2.3/3813=37...(9) HA LEU 93 - H GLN 101 far 0 65 0 - 6.0-6.4 HA LEU 84 - H LEU 89 far 0 74 0 - 6.2-6.5 HA ARG 66 - H LEU 89 far 0 64 0 - 7.0-7.5 HA VAL 104 - H GLN 101 far 0 87 0 - 7.2-7.3 HA3 GLY 94 - H GLN 101 far 0 98 0 - 7.2-7.5 HA LEU 62 - H LEU 89 far 0 87 0 - 7.3-7.7 HA LEU 93 - H LEU 89 far 0 51 0 - 8.4-8.8 HA GLU 113 - H LEU 89 far 0 68 0 - 8.7-8.8 HA2 GLY 94 - H GLN 101 far 0 78 0 - 8.7-9.0 HA2 GLY 94 - H LEU 89 far 0 62 0 - 9.1-9.5 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 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 99 4.9-5.1 3168/3.0=85...(5) HD2 ARG 66 - H LEU 89 far 0 97 0 - 8.5-10.2 HA CYS 69 - H LEU 89 far 0 90 0 - 9.4-9.6 Violated in 2 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 6 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.6-3.6 3.6=100 HA PRO 112 - H LEU 89 far 0 62 0 - 5.0-5.1 HA PHE 92 - H LEU 89 far 0 83 0 - 7.0-7.2 HB3 SER 111 - H LEU 89 far 0 84 0 - 7.4-7.8 HA GLN 105 - H GLN 101 far 0 63 0 - 8.4-8.6 HA PHE 92 - H GLN 101 far 0 98 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.8-3.9 3.0/1197=76, 656/1194=76...(17) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 5.31 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 98 + HE21 GLN 101 OK 99 100 100 99 5.1-5.3 3436=89, 478/1.7=78, 3438/481=61 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 8.4-8.5 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 9.8-9.9 Violated in 2 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): 1 out of 1 assignment used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 5.3-5.4 475/1.7=94, 3.0/1205=88...(13) Violated in 0 structures by 0.00 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 98 + HE22 GLN 101 OK 94 100 100 94 5.6-5.8 476/1.7=86, 3438/482=55 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 9.5-9.6 Violated in 20 structures by 0.25 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 0 97 0 - 4.4-4.7 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 4.7-6.4 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.9-3.9 1135/1197=76...(16) 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 1 assignment used, quality = 1.00: H GLN 101 + HE22 GLN 101 OK 100 100 100 100 5.5-5.5 481/1.7=96, 1134/4.4=87...(13) Violated in 6 structures by 0.01 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 - H ALA 102 far 0 68 0 - 6.2-6.4 Violated in 20 structures by 2.11 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.8-2.8 2.9=100 HA PRO 98 + H ALA 102 OK 47 83 100 57 3.4-3.6 3437=24, 3438/467=22...(4) HA GLU 99 - H ALA 102 far 0 97 0 - 4.3-4.4 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 3.6-3.6 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 4 assignments used, quality = 0.94: H ARG 103 + H VAL 104 OK 94 97 100 97 2.5-2.6 226=38, 495/637=32...(15) H ILE 100 - H VAL 104 far 0 100 0 - 5.7-5.9 H TRP 72 - H GLU 41 far 0 62 0 - 7.9-9.0 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.0-2.6 491=99, 1233/4.0=50...(8) HE21 GLN 107 - H ARG 108 far 6 73 8 - 4.1-6.5 H SER 111 - H ARG 108 far 0 99 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 2.3-3.1 489/1.7=78, 3588/2.7=62...(13) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 6.7-8.3 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 3 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.7-4.3 488/1.7=75, 3588/2.7=60...(14) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 7.2-9.6 HD2 PRO 126 - HE21 GLN 407 far 0 63 0 - 9.7-71.6 Violated in 1 structures by 0.01 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.85: H GLY 106 + H GLN 107 OK 85 99 100 86 2.4-2.6 4.7=59, 4.6/509=29...(5) H ALA 102 - H GLN 107 far 0 99 0 - 8.5-8.8 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 = 0.95: H ARG 108 + H GLN 107 OK 95 99 100 95 2.0-2.6 487=81, 4.0/1233=43...(8) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.6 4.7=100 HE21 GLN 107 + H GLY 106 OK 60 73 100 82 3.3-5.4 ~503=51, 6.9/490=32...(5) Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.7-2.8 637=100, 3.3/1219=43...(11) H ALA 115 - H GLN 105 far 0 73 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.86: H ARG 103 + H GLN 105 OK 86 87 100 99 3.7-3.9 486/637=73, 3.6/513=54...(8) H ILE 100 - H GLN 105 far 0 95 0 - 7.6-7.8 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 3.5-4.4 1591=92, 1588/2.9=78...(7) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 6.8-7.2 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.34 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 4.9-5.2 496/1.7=90, 1588/2.9=87...(7) HA PRO 98 - HE22 GLN 105 far 0 83 0 - 7.7-8.7 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.5-10.1 Violated in 0 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 3.4-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 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 - 8.2-8.6 Violated in 20 structures by 4.99 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.60: HA GLN 105 + H ARG 108 OK 60 95 100 64 3.1-3.8 3632/4.5=44, 527/491=27 QA GLY 127 - H ARG 408 far 0 85 0 - 6.7-53.5 QA GLY 127 - H ARG 108 far 0 85 0 - 8.9-11.5 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.72: HD2 PRO 109 + H ARG 108 OK 72 78 100 93 2.3-3.0 4.8=53, 1.8/3709=51...(7) 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; 5.06 A increased from 4.76 A): 1 out of 8 assignments used, quality = 0.92: QA GLY 106 + HE22 GLN 107 OK 92 100 100 92 4.3-5.0 ~1232=50, 4.4/504=50...(6) QA GLY 127 - HE22 GLN 407 far 4 87 5 - 4.6-54.2 QA GLY 127 - HE22 GLN 107 far 0 87 0 - 5.7-7.5 HA GLN 105 - HE22 GLN 107 far 0 73 0 - 6.3-6.9 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 6.4-7.2 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 6.5-7.6 QA GLY 121 - HE22 GLN 407 far 0 65 0 - 8.0-48.5 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 8.7-9.9 Violated in 1 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.36 A increased from 5.04 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 4.7-5.2 1424/2.7=97, 5.4=96...(6) HA LEU 122 - HE22 GLN 107 lone 1 76 80 1 5.2-6.4 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 7.9-8.4 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.2-9.8 HA LEU 122 - HE22 GLN 407 far 0 76 0 - 9.8-68.0 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: HD3 PRO 97 - HE21 GLN 107 far 0 71 0 - 9.9-11.6 Violated in 20 structures by 5.16 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.25 A increased from 4.66 A): 3 out of 7 assignments used, quality = 0.99: QA GLY 106 + HE21 GLN 107 OK 98 100 100 99 3.8-5.2 503/1.7=84, 4.4/508=64...(6) HA ALA 115 + HE21 GLN 107 OK 45 83 78 70 5.2-7.5 3937/3915=50, 3942/3920=39 HA GLN 105 + HE21 GLN 107 OK 22 89 33 76 5.2-7.7 ~512=49, 4.9/1240=29...(4) QA GLY 127 - HE21 GLN 107 far 5 97 5 - 4.7-8.2 QA GLY 127 - HE21 GLN 407 far 5 97 5 - 4.7-54.3 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 6.0-8.4 QA GLY 121 - HE21 GLN 407 far 0 83 0 - 7.3-48.7 Violated in 0 structures by 0.00 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.43 A increased from 4.83 A): 2 out of 3 assignments used, quality = 0.96: HA LEU 118 + HE21 GLN 107 OK 87 99 93 95 4.1-6.1 3.0/1239=77, 530/3915=56...(5) HA ARG 103 + HE21 GLN 107 OK 71 100 100 71 4.3-5.5 3570/489=46, 4.4/1240=34...(4) HA LEU 118 - HE21 GLN 407 far 0 99 0 - 9.4-66.0 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 5 assignments used, quality = 0.98: HA GLN 107 + HE21 GLN 107 OK 98 99 100 99 3.5-4.7 1424/2.7=85, 5.4=57...(6) HA LEU 122 - HE21 GLN 107 far 0 76 0 - 5.4-7.6 HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.3-8.8 HA LEU 122 - HE21 GLN 407 far 0 76 0 - 9.0-68.2 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 9.1-10.4 Violated in 1 structures by 0.01 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.98: H GLN 105 + H GLN 107 OK 98 99 100 99 4.0-4.4 3.6/528=74, 3.7/1235=72...(6) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 8.3-10.6 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.50 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.84: H GLN 105 + HE22 GLN 107 OK 84 92 100 91 5.0-5.3 3.6/488=80, 4.6/1243=32...(5) Violated in 0 structures by 0.00 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 3.8-3.9 1594=82, 1587/1216=70...(10) HA GLU 99 - H GLN 105 far 0 97 0 - 8.2-8.5 HA PRO 98 - H GLN 105 far 0 83 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.8-2.8 2.9=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.3-4.6 QA GLY 127 - H GLN 105 far 0 97 0 - 7.9-11.9 QA GLY 127 - H GLN 405 far 0 97 0 - 8.6-51.8 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 - 8.8-9.3 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 4.0-4.1 738/637=66, 3597/1219=53...(7) HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.3-6.0 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 99 3.8-4.5 460/2.9=78, 520/1.7=66...(7) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.4-7.9 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 9.1-10.3 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 9.3-10.5 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.7-10.7 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 - 9.0-11.4 Violated in 20 structures by 5.03 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.7-4.6 460/2.9=94, 517/1.7=90...(7) HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.5-8.1 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.4-9.9 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 8.5-9.3 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 8.7-10.0 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.89: HA LEU 93 + HE22 GLN 105 OK 89 97 100 91 3.7-5.4 881/1231=73, 4.0/1230=56...(4) HA2 GLY 94 - HE22 GLN 105 far 0 92 0 - 6.5-8.0 Violated in 0 structures by 0.00 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 102 + H GLY 106 OK 95 98 100 97 4.7-5.1 1587/4.0=77, 513/4.6=63 HA GLU 99 - H GLY 106 far 0 97 0 - 8.9-9.3 HA PRO 98 - H GLY 106 far 0 83 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 406 far 0 100 0 - 7.0-54.1 QA GLY 127 - H GLY 106 far 0 100 0 - 8.0-10.5 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 = 0.71: HA VAL 104 + H GLY 106 OK 71 85 100 84 3.8-4.1 528/490=76, ~3609=23, 489/492=10 QA GLY 128 - H GLY 106 far 0 78 0 - 6.1-13.0 QA GLY 128 - H GLY 406 far 0 78 0 - 9.2-53.1 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.2-4.9 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 - 7.2-7.4 Violated in 20 structures by 3.20 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.96: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.9=100 HA GLN 105 + H GLN 107 OK 75 100 93 81 3.4-4.6 3.6/490=39, 500/491=29...(6) QA GLY 127 - H GLN 407 far 0 100 0 - 5.7-54.1 QA GLY 127 - H GLN 107 far 0 100 0 - 7.4-10.1 QA GLY 121 - H GLN 407 far 0 100 0 - 9.8-48.6 QA GLY 121 - H GLN 107 far 0 100 0 - 9.9-10.6 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 5 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 97 3.1-3.9 2.6/1235=65, 3.6/509=41...(10) QA GLY 128 - H GLN 107 far 0 78 0 - 5.5-13.3 QA GLY 128 - H GLN 407 far 0 78 0 - 8.4-53.1 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.4-10.1 HD2 PRO 126 - H GLN 407 far 0 99 0 - 10.0-71.3 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.91: HD3 PRO 109 + H GLN 107 OK 91 97 100 93 3.8-4.7 4.8/491=60, 3616/3.4=58...(6) Violated in 0 structures by 0.00 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.50 A increased from 5.32 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 103 - H GLN 107 lone 1 87 73 1 5.2-6.2 Violated in 19 structures by 0.51 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.70: H VAL 119 + H LEU 118 OK 70 100 100 70 2.7-2.8 1311/4.1=25, 4.7=23...(6) H VAL 119 - H ARG 123 far 0 46 0 - 6.0-6.7 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 2.7-2.9 599=100, 807/1312=38...(6) Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 2.5-2.6 631=85, 981/1294=50...(14) H GLN 59 - H ALA 117 far 0 85 0 - 6.5-7.0 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 = 0.95: H GLU 114 + H ALA 115 OK 95 100 100 95 2.6-2.7 1277/1282=43...(14) H LEU 118 - H ALA 115 far 0 100 0 - 5.2-5.3 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 = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 99 2.5-2.6 536=86, 564/534=38...(15) H GLY 110 - H GLU 114 far 0 100 0 - 6.3-6.5 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 2.5-2.6 535=99, 534/564=43...(15) H LEU 118 - H GLU 113 far 0 100 0 - 8.5-8.6 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.98: H GLY 110 + H SER 111 OK 98 100 100 98 2.6-2.7 538=81, 3.6/553=33...(13) H GLU 113 - H SER 111 far 0 99 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.6-2.7 537=99, 553/3.6=38...(13) H GLN 107 - H GLY 110 far 0 92 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 - H GLY 110 far 0 100 0 - 6.3-6.5 H LEU 118 - H GLY 110 far 0 98 0 - 8.5-9.0 Violated in 20 structures by 1.17 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.48 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.94: H ALA 115 + H GLY 110 OK 94 95 100 100 5.1-5.4 566/537=84, 1283/4.3=77...(12) H GLN 91 - H GLY 110 far 0 90 0 - 9.9-10.6 Violated in 1 structures by 0.00 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.25 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 3.9-4.1 563=100, 3858/1260=74...(9) H LEU 118 - H SER 111 far 0 100 0 - 8.1-8.4 Violated in 0 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 3.5-3.7 566=100, 1282/1260=75...(13) H GLN 91 - H SER 111 far 0 73 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.8-4.1 564=100, 534/535=83...(14) H GLN 91 - H GLU 113 far 0 73 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.6-4.7 634=95, 565/564=76...(12) H LEU 89 - H GLU 113 far 0 100 0 - 6.5-6.7 H GLN 59 - H GLU 113 far 0 85 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + H GLU 113 OK 99 100 100 99 4.2-4.3 3.0/550=74, 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): 2 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.9-2.9 3.0=100 HD3 PRO 112 + H GLU 113 OK 93 100 100 93 3.8-3.8 1.8/549=57, 2.3/3814=31...(9) HA LEU 62 - H GLU 113 far 0 83 0 - 7.2-7.5 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.6-7.8 HA ARG 66 - H GLU 113 far 0 100 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 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 OK 89 92 100 97 4.0-4.1 1.8/550=72, 3.0/545=46...(7) HA GLN 59 - H GLU 113 far 0 76 0 - 7.1-7.7 HA PHE 92 - H GLU 113 far 0 93 0 - 9.0-9.3 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 = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 98 2.6-2.7 2.3/3814=44...(10) HA ALA 63 - H GLU 113 far 0 71 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.96: HB2 SER 111 + H GLU 113 OK 96 100 100 96 2.3-3.8 3736=69, 3.0/545=48...(6) 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 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.11 A increased from 3.87 A): 1 out of 1 assignment used, quality = 0.96: HA PRO 109 + H SER 111 OK 96 97 100 100 3.9-4.0 2.3/1261=74, 3.6/537=65...(11) Violated in 0 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 3.4-3.9 4.1=91, 1.8/557=77...(5) HA ARG 108 - H SER 111 far 0 100 0 - 6.1-6.3 HA GLN 107 - H SER 111 far 0 90 0 - 9.5-9.9 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 2 assignments used, quality = 0.00: HA GLU 114 - H SER 111 far 0 100 0 - 5.6-5.8 HA GLU 85 - H SER 111 far 0 98 0 - 8.1-8.6 Violated in 20 structures by 1.49 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.7-2.9 4.1=86, 1.8/554=73...(8) HA PRO 112 - H SER 111 far 0 93 0 - 5.0-5.0 HA GLN 105 - H SER 111 far 0 83 0 - 7.9-8.7 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 4 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.2 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.9-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 7.0-7.1 HA VAL 104 - H SER 111 far 0 85 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.89: HA SER 111 + H GLY 110 OK 89 90 100 99 4.8-5.0 2.9/537=96, ~3722=48...(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 1 assignment used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.3 2.9=100 HA ARG 108 - H GLY 110 lone 8 85 100 10 3.5-3.8 1276/1256=9 HB2 SER 111 - H GLY 110 far 0 95 0 - 6.1-6.3 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 - 7.0-7.1 HA VAL 104 - H GLY 110 far 0 85 0 - 7.6-8.3 HA GLU 113 - H GLY 110 far 0 87 0 - 9.3-9.5 QA GLY 128 - H GLY 110 far 0 78 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.17 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 3.9-4.1 541=94, 1260/3858=72...(9) 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 3.8-4.1 543=80, 535/534=74...(14) H GLY 110 - H ALA 115 far 0 97 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.5-2.6 630=68, 982/3.1=48...(13) H LEU 89 - H ALA 115 far 0 100 0 - 8.2-8.4 H GLN 59 - H ALA 115 far 0 85 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.5-3.7 542=86, 1260/1282=71...(13) H GLN 107 - H ALA 115 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.58 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 4.4-4.6 3.5/534=83, 3.0/564=72...(9) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.9-6.0 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.5-6.7 HA VAL 104 - H ALA 115 far 0 100 0 - 7.4-7.7 HA LEU 62 - H ALA 115 far 0 83 0 - 9.0-9.5 Violated in 1 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 3.5-3.5 3.6=100 HA GLU 85 - H ALA 115 far 0 90 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.8 3.0=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.1-5.2 HA LEU 89 - H ALA 115 far 0 93 0 - 5.8-6.2 QA GLY 121 - H ALA 415 far 0 65 0 - 7.9-42.6 HA GLN 59 - H ALA 115 far 0 99 0 - 7.9-8.4 HA GLN 105 - H ALA 115 far 0 73 0 - 8.2-9.2 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 2 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.8 2.9=100 HA GLU 85 - H GLU 114 far 0 73 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.6 3.5=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.5-5.6 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.4-6.7 HA LEU 62 - H GLU 114 far 0 95 0 - 9.2-9.6 HA VAL 104 - H GLU 114 far 0 100 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.8-4.9 2.9/563=84, 545/535=73...(6) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.70 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 4.5-4.8 2.3/1283=94, 2.3/3704=77...(12) Violated in 1 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 = 0.72: H LEU 118 + H ALA 117 OK 72 100 100 72 2.5-2.7 1694/1695=43, 4.6=19...(7) H GLU 114 - H ALA 117 far 0 98 0 - 5.0-5.1 Violated in 2 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 5.05 A increased from 4.25 A): 1 out of 5 assignments used, quality = 0.70: HA GLU 113 + H ALA 117 OK 70 71 100 99 4.8-5.0 1623/1294=91, 975/533=71...(4) HA VAL 104 - H ALA 117 far 0 68 0 - 7.3-8.1 HD3 PRO 58 - H ALA 117 far 0 99 0 - 7.6-7.7 QA GLY 128 - H ALA 117 far 0 92 0 - 8.6-15.6 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 71 73 100 96 3.8-4.0 3.6/533=58, 2.1/1295=48...(10) HA LEU 89 - H ALA 117 far 0 76 0 - 9.2-9.5 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 3 assignments used, quality = 0.63: HA GLU 114 + H ALA 117 OK 63 73 100 86 3.5-3.6 2.5/1292=41, 3874/533=33...(6) HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.6-7.8 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.8-9.0 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 2 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA2 GLY 57 - H ALA 117 far 0 81 0 - 9.8-10.0 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.82: H ARG 44 + H ALA 42 OK 82 87 100 94 4.1-4.3 160/3.6=67, 121/4.4=58...(6) Violated in 0 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.8 3.0=100 HA2 GLY 39 + H ALA 42 OK 51 97 98 54 3.2-3.4 1504/3.0=31, ~1510=20...(4) HA ALA 43 - H ALA 42 far 0 100 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.4-4.8 3973/1312=86, 2.2/627=75...(10) Violated in 0 structures by 0.00 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.05 A increased from 3.60 A): 2 out of 6 assignments used, quality = 0.97: HA ALA 115 + H VAL 119 OK 87 99 100 88 3.8-4.2 586/531=67, 3942/1313=30...(5) HA ALA 116 + H VAL 119 OK 77 87 100 89 3.7-3.9 3883/3969=36...(7) QA GLY 127 - H VAL 419 far 0 71 0 - 7.9-50.4 QA GLY 127 - H VAL 119 far 0 71 0 - 8.2-10.2 HA GLN 59 - H VAL 119 far 0 95 0 - 8.2-8.8 QA GLY 106 - H VAL 119 far 0 98 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA ARG 103 - H VAL 119 far 0 71 0 - 8.4-9.0 HA LEU 118 - H VAL 419 far 0 92 0 - 8.6-61.6 HA2 GLY 57 - H VAL 119 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.98: HA ALA 115 + H LEU 118 OK 98 99 100 99 3.4-3.6 3895=81, 3942/3921=52...(7) HA ALA 116 - H LEU 118 far 0 87 0 - 4.6-4.9 QA GLY 127 - H ARG 123 far 0 27 0 - 5.7-8.8 QA GLY 127 - H LEU 418 far 0 71 0 - 7.1-51.3 QA GLY 127 - H LEU 118 far 0 71 0 - 8.0-10.3 HA GLN 59 - H LEU 118 far 0 95 0 - 8.6-9.0 HA ALA 116 - H ARG 123 far 0 35 0 - 8.6-9.3 QA GLY 127 - H ARG 423 far 0 27 0 - 9.0-52.6 QA GLY 106 - H LEU 118 far 0 98 0 - 9.2-9.9 HA ALA 115 - H ARG 123 far 0 45 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.4 3.6=100 HA PRO 126 - H GLY 427 far 0 99 0 - 6.7-73.2 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 6 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 127 - H GLY 427 far 5 97 5 - 2.8-57.6 QA GLY 121 - H GLY 127 lone 0 100 30 1 4.1-9.3 QA GLY 106 - H GLY 127 far 0 65 0 - 6.4-9.7 QA GLY 121 - H GLY 427 far 0 100 0 - 7.5-51.9 QA GLY 106 - H GLY 427 far 0 65 0 - 8.8-53.9 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 98 1.7-2.3 3.0/605=72, 590=68...(6) 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 1.7-2.3 589=99, 605/3.0=85...(6) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.94: H ARG 123 + H ARG 124 OK 94 96 100 98 2.7-3.2 609=95, 4048/4.0=44...(6) H LEU 118 - H ARG 424 far 0 89 0 - 7.8-64.3 H GLU 114 - H ARG 424 far 0 95 0 - 9.4-59.6 Violated in 0 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.3-2.3 617=82, 1318/1324=33...(10) H VAL 104 - H LEU 122 far 0 100 0 - 6.7-7.6 H GLY 121 - H LEU 422 far 0 100 0 - 7.1-64.3 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 3 assignments used, quality = 0.92: H ARG 123 + H LEU 122 OK 92 96 100 96 2.3-2.6 603=75, 3985/3.0=34...(8) H LEU 118 - H LEU 122 far 0 89 0 - 5.8-6.1 H LEU 118 - H LEU 422 far 0 89 0 - 7.2-62.3 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.7-4.1 597/592=82, 3.6/616=69...(7) H ASP 120 - H LEU 422 far 0 100 0 - 8.9-62.1 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 2.4-2.8 597=100, 1494/1493=45...(9) H ASP 120 - H GLY 421 far 0 100 0 - 7.3-60.8 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 4 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.4-2.8 596=79, 1493/1494=39...(9) H GLY 121 - H ASP 420 far 0 100 0 - 7.3-60.8 H VAL 104 - H ASP 120 far 0 100 0 - 7.9-8.5 H ALA 115 - H ASP 120 far 0 73 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: H VAL 119 + H ASP 120 OK 98 100 100 98 2.7-2.9 532=91, 3969/807=35...(6) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.4 3.6=100 HD2 PRO 97 - H ALA 55 far 0 83 0 - 7.8-8.2 HD3 PRO 58 - H ALA 55 far 0 76 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.99: H LEU 122 + H ARG 123 OK 99 100 100 100 2.3-2.6 593=96, 3.0/3985=48...(8) HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.6-6.6 H LEU 122 - H LEU 118 far 0 46 0 - 5.8-6.1 H LEU 122 - H LEU 418 far 0 46 0 - 7.2-62.3 HE21 GLN 59 - H ARG 123 far 0 60 0 - 8.3-9.7 HE21 GLN 59 - H ARG 423 far 0 60 0 - 9.9-60.1 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 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.86: HA ARG 124 + H GLU 125 OK 86 97 100 89 2.2-3.2 3.6=67, 3.0/589=38...(4) Violated in 1 structures by 0.01 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.0-3.8 4.8=96, 4083/3.0=75...(8) HA VAL 104 - H GLU 125 far 0 100 0 - 9.6-10.6 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 = 0.95: HA ARG 123 + H ARG 124 OK 85 93 100 92 2.8-3.5 3.6=81, 2.9/609=48...(5) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.96: H ARG 124 + H ARG 123 OK 96 99 100 97 2.7-3.2 591=90, 4.0/4048=42...(6) H ARG 108 - H LEU 118 far 0 43 0 - 7.8-8.7 H ARG 124 - H LEU 418 far 0 45 0 - 7.8-64.3 Violated in 0 structures by 0.00 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.95: HA ASP 120 + H ARG 123 OK 95 99 100 96 3.7-4.2 4031/4048=52, 614/593=49...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 6.5-7.5 HA ASP 120 - H LEU 118 far 0 45 0 - 6.9-7.0 HA GLU 125 - H LEU 418 far 0 34 0 - 8.4-67.9 HA ASP 120 - H LEU 418 far 0 45 0 - 8.8-58.8 Violated in 1 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 8 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 2.9=100 HA LEU 122 + H ARG 123 OK 90 100 100 90 3.2-3.4 3985=58, 3.0/593=44...(7) HA LEU 122 - H LEU 418 far 0 46 0 - 7.1-64.7 HA LEU 122 - H LEU 118 far 0 46 0 - 7.8-8.4 HA GLN 107 - H LEU 118 far 0 37 0 - 7.8-8.1 HA ARG 108 - H LEU 118 far 0 46 0 - 9.1-9.5 HB2 SER 111 - H LEU 118 far 0 46 0 - 9.1-10.9 HA ARG 123 - H LEU 118 far 0 38 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.87 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 4.1-4.7 2.6/4048=93, 2.5/3565=85...(11) QD ARG 123 - H LEU 118 far 0 45 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.6-5.2 HA LEU 122 - H LEU 422 far 0 99 0 - 9.4-68.2 HA GLN 107 - H LEU 122 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.68 A increased from 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 4.0-4.6 3.6/592=81, 3.0/594=68...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.8-2.9 2.9=100 QA GLY 121 - H LEU 422 far 0 96 0 - 5.5-48.3 QA GLY 127 - H LEU 122 far 0 100 0 - 6.2-7.6 QA GLY 127 - H LEU 422 far 0 100 0 - 7.2-53.1 HA ALA 115 - H LEU 122 far 0 63 0 - 8.0-8.4 QA GLY 106 - H LEU 122 far 0 95 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 99 3.0-3.6 4006/3995=52...(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 4 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.3 592=100, 1324/1318=39...(10) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.3-7.1 H LEU 122 - H GLY 421 far 0 100 0 - 7.1-64.3 HE21 GLN 59 - H GLY 421 far 0 60 0 - 8.2-57.9 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 2 assignments used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.5 3.6=100 HA ASP 120 - H GLY 421 far 0 99 0 - 8.3-62.6 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 = 0.88: HA LEU 118 + H GLY 121 OK 88 99 100 89 3.2-3.5 1857=65, 4004/1318=32...(5) HA LEU 118 - H GLY 421 far 0 99 0 - 5.4-63.7 HA2 GLY 57 - H GLY 121 far 0 99 0 - 9.0-9.6 HA ARG 103 - H GLY 121 far 0 87 0 - 9.9-10.5 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 6 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 QA GLY 121 - H GLY 421 far 0 83 0 - 4.2-47.2 QA GLY 127 - H GLY 121 far 0 97 0 - 7.1-8.5 HA ALA 115 - H GLY 121 far 0 83 0 - 7.5-8.1 QA GLY 127 - H GLY 421 far 0 97 0 - 7.9-52.2 HA GLN 59 - H GLY 121 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + H GLY 121 OK 99 100 100 100 3.9-4.3 3.6/597=76, 616/592=74...(8) HA VAL 119 - H GLY 421 far 0 100 0 - 9.5-61.6 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 2 assignments used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 HA ASP 120 - H ASP 420 far 0 99 0 - 9.4-60.4 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; 4.55 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.95: HA ALA 116 + H ASP 120 OK 95 100 100 95 4.1-4.4 1759/806=59...(7) HA ALA 115 - H ASP 120 far 0 89 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.79 A increased from 3.57 A): 1 out of 2 assignments used, quality = 0.67: HA ALA 117 + H ASP 120 OK 67 87 100 77 3.6-3.8 3900/1496=47...(4) HA ALA 117 - H ASP 420 far 0 87 0 - 7.6-57.9 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 5.3-5.5 3.0/599=99, 1761/3979=72 Violated in 0 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 5 assignments used, quality = 0.71: HZ PHE 92 + H VAL 119 OK 71 71 100 100 4.3-4.9 3972/1312=85, 2.2/582=76...(10) HE22 GLN 107 - H VAL 119 far 11 89 13 - 5.3-6.4 HE22 GLN 59 - H VAL 119 far 0 100 0 - 5.7-6.8 QD PHE 92 - H VAL 119 far 0 100 0 - 6.7-7.0 H LEU 96 - H VAL 119 far 0 87 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 2 out of 4 assignments used, quality = 1.00: HZ PHE 92 + H ASP 120 OK 100 100 100 100 4.9-5.4 181/806=84, 174/807=83...(5) HE22 GLN 59 + H ASP 120 OK 33 65 100 50 4.7-5.9 868/625=31, 3892/624=26 HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.2-8.4 HE22 GLN 59 - H ASP 420 far 0 65 0 - 9.6-54.6 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.5-2.6 565=100, 3.1/982=52...(13) H ARG 70 + H LEU 68 OK 28 65 65 65 3.7-4.1 196/3.6=33, 194/4.4=29...(5) H GLY 121 - H ALA 116 far 0 90 0 - 7.8-8.5 H VAL 104 - H ALA 116 far 0 90 0 - 9.3-9.6 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 2 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.5-2.6 533=100, 1294/981=55...(14) H ALA 61 - H ALA 116 far 0 73 0 - 8.4-8.7 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 4.6-4.7 544=100, 564/565=77...(12) H GLY 110 - H ALA 116 far 0 99 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.7-2.8 494=97, 1219/3582=42...(11) H GLY 39 - H GLU 41 far 0 85 0 - 4.7-5.8 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 42 - H GLY 39 far 0 97 0 - 5.4-7.5 HA ALA 43 - H GLY 39 far 0 78 0 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 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; 4.11 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 4.0-4.1 1506/3.0=71, 1501/3.0=68...(13) Violated in 1 structures by 0.00 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.2-2.8 1.8/643=77, 4.3/640=69...(4) HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.6-7.5 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 3.1-4.0 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 4.3-4.4 4.4=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.4-6.5 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 2.6-2.9 2529=80, 2.0/640=77...(6) HB3 PRO 38 + H GLY 39 OK 60 63 100 96 3.5-3.8 4.4=67, 2.9/640=63...(4) HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.1-8.6 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 98 2.4-4.4 1504/3.0=69, 1510/3.0=65...(5) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 5.32 A increased from 4.73 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 72 + H ARG 44 OK 100 100 100 100 4.5-5.2 54=87, 1651/722=74...(7) HZ PHE 47 - H ARG 44 far 0 100 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 - HE ARG 44 far 12 97 13 - 3.7-7.1 HZ PHE 47 - HE ARG 44 far 0 99 0 - 9.5-11.6 Violated in 19 structures by 1.33 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 = 0.35: HA GLU 41 + HE ARG 44 OK 35 100 100 35 2.7-5.2 128/6.9=34 Violated in 2 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 far 5 65 8 - 5.5-9.1 HB2 MET 83 - HE ARG 44 far 0 83 0 - 9.7-13.2 Violated in 20 structures by 2.11 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 4.93 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 3.2-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.90 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.1-3.2 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 5.2-5.4 3.0/397=97, 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 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.8 3.0=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.6-3.0 2.9/664=78, 3551/3.0=66...(10) HB2 PHE 47 - H ARG 46 far 0 81 0 - 5.3-5.6 HB2 PHE 50 - H ARG 46 far 0 99 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.90 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.86: HB3 PHE 47 + H ARG 46 OK 86 89 100 97 4.5-4.8 675/397=79, 3.0/658=56...(6) HB2 CYS 49 - H ARG 46 far 11 60 18 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.8-5.0 3.6/126=84, 1847=76...(6) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.2-6.5 QB PRO 40 - H ARG 46 far 0 100 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 1 assignment used, quality = 0.94: QB ARG 46 + H ARG 46 OK 94 99 100 95 2.1-2.1 3.5=55, 2.9/661=31...(12) Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.96: HB2 LEU 45 + H ARG 46 OK 96 97 100 98 2.3-3.0 1.8/667=57, 1872=50...(8) QB ARG 48 - H ARG 46 far 0 89 0 - 5.0-5.3 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 = 0.92: QG ARG 46 + H ARG 46 OK 85 85 100 100 3.4-3.6 2.1/664=83, 2.1/661=59...(9) HG LEU 45 + H ARG 46 OK 47 95 50 98 3.2-5.0 3.0/665=56, 3.0/667=47...(9) QB ALA 43 - H ARG 46 far 0 85 0 - 4.6-4.7 QG ARG 48 - H ARG 46 far 0 97 0 - 5.4-7.2 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.93 A increased from 3.70 A): 1 out of 1 assignment used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.7-3.8 1.8/665=87, 4.4=70...(8) Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 - H ARG 46 far 0 95 0 - 5.3-5.7 Violated in 20 structures by 1.28 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 3.2-4.5 1952=94, 3.1/665=76...(10) HG LEU 73 - H ARG 46 far 0 65 0 - 10.0-10.8 Violated in 1 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 3 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 3.9-4.5 3.1/665=82, 2.1/669=80...(9) QD1 LEU 87 - H ARG 46 far 0 89 0 - 8.3-9.8 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.2-10.8 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 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.5-3.5 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.94: HA LEU 45 + H PHE 47 OK 94 97 100 97 4.1-4.3 3.6/397=87, 1958/132=66...(4) HA ARG 66 - H PHE 47 far 0 68 0 - 9.7-10.1 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 2.9-3.0 4.0=73, 1.8/675=71...(9) HB2 PHE 50 - H PHE 47 far 0 65 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.2-2.3 4.0=77, 1.8/674=75...(12) HB2 CYS 49 - H PHE 47 far 0 60 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.70: HA ARG 44 + H PHE 47 OK 70 76 100 93 3.6-4.0 745/132=48, 1846=42...(7) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.8-6.1 QB PRO 40 - H PHE 47 far 0 83 0 - 8.9-9.5 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 = 0.88: QB ARG 46 + H PHE 47 OK 88 93 100 95 2.7-2.9 4.0=71, 3.5/397=52...(7) HB2 LEU 65 - H PHE 47 far 0 99 0 - 9.6-10.2 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): 3 out of 6 assignments used, quality = 0.98: QB ALA 43 + H PHE 47 OK 87 96 100 91 4.1-4.4 1627/677=56, 1653/397=42...(6) QG ARG 46 + H PHE 47 OK 68 68 100 99 4.5-4.6 2.1/677=89, 4.7=78...(4) QG ARG 48 + H PHE 47 OK 56 100 70 80 4.1-6.2 747/132=57, 1987/131=38...(4) HG LEU 45 - H PHE 47 far 0 99 0 - 5.0-7.1 QB ALA 95 - H PHE 47 far 0 98 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 - H PHE 47 far 0 97 0 - 7.9-8.5 Violated in 20 structures by 3.44 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.94: HA ALA 42 + H LEU 45 OK 84 90 100 94 3.5-4.0 1583/685=54, 1581/688=52...(7) HA ALA 43 + H LEU 45 OK 58 100 65 90 4.1-4.6 3.6/124=54, 1584/684=41...(5) HA2 GLY 39 - H LEU 45 far 0 85 0 - 7.7-8.5 HA LEU 68 - H LEU 45 far 0 73 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.87: QD ARG 46 + H LEU 45 OK 87 90 100 96 4.4-4.8 2.9/684=80, 661/126=68...(5) HA LEU 73 - H LEU 45 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 5.0-5.7 QB PRO 40 - H LEU 45 far 0 100 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.34 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.92: QB ARG 46 + H LEU 45 OK 92 99 100 93 4.2-4.3 664/126=80, 2.9/682=52 Violated in 3 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 = 0.96: HB2 LEU 45 + H LEU 45 OK 96 97 100 99 2.3-3.4 3.7=73, 665/126=44...(12) QB ARG 48 - H LEU 45 far 0 89 0 - 4.6-5.1 Violated in 1 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.84 A increased from 3.23 A): 1 out of 4 assignments used, quality = 0.94: HG LEU 45 + H LEU 45 OK 94 95 100 100 1.9-3.9 1949=87, 2.1/688=71...(12) QB ALA 43 - H LEU 45 far 13 85 15 - 4.3-4.8 QG ARG 48 - H LEU 45 far 0 97 0 - 4.5-6.9 QG ARG 46 - H LEU 45 far 0 85 0 - 5.6-5.8 Violated in 4 structures by 0.03 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.72 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.1-3.6 3.7=100 QB ALA 42 - H LEU 45 far 0 63 0 - 4.5-5.0 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.9-3.9 1950=71, 2.1/686=67...(11) Violated in 2 structures by 0.02 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 1.8-4.2 2.1/688=73, 2.1/686=71...(11) QD1 LEU 87 - H LEU 45 far 0 89 0 - 7.6-9.4 Violated in 2 structures by 0.03 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.91: HG3 ARG 44 + H LEU 45 OK 91 100 100 91 4.3-4.8 1.8/1850=76, 707/124=61 Violated in 0 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 72 + H ALA 43 OK 99 99 100 100 4.2-4.7 1632/1654=94, 3.0/695=75...(8) Violated in 0 structures by 0.00 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.87: QD ARG 46 + H ALA 43 OK 87 90 100 97 3.9-4.8 ~1584=57, ~1627=52...(6) HA LEU 73 - H ALA 43 far 0 100 0 - 8.5-8.9 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.64: HB3 TRP 72 + H ALA 43 OK 64 65 100 97 3.4-3.8 3.0/693=56, 2633/1654=47...(8) HA ARG 44 - H ALA 43 far 10 100 10 - 5.1-5.4 QB PRO 40 - H ALA 43 far 5 100 5 - 5.1-5.5 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 - 7.8-8.5 Violated in 20 structures by 3.14 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.1-2.2 1654=99, 716/121=37...(7) HG LEU 45 - H ALA 43 far 0 99 0 - 4.8-7.7 QG ARG 74 - H ALA 43 far 0 78 0 - 7.3-8.0 QG ARG 48 - H ALA 43 far 0 97 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.72: QB ALA 42 + H ALA 43 OK 72 83 100 86 2.4-2.7 3.7=60, 700/4.4=30...(5) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.8 3.0=100 HA ALA 42 + H ALA 43 OK 84 90 100 93 3.5-3.6 3.6=75, 2.1/698=66...(4) HA2 GLY 39 - H ALA 43 far 0 85 0 - 4.5-4.9 HA LEU 68 - H ALA 43 far 0 73 0 - 7.7-8.2 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 = 0.84: QB ALA 42 + H ALA 42 OK 84 95 100 88 2.0-2.2 3.0=80, 698/4.4=21...(5) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.73: HB3 GLU 41 + H ALA 42 OK 73 100 100 73 3.0-3.7 4.5=50, 733/4.6=33, ~1585=18 QB ARG 48 - H ALA 42 far 0 89 0 - 9.0-9.7 Violated in 5 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.46 A increased from 5.14 A): 2 out of 3 assignments used, quality = 0.75: HB3 TRP 72 + H ALA 42 OK 68 93 100 73 5.2-6.0 695/4.4=58, 703/579=34 QB PRO 40 + H ALA 42 OK 22 95 100 23 5.0-5.2 1511/580=22 HA ARG 44 - H ALA 42 far 0 90 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.96: HB3 TRP 72 + H ARG 44 OK 87 99 100 87 2.3-2.8 2633/722=45, 3.9/647=30...(10) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.8 3.0=100 QB PRO 40 - H ARG 44 far 0 81 0 - 4.8-5.5 QB TYR 52 - H GLU 54 far 0 47 0 - 5.0-5.1 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 = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 4.7-5.5 1.8/706=95, 4.0/710=83...(8) QD ARG 74 - H ARG 44 far 0 98 0 - 6.9-7.9 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.8-12.0 Violated in 1 structures by 0.01 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 3.9-4.8 4.0/710=67, 3.0/709=64...(9) HB2 CYS 69 - H ARG 44 far 0 71 0 - 7.2-8.2 HB3 ASP 37 - H ARG 44 far 0 95 0 - 10.0-11.2 Violated in 2 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 2.6-4.4 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 4 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.6 4.1=91, 1.8/710=81...(10) QD1 LEU 73 - H ARG 44 far 0 92 0 - 5.8-7.6 QD2 LEU 62 - H GLU 54 far 0 77 0 - 9.9-10.6 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 2.6-4.7 5.0=85, 3.0/710=83...(10) QD2 LEU 65 - H ARG 44 far 0 68 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.5-3.6 4.1=75, 1.8/708=67...(8) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.7 2.9=100 HD2 PRO 97 - H GLU 54 far 0 98 0 - 5.0-5.4 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.9-7.2 HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.9-8.2 HA ARG 48 - H ARG 44 far 0 80 0 - 8.3-8.6 HD3 PRO 98 - H GLU 54 far 0 99 0 - 8.8-9.4 QA GLY 128 - H GLU 54 far 0 97 0 - 9.3-18.6 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): 2 out of 4 assignments used, quality = 0.90: QD ARG 46 + H ARG 44 OK 73 81 100 90 5.1-5.8 661/127=46, 682/124=44...(5) HB2 PHE 47 + H ARG 44 OK 64 72 100 89 5.6-6.0 1810/3.0=69, ~1809=59 HD3 PRO 97 - H GLU 54 far 2 76 3 - 6.1-6.5 HA LEU 73 - H ARG 44 far 0 53 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 3.4=100 HB3 PRO 97 - H GLU 54 far 0 83 0 - 6.4-6.9 HG LEU 68 - H ARG 44 far 0 51 0 - 7.0-10.1 HB3 GLU 60 - H GLU 54 far 0 97 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.73 A increased from 3.51 A): 1 out of 3 assignments used, quality = 0.79: HB2 ARG 44 + H ARG 44 OK 79 81 100 97 2.5-3.6 4.1=76, 1.8/708=44...(8) HB3 LEU 68 - H ARG 44 far 0 65 0 - 6.9-7.5 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 6 assignments used, quality = 0.80: QB ALA 43 + H ARG 44 OK 80 82 100 97 2.4-2.7 1655=85, 1654/121=49...(8) HG LEU 45 - H ARG 44 far 0 79 0 - 4.1-6.5 QG ARG 48 - H ARG 44 far 0 76 0 - 5.5-8.2 QB ALA 95 - H GLU 54 far 0 100 0 - 7.1-7.4 QG ARG 74 - H ARG 44 far 0 60 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.45 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.95: HA GLU 53 + H GLU 54 OK 95 100 100 95 2.2-2.2 3.6=88, 3.0/2097=19...(7) HA3 GLY 39 - H ARG 44 far 0 53 0 - 6.5-7.6 HA2 GLY 57 - H GLU 54 far 0 65 0 - 7.2-7.3 HA THR 56 - H GLU 54 far 0 87 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.7 2.9=100 HD2 PRO 97 - H GLU 54 far 0 69 0 - 5.0-5.4 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.9-7.2 HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.9-8.2 HA ARG 48 - H ARG 44 far 0 100 0 - 8.3-8.6 HD3 PRO 98 - H GLU 54 far 0 82 0 - 8.8-9.4 QA GLY 128 - H GLU 54 far 0 81 0 - 9.3-18.6 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.99: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 86 100 95 91 4.2-4.9 3.6/121=58, 3.0/579=49...(6) HA LEU 96 - H GLU 54 far 0 80 0 - 6.4-6.7 HA2 GLY 39 - H ARG 44 far 0 100 0 - 6.6-6.9 HA LEU 68 - H ARG 44 far 0 99 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.2-2.2 3.6=97, 3.0/1343=26...(7) HA THR 56 - H GLU 54 far 0 81 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.7 1655=97, 1654/121=50...(8) HG LEU 45 - H ARG 44 far 7 99 8 - 4.1-6.5 QG ARG 48 - H ARG 44 far 0 97 0 - 5.5-8.2 QB ALA 95 - H GLU 54 far 0 81 0 - 7.1-7.4 QG ARG 74 - H ARG 44 far 0 81 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100 HD2 PRO 97 - H VAL 104 far 0 90 0 - 8.4-8.6 HD2 PRO 126 - H VAL 104 far 0 83 0 - 8.7-10.6 HA3 GLY 94 - H VAL 104 far 0 93 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.6-3.9 3591/3582=79...(10) 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 = 0.97: QQG VAL 104 + H VAL 104 OK 94 97 100 96 1.8-2.2 3.3=60, 1.9/728=60...(10) QD1 LEU 122 + H VAL 104 OK 57 95 100 60 2.2-2.9 3994/486=19...(8) QD2 LEU 122 - H VAL 104 poor 10 93 28 40 3.0-4.3 4008/3561=16, 3556/4.7=9...(7) QG2 ILE 100 - H VAL 104 far 0 87 0 - 3.4-3.7 QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.1-5.5 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 3 assignments used, quality = 0.46: QB ALA 42 + H GLU 41 OK 46 85 100 55 4.0-4.1 700/4.6=55 HB3 LEU 118 - H VAL 104 far 6 83 8 - 4.8-5.3 QB ALA 102 - H VAL 104 far 0 100 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 5 assignments used, quality = 0.87: HB VAL 104 + H VAL 104 OK 87 100 95 91 2.4-3.6 1.9/3582=53, 3576=50...(9) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.6-5.7 HB3 PRO 126 - H VAL 104 far 0 90 0 - 6.1-8.3 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.8-8.5 QB ARG 123 - H VAL 104 far 0 99 0 - 8.9-9.8 Violated in 1 structures by 0.04 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 4.5-4.7 3561=89, 3552/3.6=71...(9) HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.6-6.8 QD ARG 46 - H GLU 41 far 0 85 0 - 7.1-8.0 HA LEU 73 - H GLU 41 far 0 100 0 - 8.2-9.3 Violated in 2 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.1-3.3 4.0=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 4.8-5.8 HA ARG 44 - H GLU 41 far 0 87 0 - 7.0-7.6 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 3.5-3.6 1.8/736=91, 3.9=88...(5) HG2 ARG 103 - H VAL 104 far 0 54 0 - 4.8-4.9 HB ILE 100 - H VAL 104 far 0 83 0 - 5.1-5.3 HG2 ARG 123 - H VAL 104 far 0 75 0 - 8.8-10.0 QB ARG 48 - H GLU 41 far 0 71 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.55 A increased from 3.34 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLU 41 + H GLU 41 OK 97 100 100 97 1.9-3.5 1.8/735=73, 26/736=68...(4) QB GLN 107 - H VAL 104 far 0 62 0 - 4.8-5.8 HB2 PRO 126 - H VAL 104 far 0 82 0 - 6.2-7.1 QG GLU 99 - H VAL 104 far 0 68 0 - 6.2-7.2 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 2 assignments used, quality = 0.97: HG3 GLU 41 + H GLU 41 OK 97 100 100 97 1.9-3.2 1.8/734=72, 3.0/736=64...(4) HG3 PRO 58 - H VAL 104 far 0 85 0 - 9.3-11.7 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 9 assignments used, quality = 0.89: HB2 GLU 41 + H GLU 41 OK 89 100 100 89 2.7-3.0 1.8/733=47, 3.9=45...(4) HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.8-6.1 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.8-5.9 QG PRO 126 - H VAL 104 far 0 76 0 - 6.3-8.2 QG PRO 38 - H GLU 41 far 0 98 0 - 6.5-6.8 HB3 PRO 38 - H GLU 41 far 0 71 0 - 6.8-7.2 QB GLU 99 - H VAL 104 far 0 81 0 - 6.9-7.3 HB3 PRO 58 - H VAL 104 far 0 64 0 - 9.5-10.2 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.64: HA ILE 100 + H VAL 104 OK 64 79 100 82 3.6-3.9 3.2/1676=46, 3455/4.7=36...(6) HA ALA 43 - H GLU 41 far 0 68 0 - 6.8-7.1 Violated in 4 structures by 0.01 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 99 3.5-3.7 3526=69, 3598/728=56...(10) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.2-7.7 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 3.6-3.6 3.6=100 HA GLU 99 - H VAL 104 far 0 65 0 - 6.7-7.0 HA LEU 118 - H VAL 104 far 0 93 0 - 7.3-7.8 HA PRO 98 - H VAL 104 far 0 89 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.71: HA PRO 40 + H ALA 43 OK 71 89 100 80 3.8-4.1 1631/1654=77, 10/695=12 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 1 assignment used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.9-2.9 3.0=100 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 4.0-4.2 4.6=81, 1.8/743=76...(6) HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.8-6.0 QD ARG 46 - H ARG 48 far 0 78 0 - 6.1-6.4 Violated in 0 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 2.7-3.1 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; 4.50 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 3.4-4.4 2.1/747=84, 1173/3.0=76...(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 3 assignments used, quality = 0.75: HA ARG 44 + H ARG 48 OK 75 87 100 86 3.9-4.5 676/132=59, 1810/742=44 HB3 TRP 72 - H ARG 48 far 0 96 0 - 7.1-7.7 QB PRO 40 - H ARG 48 far 0 92 0 - 9.8-10.7 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 2.1-2.4 3.4=100 HG LEU 87 - H ARG 48 far 0 93 0 - 6.9-9.4 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 99 2.4-4.1 4.4=79, 2.1/744=60...(9) HG LEU 45 - H ARG 48 far 0 98 0 - 5.1-6.8 QG ARG 46 - H ARG 48 far 0 76 0 - 5.7-6.1 QB ALA 43 - H ARG 48 far 0 92 0 - 5.8-6.1 QB ALA 95 - H ARG 48 far 0 96 0 - 7.5-7.8 Violated in 2 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.19 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 4.6-4.9 1954=100, 764/1958=81 QD1 LEU 87 - H ARG 48 far 0 98 0 - 6.0-7.6 QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.8-8.0 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.8-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.3-6.7 QD ARG 46 - H LEU 73 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 4.22 A increased from 3.75 A): 1 out of 4 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 3.9-4.0 2641=97, 1.8/2646=72...(7) QB PRO 40 - H LEU 73 far 0 63 0 - 5.6-6.4 HD3 ARG 78 - H LEU 73 far 0 99 0 - 8.6-10.8 HB2 ASP 37 - H LEU 73 far 0 63 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.44 A increased from 4.58 A): 1 out of 5 assignments used, quality = 0.88: QB GLN 71 + H LEU 73 OK 88 100 100 88 5.1-5.2 2341/315=88 HG3 MET 83 - H LEU 73 far 0 95 0 - 6.5-7.3 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.7-8.6 HG3 PRO 40 - H LEU 73 far 0 68 0 - 8.5-9.4 QB GLU 67 - H LEU 73 far 0 92 0 - 9.0-9.2 Violated in 0 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 3.4-3.6 4.0=73, 1.8/753=71...(18) ?HB3 LEU 73 + H LEU 73 OK 84 92 100 91 2.2-3.1 1907=37, 1920/1928=32...(8) HG3 GLN 91 - H LEU 73 far 0 73 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.2-3.1 1906=78, 2649/3.0=73...(10) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 73 + H LEU 73 OK 100 100 100 100 1.5-3.1 2.1/1928=60, 1936=54...(20) ?HB3 LEU 73 + H LEU 73 OK 66 98 100 67 2.2-3.1 236/3.0=28, 1931/1789=21...(7) QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 2.0-2.9 1928=98, 2.1/1789=60...(17) ?HB3 LEU 73 - H LEU 73 poor 18 38 100 48 2.2-3.1 1777/1789=14, 237/3.0=14...(6) HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.6-8.0 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.78 A increased from 4.50 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 50 + H CYS 49 OK 97 100 100 97 4.6-4.8 3.0/141=90, 3.0/2026=52 Violated in 2 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 3.4-3.7 2003/761=43, 2002/760=39 HA PHE 92 - H CYS 49 far 0 99 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.70: HA LEU 45 + H CYS 49 OK 70 98 100 72 4.2-4.5 1958/138=60, 748/4.6=19 HA2 GLY 94 - H CYS 49 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 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 2.7-3.6 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 2.3-2.6 1.8/760=65, 4.1=58...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 8.4-9.3 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 3.0-3.3 3.8=100 HG LEU 87 - H CYS 49 far 0 100 0 - 9.0-11.4 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 4.2-4.5 4.6=99, 747/138=67...(4) HG LEU 45 - H CYS 49 far 2 98 3 - 4.8-7.4 QG ARG 46 - H CYS 49 far 2 76 3 - 5.1-5.4 QB ALA 95 - H CYS 49 far 0 96 0 - 6.3-6.7 QB ALA 43 - H CYS 49 far 0 92 0 - 7.2-7.6 Violated in 2 structures by 0.01 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 - 7.0-8.0 HB2 LEU 65 - H LEU 93 far 0 85 0 - 7.4-7.9 HB3 GLN 101 - H LEU 93 far 0 92 0 - 8.6-8.8 HB2 PRO 109 - H LEU 93 far 0 71 0 - 8.6-9.2 Violated in 20 structures by 3.32 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 93 + H LEU 93 OK 99 100 100 100 3.3-3.6 3282=84, 3.2/767=55...(12) HB3 LEU 65 - H LEU 93 far 0 92 0 - 7.1-7.6 HG LEU 62 - H LEU 93 far 0 60 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 3.3-3.6 2.1/767=71, 3300=61...(12) QG1 VAL 88 - H LEU 93 far 0 90 0 - 5.3-5.5 HB3 LEU 96 - H LEU 93 far 0 100 0 - 6.8-7.4 QG2 ILE 100 - H LEU 93 far 0 76 0 - 7.3-7.6 QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.3-8.0 QD2 LEU 118 - H LEU 93 far 0 99 0 - 9.0-9.7 Violated in 3 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 2.3-3.4 2.1/766=64, 3294=55...(14) QD1 LEU 65 - H LEU 93 far 0 71 0 - 4.1-6.0 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 4.2-4.5 3332/3.0=71, 3318/767=64...(13) Violated in 1 structures by 0.00 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.83: HA ARG 48 + H PHE 50 OK 83 90 100 92 3.5-3.7 3.6/141=76, 1997=57, 3.4/777=25 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.41 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 50 OK 81 83 100 98 5.0-5.3 757/141=85, 2003/4.5=60 HA PHE 92 - H PHE 50 far 0 99 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 50 + H PHE 50 OK 97 100 100 97 2.5-2.7 1.8/775=68, 2021=67...(9) HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.8-6.0 QD ARG 46 - H PHE 50 far 0 98 0 - 7.6-8.0 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 = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 99 3.5-4.1 4.5=89, 1.8/774=77...(4) HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.6-9.2 HB2 PHE 92 - H PHE 50 far 0 73 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.75: HB3 CYS 49 + H PHE 50 OK 75 76 100 99 3.5-4.2 4.5=90, 1.8/773=78...(4) QD ARG 48 - H PHE 50 far 0 85 0 - 5.0-6.7 HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.4-2.5 1.8/772=72, 2017=69...(7) HB2 CYS 69 - H PHE 50 far 0 83 0 - 8.5-10.5 HD3 ARG 44 - H PHE 50 far 0 95 0 - 9.0-11.8 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 2 assignments used, quality = 0.51: HG2 GLN 91 + H PHE 50 OK 51 100 100 51 3.9-4.4 3214/779=51 HG LEU 87 - H PHE 50 far 0 65 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.94 A increased from 4.39 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 95 + H PHE 50 OK 99 100 100 100 4.7-4.9 278/4.5=74, 1714/772=67...(7) QG ARG 48 + H PHE 50 OK 88 100 98 90 4.8-5.5 4.6/141=69, 3.4/770=68 HG LEU 45 - H PHE 50 far 0 100 0 - 7.1-9.7 QB ALA 43 - H PHE 50 far 0 99 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + H PHE 50 OK 99 100 100 99 3.4-4.4 2509=83, 279/4.5=67...(5) Violated in 0 structures by 0.00 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.54 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 3.8-4.5 2359/772=71, 2370/775=70...(8) HG2 ARG 44 - H PHE 50 far 0 100 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.9-4.1 4.4=96, 3.0/796=86...(7) HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.89 A increased from 3.66 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 100 2.8-3.7 2057=96, 1.8/784=77...(6) 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 3.2-3.7 3.9=90, 1.8/782=72...(6) HB3 CYS 49 - H HIS 51 far 0 100 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 4.0-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 0 97 0 - 6.1-6.6 QG GLU 54 - H HIS 51 far 0 98 0 - 9.6-9.9 Violated in 20 structures by 1.20 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 3.7-4.1 1718/3.0=90, 1722/75=80...(11) QG ARG 48 - H HIS 51 far 0 99 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 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 5 assignments used, quality = 0.99: HD2 PRO 97 + H TYR 52 OK 99 100 100 99 4.8-5.3 40/4.5=80, 2061/791=75...(5) HA3 GLY 94 - H TYR 52 far 0 63 0 - 7.5-7.8 HA GLU 54 - H TYR 52 far 0 92 0 - 8.2-8.3 HD3 PRO 98 - H TYR 52 far 0 85 0 - 8.9-9.3 HA ARG 48 - H TYR 52 far 0 87 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.94: HB2 HIS 51 + H TYR 52 OK 94 96 100 98 3.4-3.7 3.0/151=70, 2058=69...(5) 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 1 assignment used, quality = 0.97: QB TYR 52 + H TYR 52 OK 97 100 100 97 2.2-2.2 3.4=89, 2.3/149=37...(5) Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.8-2.0 1727=100, 1718/151=54...(12) QG ARG 48 - H TYR 52 far 0 99 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.54: HG LEU 96 + H TYR 52 OK 54 97 65 86 5.5-6.6 ~1749=52, ~2060=49, 3310/1727=40 HG2 GLN 91 - H TYR 52 far 0 71 0 - 8.1-8.7 Violated in 20 structures by 0.66 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 - H TYR 52 far 0 93 0 - 6.8-7.2 QB GLU 54 - H TYR 52 far 0 100 0 - 8.4-8.6 HG LEU 93 - H TYR 52 far 0 73 0 - 9.7-10.4 Violated in 20 structures by 1.27 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.93: HA PHE 50 + H HIS 51 OK 93 100 100 93 2.2-2.2 2029=71, 81/75=31...(9) HA GLN 64 - H HIS 51 far 0 73 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + H GLU 53 OK 99 100 100 99 4.3-4.7 72/3.5=84, 262/4.0=72...(5) Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 2.9=100 HA THR 56 - H GLU 53 far 0 78 0 - 6.6-6.8 HA2 GLY 57 - H GLU 53 far 0 76 0 - 6.6-6.8 HA GLU 60 - H GLU 53 far 0 99 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.2-2.2 2073=100, 41/150=35...(5) HD2 PRO 58 - H GLU 53 far 0 96 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.5-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.9-2.0 2093=100, 2.5/2095=73...(12) HB3 GLN 64 - H GLU 53 far 0 90 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.7-3.7 4.1=96, 1.8/2095=85...(8) QB ARG 123 - H GLU 53 far 0 100 0 - 9.4-10.4 HB2 LEU 65 - H GLU 53 far 0 68 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 3.4-3.5 2095=97, 2.5/2093=73...(7) HB ILE 100 - H GLU 53 far 0 93 0 - 8.4-8.7 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 100 92 2.1-2.4 1.8/1494=65, 1496=52...(7) HB2 ASP 120 - H ASP 420 far 0 68 0 - 8.4-58.4 QB TYR 52 - H ASP 120 far 0 99 0 - 8.7-9.3 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): 2 out of 5 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 100 100 100 100 2.7-4.1 3968=86, 2.1/806=74...(9) HG2 PRO 58 + H ASP 120 OK 76 96 100 79 2.4-3.9 1486/1494=37...(6) QB GLN 107 - H ASP 120 far 0 68 0 - 7.6-8.0 QG GLU 54 - H ASP 120 far 0 98 0 - 7.6-8.4 HG2 PRO 97 - H ASP 120 far 0 97 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 3.0-3.4 3981=82, 2.1/807=58...(12) Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 4.17 A increased from 3.92 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 1.9-4.1 3970=94, 2.1/806=82...(10) QG1 VAL 119 - H ASP 420 far 0 100 0 - 9.5-30.3 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 = 0.98: QB GLU 54 + H ALA 55 OK 98 100 100 98 3.0-3.1 4.0=84, 2.1/809=66...(5) HB3 GLU 60 - H ALA 55 far 0 98 0 - 8.7-9.1 HB3 PRO 97 - H ALA 55 far 0 81 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.87 A increased from 3.65 A): 1 out of 3 assignments used, quality = 0.90: QG GLU 54 + H ALA 55 OK 90 92 100 98 3.7-3.8 2.1/808=73, 101/3.6=56...(8) HG2 PRO 97 - H ALA 55 far 0 100 0 - 9.3-9.9 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.71: HB3 GLU 53 + H ALA 55 OK 71 73 100 97 4.1-4.3 ~1709=56, ~1710=44...(6) HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.7-9.2 HB ILE 100 - H ALA 55 far 0 100 0 - 9.8-10.3 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 2.2-2.2 3.0=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.78: QG2 THR 56 + H ALA 55 OK 78 83 100 94 4.1-4.2 4.1/153=59, 2114/3.0=49...(6) Violated in 0 structures by 0.00 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.8-3.9 2186=96, 3.6/153=75...(7) HD3 PRO 58 - H THR 56 far 0 81 0 - 6.8-6.9 HD2 PRO 97 - H THR 56 far 0 87 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 2.8-3.0 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 3 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.9-3.0 2.5/814=71, 2096=67...(9) HB3 GLU 60 - H THR 56 far 0 87 0 - 6.2-6.5 QB ARG 123 - H THR 56 far 0 95 0 - 8.3-9.4 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 1 assignment used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 4.5-4.6 1.8/815=90, 2.5/814=83...(8) 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 2.8-2.8 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 2.2-2.3 4.1=79, 2.1/2119=60...(11) Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A): 2 out of 3 assignments used, quality = 0.98: HB THR 56 + H GLY 57 OK 94 97 100 97 4.0-4.0 2.1/827=60, 110/3.6=58...(9) HA THR 56 + H GLY 57 OK 65 65 100 100 3.4-3.4 3.6=100 HA ALA 55 - H GLY 57 far 0 100 0 - 4.3-4.4 Violated in 0 structures by 0.00 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.9-2.9 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 5.4-5.4 HA GLU 60 - H GLY 57 far 0 100 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.97: HA GLU 54 + H GLY 57 OK 97 100 100 97 2.9-3.0 2185=49, 2183/400=34...(10) HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.7-4.8 HD2 PRO 97 - H GLY 57 far 0 97 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.58 A increased from 4.31 A): 2 out of 4 assignments used, quality = 0.95: QB GLU 54 + H GLY 57 OK 86 87 100 99 4.5-4.5 2.5/821=82, 2.1/825=57...(6) HB2 GLU 53 + H GLY 57 OK 66 68 100 97 4.6-4.8 2102/4.7=51, 815/4.4=45...(8) HB3 GLU 60 - H GLY 57 far 0 100 0 - 5.6-5.9 QB ARG 123 - H GLY 57 far 0 68 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.99: QG GLU 53 + H GLY 57 OK 96 98 100 98 3.9-4.1 2078/827=51, 1710/826=45...(9) HB2 GLU 60 + H GLY 57 OK 75 87 100 86 4.3-4.5 2236/827=46, 3.0/824=40...(5) Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.35 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.98: HG3 GLU 60 + H GLY 57 OK 98 99 100 99 5.0-5.2 2229/827=80, 2108/3.6=65...(5) Violated in 0 structures by 0.00 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.36 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.77: QG GLU 54 + H GLY 57 OK 77 78 100 99 5.1-5.2 3.4/821=86, 231/400=68...(4) HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.6-6.7 HB VAL 119 - H GLY 57 far 0 90 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.56 A increased from 3.84 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 55 + H GLY 57 OK 98 99 100 99 4.4-4.4 2106/3.6=62, 817/4.4=60...(7) Violated in 0 structures by 0.00 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 99 2.4-2.6 4.3=77, 2.1/819=45...(14) Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.98 A increased from 3.53 A): 1 out of 2 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-3.8 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.7-8.2 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.02 A increased from 3.39 A): 1 out of 3 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.9-3.9 3.5=100 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 7.0-9.6 HG2 GLN 59 - HE21 GLN 359 far 0 85 0 - 9.5-55.5 Violated in 0 structures by 0.00 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 2 out of 5 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.8-2.8 2.9=100 HA2 GLY 57 + H GLU 60 OK 40 76 100 52 3.5-3.7 831/4.6=24, 3.7/859=23 HA THR 56 - H GLU 60 far 0 78 0 - 6.0-6.3 HA ALA 117 - H GLU 60 far 0 97 0 - 8.6-9.2 HA GLU 53 - H GLU 60 far 0 100 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.84: HA2 GLY 57 + H GLN 59 OK 84 89 100 95 3.5-3.8 1.8/170=64, 2147/832=52...(5) HA GLU 60 - H GLN 59 far 0 100 0 - 5.3-5.4 HA ALA 117 - H GLN 59 far 0 90 0 - 5.9-6.5 HA THR 56 - H GLN 59 far 0 63 0 - 7.5-7.9 HA GLU 53 - H GLN 59 far 0 99 0 - 9.9-10.2 Violated in 0 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 = 1.00: HD2 PRO 58 + H GLN 59 OK 100 100 100 100 3.8-3.9 1.8/834=74, 2.3/836=73...(10) HA TYR 52 - H GLN 59 far 0 100 0 - 8.6-8.8 HA ALA 63 - H GLN 59 far 0 100 0 - 8.8-9.0 HA GLU 114 - H GLN 59 far 0 98 0 - 9.4-10.0 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 5 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.8-2.8 3.0=100 QA GLY 121 - H GLN 59 far 0 89 0 - 8.8-9.5 QA GLY 121 - H GLN 359 far 0 89 0 - 9.0-41.7 HA PRO 112 - H GLN 59 far 0 83 0 - 9.1-9.6 HA ALA 115 - H GLN 59 far 0 76 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-2.7 1.8/832=77, 2.3/836=74...(12) HA GLU 113 - H GLN 59 far 0 87 0 - 6.8-7.4 HA GLU 54 - H GLN 59 far 0 92 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.86 A increased from 3.43 A): 1 out of 3 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 87 87 100 100 3.4-3.9 2.5/837=82, 1.8/2219=61...(11) HG2 GLU 113 - H GLN 59 far 0 85 0 - 7.7-9.9 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.6-10.0 Violated in 1 structures by 0.00 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.82 A increased from 3.40 A): 1 out of 2 assignments used, quality = 0.59: HG2 PRO 58 + H GLN 59 OK 59 60 100 98 2.2-3.7 2.3/832=63, 1.8/2166=62...(8) HG3 GLU 113 - H GLN 59 far 0 99 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 98 2.3-2.7 3.2=79, 2.5/835=37...(14) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.5-4.7 HB2 PRO 112 - H GLN 59 far 0 71 0 - 8.4-9.1 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 2 assignments used, quality = 0.00: HB2 LEU 62 - H GLN 59 far 0 100 0 - 7.4-7.7 HG3 ARG 123 - H GLN 59 far 0 100 0 - 7.6-9.8 Violated in 20 structures by 2.25 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.47: HG LEU 62 + H GLN 59 OK 47 99 48 99 4.9-7.4 2.1/842=69, 884/161=54...(10) QB ALA 115 - H GLN 59 far 0 99 0 - 7.7-7.9 Violated in 19 structures by 1.35 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 3.1-3.5 1620/4.3=55, 1625/3.6=48...(13) Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + H GLN 59 OK 99 99 100 100 5.2-5.6 1760/832=75, 2140/4.3=75...(7) HG LEU 65 - H GLN 59 far 0 100 0 - 9.6-12.0 Violated in 6 structures by 0.02 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.9-5.3 2196/3.0=88, 2.1/839=84...(16) Violated in 2 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.63: HD3 PRO 58 + HE21 GLN 59 OK 63 65 100 97 3.8-4.1 1.8/846=61, 3.0/848=44...(9) HA GLU 113 - HE21 GLN 59 far 0 97 0 - 5.9-6.8 HD3 PRO 58 - HE21 GLN 359 far 0 65 0 - 9.3-55.3 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.60 A increased from 4.32 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 4.2-4.5 1316/3.5=71, 3.0/165=70...(10) HA ALA 116 + HE21 GLN 59 OK 80 81 100 99 3.8-5.0 2.1/850=91, ~856=65...(8) HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.78: HA ALA 117 + HE21 GLN 59 OK 78 78 100 99 2.5-3.4 2.1/849=83, 1624/850=72...(4) HA2 GLY 57 - HE21 GLN 59 far 0 97 0 - 5.9-6.3 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.9-7.9 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 8.1-8.6 HA ALA 117 - HE21 GLN 359 far 0 78 0 - 8.3-55.2 Violated in 0 structures by 0.00 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 58 + HE21 GLN 59 OK 100 100 100 100 4.7-5.1 1.8/843=93, 832/165=67...(8) HA GLU 114 - HE21 GLN 59 far 0 98 0 - 7.0-7.8 Violated in 5 structures by 0.01 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - HE21 GLN 59 far 0 83 0 - 9.8-10.3 Violated in 20 structures by 4.90 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.99: HB3 PRO 58 + HE21 GLN 59 OK 97 99 100 98 3.2-4.0 1620/850=58, 3.0/843=50...(10) QB GLN 59 + HE21 GLN 59 OK 62 63 100 99 4.0-4.3 4.0=91, 3.2/165=50...(8) HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 8.8-9.8 QB GLN 59 - HE21 GLN 359 far 0 63 0 - 9.8-37.4 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.69 A increased from 4.41 A): 1 out of 3 assignments used, quality = 0.89: QB ALA 117 + HE21 GLN 59 OK 89 95 100 94 4.0-4.5 2.1/845=68, 4.6/850=59, ~868=53 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 7.7-30.3 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 116 + HE21 GLN 59 OK 98 99 100 100 2.5-3.1 856/1.7=71, 1658=68...(14) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 118 - HE21 GLN 59 far 0 95 0 - 6.6-7.5 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 7.7-8.4 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 8.6-9.4 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 9.4-10.1 Violated in 20 structures by 1.49 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 62 + HE21 GLN 59 OK 90 90 100 100 5.1-5.4 1619/850=91, 857/1.7=83...(10) Violated in 0 structures by 0.00 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 - HE21 GLN 59 far 0 99 0 - 6.8-7.6 Violated in 20 structures by 2.15 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.8-4.5 4.0=100 HB3 PRO 58 + HE22 GLN 59 OK 80 81 100 99 3.5-4.1 1620/856=62, 848/1.7=46...(12) QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.0-8.0 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 7.7-8.7 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 8.1-8.8 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 8.4-9.5 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.59: QB ALA 117 + HE22 GLN 59 OK 59 63 100 95 3.4-4.4 2.1/868=70, 4.6/856=56...(5) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 8.1-9.5 QB ALA 117 - HE22 GLN 359 far 0 63 0 - 8.5-29.5 Violated in 0 structures by 0.00 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 116 + HE22 GLN 59 OK 98 99 100 100 1.8-2.2 850/1.7=77, 1622/3.5=49...(14) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 4.1-4.5 1619/856=79, 2196/867=57...(13) 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 2 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.5=100 HA PHE 92 - H GLU 60 far 0 68 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.89: HD3 PRO 58 + H GLU 60 OK 89 99 100 90 4.4-4.6 834/4.6=59, 4.8/398=43...(5) HA GLU 54 - H GLU 60 far 0 99 0 - 7.5-7.7 HA GLU 113 - H GLU 60 far 0 71 0 - 8.2-8.6 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 3 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 4.3-4.6 3.0/862=84, 3.0/2250=73...(15) HG3 GLU 60 + H GLU 60 OK 63 63 100 100 4.3-4.6 3.0/862=84, 1.8/2245=74...(15) HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.9-6.3 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 4 assignments used, quality = 0.99: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.2-2.3 2250=67, 1.8/862=62...(15) QB GLN 59 + H GLU 60 OK 84 99 100 85 2.4-2.5 2212=58, 837/4.6=23...(7) HB2 PRO 112 - H GLU 60 far 0 85 0 - 9.0-9.5 HB3 GLN 64 - H GLU 60 far 0 73 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.8-2.9 2251=71, 1.8/2250=59...(16) HB2 GLU 53 - H GLU 60 far 0 83 0 - 8.8-9.1 QB GLU 54 - H GLU 60 far 0 73 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 63 + H GLU 60 OK 97 99 100 97 4.5-4.7 2225/2.9=89, 2234/862=57 Violated in 0 structures by 0.00 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - H GLU 60 far 0 100 0 - 8.5-8.6 QB ALA 115 - H GLU 60 far 0 63 0 - 9.2-9.6 Violated in 20 structures by 3.27 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 3.6-3.8 1776=99, 2233/862=68...(10) 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): 2 out of 5 assignments used, quality = 1.00: HA GLU 113 + HE22 GLN 59 OK 97 100 100 97 4.5-5.3 3842/856=89, 3837/857=70...(4) HD3 PRO 58 + HE22 GLN 59 OK 94 95 100 100 5.1-5.4 843/1.7=84, 2162=76...(8) HA LEU 62 - HE22 GLN 59 far 0 81 0 - 8.3-9.5 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 9.8-11.6 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.2-4.2 2203/3.5=75, 2204/3.5=70...(11) QA GLY 121 - HE22 GLN 359 far 0 89 0 - 5.8-41.7 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.8-7.9 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 7.4-9.0 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 117 + HE22 GLN 59 OK 99 100 100 99 2.5-3.9 2.1/855=80, 1624/856=67...(5) HA GLU 60 - HE22 GLN 59 far 0 90 0 - 7.8-8.7 HA ALA 117 - HE22 GLN 359 far 0 100 0 - 9.2-54.3 Violated in 0 structures by 0.00 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 92 + H ALA 61 OK 94 95 100 100 3.9-4.4 158/3.1=88, 110/872=58...(8) QD PHE 50 - H ALA 61 far 0 96 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.60: QD TYR 52 + H ALA 61 OK 60 60 100 100 3.9-4.2 1665/892=90, 2.2/871=78...(7) HE22 GLN 64 - H ALA 61 far 0 71 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + H ALA 61 OK 100 100 100 100 4.0-4.2 233/892=88, 2.2/870=71...(7) Violated in 0 structures by 0.00 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 99 3.4-3.6 1605/892=78, 3.6/162=57...(6) Violated in 0 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.8-2.8 3.0=100 HB THR 56 - H ALA 61 far 0 85 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 - H LEU 62 far 0 99 0 - 8.8-9.1 HA THR 56 - H LEU 62 far 0 60 0 - 9.4-9.7 Violated in 20 structures by 4.21 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 5.12 A increased from 4.82 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 4.7-5.0 1605/882=90, 872/177=79...(5) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 5.28 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 63 + H LEU 62 OK 98 100 100 98 5.1-5.3 2.9/176=98 HA TYR 52 - H LEU 62 far 0 100 0 - 6.8-7.2 HA GLN 64 - H LEU 62 far 0 89 0 - 7.0-7.1 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.8-8.0 HA GLU 85 - H LEU 62 far 0 57 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.85 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 100 3.4-3.7 2215=83, 1873/885=45...(12) HA PHE 92 - H LEU 62 far 0 68 0 - 6.0-6.5 HA PRO 112 - H LEU 62 far 0 95 0 - 6.8-7.5 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 5 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.9 3.0=100 HA GLU 113 - H LEU 62 far 0 100 0 - 6.3-6.6 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.3-7.5 HA ARG 66 - H LEU 62 far 0 100 0 - 8.0-8.6 HD3 PRO 112 - H LEU 62 far 0 97 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.94: HG2 GLN 64 + H LEU 62 OK 94 100 100 94 4.6-4.8 2329/3.6=75, 895/176=74 HB3 ASP 120 - H LEU 62 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLN 64 - H LEU 62 far 2 71 3 - 5.0-6.4 HG3 GLN 59 - H LEU 62 far 0 99 0 - 5.8-6.6 HG2 GLU 113 - H LEU 62 far 0 99 0 - 6.9-7.8 Violated in 20 structures by 1.01 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 5.03 A increased from 4.02 A): 3 out of 5 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 99 99 100 100 4.7-5.0 2214=99, 2.5/877=92...(7) HB2 GLU 60 + H LEU 62 OK 98 98 100 100 5.1-5.4 891/177=89, 2250/175=69...(9) HB2 PRO 112 + H LEU 62 OK 57 85 70 96 5.4-5.8 2266/888=71, 3792/889=60...(6) HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.4-7.5 QB GLU 67 - H LEU 62 far 0 100 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.3-2.6 1670=86, 892/177=49...(19) HB3 PRO 112 - H LEU 62 far 0 97 0 - 6.5-7.1 HG LEU 96 - H LEU 62 far 0 76 0 - 8.4-10.2 HB3 GLU 113 - H LEU 62 far 0 81 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.76 A increased from 3.17 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 62 + H LEU 62 OK 99 99 100 100 3.6-3.6 1.8/885=86, 4.1=80...(11) QB LEU 84 - H LEU 62 far 0 100 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.47: HG LEU 62 + H LEU 62 OK 47 100 48 99 2.0-4.1 2.1/888=49, 3.0/885=47...(16) QB ALA 115 - H LEU 62 far 0 95 0 - 7.1-7.8 Violated in 11 structures by 0.50 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 99 2.3-2.7 1.8/883=57, 3.0/884=53...(12) HB3 LEU 65 - H LEU 62 far 0 85 0 - 6.0-6.4 HB3 LEU 89 - H LEU 62 far 0 100 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.36 A increased from 4.76 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 88 + H LEU 62 OK 98 98 100 100 5.0-5.4 2262/888=90, 2288/884=78...(6) QG2 ILE 100 - H LEU 62 far 0 90 0 - 9.0-9.5 QD1 LEU 93 - H LEU 62 far 0 85 0 - 9.4-10.0 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.8-10.8 Violated in 1 structures by 0.01 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.4-4.3 2368/3.0=74, 2261/888=71...(18) QD2 LEU 89 - H LEU 62 far 0 63 0 - 7.7-8.4 QD1 LEU 87 - H LEU 62 far 0 68 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 2.6-3.2 2313=83, 2.1/884=82...(22) 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 1 assignment used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 2.2-3.8 2.1/884=85, 2.1/888=72...(20) Violated in 2 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 3 assignments used, quality = 0.89: HG2 GLU 60 + H ALA 61 OK 72 73 100 98 3.4-4.4 3.0/891=70, 2227/3.5=46...(9) HG3 GLU 60 + H ALA 61 OK 61 63 100 97 3.7-4.4 3.0/891=70, 1765/894=50...(8) HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.98: HB2 GLU 60 + H ALA 61 OK 98 100 100 98 2.7-2.8 2249=53, 2250/172=47...(11) QB GLN 59 - H ALA 61 far 0 95 0 - 4.5-4.7 HB3 GLN 64 - H ALA 61 far 0 87 0 - 7.5-7.8 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.8-8.3 QB GLU 67 - H ALA 61 far 0 100 0 - 9.4-9.7 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 3 assignments used, quality = 0.99: QB ALA 61 + H ALA 61 OK 99 100 100 99 2.1-2.2 3.1=87, 882/177=42...(11) HG LEU 96 - H ALA 61 far 0 76 0 - 8.1-9.5 HB3 PRO 112 - H ALA 61 far 0 97 0 - 8.9-9.4 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 55 - H ALA 61 far 0 100 0 - 8.3-8.5 QB ALA 115 - H ALA 61 far 0 63 0 - 8.3-8.7 Violated in 20 structures by 3.54 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 56 + H ALA 61 OK 93 95 100 98 3.0-3.4 1600/892=64, 2465/891=52...(9) HB3 LEU 62 - H ALA 61 far 0 87 0 - 4.9-5.2 HG3 GLN 91 - H ALA 61 far 0 89 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.9-4.0 907/180=86, 2326/900=83...(6) Violated in 1 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 59 - H ALA 63 far 0 100 0 - 6.5-7.6 HG2 GLU 113 - H ALA 63 far 0 92 0 - 7.2-8.2 Violated in 20 structures by 2.16 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 5.08 A increased from 4.06 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 60 + H ALA 63 OK 97 98 100 99 5.4-5.6 3.0/389=92, ~2234=58...(5) QB GLN 59 + H ALA 63 OK 91 99 100 92 4.8-5.1 2.5/2216=70, 2214/176=66 QB GLU 67 - H ALA 63 far 0 100 0 - 6.3-6.5 HB3 GLN 64 - H ALA 63 far 0 73 0 - 6.3-6.4 HB2 PRO 112 - H ALA 63 far 0 85 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.88 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 62 + H ALA 63 OK 99 99 100 100 3.5-3.9 1.8/901=82, 1878=82...(6) QB LEU 84 - H ALA 63 far 0 100 0 - 8.6-9.1 Violated in 2 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 63 + H ALA 63 OK 87 95 100 92 2.0-2.1 3.0=77, 911/180=34...(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; 3.57 A): 1 out of 2 assignments used, quality = 0.96: HB3 LEU 62 + H ALA 63 OK 96 98 100 98 2.7-2.8 1.8/899=64, 885/176=56...(7) HB3 LEU 65 - H ALA 63 far 0 68 0 - 6.3-6.7 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; 4.73 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.3-4.6 3.2/901=82, 779/3.6=82...(11) Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 3.8-4.7 3.2/901=82, 889/176=78...(10) Violated in 1 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 4 assignments used, quality = 0.89: QD1 LEU 65 + H ALA 63 OK 89 90 100 98 4.5-5.4 2368/3.6=75, 2361/904=62...(7) QD2 LEU 89 - H ALA 63 far 0 100 0 - 9.3-9.9 QD1 LEU 87 - H ALA 63 far 0 100 0 - 9.5-10.4 QD1 LEU 84 - H ALA 63 far 0 100 0 - 9.9-10.7 Violated in 1 structures by 0.01 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 1.7-1.8 2339=99, 1.8/908=70...(16) HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.8-10.0 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 4 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.7-3.4 2351=92, 1.8/907=74...(15) HG3 GLN 59 - H GLN 64 far 0 63 0 - 9.3-10.0 HG2 GLN 59 - H GLN 64 far 0 71 0 - 9.4-10.3 HG2 GLU 113 - H GLN 64 far 0 96 0 - 9.7-10.3 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 1 assignment used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 99 3.0-3.0 2343=68, 1.8/2347=58...(12) 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 6 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.5-3.6 2347=100, 1.8/909=84...(12) QB GLU 67 - H GLN 64 far 0 92 0 - 4.7-4.9 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.0-6.6 HB2 GLU 60 - H GLN 64 far 0 97 0 - 6.1-6.5 QB GLN 59 - H GLN 64 far 0 65 0 - 7.1-7.3 QG GLU 53 - H GLN 64 far 0 90 0 - 7.5-7.7 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 2.6-2.8 1697=98, 900/180=49...(11) Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.1-2.8 3.4=98, 2339/188=31...(9) 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 2 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.2-3.1 3.4=100 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 8.9-10.5 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 2 assignments used, quality = 0.92: HG3 GLU 60 + HE21 GLN 64 OK 92 93 100 98 2.9-3.5 1.8/2242=61, 2238=60...(8) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.30 A increased from 4.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.2-4.4 4.6=81, 2335/3.4=81...(10) HB2 GLU 60 + HE21 GLN 64 OK 96 97 100 100 4.2-4.7 3.0/914=74, 1.8/916=71...(8) QG GLU 53 - HE21 GLN 64 far 0 90 0 - 5.2-6.3 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.2-7.6 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.3-7.4 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.53 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 3.8-4.4 3.0/914=79, 3.0/2242=72...(8) Violated in 0 structures by 0.00 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE21 GLN 64 OK 100 100 100 100 2.1-3.8 926/1.7=78, 2321/3.4=75...(6) 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 - 8.3-9.4 Violated in 20 structures by 3.53 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.7-4.5 1772=76, 1765/914=67...(7) Violated in 0 structures by 0.00 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - HE21 GLN 64 far 0 73 0 - 6.3-6.9 Violated in 20 structures by 1.66 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.4-3.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.5-3.8 3.4=100 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.32 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.80: HG3 GLU 60 + HE22 GLN 64 OK 80 81 100 100 4.0-4.4 914/1.7=91, 2237=62...(8) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.2-7.9 Violated in 1 structures by 0.00 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 4.3-4.7 4.6=100 HB2 GLU 60 - HE22 GLN 64 far 2 97 3 - 5.2-5.6 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 6.1-7.2 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.1-6.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.9-7.7 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.8-9.9 Violated in 3 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.76: HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 4.2-4.6 3.0/923=72, ~914=58...(8) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.7-11.0 Violated in 1 structures by 0.01 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 2.3-3.3 917/1.7=81, 2321/3.4=76...(6) Violated in 0 structures by 0.00 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - HE22 GLN 64 far 0 95 0 - 8.8-9.9 Violated in 20 structures by 4.41 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 5.32 A increased from 4.48 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 4.8-5.4 1770=99, 1772/1.7=99...(5) Violated in 1 structures by 0.00 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - HE22 GLN 64 far 0 89 0 - 6.4-7.5 Violated in 20 structures by 1.97 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 99 2.1-2.3 2384=65, 1.8/933=64...(13) QB ARG 70 - H LEU 65 far 0 68 0 - 7.7-8.0 QB ARG 46 - H LEU 65 far 0 63 0 - 9.1-9.6 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 2 assignments used, quality = 0.96: HB2 GLN 64 + H LEU 65 OK 96 97 100 98 2.6-2.9 2344=67, 1.8/2348=55...(6) HB VAL 88 - H LEU 65 far 0 57 0 - 7.3-7.9 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 7 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 4.0-4.2 4.3=100 HB2 LEU 68 + H LEU 65 OK 43 85 98 52 4.4-4.8 ~2485=31, ~2378=31 QB GLU 67 - H LEU 65 poor 18 78 23 - 4.8-5.1 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.8-8.2 QG GLU 53 - H LEU 65 far 0 98 0 - 8.2-8.6 QB GLN 71 - H LEU 65 far 0 100 0 - 9.7-10.1 QB GLU 85 - H LEU 65 far 0 81 0 - 9.9-10.4 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 3.4-3.6 1.8/930=81, 2382=80...(14) Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.61 A increased from 4.10 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 4.4-4.6 1697/201=85, 3.0/202=67...(7) Violated in 0 structures by 0.00 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.38 A increased from 3.51 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 2.4-4.3 2393=85, 2.1/936=85...(14) QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.9-6.3 QD2 LEU 87 - H LEU 65 far 0 73 0 - 9.6-10.3 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 4 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.9-3.7 2400=80, 3.2/930=61...(14) QD1 LEU 87 - H LEU 65 far 0 85 0 - 7.1-7.7 QD1 LEU 84 - H LEU 65 far 0 85 0 - 8.0-9.1 QD2 LEU 89 - H LEU 65 far 0 81 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 4.18 A increased from 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 2.3-4.1 2408=88, 2.1/936=80...(14) Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.2-4.8 2315=94, 2261/936=77...(10) QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 3.1-3.3 2340=82, 3.0/931=77...(9) HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 3.2-4.5 2.5/942=75, 3.3/941=74...(12) HB3 PHE 92 - H ARG 66 far 0 83 0 - 6.0-6.5 HE2 LYS 80 - H ARG 66 far 0 97 0 - 9.3-12.5 Violated in 2 structures by 0.03 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.95: QB ARG 66 + H ARG 66 OK 95 98 100 97 2.3-2.6 3.4=66, 2.1/942=45...(11) QB ALA 61 - H ARG 66 far 0 76 0 - 6.1-6.6 HB2 LYS 80 - H ARG 66 far 0 100 0 - 7.7-9.9 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 99 100 100 2.0-2.5 2.1/941=83, 2443=55...(15) QB ALA 95 - H ARG 66 far 0 60 0 - 8.3-8.8 QB ALA 43 - H ARG 66 far 0 68 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 65 + H ARG 66 OK 99 100 100 99 2.6-3.1 4.7=59, 3.2/946=47...(11) HB3 LEU 89 - H ARG 66 far 0 87 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + H ARG 66 OK 100 100 100 100 2.6-3.1 3162=80, 2.1/945=69...(12) Violated in 0 structures by 0.00 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 2.9-3.3 2767=83, 2.1/944=71...(15) QD2 LEU 86 - H ARG 66 far 0 68 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.43 A increased from 4.17 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + H ARG 66 OK 99 100 100 100 4.0-4.3 3.2/943=70, 2.1/947=69...(14) QD1 LEU 87 - H ARG 66 far 0 85 0 - 5.7-6.5 QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.0-7.0 QD2 LEU 89 - H ARG 66 far 0 81 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 4.3-4.6 2.1/946=80, 793/3.6=77...(12) Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 4.1-4.7 2262/945=76, 2261/946=63...(10) QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.01 A increased from 4.71 A): 1 out of 4 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 3.4-4.9 2.5/953=88, 3.3/952=86...(12) HA CYS 69 - H GLU 67 far 0 97 0 - 7.0-7.2 HE2 LYS 80 - H GLU 67 far 0 71 0 - 9.6-12.2 HB2 PHE 92 - H GLU 67 far 0 100 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 3.2-3.4 2.5/951=78, 2472=74...(9) HG2 GLU 85 - H GLU 67 far 0 92 0 - 8.7-9.9 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 5 assignments used, quality = 0.97: QB GLU 67 + H GLU 67 OK 97 100 100 97 2.0-2.1 2479=76, 2.5/950=39...(11) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.3-5.6 QB GLN 71 - H GLU 67 far 0 87 0 - 7.3-7.7 HB2 PRO 112 - H GLU 67 far 0 71 0 - 8.6-8.9 QB GLU 85 - H GLU 67 far 0 100 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.53 A increased from 3.33 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 66 + H GLU 67 OK 97 98 100 99 3.2-3.5 2437=70, 941/209=58...(15) HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.6-9.4 QB ALA 61 - H GLU 67 far 0 76 0 - 7.8-8.1 Violated in 2 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 1.9-2.2 2.1/952=84, 2462/951=70...(17) QB ALA 63 - H GLU 67 far 0 65 0 - 5.0-5.3 QG ARG 74 - H GLU 67 far 0 97 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.20 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 4.7-5.2 943/209=82, 2381=44...(10) 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 4.85 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 5.50 A increased from 4.55 A): 2 out of 4 assignments used, quality = 0.94: QD2 LEU 68 + H GLU 67 OK 92 92 100 100 5.1-5.6 2534/217=81, 2457/950=70...(9) HG LEU 65 + H GLU 67 OK 29 99 30 97 6.0-7.1 3.0/954=75, 2.1/957=46...(8) QD2 LEU 87 - H GLU 67 far 0 89 0 - 8.8-9.7 Violated in 0 structures by 0.00 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 = 0.74: QD1 LEU 65 + H GLU 67 OK 57 100 58 99 5.2-6.3 946/209=82, 3.2/954=73...(11) QD1 LEU 84 + H GLU 67 OK 39 85 55 84 5.6-6.6 2431/3.5=49, 2427/952=44...(4) QD1 LEU 87 - H GLU 67 far 0 85 0 - 6.6-7.2 Violated in 7 structures by 0.03 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.91: H CYS 69 + H LEU 68 OK 91 100 100 92 2.6-2.9 4.4=44, 987/3.8=37...(8) H GLU 60 - H ALA 116 far 0 62 0 - 8.7-9.1 H GLN 105 - H ALA 116 far 0 61 0 - 9.8-10.4 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 3 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 117 - H ALA 116 far 0 42 0 - 5.1-5.2 HA LEU 118 - H ALA 116 far 0 48 0 - 7.2-7.2 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.8-2.9 2.9=100 HA GLU 114 + H ALA 116 OK 66 69 100 95 4.0-4.1 3874=58, 3.6/565=53...(8) HA ALA 63 - H LEU 68 far 0 78 0 - 6.5-6.9 HD2 PRO 58 - H ALA 116 far 0 65 0 - 8.1-8.3 HA GLU 85 - H LEU 68 far 0 99 0 - 9.4-9.8 HA GLU 85 - H ALA 116 far 0 70 0 - 9.8-10.1 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 = 0.98: H GLU 67 + H LEU 68 OK 98 100 100 98 2.3-2.6 217=85, 3.3/973=54...(10) QE PHE 47 - H LEU 68 far 0 73 0 - 4.6-4.9 HH2 TRP 72 - H LEU 68 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.9-3.5 180/982=87, 162/3.0=82...(15) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 4.3-4.8 145/1691=82, 2.2/964=70...(11) HE22 GLN 59 + H ALA 116 OK 96 99 98 100 4.1-5.1 856/981=80, ~850=57...(10) H PHE 50 - H LEU 68 far 0 40 0 - 8.2-8.7 HE22 GLN 107 - H ALA 116 far 0 78 0 - 9.2-10.2 QD PHE 92 - H LEU 68 far 0 71 0 - 9.4-10.0 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 5 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.5-3.5 3.6=85, 2.1/982=68...(9) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 2.9=100 HA LEU 65 - H LEU 68 poor 17 53 100 32 3.2-3.5 2485/4.8=26, 2387/4.6=9 HA GLN 59 - H ALA 116 far 0 87 0 - 5.7-6.1 HA LEU 89 - H ALA 116 far 0 100 0 - 6.7-7.0 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 4 assignments used, quality = 0.76: HA CYS 69 + H LEU 68 OK 76 78 100 97 5.2-5.4 3.0/959=97, 3.6/630=10 HD2 ARG 66 - H LEU 68 far 5 100 5 - 5.3-7.2 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.3-6.6 HD2 ARG 66 - H ALA 116 far 0 71 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.78 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 3.2-3.7 2534=80, 809/2.9=73...(14) HG LEU 65 - H LEU 68 far 0 99 0 - 5.6-7.0 QG2 VAL 119 - H ALA 116 far 0 65 0 - 5.9-6.3 QD2 LEU 87 - H LEU 68 far 0 60 0 - 8.1-8.8 HG LEU 65 - H ALA 116 far 0 70 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.97 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 3.0-4.0 2.1/970=75, 2514=74...(13) Violated in 0 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.71 A increased from 3.49 A): 2 out of 7 assignments used, quality = 0.97: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 3.1-3.5 3.8=90, 3.2/970=53...(11) QB ALA 117 + H ALA 116 OK 67 68 100 98 4.0-4.2 1695/533=72, 1693=64...(9) HG3 ARG 70 - H LEU 68 far 0 100 0 - 6.2-7.4 QB ALA 63 - H LEU 68 far 0 87 0 - 6.5-6.8 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.2-10.0 QB ALA 63 - H ALA 116 far 0 56 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.30 A increased from 3.11 A): 1 out of 11 assignments used, quality = 0.65: QB GLU 67 + H LEU 68 OK 65 73 100 88 3.1-3.3 4.0=55, 3.3/963=44...(6) HB3 PRO 58 - H ALA 116 far 0 48 0 - 4.4-4.6 QB GLU 114 - H ALA 116 far 0 59 0 - 4.5-4.6 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.3-5.6 HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.4-5.6 QB GLN 59 - H ALA 116 far 0 65 0 - 7.0-7.4 HB2 LEU 118 - H ALA 116 far 0 48 0 - 7.1-7.3 QB GLU 85 - H ALA 116 far 0 44 0 - 9.4-10.1 HB3 PRO 38 - H LEU 68 far 0 87 0 - 9.6-12.8 HB2 PRO 112 - H LEU 68 far 0 100 0 - 9.7-10.1 QB PRO 75 - H LEU 68 far 0 98 0 - 10.0-10.5 Violated in 2 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 10 assignments used, quality = 0.55: HG LEU 118 + H ALA 116 OK 55 64 100 87 4.3-4.4 3913/565=53, 1293/533=43...(4) HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.1-5.3 HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.2-5.5 HB VAL 104 - H ALA 116 far 0 56 0 - 6.7-7.2 QB ARG 46 - H LEU 68 far 0 76 0 - 6.7-7.2 HG LEU 122 - H ALA 116 far 0 64 0 - 8.3-9.1 HB2 LEU 93 - H ALA 116 far 0 58 0 - 8.4-9.1 HB3 GLU 125 - H ALA 416 far 0 65 0 - 8.5-62.9 HB2 LEU 65 - H ALA 116 far 0 72 0 - 9.4-9.8 QB ARG 123 - H ALA 416 far 0 42 0 - 9.8-40.9 Violated in 0 structures by 0.00 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.64: HA GLU 113 + H ALA 116 OK 64 65 100 98 3.4-3.6 1623/981=66, 3.0/544=40...(12) HA ARG 66 - H LEU 68 poor 13 44 50 57 4.1-4.5 3.5/217=38, 2446=31 HD3 PRO 112 - H ALA 116 far 0 85 0 - 7.2-7.4 HA VAL 104 - H ALA 116 far 0 63 0 - 7.6-8.1 HD3 PRO 58 - H ALA 116 far 0 97 0 - 8.2-8.3 HA ARG 48 - H LEU 68 far 0 68 0 - 9.0-9.3 HA2 GLY 110 - H ALA 116 far 0 99 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.39: QB GLU 67 + H LEU 68 OK 39 46 100 85 3.1-3.3 4.0=57, 3.3/217=31...(6) HB3 PRO 58 - H ALA 116 far 0 76 0 - 4.4-4.6 QB GLU 114 - H ALA 116 far 0 90 0 - 4.5-4.6 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.3-5.6 HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.4-5.6 QB GLN 59 - H ALA 116 far 0 96 0 - 7.0-7.4 HB2 LEU 118 - H ALA 116 far 0 76 0 - 7.1-7.3 QB GLU 85 - H ALA 116 far 0 71 0 - 9.4-10.1 HB3 PRO 38 - H LEU 68 far 0 56 0 - 9.6-12.8 HB2 PRO 112 - H LEU 68 far 0 72 0 - 9.7-10.1 QB PRO 75 - H LEU 68 far 0 68 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 5.06 A increased from 4.76 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 4.2-4.8 1618/981=89, 2.1/978=89...(13) QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.1-6.6 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 3.3-3.7 1619/981=86, 2305=66...(15) QD1 LEU 62 - H LEU 68 far 0 65 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 5.22 A increased from 4.39 A): 1 out of 6 assignments used, quality = 0.90: QD2 LEU 89 + H ALA 116 OK 90 90 100 100 4.8-5.1 1680/982=93, 1287/565=87...(4) QD1 LEU 65 - H LEU 68 poor 14 72 20 - 4.9-6.4 QD1 LEU 84 - H LEU 68 far 9 62 15 - 5.7-6.8 QD1 LEU 87 - H LEU 68 far 0 62 0 - 6.2-6.5 QD1 LEU 65 - H ALA 116 far 0 100 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 3.2-3.7 809/2.9=73, 2534=66...(14) HG LEU 65 - H LEU 68 far 0 72 0 - 5.6-7.0 QG2 VAL 119 - H ALA 116 far 0 100 0 - 5.9-6.3 QD2 LEU 87 - H LEU 68 far 0 51 0 - 8.1-8.8 HG LEU 65 - H ALA 116 far 0 100 0 - 9.0-11.1 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 2.0-2.2 3.0=97, 1294/533=42...(15) HG3 GLN 91 - H LEU 68 far 0 38 0 - 7.4-9.1 HB2 LEU 73 - H LEU 68 far 0 70 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 100 2.8-2.9 1691=88, 3.1/565=50...(14) HG LEU 62 - H ALA 116 far 0 99 0 - 5.0-5.5 HG LEU 62 - H LEU 68 far 0 69 0 - 9.8-10.3 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 = 1.00: QB ALA 117 + H ALA 116 OK 99 100 100 99 4.0-4.2 1695/533=73, 1693=65...(10) HB3 LEU 68 + H LEU 68 OK 68 68 100 100 3.1-3.5 3.8=90, 3.2/980=51...(11) HG3 ARG 70 - H LEU 68 far 0 71 0 - 6.2-7.4 QB ALA 63 - H LEU 68 far 0 44 0 - 6.5-6.8 HB3 LYS 80 - H LEU 68 far 0 42 0 - 8.9-11.2 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.2-10.0 QB ALA 63 - H ALA 116 far 0 71 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 0.95: HB2 CYS 69 + H CYS 69 OK 95 96 100 99 3.1-3.6 2552=84, 1.8/986=80...(5) HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.5-6.8 HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.7-10.2 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HB3 CYS 69 + H CYS 69 OK 96 99 100 97 2.5-3.0 2545=72, 1.8/984=66...(6) HG2 PRO 112 - H CYS 69 far 0 78 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.56: HB2 LEU 68 + H CYS 69 OK 56 57 100 97 2.2-3.0 4.6=55, 1.8/2526=54...(8) QB GLN 71 - H CYS 69 far 0 99 0 - 5.4-5.7 QB GLU 67 - H CYS 69 far 0 97 0 - 5.4-5.6 HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.1-7.8 QB GLU 85 - H CYS 69 far 0 97 0 - 9.3-9.6 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 3.5-3.6 3.6=100 HD3 ARG 70 - H ARG 70 far 0 78 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.87: 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 - 5.6-6.5 QB GLU 76 - H ARG 70 far 0 100 0 - 9.5-10.6 QB GLN 82 - H ARG 70 far 0 100 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 99 100 100 99 2.5-3.7 2996/2.9=74, 2573/3.4=56...(12) QD1 LEU 87 + H ARG 70 OK 27 100 43 64 4.4-4.8 2560/2544=17, 304/97=16...(7) ?HB3 LEU 73 - H ARG 70 far 10 95 10 - 4.5-6.7 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.79 A increased from 4.51 A): 2 out of 2 assignments used, quality = 0.92: ?HB3 LEU 73 + H ARG 70 OK 90 100 95 95 4.5-6.7 2564/4.6=76, 1904/2.9=54...(6) QD2 LEU 68 + H ARG 70 OK 22 73 40 75 5.1-5.8 2535/194=45, 2530/97=35...(6) Violated in 1 structures by 0.02 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.94: QG2 VAL 88 + H ARG 70 OK 91 100 100 91 4.5-4.7 2557/2544=52, 3165/97=40...(6) ?HB3 LEU 73 + H ARG 70 OK 38 99 95 40 4.5-6.7 2554/3.6=24, 2561/4.6=20 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 3 assignments used, quality = 0.95: HB3 TRP 72 + H ARG 74 OK 95 100 95 100 5.8-6.1 1.8/2647=86, 750/290=83...(5) HD3 ARG 78 - H ARG 74 far 0 100 0 - 8.0-10.1 HB2 ASP 37 - H ARG 74 far 0 71 0 - 8.6-10.8 Violated in 20 structures by 0.51 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.93: QD ARG 74 + H ARG 74 OK 79 98 90 90 3.6-4.1 2653/3.0=42, 1270/4.1=42...(7) HD3 PRO 75 + H ARG 74 OK 65 68 100 95 3.1-3.3 1.8/2706=55, 2704=42...(14) HD2 ARG 70 - H ARG 74 far 0 73 0 - 4.3-5.4 HD2 ARG 44 - H ARG 74 far 0 81 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.51 A increased from 4.01 A): 2 out of 4 assignments used, quality = 0.99: QG PRO 75 + H ARG 74 OK 94 98 98 98 4.9-5.1 2.2/2704=82, 2.2/2706=82...(4) QB ARG 70 + H ARG 74 OK 89 89 100 100 4.0-4.4 2.5/314=82, 2.5/3659=67...(10) QB GLU 76 - H ARG 74 far 0 100 0 - 6.1-6.8 QB GLN 82 - H ARG 74 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 8 assignments used, quality = 0.98: QE MET 83 + H ARG 74 OK 84 100 100 84 3.3-3.5 2648/3.5=34, 1782/4.9=32...(10) HG2 ARG 70 + H ARG 74 OK 67 71 100 95 3.1-3.9 3659=48, 4.1/314=38...(9) HB3 ARG 74 + H ARG 74 OK 59 63 100 94 3.9-4.1 4.1=68, 4.8/2704=29...(7) QB LEU 84 - H ARG 74 far 0 93 0 - 6.3-6.9 QD LYS 80 - H ARG 74 far 0 63 0 - 7.2-9.0 HG2 ARG 78 - H ARG 74 far 0 100 0 - 8.7-9.3 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 74 poor 17 56 95 32 2.4-4.2 213/314=16, 2678/2704=15 HG3 ARG 70 - H ARG 74 far 0 90 0 - 4.7-5.4 HB3 ARG 78 - H ARG 74 far 0 90 0 - 7.6-8.3 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.4-9.0 Violated in 1 structures by 0.04 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 3.2-3.7 1.8/997=96, 4.6=79...(8) ?HB3 LEU 73 + H ARG 74 OK 85 91 100 93 2.4-4.2 752/290=39, 235/3.5=37...(10) 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 2.4-4.2 2681/2704=64...(11) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 5.12 A increased from 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 3.6-4.9 4.9=100 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 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.9-4.0 4.9=88, 3.2/997=86...(9) ?HB3 LEU 73 + H ARG 74 OK 22 39 100 57 2.4-4.2 237/3.5=17, 1777/4.9=16...(8) HB3 ARG 44 - H ARG 74 far 0 81 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 4 assignments used, quality = 0.95: ?HB3 LEU 73 + H ARG 74 OK 76 97 100 79 2.4-4.2 236/3.5=27, 1901/4.6=23...(8) QD1 LEU 84 + H ARG 74 OK 62 63 100 98 3.3-3.8 2683/2706=44...(14) HG LEU 73 + H ARG 74 OK 48 73 68 98 2.3-4.8 3.0/997=75, 2.1/1002=48...(9) QD1 LEU 87 - H ARG 74 far 0 63 0 - 6.0-6.6 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 5 assignments used, quality = 0.24: ?HB3 LEU 73 + H ARG 74 OK 24 100 100 24 2.4-4.2 2681/2704=21, 232/291=3 QG2 VAL 77 - H ARG 74 far 0 100 0 - 5.7-6.2 QD2 LEU 86 - H ARG 74 far 0 100 0 - 6.7-9.3 QG1 VAL 77 - H ARG 74 far 0 96 0 - 7.8-8.8 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.9-10.2 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 2.4-3.2 2.5/1010=83, 1.8/1011=71...(10) 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 4 assignments used, quality = 0.96: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.1-3.3 1741=82, 1737/294=68...(9) QG1 VAL 77 - H GLU 76 far 0 100 0 - 4.7-5.7 QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.50 A increased from 5.08 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + H GLU 76 OK 99 99 100 100 5.5-5.9 2697/4.0=80, 2695/3.6=79...(6) QD1 LEU 87 - H GLU 76 far 0 99 0 - 9.3-9.9 Violated in 20 structures by 0.28 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 ARG 78 - H GLU 76 far 0 87 0 - 5.3-6.0 HB3 LYS 80 - H GLU 76 far 0 96 0 - 6.6-8.8 HG3 ARG 70 - H GLU 76 far 0 87 0 - 6.7-7.4 Violated in 20 structures by 0.64 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.84: QB GLU 76 + H GLU 76 OK 84 85 100 99 2.1-2.8 3.4=88, 2.5/1005=42...(9) QG PRO 75 - H GLU 76 far 4 76 5 - 3.8-4.2 QB GLN 82 - H GLU 76 far 0 97 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.32 A increased from 4.06 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.2 2.5/1010=87, 1.8/1005=82...(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 = 0.83: HB3 ARG 74 + H GLU 76 OK 67 100 100 67 2.8-3.1 4.8/310=32, 4.1/292=29...(4) QE MET 83 + H GLU 76 OK 49 76 100 64 3.1-3.4 1643/3.6=41...(5) HG2 ARG 78 - H GLU 76 far 0 63 0 - 6.0-6.3 HG LEU 84 - H GLU 76 far 0 78 0 - 7.7-9.0 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 - 6.7-9.0 Violated in 20 structures by 4.62 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 2.3-2.9 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; 3.70 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 2.5-3.6 2774=86, 2.1/1737=81...(10) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.6-7.4 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 99 100 100 100 3.1-3.7 4.0=92, 3.4/294=63...(5) QG PRO 75 - H VAL 77 far 0 98 0 - 5.3-5.8 QB GLN 82 - H VAL 77 far 0 100 0 - 7.4-8.1 QB ARG 70 - H VAL 77 far 0 89 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.86 A increased from 3.63 A): 2 out of 6 assignments used, quality = 0.86: HG2 ARG 78 + H VAL 77 OK 76 83 100 92 4.1-4.3 1730/1737=47...(6) QE MET 83 + H VAL 77 OK 43 71 100 60 3.4-3.8 1025/295=29...(3) QD LYS 80 - H VAL 77 far 0 99 0 - 6.1-8.9 HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.6-8.4 QB LEU 84 - H VAL 77 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.78 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 4.4-4.6 1026/295=86...(6) HG3 ARG 70 - H VAL 77 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 4.0-4.7 4.0/1026=68, 3.0/2829=67...(11) HE2 LYS 80 - H ARG 78 far 0 93 0 - 6.4-8.9 Violated in 3 structures by 0.01 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.34 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 3.9-5.2 1.8/1020=95, 2837=87...(11) Violated in 0 structures by 0.00 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 5.27 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.96: HG2 MET 83 + H ARG 78 OK 96 100 100 96 4.9-5.1 2946/4.1=72, 2780/4.1=58...(4) Violated in 0 structures by 0.00 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.91 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.96: HG2 GLU 76 + H ARG 78 OK 96 100 100 97 4.4-4.8 2737/296=59, 2779/4.3=57...(5) HG2 GLU 81 - H ARG 78 far 0 68 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 99 3.3-4.1 2759=84, 2.1/1027=76...(6) Violated in 3 structures by 0.07 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.92: HG2 ARG 78 + H ARG 78 OK 82 83 100 99 2.7-2.8 3.0/1026=47, 272/2.9=39...(13) QE MET 83 + H ARG 78 OK 58 71 100 82 3.2-3.6 1645/1026=28...(9) QD LYS 80 - H ARG 78 far 0 99 0 - 5.7-8.3 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.2-9.0 QB LEU 84 - H ARG 78 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 99 2.6-2.7 4.1=63, 1729/1027=44...(13) HB3 LYS 80 - H ARG 78 far 0 68 0 - 7.4-8.7 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.1-9.9 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 = 0.99: QG2 VAL 77 + H ARG 78 OK 99 100 100 100 2.1-2.2 1738=84, 1737/295=57...(15) QG1 VAL 77 - H ARG 78 far 10 96 10 - 3.2-4.2 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.8-10.7 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.8-2.0 1737=88, 2.1/1016=44...(17) QG1 VAL 77 + H VAL 77 OK 82 96 88 98 3.2-3.8 2.1/1737=58, 2763=46...(11) QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 3.7-4.5 1.8/1030=81, 4.0/1035=67...(11) HE2 LYS 80 - H SER 79 far 0 93 0 - 5.3-6.8 Violated in 0 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 3.9-4.8 1.8/1029=77, 4.0/1035=65...(9) Violated in 3 structures by 0.03 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.47: QG GLN 82 + H SER 79 OK 47 63 100 74 2.6-3.7 2934=40, 1056/322=37...(4) Violated in 3 structures by 0.00 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 - 8.4-8.8 Violated in 20 structures by 5.01 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 - H SER 79 far 0 81 0 - 6.4-7.3 Violated in 20 structures by 3.45 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 4.10 A increased from 3.64 A): 2 out of 7 assignments used, quality = 1.00: HG2 ARG 78 + H SER 79 OK 99 99 100 100 4.3-4.5 2830=73, 3.0/1035=69...(9) QE MET 83 + H SER 79 OK 93 97 100 97 3.8-4.1 1070/320=45, 1644/3.0=45...(9) QD LYS 80 - H SER 79 far 0 81 0 - 5.2-7.3 QB LEU 84 - H SER 79 far 0 99 0 - 7.1-7.9 HB2 LEU 86 - H SER 79 far 0 100 0 - 7.8-9.1 HG2 ARG 70 - H SER 79 far 0 87 0 - 9.2-10.3 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 4 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 2.0-2.6 3.0/328=60, 4.7=46...(10) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.6-7.3 HG3 ARG 70 - H SER 79 far 0 87 0 - 9.7-10.7 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 5.0-5.3 2766=94, 1729/1035=82...(8) QG1 VAL 77 - H SER 79 far 10 100 10 - 5.5-7.3 QD2 LEU 86 - H SER 79 far 0 99 0 - 6.6-9.4 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 1.9-3.4 1.8/1039=83, 2895=64...(14) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-2.6 1.8/1037=75, 285/3.0=63...(15) HD2 ARG 78 - H LYS 80 far 0 87 0 - 7.8-8.1 HD2 ARG 66 - H LYS 80 far 0 99 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 7 assignments used, quality = 0.98: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.9-3.4 2.5/1039=60, 2.5/1041=58...(12) QE MET 83 + H LYS 80 OK 74 87 95 90 4.3-4.9 1639/3.0=65, 1650=42...(4) QB LEU 84 - H LYS 80 far 0 100 0 - 5.1-5.9 HG2 ARG 70 - H LYS 80 far 0 97 0 - 6.7-8.2 HG2 ARG 78 - H LYS 80 far 0 95 0 - 7.8-8.2 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-3.9 5.3=73, ~283=57...(8) 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 2.4-3.6 4.1=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.6-5.9 HG3 ARG 70 - H LYS 80 far 0 87 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.3-3.6 4.1=100 QB ARG 66 - H LYS 80 far 0 87 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 2.1-4.3 2.5/2896=75, 4.1/1047=66...(10) HD3 ARG 66 - H GLU 81 far 0 78 0 - 7.8-10.4 HD2 ARG 66 - H GLU 81 far 0 60 0 - 7.8-8.7 HD2 ARG 78 - H GLU 81 far 0 100 0 - 8.8-9.3 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 4.4-5.6 2861/3.6=81, 3025/337=67...(6) QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.5-8.6 Violated in 7 structures by 0.03 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 99 2.2-4.8 3.0/1049=81, 3.0/1048=69...(5) Violated in 5 structures by 0.10 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.97 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 2.3-3.9 1.8/1049=90, 4.5=68...(7) HB3 ARG 78 - H GLU 81 far 0 87 0 - 7.1-7.6 HG3 ARG 70 - H GLU 81 far 0 87 0 - 7.3-9.1 Violated in 1 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.31 A increased from 3.11 A): 1 out of 1 assignment used, quality = 0.77: HB2 LYS 80 + H GLU 81 OK 77 83 100 93 2.2-3.7 1.8/1048=52, 4.5=39...(7) Violated in 1 structures by 0.02 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.83: HB2 GLU 81 + H GLU 81 OK 83 87 100 96 2.8-3.2 1.8/2920=48, 3.9=48...(9) QB GLN 82 - H GLU 81 far 0 100 0 - 4.3-4.6 QG PRO 75 - H GLU 81 far 0 98 0 - 5.1-6.2 QB ARG 70 - H GLU 81 far 0 89 0 - 7.0-7.7 Violated in 1 structures by 0.01 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 83 100 100 1.9-3.5 1.8/1052=71, 3.0/1050=65...(8) HB2 MET 83 - H GLU 81 far 0 83 0 - 5.8-7.4 HG3 GLU 113 - H GLU 81 far 0 73 0 - 9.4-10.8 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 = 0.94: HG2 GLU 81 + H GLU 81 OK 94 99 95 100 2.1-4.4 1.8/1051=75, 2912=69...(9) QG GLN 82 - H GLU 81 far 4 83 5 - 4.2-5.9 Violated in 1 structures by 0.03 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 3.4-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.41 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.82: HE2 LYS 80 + H GLN 82 OK 82 95 100 87 4.5-5.6 2894/335=58, 4.1/1061=36...(5) HD2 ARG 66 - H GLN 82 far 0 100 0 - 9.3-10.3 Violated in 2 structures by 0.02 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; 3.42 A increased from 3.22 A): 1 out of 2 assignments used, quality = 0.66: QG GLN 82 + H GLN 82 OK 66 81 100 82 2.6-3.7 4.3=50, 1031/322=30...(4) HG2 GLU 113 - H GLN 82 far 0 100 0 - 9.9-12.1 Violated in 3 structures by 0.03 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 0 85 0 - 4.9-6.2 Violated in 20 structures by 2.26 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.98: HG3 GLU 81 + H GLN 82 OK 98 99 100 99 2.5-3.8 2914=77, 3.0/1062=56...(7) HB2 MET 83 + H GLN 82 OK 23 99 28 84 4.4-5.9 4.1/347=49, 1.8/1061=32...(5) 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; 4.22 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 80 - H GLN 82 far 7 96 8 - 4.5-5.4 HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.6-5.8 HG3 ARG 70 - H GLN 82 far 0 87 0 - 8.4-10.0 Violated in 20 structures by 0.56 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.41: HB3 MET 83 + H GLN 82 OK 23 89 30 88 4.2-6.0 4.1/347=60, 2.9/2982=39...(5) HG2 LYS 80 + H GLN 82 OK 23 71 63 51 4.0-6.5 4.1/1054=37, 4.2/2905=22 Violated in 6 structures by 0.10 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.93 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.57: HB3 GLU 81 + H GLN 82 OK 57 60 100 95 3.6-3.9 4.5=65, 3.0/2914=54...(4) QG PRO 75 - H GLN 82 far 0 87 0 - 5.8-6.9 QB ARG 70 - H GLN 82 far 0 97 0 - 7.8-8.4 Violated in 1 structures by 0.00 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.1 3.5=100 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 95 + HE21 GLN 91 OK 97 99 100 98 2.1-4.1 1719/1.7=82, 1720=65...(7) QG ARG 48 - HE21 GLN 91 poor 17 100 25 67 3.3-6.3 3.4/414=52, ~1995=30 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.8-10.1 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.4-10.8 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 3.1-4.1 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 8.4-10.7 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 - 7.9-8.3 HD2 ARG 70 - H MET 83 far 0 87 0 - 9.5-11.1 Violated in 20 structures by 2.54 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 5.28 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.98: HD2 ARG 78 + H MET 83 OK 98 100 100 99 4.9-5.3 4.0/1077=70, 1029/320=61...(5) HE2 LYS 80 - H MET 83 far 0 93 0 - 6.3-6.8 HD2 ARG 66 - H MET 83 far 0 78 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.97: HG2 MET 83 + H MET 83 OK 97 100 100 97 2.4-3.3 2984=56, 1.8/2981=43...(11) HB2 CYS 69 - H MET 83 far 0 100 0 - 7.2-8.1 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 - 9.0-10.3 Violated in 20 structures by 6.05 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.72 A increased from 3.31 A): 1 out of 7 assignments used, quality = 0.87: QE MET 83 + H MET 83 OK 87 87 100 100 3.4-3.6 1648=77, 3.4/1068=56...(16) QB LEU 84 - H MET 83 far 5 100 5 - 4.2-4.8 HB2 LEU 86 - H MET 83 far 0 98 0 - 4.8-6.0 QD LYS 80 - H MET 83 far 0 93 0 - 5.4-7.1 HG2 ARG 78 - H MET 83 far 0 95 0 - 6.6-6.9 HG2 ARG 70 - H MET 83 far 0 97 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + H MET 83 OK 93 93 100 100 3.8-5.2 1784/3.0=82...(13) Violated in 1 structures by 0.01 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 73 + H MET 83 OK 97 99 98 100 4.4-5.9 2.1/1072=88, 2972/3.0=80...(12) ?HB3 LEU 73 - H MET 83 far 7 39 18 - 5.9-6.8 Violated in 10 structures by 0.13 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.48 A increased from 4.21 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 3.5-4.3 3025/348=77, 3004/4.1=64...(12) QD1 LEU 87 - H MET 83 far 0 99 0 - 5.4-6.4 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 1.28 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 5.50 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.93: HB2 LEU 73 + H MET 83 OK 93 93 100 100 5.5-5.8 3.2/1072=76, 3.2/1073=68...(8) ?HB3 LEU 73 - H MET 83 far 16 91 18 - 5.9-6.8 Violated in 15 structures by 0.07 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 97 4.3-4.4 2946/1068=61...(5) HG3 ARG 70 - H MET 83 far 0 97 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 99 2.3-2.9 2987=49, 1.8/2985=48...(14) HG3 GLU 81 - H LEU 84 far 0 95 0 - 6.1-6.8 Violated in 0 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 = 0.97: QB LEU 84 + H LEU 84 OK 97 99 100 98 2.2-2.8 3013=61, 2.5/3025=40...(17) QE MET 83 - H LEU 84 far 0 97 0 - 3.4-3.6 HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.9-6.4 QD LYS 80 - H LEU 84 far 0 81 0 - 5.6-6.8 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.0-7.3 HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.2-8.6 Violated in 3 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.8-2.4 3025=99, 2.5/1079=72...(19) QD1 LEU 87 + H LEU 84 OK 34 100 35 96 3.8-4.6 3123/2.9=52...(12) QD1 LEU 65 - H LEU 84 far 0 95 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 3.1-4.2 2997/3025=82...(18) ?HB3 LEU 73 + H LEU 84 OK 26 39 95 71 4.4-5.9 2969/1078=18...(8) QD2 LEU 62 - H LEU 84 far 0 96 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 2.5-4.0 3067/3025=91...(20) 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 - 5.1-5.5 HG3 GLU 81 - H GLU 85 far 0 65 0 - 5.6-6.4 Violated in 20 structures by 1.73 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 - 4.0-4.1 HB2 LEU 87 - H GLU 85 far 0 98 0 - 7.7-8.1 Violated in 20 structures by 0.92 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.76 A increased from 3.17 A): 1 out of 2 assignments used, quality = 0.75: HG2 GLU 85 + H GLU 85 OK 75 78 100 96 2.3-3.6 1.8/3037=53, 326/2.9=52...(7) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.0-6.6 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: HB2 GLU 81 - H GLU 85 far 0 97 0 - 4.8-5.4 QB GLN 82 - H GLU 85 far 0 100 0 - 5.4-5.6 QG PRO 75 - H GLU 85 far 0 90 0 - 6.5-7.4 QB ARG 70 - H GLU 85 far 0 73 0 - 6.6-7.0 HB2 GLU 113 - H GLU 85 far 0 93 0 - 9.0-9.5 Violated in 20 structures by 1.18 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.90: QB LEU 84 + H GLU 85 OK 90 93 100 97 2.1-2.2 3012=58, 1079/354=51...(11) HB2 LEU 86 - H GLU 85 far 0 100 0 - 5.0-6.0 QE MET 83 - H GLU 85 far 0 100 0 - 5.8-6.1 QD LYS 80 - H GLU 85 far 0 63 0 - 6.1-7.7 HG2 ARG 70 - H GLU 85 far 0 71 0 - 8.1-9.5 HB2 LEU 62 - H GLU 85 far 0 89 0 - 8.1-8.6 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 4.4-5.0 1096/360=85, 1108/357=57 HB3 LEU 89 - H GLU 85 far 0 99 0 - 6.8-7.2 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.2-8.2 HB3 LEU 62 - H GLU 85 far 0 96 0 - 9.6-10.3 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 = 0.99: QG2 VAL 88 + H GLU 85 OK 99 100 100 99 3.1-3.4 3151/2.9=81, 2.1/1090=61...(7) Violated in 0 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 5.25 A increased from 4.42 A): 1 out of 4 assignments used, quality = 0.90: QG1 VAL 88 + H GLU 85 OK 90 90 100 100 4.9-5.0 2.1/1089=89...(8) QD2 LEU 86 - H GLU 85 far 2 100 3 - 4.7-6.3 QG2 VAL 77 - H GLU 85 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.18 A increased from 3.93 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.9-4.3 3024=87, 2.5/1087=87...(8) QD1 LEU 87 + H GLU 85 OK 92 100 95 97 3.9-5.1 3123/3.5=66...(5) QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.5-9.4 QD2 LEU 89 - H GLU 85 far 0 100 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 4.48 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.82: HB VAL 88 + H LEU 86 OK 82 99 100 83 4.2-4.6 1117/362=63...(3) HB2 LEU 87 - H LEU 86 far 0 100 0 - 5.6-6.2 Violated in 1 structures by 0.01 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 - 4.9-5.4 HG3 GLU 81 - H LEU 86 far 0 95 0 - 6.9-8.5 HG3 GLU 113 - H LEU 86 far 0 89 0 - 9.5-11.2 Violated in 20 structures by 1.45 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 3 assignments used, quality = 0.00: QB GLN 82 - H LEU 86 far 0 89 0 - 5.4-5.8 QB ARG 70 - H LEU 86 far 0 100 0 - 7.9-8.3 QG PRO 75 - H LEU 86 far 0 100 0 - 8.0-9.0 Violated in 20 structures by 1.47 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.47 A increased from 2.92 A): 2 out of 5 assignments used, quality = 0.94: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 2.4-3.5 1.8/1096=67, 4.0=67...(14) HG LEU 86 + H LEU 86 OK 53 76 70 100 3.0-4.5 3075=73, 3.0/1096=50...(16) HG LEU 87 - H LEU 86 far 3 68 5 - 3.7-5.9 QB LEU 84 - H LEU 86 far 0 65 0 - 4.1-4.2 QE MET 83 - H LEU 86 far 0 98 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-2.5 4.0=78, 1.8/3073=64...(15) HB3 LEU 89 - H LEU 86 far 0 99 0 - 6.0-6.4 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 87 + H LEU 86 OK 98 99 100 100 3.4-4.6 1106/359=73, 3114/4.0=72...(8) HG LEU 65 - H LEU 86 far 0 92 0 - 8.9-11.5 Violated in 1 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 4 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 3.2-4.1 3077=100, 2.1/3075=89...(12) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.5-5.9 QG2 VAL 77 - H LEU 86 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 4.20 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 3.7-4.2 3080=96, 2.1/3075=86...(14) Violated in 1 structures by 0.00 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 86 OK 99 99 100 100 4.3-5.4 2.1/1101=87...(11) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.8-8.3 Violated in 3 structures by 0.01 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.64 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 4.3-4.6 3068/3080=70...(13) Violated in 1 structures by 0.00 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 3.4-4.1 1788=82, 3134/1106=70...(12) Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 3.5-4.2 1927=89, 3115/1104=87...(13) QD2 LEU 62 - H LEU 87 far 0 100 0 - 7.6-8.1 HB3 ARG 44 - H LEU 87 far 0 93 0 - 9.4-11.7 Violated in 1 structures by 0.02 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 1.2-3.0 3096=75, 2.1/3091=62...(13) QD1 LEU 84 - H LEU 87 far 0 99 0 - 5.1-5.6 QD1 LEU 65 - H LEU 87 far 0 83 0 - 6.7-8.8 QD2 LEU 89 - H LEU 87 far 0 100 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 2.4-2.8 3559/3.6=67, 3.2/1108=58...(9) QG1 VAL 88 - H LEU 87 far 0 76 0 - 5.3-5.5 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 1.8-3.1 3091=97, 2.1/1104=74...(13) HG LEU 65 - H LEU 87 far 0 78 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.81: QG2 VAL 88 + H LEU 87 OK 81 87 100 93 3.6-3.8 3161/364=61, 3.2/376=48...(6) 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 4 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.2-3.7 3083=75, 1.8/3084=73...(10) HB3 LEU 89 - H LEU 87 far 0 100 0 - 6.0-6.5 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.65 A increased from 3.07 A): 3 out of 6 assignments used, quality = 0.98: HB2 LEU 86 + H LEU 87 OK 86 87 100 99 2.2-4.0 1.8/1108=62, 3084=58...(8) HG LEU 87 + H LEU 87 OK 68 68 100 100 1.5-3.6 2.1/1104=72, 2.1/1106=67...(10) HG LEU 86 + H LEU 87 OK 53 76 70 99 1.7-4.5 2.1/1105=58, 3.0/1108=49...(14) QB LEU 84 - H LEU 87 far 0 65 0 - 4.7-5.1 QE MET 83 - H LEU 87 far 0 98 0 - 6.5-6.9 QB ARG 48 - H LEU 87 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 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 3.1-3.5 4.1=56, 3.2/1104=48...(10) HB VAL 88 - H LEU 87 far 0 100 0 - 4.2-4.4 Violated in 2 structures by 0.01 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + H ALA 95 OK 99 100 100 99 2.1-2.3 3.0=92, 3.7/445=32...(15) QG ARG 48 - H ALA 95 far 0 100 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.36 A increased from 4.77 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 3.9-5.2 3311/1111=87...(10) Violated in 0 structures by 0.00 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 5.13 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.81: QD1 LEU 96 + H ALA 95 OK 81 81 100 100 4.6-5.0 4.7/445=73, 2.1/1112=72...(13) 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 1 assignment used, quality = 0.99: QB TYR 52 + H ALA 95 OK 99 100 100 99 4.2-4.5 1713/1111=89...(6) Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.72 A increased from 4.45 A): 2 out of 2 assignments used, quality = 0.95: HG2 PRO 112 + H VAL 88 OK 77 78 100 98 4.5-4.7 1129/401=67...(8) HB3 CYS 69 + H VAL 88 OK 77 99 100 77 4.4-4.9 2557/1121=68, 2560/1123=28 Violated in 0 structures by 0.00 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.96: HB VAL 88 + H VAL 88 OK 96 99 100 97 2.3-2.6 2.1/1121=59, 4.0=48...(11) HB2 LEU 87 - H VAL 88 far 2 100 3 - 3.6-4.3 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.25 A increased from 3.78 A): 2 out of 6 assignments used, quality = 0.98: HG LEU 87 + H VAL 88 OK 96 96 100 100 2.9-4.3 2.1/1123=79, 2.1/3093=68...(9) HG LEU 86 + H VAL 88 OK 65 98 70 95 3.8-6.4 3075/362=52, 3076/369=47...(10) HG LEU 84 - H VAL 88 far 0 78 0 - 5.6-6.9 HG3 PRO 112 - H VAL 88 far 0 71 0 - 6.2-6.4 QE MET 83 - H VAL 88 far 0 76 0 - 7.5-7.8 QB ARG 48 - H VAL 88 far 0 93 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.05 A increased from 3.82 A): 1 out of 4 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 100 3.1-3.9 1.8/3107=69, 4.7=66...(7) HG LEU 89 - H VAL 88 far 0 89 0 - 7.0-7.3 QD LYS 80 - H VAL 88 far 0 65 0 - 9.8-11.1 Violated in 1 structures by 0.01 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.11 A increased from 4.55 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H VAL 88 OK 97 100 100 97 4.3-5.4 1108/369=77, 4.0/362=67...(5) HB3 LEU 89 + H VAL 88 OK 96 99 100 96 5.0-5.4 1131/401=84, 1146/405=63...(4) HB3 LEU 65 + H VAL 88 OK 76 97 95 82 4.8-5.5 2364/4.1=70, ~3140=40 HB3 LEU 62 - H VAL 88 far 0 71 0 - 9.3-9.9 Violated in 0 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 = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 2.1-2.4 3161=89, 2.1/1117=68...(12) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 3.7-3.8 2768=96, 2.1/1117=88...(12) QD2 LEU 86 + H VAL 88 OK 63 81 100 78 4.2-4.3 4.6/362=35, 3052/4.7=33...(5) QD1 LEU 93 - H VAL 88 far 0 73 0 - 7.9-8.3 Violated in 0 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 1.6-2.9 3098=61, 2.1/3093=58...(18) QD1 LEU 65 - H VAL 88 far 0 95 0 - 4.9-7.2 QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.2-5.9 QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 73 + H VAL 88 OK 100 100 100 100 4.3-5.5 3115/1123=87...(11) QD2 LEU 62 - H VAL 88 far 0 100 0 - 5.9-6.3 Violated in 1 structures by 0.03 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.58: HG2 PRO 112 + H LEU 89 OK 58 60 100 97 3.4-3.5 2.3/470=49, 1.8/3813=43...(11) HB3 CYS 69 - H LEU 89 far 0 100 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.87: HB VAL 88 + H LEU 89 OK 87 100 100 87 2.7-2.9 1117/401=42, 4.4=41...(5) QG GLU 99 - H GLN 101 far 0 75 0 - 4.4-4.5 HB2 LEU 87 - H LEU 89 far 0 100 0 - 5.4-6.0 QB GLN 107 - H GLN 101 far 0 58 0 - 9.0-9.8 HB2 PRO 126 - H GLN 101 far 0 81 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.5-2.7 4.0=70, 3184/3198=43...(14) HB3 LEU 65 - H LEU 89 far 0 97 0 - 5.6-6.3 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.9-6.5 HB3 LEU 62 - H LEU 89 far 0 71 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 4.17 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.40: QD1 LEU 87 + H LEU 89 OK 40 63 95 67 3.9-5.2 4.9/366=35, 3098/401=30...(4) QD1 LEU 65 - H LEU 89 far 7 93 8 - 4.7-7.3 QD1 LEU 84 - H LEU 89 far 0 63 0 - 7.4-8.0 HG LEU 73 - H LEU 89 far 0 73 0 - 9.8-10.4 Violated in 1 structures by 0.05 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 89 OK 100 100 100 100 5.1-5.3 2262/4.2=86, 3177/3.0=80...(9) QD1 LEU 73 - H LEU 89 far 0 100 0 - 6.5-7.6 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 = 0.98: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.2-2.3 1.8/1135=64, 3535=46...(18) HG3 GLN 101 - H GLN 101 far 0 97 0 - 4.6-4.6 QB GLU 99 - H GLN 101 far 0 87 0 - 5.2-5.5 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.3-5.4 QG PRO 126 - H GLN 101 far 0 100 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 1 out of 11 assignments used, quality = 0.70: HB3 GLN 101 + H GLN 101 OK 70 71 100 98 2.8-2.9 1.8/1134=72, 4.1=44...(16) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.8-4.9 HB VAL 104 - H GLN 101 far 0 97 0 - 5.4-6.9 HG LEU 93 - H LEU 89 far 0 64 0 - 6.1-9.2 HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.3-6.4 HG LEU 93 - H GLN 101 far 0 81 0 - 6.5-8.9 HB2 LEU 65 - H LEU 89 far 0 46 0 - 6.7-7.2 HB3 PRO 126 - H GLN 101 far 0 99 0 - 8.6-11.8 QB ARG 123 - H GLN 101 far 0 100 0 - 9.3-10.2 QB GLN 82 - H LEU 89 far 0 60 0 - 9.5-9.9 QB ARG 70 - H LEU 89 far 0 87 0 - 9.9-10.2 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 8 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 99 100 100 99 2.3-2.3 3494=59, 235/454=56...(12) HG3 PRO 112 - H LEU 89 far 0 86 0 - 5.0-5.2 HG LEU 87 - H LEU 89 far 0 84 0 - 5.2-6.7 HG LEU 86 - H LEU 89 far 0 81 0 - 5.6-6.8 HG2 ARG 103 - H GLN 101 far 0 90 0 - 6.5-6.8 HG2 GLN 91 - H LEU 89 far 0 64 0 - 7.2-7.4 HG LEU 84 - H LEU 89 far 0 87 0 - 8.2-9.1 HG2 ARG 123 - H GLN 101 far 0 100 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.99 A increased from 3.76 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 4.3-4.5 3.0/1136=72, 3492/454=63...(11) HB2 LEU 96 + H GLN 101 OK 63 63 100 100 3.3-3.9 3.2/1140=50...(16) HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.2-8.9 QG ARG 66 - H LEU 89 far 0 68 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 4.13 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 4.0-4.0 4.2=98, 2.1/1130=67...(9) QG1 VAL 119 - H GLN 101 far 0 65 0 - 4.9-7.3 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 4 out of 10 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 97 98 100 99 3.4-3.5 2.1/1136=63, 1677=52...(15) QG1 VAL 88 + H LEU 89 OK 69 74 100 93 3.2-3.5 2.1/1130=47, 4.2=46...(8) QQG VAL 104 + H GLN 101 OK 65 85 83 93 3.6-3.9 1211/467=29, 3597/2.9=29...(13) HB3 LEU 96 + H GLN 101 OK 58 60 100 97 2.1-2.4 3.2/1140=31, ~3509=24...(20) QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.4-5.7 QD1 ILE 100 - H GLN 101 far 0 97 0 - 4.6-4.7 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.7-7.4 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.0-5.2 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.0-8.8 QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.6-10.3 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 2 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.4-3.8 3358=81, 3331/2.9=77...(25) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 3.9-4.8 2.1/1140=89, 3352=83...(23) QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.93: QB GLU 90 + H GLU 90 OK 93 100 100 93 2.1-2.4 3.4=85, 1157/403=36...(4) HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.91: HB2 LEU 89 + H GLU 90 OK 91 100 100 91 2.1-2.5 1.8/1146=58, 4.6=42...(6) HG3 GLU 85 - H GLU 90 far 0 98 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.67 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.97: HG LEU 89 + H GLU 90 OK 97 97 100 100 3.3-4.7 3.0/1144=85, 3.0/1146=76...(7) HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.5-8.2 Violated in 3 structures by 0.01 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 99 3.6-3.8 1.8/1144=87, 4.6=63...(8) HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.7-7.7 HB3 LEU 65 - H GLU 90 far 0 97 0 - 7.2-7.7 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 2 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 90 far 0 63 0 - 5.2-8.0 QD2 LEU 93 - H GLU 90 far 0 90 0 - 5.8-6.5 Violated in 20 structures by 1.58 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.88 A increased from 4.33 A): 1 out of 3 assignments used, quality = 0.33: QD1 LEU 93 + H GLU 90 OK 33 89 100 37 4.5-4.8 ~3277=34, 3270/3186=4 HG LEU 65 - H GLU 90 far 0 68 0 - 6.5-9.5 QD1 LEU 118 - H GLU 90 far 0 83 0 - 9.7-10.2 Violated in 1 structures by 0.00 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 92 - H GLN 91 far 0 100 0 - 5.8-6.0 H LEU 96 - H GLN 91 far 0 85 0 - 7.9-8.2 H PHE 50 - H GLN 91 far 0 81 0 - 8.2-8.6 HZ PHE 92 - H GLN 91 far 0 73 0 - 10.0-10.1 Violated in 20 structures by 0.91 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 3.4-3.6 85=73, 87/3.0=42...(13) H LEU 86 - H GLN 91 far 0 99 0 - 7.7-8.0 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 3 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.9-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 5.1-5.1 HA PRO 112 - H GLN 91 far 0 100 0 - 6.4-6.6 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 - 7.3-7.6 Violated in 20 structures by 3.17 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.50 A increased from 4.71 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H GLN 91 OK 100 100 100 100 3.8-5.5 1171/413=77, 3217/3.4=74...(12) HG2 ARG 44 - H GLN 91 far 0 98 0 - 9.9-12.9 Violated in 2 structures by 0.01 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 5.08 A increased from 4.06 A): 3 out of 4 assignments used, quality = 0.98: QD1 LEU 65 + H GLN 91 OK 79 99 80 100 3.5-6.2 2401/413=75, 2.1/1153=68...(11) QD1 LEU 87 + H GLN 91 OK 78 99 100 79 4.6-5.2 292/85=35, 1123/368=28...(6) QD2 LEU 89 + H GLN 91 OK 59 98 100 61 4.6-5.2 3185/1158=55, 1170/413=11 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.48 A increased from 4.21 A): 1 out of 1 assignment used, quality = 0.84: HG3 GLN 91 + H GLN 91 OK 84 95 100 89 4.2-4.4 5.2=65, 295/85=45...(5) 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 - 5.1-6.6 QB LEU 84 - H GLN 91 far 0 65 0 - 8.0-8.4 HB2 LEU 62 - H GLN 91 far 0 73 0 - 8.6-9.4 HG3 PRO 109 - H GLN 91 far 0 83 0 - 9.0-9.6 Violated in 20 structures by 2.33 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.85: QB GLU 90 + H GLN 91 OK 85 98 100 87 2.9-3.0 4.0=64, 1143/403=45...(4) HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.74: HB2 PHE 92 + H GLN 91 OK 74 95 100 78 4.4-4.5 4.0/413=64, 3238/2312=17...(5) HA CYS 69 - H GLN 91 far 0 100 0 - 8.8-9.2 Violated in 2 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.72 A increased from 3.97 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 88 + H GLN 91 OK 97 100 100 97 4.5-4.7 1169/413=64, 3.2/3155=60...(6) QD1 LEU 93 - H GLN 91 far 11 73 15 - 5.2-5.7 QD2 LEU 86 - H GLN 91 far 0 81 0 - 5.8-6.1 Violated in 1 structures by 0.00 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 - 5.2-5.3 QG1 VAL 119 - H GLN 91 far 0 99 0 - 9.3-10.3 Violated in 20 structures by 1.31 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-3.5 3.5=100 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 8.5-11.7 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 2.4-4.3 1719=98, 1720/1.7=87...(5) QG ARG 48 - HE22 GLN 91 far 15 100 15 - 2.9-6.1 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 9.0-11.7 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 9.0-10.3 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.4-10.5 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.2-3.9 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.29 A increased from 4.98 A): 1 out of 3 assignments used, quality = 0.97: QB GLU 90 + H PHE 92 OK 97 100 100 97 5.0-5.1 1157/413=86, 1143/406=66 HG2 GLU 113 - H PHE 92 far 0 99 0 - 9.2-10.3 HG3 GLN 64 - H PHE 92 far 0 98 0 - 10.0-10.8 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): 1 out of 2 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 99 100 100 99 5.4-5.7 2.1/1169=96, 3.0/3158=71 HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.5-7.9 Violated in 18 structures by 0.08 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.86: HB3 PRO 112 + H PHE 92 OK 86 98 100 88 4.1-4.3 3796/1169=49...(6) QB ALA 61 - H PHE 92 far 0 99 0 - 5.4-6.0 HG LEU 96 - H PHE 92 far 0 71 0 - 6.5-9.3 HB3 PRO 109 - H PHE 92 far 0 95 0 - 9.3-9.8 Violated in 4 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 - 5.7-6.9 HB3 LEU 87 - H PHE 92 far 0 71 0 - 6.0-6.6 Violated in 20 structures by 1.64 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 5.17 A increased from 4.60 A): 2 out of 4 assignments used, quality = 0.98: HB3 LEU 65 + H PHE 92 OK 90 90 100 100 4.5-4.9 3.2/2401=82, 3.2/1171=77...(8) HB3 LEU 89 + H PHE 92 OK 78 100 88 89 5.6-5.9 3.0/2935=70, 1146/406=56 HB3 LEU 62 - H PHE 92 far 0 85 0 - 8.1-8.5 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.5-3.7 2769=72, 2262/2317=55...(9) QD1 LEU 93 - H PHE 92 far 0 73 0 - 5.2-5.6 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.6-7.9 HB3 LEU 96 - H PHE 92 far 0 98 0 - 9.0-9.5 QG2 ILE 100 - H PHE 92 far 0 97 0 - 9.1-9.5 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 65 + H PHE 92 OK 89 99 90 100 1.9-4.5 2401=71, 2394/2.9=62...(17) QD2 LEU 89 - H PHE 92 poor 17 76 28 82 4.2-5.0 3185/429=31, 4.1/2935=29...(8) QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.5-6.4 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.3-10.1 Violated in 4 structures by 0.12 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 2.7-4.3 2.1/2401=81, 3229/2.9=66...(16) Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 3.8-4.3 2317=98, 2262/1169=73...(16) QD1 LEU 73 - H PHE 92 far 0 99 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.31 A increased from 5.00 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H LEU 93 OK 99 100 100 100 4.7-5.1 147/440=80, 2317/421=70...(9) Violated in 0 structures by 0.00 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.65: HG2 GLN 101 + H GLY 94 OK 65 73 100 88 4.8-5.1 3269/3292=44...(6) HB2 LEU 87 - H GLY 94 far 0 76 0 - 8.8-9.8 HB VAL 88 - H GLY 94 far 0 65 0 - 9.2-9.6 Violated in 1 structures by 0.00 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 5.50 A increased from 4.84 A): 1 out of 3 assignments used, quality = 0.36: HB2 LEU 89 + H LEU 93 OK 36 100 98 37 5.6-6.1 3.2/3197=30, 3.2/3195=10 HB VAL 119 - H LEU 93 far 0 100 0 - 8.2-9.1 HG3 GLU 85 - H LEU 93 far 0 98 0 - 9.3-10.5 Violated in 20 structures by 0.31 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.87: HB2 LEU 93 + H GLY 94 OK 87 89 100 98 2.5-2.9 1.8/1178=64, 4.5=53...(9) HB3 GLN 101 - H GLY 94 far 0 100 0 - 7.5-7.7 HB VAL 104 - H GLY 94 far 0 87 0 - 8.3-9.0 HB2 LEU 65 - H GLY 94 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 4.2-4.4 1725=98, 3.0/431=82...(11) QG ARG 48 - H GLY 94 far 0 96 0 - 6.4-8.5 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.8-3.7 1.8/1176=84, 3283=76...(8) HB3 LEU 89 - H GLY 94 far 0 65 0 - 7.9-8.3 HB3 LEU 65 - H GLY 94 far 0 97 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.69 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 4.3-4.5 3298=88, 3.2/1176=80...(10) HB3 LEU 96 - H GLY 94 far 0 100 0 - 6.5-7.1 QG1 VAL 88 - H GLY 94 far 0 97 0 - 7.0-7.3 QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.9-8.1 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.8-9.3 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.77 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 4.2-4.7 3292=99, 3.2/1176=82...(12) QD1 LEU 89 - H GLY 94 far 4 81 5 - 5.3-7.4 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 = 0.99: QD1 LEU 96 + H GLY 94 OK 99 99 100 100 4.9-5.3 3332/3.6=92...(11) Violated in 0 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 101 + H LEU 96 OK 100 100 100 100 4.0-4.1 4096/1186=74...(12) QG GLN 105 - H LEU 96 far 0 60 0 - 8.0-8.5 HB2 PRO 58 - H LEU 96 far 0 78 0 - 8.4-9.1 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 5 assignments used, quality = 0.65: HB2 GLN 101 + H LEU 96 OK 65 65 100 99 3.8-4.1 3.0/1183=57, 3.0/462=50...(10) HG3 GLN 101 - H LEU 96 far 0 76 0 - 5.4-5.6 HB3 PRO 97 - H LEU 96 far 0 100 0 - 7.0-7.0 QB GLU 99 - H LEU 96 far 0 90 0 - 9.4-9.9 QB GLU 54 - H LEU 96 far 0 96 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.64: HG LEU 96 + H LEU 96 OK 64 100 65 99 2.7-4.4 2.1/1188=56, 3.0/1186=50...(12) QB ALA 61 - H LEU 96 far 0 81 0 - 6.1-6.5 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.9-13.1 Violated in 7 structures by 0.36 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.1-2.3 1.8/1187=64, 4.1=61...(15) HG12 ILE 100 - H LEU 96 far 0 100 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.3-3.6 1.8/1186=81, 4.1=78...(16) QG2 ILE 100 - H LEU 96 far 0 100 0 - 5.4-5.6 QD1 ILE 100 - H LEU 96 far 0 73 0 - 7.5-7.7 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.3-9.1 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 3.5-3.7 2.1/1185=78, 2.1/1189=63...(21) Violated in 0 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.05 A increased from 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 2.7-3.9 2.1/1185=85, 2.1/1188=77...(18) Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.42 A increased from 4.16 A): 1 out of 1 assignment used, quality = 0.69: HA PRO 97 + H GLU 99 OK 69 87 100 79 4.1-4.2 3.8/465=48, 3.8/3444=40 Violated in 0 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 5 assignments used, quality = 0.95: QB GLU 99 + H GLU 99 OK 95 98 100 97 2.2-2.9 3.4=85, 2.1/1192=49...(6) HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.0 HB2 GLN 101 - H GLU 99 far 0 83 0 - 5.3-5.4 HG3 GLN 101 - H GLU 99 far 0 90 0 - 7.6-7.7 QB GLU 54 - H GLU 99 far 0 85 0 - 8.7-9.3 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 1.9-1.9 2.1/1191=85, 4.3=76...(5) HG2 GLN 101 - H GLU 99 far 0 97 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 97 98 100 99 5.6-5.6 4.1/224=77, 1613/4.3=62...(6) QD1 ILE 100 + H GLU 99 OK 96 97 100 99 4.8-5.0 2725/3.4=81, 3488/224=76...(5) HB3 LEU 96 - H GLU 99 poor 9 60 68 22 5.7-5.8 1139/453=14, 232/224=8 QD2 LEU 122 - H GLU 99 far 0 76 0 - 5.8-8.6 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.3-7.7 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HE21 GLN 101 OK 99 100 100 99 2.7-2.8 3.5=77, 3.0/1197=42...(15) QG GLN 105 - HE21 GLN 101 far 0 60 0 - 6.8-7.4 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 7.7-7.9 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 1 assignment used, quality = 0.00: QB GLU 90 - HE21 GLN 101 far 0 60 0 - 9.2-9.7 Violated in 20 structures by 4.88 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLN 101 + HE21 GLN 101 OK 98 99 100 99 1.8-1.9 1.8/1197=61, 437/1194=56...(12) HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 3.5-3.5 3.5=88, 1.8/1194=75...(12) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.3-6.4 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.1-8.6 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 87 100 100 3.1-3.2 3.0/1194=67, 4.4=63...(13) HG LEU 93 - HE21 GLN 101 far 0 63 0 - 5.7-7.5 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.8-7.0 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 7.4-8.0 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.3-8.5 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 3 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 2.3-2.8 1206/1.7=69...(15) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 7.0-7.2 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 5.27 A increased from 4.96 A): 1 out of 2 assignments used, quality = 0.48: HB3 LEU 93 + HE21 GLN 101 OK 48 71 100 67 4.9-5.2 3.0/1865=35, 3.2/3291=32 QB ALA 115 - HE21 GLN 101 far 0 97 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 2 out of 5 assignments used, quality = 0.92: HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 2.8-3.4 1.8/1198=77, 1208/1.7=54...(16) QQG VAL 104 + HE21 GLN 101 OK 65 68 100 95 4.7-4.9 4093/3.5=46...(9) QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 5.5-5.8 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.2-8.5 QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 7.4-7.5 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 4.1-4.4 3503/1194=73...(21) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 4.5-4.9 2.1/1201=85, 3.2/1198=81...(18) Violated in 0 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.75 A increased from 3.53 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.7-3.7 3.5=100 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 7.2-7.7 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 8.2-8.4 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 4.1-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 94 95 100 100 3.3-3.4 4.4=60, 437/3.5=58...(13) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 7.2-7.3 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 9.2-9.7 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 2 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 4.0-4.1 4.4=95, ~1194=53...(12) HB2 LEU 93 - HE22 GLN 101 far 0 100 0 - 5.9-6.9 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 3.9-4.3 1198/1.7=84, 4096/3.5=71...(15) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 8.6-8.7 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 - 8.8-9.1 Violated in 20 structures by 3.48 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 5.22 A increased from 4.92 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 96 + HE22 GLN 101 OK 90 90 100 100 4.5-5.1 1.8/1206=92, ~1198=76...(16) QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 7.0-7.3 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 8.8-8.9 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.50 A increased from 5.28 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 5.3-5.7 1201/1.7=92, 3503/3.5=85...(17) Violated in 7 structures by 0.05 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 102 + H ALA 102 OK 94 97 100 97 2.0-2.1 1795=91, 1794/230=36...(6) HB3 LEU 118 - H ALA 102 far 0 97 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.28 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.94: QQG VAL 104 + H ALA 102 OK 94 96 100 98 4.0-4.1 1586/2.9=56, 3583/230=49...(9) QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.1-6.2 QG2 ILE 100 - H ALA 102 far 0 90 0 - 5.2-5.3 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.4-7.3 QD1 ILE 100 - H ALA 102 far 0 100 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.49 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 5.1-5.3 3331/3.6=83...(8) Violated in 0 structures by 0.00 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.63 A increased from 3.23 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 99 100 100 99 3.5-3.6 1.8/1214=78, 3533=69...(9) HG3 GLN 101 + H ALA 102 OK 99 100 100 99 3.8-4.0 3.0/1214=59, 4104=47...(11) QB GLU 99 - H ALA 102 far 0 97 0 - 5.6-5.7 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.3-7.5 QG PRO 126 - H ALA 102 far 0 97 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.94: HB3 GLN 101 + H ALA 102 OK 94 97 100 97 2.3-2.3 3530=53, 1.8/3533=52...(10) HB3 ARG 103 - H ALA 102 far 0 73 0 - 6.0-6.2 HB VAL 104 - H ALA 102 far 0 71 0 - 6.2-7.3 HB2 LEU 93 - H ALA 102 far 0 97 0 - 8.5-9.5 HG LEU 122 - H ALA 102 far 0 99 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.76 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 3.5-3.7 2.1/1216=89, 3605=88...(9) HG2 GLN 101 - H GLN 105 far 0 89 0 - 5.0-5.3 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 5 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.1-2.1 3603=66, 2.1/1215=39...(8) HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.8-6.2 HB2 LEU 118 - H GLN 105 far 0 76 0 - 6.9-8.1 QG PRO 126 - H GLN 105 far 0 57 0 - 8.1-9.7 QB GLU 114 - H GLN 105 far 0 90 0 - 9.3-9.7 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 - 4.5-7.8 HB2 ARG 103 - H GLN 105 far 0 99 0 - 4.8-5.0 HB2 PRO 109 - H GLN 105 far 0 96 0 - 7.4-8.0 HB3 PRO 126 - H GLN 105 far 0 81 0 - 8.3-9.7 Violated in 20 structures by 1.13 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.8-4.9 2.1/513=93, 1794/495=76...(6) Violated in 0 structures by 0.00 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 99 1.9-2.2 3.7=69, 3582/637=49...(13) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.1-5.1 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.4-6.7 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.5-5.8 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.00 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLN 105 OK 99 99 100 100 4.7-4.9 3359=96, 3591/1219=91...(8) Violated in 0 structures by 0.00 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.97: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.3 2.9=100 HG2 GLN 101 + HE21 GLN 105 OK 67 97 100 69 2.1-3.0 1228/1.7=28...(6) HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.99: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.7-3.8 3.9=100 HB2 GLN 101 + HE21 GLN 105 OK 45 63 95 75 4.2-4.6 3.0/1221=31, ~1229=21...(6) HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.7-7.6 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 102 + HE21 GLN 105 OK 87 87 100 100 4.8-5.5 2.1/496=90, ~1588=64...(6) QB ALA 115 - HE21 GLN 105 far 2 76 3 - 6.0-6.8 Violated in 2 structures by 0.00 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.65 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 99 3.8-4.4 2.1/1342=66, 1230/1.7=62...(8) HB3 LEU 96 - HE21 GLN 105 far 2 100 3 - 4.9-6.2 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 6.0-6.7 QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 6.3-7.0 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 8.6-9.6 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 5 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.8-2.9 4.0=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.4-7.8 HG2 PRO 109 - H GLY 106 far 0 93 0 - 6.8-7.2 QG PRO 126 - H GLY 106 far 0 73 0 - 7.6-8.5 QB GLU 114 - H GLY 106 far 0 78 0 - 9.6-9.9 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 4.6-4.7 4.6=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.7-8.0 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 2.3-3.3 2.9=100 HG2 GLN 101 + HE22 GLN 105 OK 85 97 100 88 2.0-3.7 1221/1.7=36, 1.8/1229=33...(8) HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 9.9-11.4 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 3 assignments used, quality = 0.94: HG3 GLN 101 + HE22 GLN 105 OK 84 97 100 87 2.5-3.6 1.8/1228=44, 4100=43...(6) HB2 GLN 101 + HE22 GLN 105 OK 63 99 90 71 4.3-5.8 3.0/1228=35, 3.0/4100=28...(5) QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.91: QD1 LEU 93 + HE22 GLN 105 OK 88 89 100 99 2.9-3.2 1224/1.7=80, 2.1/1231=68...(9) HB3 LEU 96 + HE22 GLN 105 OK 23 100 48 49 4.9-6.7 3333/1228=22, 390/521=16...(4) QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 5.5-6.3 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 5.7-6.5 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 7.6-8.8 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 2.7-4.1 1342/1.7=72, 2.1/1230=66...(11) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.99 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 2.0-3.9 2.1/1233=88, 4.5=70...(12) 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 2.1-2.5 3.4=86, 2.1/1232=45...(7) HB2 PRO 126 - H GLN 107 far 0 97 0 - 7.2-8.4 QG GLU 125 - H GLN 407 far 0 85 0 - 8.3-54.2 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 104 - H GLN 107 far 0 97 0 - 4.6-6.0 HB2 PRO 109 - H GLN 107 far 0 92 0 - 6.0-6.6 HB2 ARG 103 - H GLN 107 far 0 83 0 - 6.3-7.1 HG LEU 93 - H GLN 107 far 0 81 0 - 7.0-9.6 HB3 PRO 126 - H GLN 107 far 0 99 0 - 7.1-8.8 HB3 GLN 101 - H GLN 107 far 0 71 0 - 9.6-9.8 Violated in 20 structures by 1.66 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.21 A increased from 3.96 A): 1 out of 6 assignments used, quality = 0.63: QQG VAL 104 + H GLN 107 OK 63 68 100 92 3.6-4.3 2.6/528=68, 3.7/509=42...(8) QD1 LEU 122 - H GLN 107 poor 14 60 23 - 4.4-5.5 QD2 LEU 118 - H GLN 107 far 4 89 5 - 4.7-5.3 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.4-7.8 QD1 ILE 100 - H GLN 107 far 0 87 0 - 9.0-9.5 HB3 LEU 96 - H GLN 107 far 0 78 0 - 10.0-10.4 Violated in 1 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.3-2.7 2.7=100 QG GLN 107 - HE21 GLN 407 far 0 99 0 - 9.0-50.0 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 5 assignments used, quality = 0.00: HB2 PRO 126 - HE21 GLN 107 far 2 87 3 - 3.7-6.1 QG GLU 125 - HE21 GLN 107 far 0 68 0 - 8.2-11.9 QG GLU 125 - HE21 GLN 407 far 0 68 0 - 8.4-54.3 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 8.9-10.6 HB2 PRO 126 - HE21 GLN 407 far 0 87 0 - 10.0-69.2 Violated in 20 structures by 1.96 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.74 A increased from 4.21 A): 1 out of 8 assignments used, quality = 0.91: HB VAL 104 + HE21 GLN 107 OK 91 97 95 99 3.8-6.5 3.0/489=72, ~488=50...(8) HB2 ARG 103 - HE21 GLN 107 poor 14 83 48 35 4.9-5.8 3.0/507=24, 1243/1.7=10...(4) HB3 PRO 126 - HE21 GLN 107 far 5 99 5 - 3.4-7.2 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 5.7-8.0 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.5-10.3 HB3 PRO 126 - HE21 GLN 407 far 0 99 0 - 9.1-70.7 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 9.2-10.6 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.5-11.2 Violated in 2 structures by 0.09 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 2.0-3.8 ~1244=58, 3586/489=53...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.88: QD2 LEU 118 + HE21 GLN 107 OK 68 89 78 99 3.5-4.6 3934/2.7=55, ~1244=45...(15) QQG VAL 104 + HE21 GLN 107 OK 63 68 95 97 3.0-5.3 2.6/489=51, 1.9/1238=42...(14) QD1 LEU 122 - HE21 GLN 107 lone 9 60 100 15 2.1-3.3 452/489=9, 456/1238=5 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.6-6.9 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 7.0-7.9 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.9-10.9 QD1 LEU 122 - HE21 GLN 407 far 0 60 0 - 9.7-37.6 QD2 LEU 118 - HE21 GLN 407 far 0 89 0 - 9.8-37.2 Violated in 1 structures by 0.05 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.58 A increased from 4.08 A): 1 out of 4 assignments used, quality = 0.28: HB2 PRO 126 + HE22 GLN 107 OK 28 87 100 32 3.8-4.5 1.8/1243=31 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 7.9-9.7 QG GLU 125 - HE22 GLN 107 far 0 68 0 - 8.5-10.6 QG GLU 125 - HE22 GLN 407 far 0 68 0 - 9.6-54.1 Violated in 0 structures by 0.00 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.3-3.5 2.7=100 QG GLN 107 - HE22 GLN 407 far 0 92 0 - 8.4-49.8 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 3 out of 8 assignments used, quality = 0.98: HB VAL 104 + HE22 GLN 107 OK 89 97 93 99 4.2-5.5 3.0/488=66, 1238/1.7=64...(10) HB3 PRO 126 + HE22 GLN 107 OK 73 99 95 78 4.2-5.7 1.8/1241=78 HB2 ARG 103 + HE22 GLN 107 OK 22 83 100 26 3.8-4.6 ~507=17, 1238/1.7=10 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 7.1-7.9 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 8.1-10.7 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.8-10.0 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.2-9.7 HB3 PRO 126 - HE22 GLN 407 far 0 99 0 - 9.3-70.5 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.61: QD1 LEU 118 + HE22 GLN 107 OK 61 63 100 98 3.0-3.6 3936/2.7=40, 2.1/3914=40...(12) QD2 LEU 118 - HE22 GLN 107 far 0 97 0 - 4.8-5.1 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.2-5.9 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.4-6.9 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.7-9.5 QD2 LEU 118 - HE22 GLN 407 far 0 97 0 - 9.4-37.0 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 2 out of 2 assignments used, quality = 0.96: QG GLN 107 + H ARG 108 OK 94 95 100 100 3.6-4.7 4.9=97, 1424/3.6=76...(5) QG GLN 105 + H ARG 108 OK 31 71 63 70 5.0-6.0 3.5/500=70 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 2 assignments used, quality = 0.00: QG GLU 125 - H ARG 408 far 0 68 0 - 7.4-53.6 HB2 PRO 126 - H ARG 108 far 0 87 0 - 9.7-10.4 Violated in 20 structures by 5.55 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.19 A increased from 4.89 A): 1 out of 4 assignments used, quality = 0.82: HG2 PRO 109 + H ARG 108 OK 82 83 100 100 4.5-5.0 2.3/501=96, 2.3/3709=82...(5) HB2 LEU 118 - H ARG 108 far 0 100 0 - 6.0-7.1 QB GLU 114 - H ARG 108 far 0 96 0 - 6.7-7.0 QG GLU 90 - H ARG 108 far 0 93 0 - 10.0-12.3 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 5 assignments used, quality = 0.00: HG LEU 118 - H ARG 108 far 0 93 0 - 6.4-7.4 HB3 ARG 103 - H ARG 108 far 0 100 0 - 7.5-8.1 HG LEU 122 - H ARG 108 far 0 93 0 - 8.6-10.3 HB3 GLU 125 - H ARG 408 far 0 92 0 - 8.9-70.0 HB2 LEU 93 - H ARG 108 far 0 97 0 - 9.2-9.8 Violated in 20 structures by 2.29 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 2.9-3.7 3.9=100 HG3 PRO 109 - H ARG 108 far 0 63 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 - H ARG 108 far 0 90 0 - 9.8-10.7 Violated in 20 structures by 6.38 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 118 + H ARG 108 OK 92 100 95 97 4.5-5.5 3933/4.0=72, 3939/501=63...(5) QD1 LEU 118 + H ARG 108 OK 77 81 100 96 3.3-4.2 3935/4.0=60, 3940/501=58...(6) QD1 LEU 93 - H ARG 108 far 2 73 3 - 5.4-6.0 QG2 ILE 100 - H ARG 108 far 0 97 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.35 A increased from 5.04 A): 1 out of 2 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 99 5.2-5.3 3868/537=74, 3867/3.6=69...(6) QG GLN 105 - H GLY 110 far 0 76 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 89 - H GLY 110 far 0 71 0 - 6.4-7.1 HG3 GLU 114 - H GLY 110 far 0 60 0 - 6.7-6.8 HG3 GLU 85 - H GLY 110 far 0 87 0 - 9.2-10.8 Violated in 20 structures by 1.37 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.98: HG2 PRO 109 + H GLY 110 OK 88 99 100 89 3.6-3.7 2.3/1255=59, 1.8/1256=47...(7) QB GLU 114 + H GLY 110 OK 82 100 85 97 4.2-4.4 1260/537=63, 3856/3.6=43...(11) QG GLU 90 - H GLY 110 far 0 63 0 - 7.2-10.0 QB GLN 105 - H GLY 110 far 0 89 0 - 7.5-8.3 HB2 LEU 118 - H GLY 110 far 0 98 0 - 8.7-9.2 QB GLU 85 - H GLY 110 far 0 97 0 - 8.8-9.8 HB2 PRO 112 - H GLY 110 far 0 93 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 99 2.9-3.1 4.3=82, 2.3/1256=53...(11) HG LEU 118 - H GLY 110 far 0 81 0 - 7.2-7.8 HB2 LEU 93 - H GLY 110 far 0 89 0 - 7.3-8.2 HB3 GLU 125 - H GLY 410 far 0 78 0 - 8.4-65.8 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.4-8.5 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.6-10.0 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 2 assignments used, quality = 0.80: HG3 PRO 109 + H GLY 110 OK 80 81 100 99 1.9-2.1 2.3/1255=87, 1262/537=67...(11) HB2 ARG 108 - H GLY 110 far 0 99 0 - 5.5-6.1 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + H GLY 110 OK 86 100 95 91 5.2-5.9 3689/4.3=51, 3917/540=44...(6) QD1 LEU 118 + H GLY 110 OK 75 81 100 93 4.8-5.5 3924/3.6=62, 3689/4.3=34...(7) QD1 LEU 93 + H GLY 110 OK 68 73 100 93 3.9-4.3 1265/537=71...(5) QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.9-9.1 QG2 ILE 100 - H GLY 110 far 0 97 0 - 9.9-10.3 QD2 LEU 86 - H GLY 110 far 0 81 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 89 + H GLY 110 OK 98 99 100 99 2.8-3.7 3194/537=71, 3713/2.9=69...(5) QD2 LEU 93 + H GLY 110 OK 58 97 88 69 5.1-5.5 3266/1256=49...(4) Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.9-3.0 2.5/1260=88, 3868=76...(7) HG2 GLU 85 - H SER 111 far 0 100 0 - 8.3-9.9 QG GLN 105 - H SER 111 far 0 98 0 - 8.3-9.8 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 = 0.98: QB GLU 114 + H SER 111 OK 98 100 100 98 2.8-3.1 3857=66, 2.5/1259=35...(12) HG2 PRO 109 - H SER 111 far 0 99 0 - 4.3-4.4 QB GLU 85 - H SER 111 far 0 97 0 - 6.9-7.9 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.1 QG GLU 90 - H SER 111 far 0 63 0 - 7.6-10.3 HB2 LEU 118 - H SER 111 far 0 98 0 - 9.1-9.5 QB GLN 105 - H SER 111 far 0 89 0 - 9.4-10.2 Violated in 1 structures by 0.00 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.2 2.3/553=62, 2.3/1262=53...(13) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.80: HG3 PRO 109 + H SER 111 OK 80 81 100 100 3.0-3.1 2.3/1261=84, 2.3/3702=62...(11) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.7-8.5 HB2 LEU 62 - H SER 111 far 0 89 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 99 3.5-3.9 1284/566=74...(11) HG LEU 62 - H SER 111 far 0 63 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.96 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 89 + H SER 111 OK 80 81 100 99 2.6-4.0 3194=64, 3737/2.9=62...(9) QD2 LEU 93 - H SER 111 far 0 100 0 - 5.2-5.6 Violated in 1 structures by 0.00 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.91 A increased from 4.62 A): 1 out of 5 assignments used, quality = 0.73: QD1 LEU 93 + H SER 111 OK 73 89 100 82 4.6-4.9 3270/1262=46...(6) QD2 LEU 118 - H SER 111 poor 20 100 20 - 5.3-5.8 QD1 LEU 118 - H SER 111 far 12 93 13 - 5.4-6.0 QG1 VAL 88 - H SER 111 far 0 97 0 - 7.2-7.4 QD2 LEU 86 - H SER 111 far 0 63 0 - 9.4-10.1 Violated in 2 structures by 0.00 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 2.5-3.7 3.0/1268=69, 3818=68...(12) HG2 GLN 59 - H GLU 113 far 0 78 0 - 7.7-10.1 QB GLU 90 - H GLU 113 far 0 98 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.08 A increased from 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.9-3.9 3820=95, 1.8/1266=83...(11) HG3 GLU 81 - H GLU 113 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 97 2.2-2.4 1.8/3827=53, 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): 2 out of 7 assignments used, quality = 1.00: HB3 PRO 112 + H GLU 113 OK 98 100 100 98 4.1-4.2 4.3=62, 3.0/549=55...(10) HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.5-3.6 3827=91, 1.8/1268=87...(10) HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.3-5.6 QB ALA 61 - H GLU 113 far 0 95 0 - 7.9-8.2 HG LEU 118 - H GLU 113 far 0 63 0 - 8.2-8.4 HB2 LEU 93 - H GLU 113 far 0 73 0 - 9.0-10.0 HB3 GLU 125 - H GLU 413 far 0 60 0 - 9.7-60.5 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.05 A increased from 4.76 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.7-4.9 3.1/564=81, 982/544=66...(11) HG LEU 62 + H GLU 113 OK 52 100 53 100 3.9-6.2 2.1/1274=84, 2.1/1275=81...(10) Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.4-4.6 1663=96, 1623/3.0=87...(12) 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 - 7.0-7.9 QD2 LEU 86 - H GLU 113 far 0 95 0 - 9.9-10.3 Violated in 20 structures by 2.06 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 113 far 0 93 0 - 6.6-8.9 QD1 LEU 87 - H GLU 113 far 0 63 0 - 8.4-9.9 Violated in 20 structures by 1.75 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H GLU 113 OK 100 100 100 100 3.0-4.4 3837/3.0=77, 2307=77...(17) Violated in 0 structures by 0.00 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 4.0-4.7 2316=94, 2.1/1274=80...(18) Violated in 0 structures by 0.00 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.9-2.4 2.5/1277=70, 3869=68...(9) HG2 GLU 85 - H GLU 114 far 0 78 0 - 7.2-8.9 QG GLN 107 - H GLU 114 far 0 68 0 - 8.9-9.8 HB2 PRO 58 - H GLU 114 far 0 85 0 - 9.4-9.7 HG2 GLU 81 - H GLU 114 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 7 assignments used, quality = 0.88: QB GLU 114 + H GLU 114 OK 88 90 100 98 2.7-2.8 3.5=59, 2.5/1276=44...(13) HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.5-5.7 HG2 PRO 109 - H GLU 114 far 0 99 0 - 6.0-6.3 QB GLU 85 - H GLU 114 far 0 71 0 - 7.0-7.8 HB3 PRO 58 - H GLU 114 far 0 76 0 - 8.1-8.3 HB2 LEU 118 - H GLU 114 far 0 76 0 - 8.8-9.2 QB GLN 59 - H GLU 114 far 0 96 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.47 A increased from 4.61 A): 1 out of 5 assignments used, quality = 0.88: QD2 LEU 118 + H GLU 114 OK 88 89 100 99 5.2-5.4 3882/2.9=89, 3917/534=77...(6) QQG VAL 104 - H GLU 114 far 0 68 0 - 6.3-7.3 QG1 VAL 88 - H GLU 114 far 0 98 0 - 6.6-6.7 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.3-9.9 QG2 ILE 100 - H GLU 114 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.90 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.75: QD2 LEU 89 + H GLU 114 OK 75 76 100 98 4.6-4.8 1287/534=87...(5) QD1 LEU 65 - H GLU 114 far 0 99 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.59 A increased from 3.38 A): 2 out of 9 assignments used, quality = 0.98: HB3 GLU 113 + H GLU 114 OK 95 100 100 96 3.2-3.5 1.8/3828=66, 4.6=48...(5) HB3 PRO 109 + H GLU 114 OK 53 65 100 81 3.8-4.0 1283/534=49, ~3856=21...(8) HB3 PRO 112 - H GLU 114 far 0 100 0 - 6.2-6.3 HG LEU 118 - H GLU 114 far 0 81 0 - 6.5-6.8 HB3 GLU 125 - H GLU 414 far 0 78 0 - 7.1-63.1 HB2 ARG 124 - H GLU 414 far 0 90 0 - 8.6-61.1 QB ALA 61 - H GLU 114 far 0 83 0 - 8.9-9.3 HB2 LEU 93 - H GLU 114 far 0 89 0 - 9.6-10.5 HB3 GLU 81 - H GLU 114 far 0 68 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 3.4-3.9 2.5/1282=85, 3870=83...(11) HB2 PRO 58 - H ALA 115 far 0 96 0 - 7.8-8.1 HG2 GLU 85 - H ALA 115 far 0 92 0 - 8.8-10.5 QG GLN 105 - H ALA 115 far 0 100 0 - 8.9-10.4 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 7 assignments used, quality = 0.97: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.5-2.7 3859=65, 1277/534=53...(15) HG2 PRO 109 - H ALA 115 far 12 100 13 - 3.7-3.9 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.6-5.8 HB2 LEU 118 - H ALA 115 far 0 90 0 - 7.1-7.4 QB GLU 85 - H ALA 115 far 0 87 0 - 8.3-9.1 QB GLN 59 - H ALA 115 far 0 100 0 - 9.1-9.6 QB GLN 105 - H ALA 115 far 0 97 0 - 9.5-10.4 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 6 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.3-2.4 1.8/3704=56, 3701=43...(19) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.4-5.6 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.9-6.0 QB ALA 61 - H ALA 115 far 0 99 0 - 8.0-8.4 HG LEU 96 - H ALA 115 far 0 71 0 - 8.9-9.9 HB2 ARG 124 - H ALA 415 far 0 100 0 - 9.9-61.8 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 98 2.1-2.2 3.1=78, 1691/565=31...(17) HG LEU 62 - H ALA 115 far 0 63 0 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.24 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 4.1-4.3 3.0/565=80, 4.7/1284=56...(10) Violated in 4 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.34 A increased from 4.08 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.7-4.2 3917=98, 3937/3.0=72...(15) QD1 LEU 118 + H ALA 115 OK 81 81 100 100 4.2-4.4 2.1/3917=73, 3942/3.0=65...(15) QD1 LEU 93 - H ALA 115 far 0 73 0 - 5.1-5.3 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.7-6.9 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.72: QD2 LEU 89 + H ALA 115 OK 72 76 100 94 3.5-3.7 1680/3.1=69...(6) QD1 LEU 65 - H ALA 115 far 0 99 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 5.09 A increased from 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 115 OK 100 100 100 100 4.8-5.1 978/565=74, 1619/1285=71...(7) Violated in 2 structures by 0.00 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 5.50 A increased from 4.69 A): 1 out of 3 assignments used, quality = 0.73: HB2 ASP 120 + H ALA 117 OK 73 73 100 100 5.1-5.4 3900/2.9=71, ~1485=71...(7) HB2 ASP 120 - H ALA 417 far 0 73 0 - 9.4-56.1 QB TYR 52 - H ALA 117 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 5.50 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 58 + H ALA 117 OK 99 100 100 100 5.6-5.9 2132/1294=88...(6) HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.5-6.8 Violated in 20 structures by 0.30 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 5.50 A increased from 4.41 A): 2 out of 4 assignments used, quality = 0.91: HG2 PRO 58 + H ALA 117 OK 79 83 100 96 5.3-5.6 2.3/1290=77...(5) HB VAL 119 + H ALA 117 OK 58 60 100 97 4.8-6.0 2.1/1298=85, 3960/3.6=49...(6) HG3 GLU 114 - H ALA 117 far 11 60 18 - 6.1-6.2 HG3 GLU 113 - H ALA 117 far 0 89 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.83 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.95: QB GLU 114 + H ALA 117 OK 95 96 100 99 4.7-4.9 2.5/577=90, 3860/533=57...(8) HB2 LEU 118 - H ALA 117 far 0 100 0 - 5.6-5.8 HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.1-6.7 QB GLN 59 - H ALA 117 far 0 90 0 - 7.0-7.5 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.8-8.0 Violated in 1 structures by 0.00 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.95: HG LEU 118 + H ALA 117 OK 95 99 100 96 3.4-3.5 3912/574=77, 2.1/1297=43...(6) HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.7-5.9 HB3 GLU 125 - H ALA 417 far 0 99 0 - 7.2-64.9 HG LEU 122 - H ALA 117 far 0 99 0 - 7.4-7.9 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 99 2.8-3.0 1659=90, 981/533=49...(14) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 4.65 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 115 + H ALA 117 OK 100 100 100 100 4.4-4.5 982/533=85, 4.7/1294=63...(9) HG LEU 62 - H ALA 117 far 0 99 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.1 1695=100, 1694/574=42...(8) QB ALA 117 - H ALA 417 far 0 100 0 - 9.0-31.8 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 118 + H ALA 117 OK 95 97 100 99 3.4-3.7 3916/574=80, 2.1/1293=76...(6) QD1 LEU 118 + H ALA 117 OK 58 63 100 92 4.6-4.8 2.1/1293=76, 4.9/574=58...(4) QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.1-7.7 QD1 ILE 100 - H ALA 117 far 0 73 0 - 8.6-9.4 QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 5.12 A increased from 4.55 A): 1 out of 1 assignment used, quality = 0.54: QG1 VAL 119 + H ALA 117 OK 54 65 100 83 3.4-5.1 3883/3.6=46...(6) Violated in 0 structures by 0.00 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.40 A increased from 5.09 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 117 OK 100 100 100 100 4.9-5.2 1619/1294=98, 978/533=81...(6) Violated in 0 structures by 0.00 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 18 assignments used, quality = 0.95: QB ARG 123 + H ARG 123 OK 93 96 100 97 2.2-2.6 3.5=60, 2.5/1301=40...(14) HG LEU 122 + H ARG 123 OK 36 65 68 81 3.0-4.5 3.0/1884=24, 4.3/3985=24...(11) HG LEU 118 - H LEU 118 poor 20 24 100 80 1.6-1.8 4.8=23, 888/3.0=21...(9) HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.6-5.0 HB3 GLU 125 - H ARG 123 far 0 68 0 - 5.1-7.0 HG LEU 122 - H LEU 118 far 0 24 0 - 5.3-6.1 HB3 PRO 126 - H ARG 123 far 0 83 0 - 5.6-8.1 HB VAL 104 - H LEU 118 far 0 46 0 - 5.8-6.3 HB3 GLU 125 - H LEU 418 far 0 26 0 - 6.4-67.2 HB VAL 104 - H ARG 123 far 0 100 0 - 7.4-10.1 QB ARG 123 - H LEU 418 far 0 41 0 - 7.8-44.6 HG LEU 118 - H ARG 123 far 0 65 0 - 8.1-8.8 HB3 PRO 126 - H LEU 118 far 0 33 0 - 8.7-10.9 QB ARG 123 - H LEU 118 far 0 41 0 - 8.8-9.7 HG LEU 118 - H ARG 423 far 0 65 0 - 9.2-61.5 HG LEU 122 - H LEU 418 far 0 24 0 - 9.3-61.4 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.8-13.2 HB3 PRO 126 - H LEU 418 far 0 33 0 - 9.9-67.3 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 12 assignments used, quality = 0.99: HG2 ARG 123 + H ARG 123 OK 98 100 100 98 2.0-3.2 2.5/4048=52, 3565=50...(11) HB2 LEU 122 + H ARG 123 OK 20 73 30 92 2.8-4.4 3.0/3985=43, 4.5=36...(11) HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.5-6.6 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.1-7.5 HG2 ARG 103 - H ARG 123 far 0 98 0 - 6.2-7.6 HB ILE 100 - H ARG 123 far 0 98 0 - 7.0-9.3 HB2 LEU 122 - H LEU 418 far 0 28 0 - 8.2-63.9 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.3-8.8 HB3 ARG 124 - H LEU 418 far 0 27 0 - 8.6-67.7 HG2 ARG 123 - H LEU 418 far 0 46 0 - 9.6-59.9 HG2 ARG 103 - H LEU 118 far 0 43 0 - 9.9-10.6 HB ILE 100 - H LEU 118 far 0 43 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 4.33 A increased from 3.65 A): 5 out of 13 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 123 OK 98 99 100 100 4.5-4.9 3995/603=68, 4014/4.5=63...(10) QD2 LEU 122 + H ARG 123 OK 98 98 100 100 3.1-4.8 3991/593=64, 4.1/3985=58...(11) QD1 ILE 100 + H ARG 123 OK 88 100 95 92 3.1-5.2 3484/2.9=52, 2729/612=43...(10) QQG VAL 104 + H LEU 118 OK 30 46 100 67 3.8-4.9 3593/4.1=53, 3578/3.0=15...(4) QG2 ILE 100 + H ARG 123 OK 20 76 43 63 4.4-5.9 ~3484=25, ~4039=16...(7) QD1 LEU 122 - H LEU 118 poor 16 44 88 42 4.5-5.3 ~4004=36, ~528=9 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.3-7.0 QQG VAL 104 - H ARG 123 far 0 100 0 - 6.2-7.8 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.3-6.8 QD1 ILE 100 - H LEU 118 far 0 46 0 - 7.7-8.4 QD1 LEU 122 - H LEU 418 far 0 44 0 - 8.7-34.8 QD2 LEU 122 - H LEU 418 far 0 43 0 - 9.2-34.3 QD1 LEU 122 - H ARG 423 far 0 99 0 - 9.8-37.3 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 11 assignments used, quality = 0.98: HB2 LEU 118 + H LEU 118 OK 98 100 100 98 3.0-3.3 4.1=57, 3.0/3912=48...(10) QB GLU 114 - H LEU 118 far 0 100 0 - 5.0-5.3 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.5-6.2 HB2 LEU 118 - H ARG 123 far 0 46 0 - 7.5-8.2 HG3 PRO 97 - H ARG 123 far 0 34 0 - 7.7-10.4 QB GLU 114 - H ARG 423 far 0 46 0 - 8.1-43.1 HB2 LEU 118 - H ARG 423 far 0 46 0 - 8.1-64.4 QB GLN 59 - H LEU 118 far 0 98 0 - 8.9-9.4 HB2 LEU 118 - H LEU 418 far 0 100 0 - 9.5-63.0 QB GLN 105 - H LEU 118 far 0 73 0 - 9.7-10.6 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 99 2.5-2.6 1694=97, 1695/574=65 QB ALA 117 - H ARG 423 far 0 46 0 - 4.8-34.6 QB ALA 117 - H ARG 123 far 0 46 0 - 7.8-8.5 QB ALA 117 - H LEU 418 far 0 100 0 - 7.9-33.6 QG ARG 108 - H LEU 118 far 0 97 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 11 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.8-2.2 3916=85, 2.1/3921=57...(12) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.4-3.5 2.1/3916=61, 3921=61...(13) QG2 ILE 100 - H ARG 123 far 0 42 0 - 4.4-5.9 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.3-6.8 QD2 LEU 118 - H ARG 423 far 0 46 0 - 6.6-35.7 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.2-8.2 QD1 LEU 93 - H LEU 118 far 0 73 0 - 7.6-8.0 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.9-8.6 HB3 LEU 96 - H ARG 123 far 0 43 0 - 8.9-10.8 QD1 LEU 118 - H ARG 423 far 0 32 0 - 9.1-35.1 QD2 LEU 118 - H LEU 418 far 0 100 0 - 9.4-34.5 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 PHE 92 - H VAL 119 far 0 81 0 - 9.1-9.5 HB3 PHE 92 - H VAL 119 far 0 57 0 - 9.6-10.1 Violated in 20 structures by 3.07 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - H VAL 119 far 0 97 0 - 8.5-9.0 Violated in 20 structures by 4.54 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 2 92 3 - 4.7-6.5 HG3 GLN 59 - H VAL 119 far 0 100 0 - 7.9-8.8 Violated in 20 structures by 1.47 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.89: HB VAL 119 + H VAL 119 OK 89 90 100 98 2.3-2.7 3967=74, 2.1/1312=67...(8) HG2 PRO 58 - H VAL 119 far 0 99 0 - 4.6-5.7 QG GLU 54 - H VAL 119 far 0 97 0 - 8.6-9.2 HG2 PRO 97 - H VAL 119 far 0 57 0 - 9.2-9.8 HG3 GLU 114 - H VAL 119 far 0 90 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 4.24 A increased from 3.39 A): 1 out of 1 assignment used, quality = 0.71: HB2 LEU 118 + H VAL 119 OK 71 71 100 100 4.0-4.1 1.8/1311=92, 4.5=82...(6) Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.68: HB3 LEU 118 + H VAL 119 OK 68 73 100 93 2.7-3.2 1.8/1310=52, 4.5=46...(6) 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 1.7-2.6 3969=98, 2.1/1309=58...(11) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.69 A increased from 3.28 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + H VAL 119 OK 95 97 100 97 3.9-4.0 3916/531=59, 3.2/1311=57...(6) QD1 LEU 118 + H VAL 119 OK 93 99 100 94 2.9-3.7 3921/531=57, 3.2/1311=57...(6) QG2 ILE 100 - H VAL 119 far 9 71 13 - 4.1-4.6 QD1 LEU 93 - H VAL 119 far 0 97 0 - 7.2-7.7 HB3 LEU 96 - H VAL 119 far 0 100 0 - 7.8-8.5 QD2 LEU 118 - H VAL 419 far 0 97 0 - 9.5-33.6 Violated in 0 structures by 0.00 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 5.05 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 4.4-4.9 3319/1312=86...(8) Violated in 0 structures by 0.00 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 = 0.99: QD2 LEU 96 + H VAL 119 OK 99 99 100 100 5.0-6.0 3351=98, 3949/1312=95...(8) Violated in 7 structures by 0.12 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.79: HB VAL 119 + H GLY 121 OK 62 100 65 95 4.8-5.8 3968/597=63, 3.0/621=61...(4) HG2 PRO 58 + H GLY 121 OK 45 99 53 86 4.7-6.0 1486/1493=49, 1566=36...(5) QG GLU 54 - H GLY 121 far 0 100 0 - 8.5-9.7 HG2 PRO 58 - H GLY 421 far 0 99 0 - 9.0-58.5 Violated in 15 structures by 0.16 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.4-4.0 1324/592=81, 3607/2.5=55...(11) HB3 GLU 125 - H GLY 121 far 0 100 0 - 5.5-10.0 HG LEU 118 - H GLY 121 far 0 100 0 - 5.5-5.9 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.3-8.0 HG LEU 118 - H GLY 421 far 0 100 0 - 8.2-61.1 HG LEU 122 - H GLY 421 far 0 100 0 - 9.0-63.4 Violated in 0 structures by 0.00 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.87 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 4.4-4.7 1326/592=93, 3.0/1318=76...(10) HB2 LEU 122 - H GLY 421 far 0 89 0 - 8.3-64.9 HG LEU 96 - H GLY 121 far 0 98 0 - 8.8-10.7 QB ALA 61 - H GLY 121 far 0 63 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.35 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 117 + H GLY 121 OK 96 100 100 96 4.5-5.3 4.6/619=71, 1490/1495=66 QB ALA 117 - H GLY 421 far 5 100 5 - 4.4-34.4 Violated in 0 structures by 0.00 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.39 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.82: QG1 VAL 119 + H GLY 121 OK 82 83 100 99 4.1-5.4 4.3/597=83, 3.2/621=80...(5) QG1 VAL 119 - H GLY 421 far 0 83 0 - 7.9-32.1 Violated in 2 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.70 A increased from 4.18 A): 2 out of 10 assignments used, quality = 0.95: QD1 LEU 122 + H GLY 121 OK 78 78 100 100 4.4-4.9 2.1/1318=83, 4.8/592=62...(9) QD2 LEU 122 + H GLY 121 OK 76 76 100 100 3.8-5.3 2.1/1318=83, 4.8/592=62...(9) QD2 LEU 118 - H GLY 121 far 2 73 3 - 5.3-6.1 QD1 ILE 100 - H GLY 121 far 0 97 0 - 5.4-6.7 QG2 ILE 100 - H GLY 121 far 0 98 0 - 5.4-6.2 QQG VAL 104 - H GLY 121 far 0 85 0 - 5.6-7.1 QD2 LEU 118 - H GLY 421 far 0 73 0 - 6.5-35.4 QD1 LEU 122 - H GLY 421 far 0 78 0 - 8.0-35.7 QD2 LEU 122 - H GLY 421 far 0 76 0 - 9.4-36.7 QQG VAL 104 - H GLY 421 far 0 85 0 - 9.7-18.6 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 4.9-5.7 1493/592=86, 3.0/614=82...(4) HB3 ASP 120 - H LEU 422 far 0 95 0 - 8.0-63.3 Violated in 2 structures by 0.03 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 122 + H LEU 122 OK 98 99 100 99 1.9-2.3 3.0/1326=44, 3988=42...(16) HB3 GLU 125 - H LEU 122 far 0 99 0 - 5.0-8.1 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.4-6.2 HG LEU 118 - H LEU 122 far 0 99 0 - 6.0-6.4 HG LEU 118 - H LEU 422 far 0 99 0 - 8.5-62.0 HG LEU 122 - H LEU 422 far 0 99 0 - 10.0-64.7 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 3 assignments used, quality = 0.87: HB2 LEU 122 + H LEU 122 OK 87 89 100 98 2.4-2.7 3.0/1324=45, 3986=44...(17) HG LEU 96 - H LEU 122 far 0 98 0 - 7.7-10.6 HB2 LEU 122 - H LEU 422 far 0 89 0 - 8.9-66.2 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-3.7 1.8/1326=94, 3.9=89...(18) HG12 ILE 100 - H LEU 122 far 0 100 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.31 A increased from 4.72 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.7-5.1 3.2/616=90, 2.1/3978=83...(5) QG1 VAL 119 - H LEU 422 far 0 100 0 - 8.9-33.2 Violated in 0 structures by 0.00 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.69 A increased from 3.10 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.3-3.6 3995=95, 2.1/1324=86...(19) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 2.4-3.6 2.1/1324=86, 3991=83...(19) QD1 ILE 100 - H LEU 122 far 7 100 8 - 4.0-5.5 QG2 ILE 100 - H LEU 122 far 6 76 8 - 4.2-5.4 QQG VAL 104 - H LEU 122 far 0 100 0 - 4.9-6.8 QD1 LEU 122 - H LEU 422 far 0 99 0 - 8.4-36.5 QQG VAL 104 - H LEU 422 far 0 100 0 - 9.8-19.3 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.46 A increased from 4.20 A): 2 out of 4 assignments used, quality = 0.99: QG GLU 125 + H GLU 125 OK 95 96 100 100 4.0-4.3 4.5=97, 2.5/1334=89, 4.5/606=43 HB2 PRO 126 + H GLU 125 OK 77 100 85 91 4.4-5.4 3.0/606=58, ~4082=39...(5) QG GLU 99 - H GLU 125 far 0 78 0 - 6.3-9.0 QB GLN 107 - H GLU 425 far 0 89 0 - 7.6-49.7 Violated in 0 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 3 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 3.5-3.8 3.8=100 QG PRO 126 + H GLU 125 OK 42 100 48 90 3.6-4.7 2.2/606=52, ~4082=40...(5) QB GLU 99 - H GLU 125 far 0 87 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.87: HB3 GLU 125 + H GLU 125 OK 87 99 100 88 3.1-3.2 3.8=71, 1337/589=34...(4) HG LEU 122 - H GLU 125 far 0 99 0 - 5.4-6.6 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.8-7.6 HG LEU 118 - H GLU 425 far 0 99 0 - 8.8-64.9 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 3.4-4.6 4.8=100 Violated in 0 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.70: HB3 ARG 124 + H GLU 125 OK 70 71 100 99 3.6-4.5 4.7=87, 3.0/605=85, 4.0/589=59 HB2 LEU 122 - H GLU 125 lone 0 73 60 1 4.8-6.2 HG2 ARG 103 - H GLU 125 far 0 98 0 - 5.8-6.7 HG2 ARG 123 - H GLU 125 far 0 100 0 - 5.9-6.8 HB ILE 100 - H GLU 125 far 0 98 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.02 A increased from 3.78 A): 1 out of 5 assignments used, quality = 0.56: HB3 GLU 125 + H ARG 124 OK 56 99 100 57 3.3-4.1 1334/589=57 HG LEU 122 - H ARG 124 far 0 99 0 - 5.2-6.1 HB3 ARG 103 - H ARG 124 far 0 97 0 - 7.3-8.2 HG LEU 118 - H ARG 424 far 0 99 0 - 9.0-63.8 HB3 GLU 113 - H ARG 424 far 0 98 0 - 9.7-58.2 Violated in 1 structures by 0.00 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 95 96 100 100 2.7-3.9 4.0=100 HG2 ARG 123 - H ARG 124 poor 19 97 25 80 4.2-5.4 4034/3.6=58, 4044/591=50 HG2 ARG 103 - H ARG 124 far 0 78 0 - 6.4-7.2 HB ILE 100 - H ARG 124 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.79: QG ARG 124 + H ARG 124 OK 79 81 100 98 2.4-4.0 4.5=68, 573/3.0=57...(7) Violated in 3 structures by 0.01 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.42 A increased from 5.10 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 122 + H ARG 124 OK 85 98 100 87 4.0-5.2 3992/591=60, 934/3.6=55 QD1 ILE 100 + H ARG 124 OK 84 100 98 87 4.4-6.0 3484/3.6=68, 4039/4.0=46...(4) QD1 LEU 122 - H ARG 124 far 5 99 5 - 6.0-6.3 QG2 ILE 100 - H ARG 124 far 0 76 0 - 6.3-7.3 QQG VAL 104 - H ARG 124 far 0 100 0 - 7.9-9.3 QQG VAL 104 - H ARG 424 far 0 100 0 - 10.0-21.0 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 4.2-6.0 1789/315=81, 2.1/283=71...(11) Violated in 19 structures by 0.37 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 99 3.8-5.0 2.1/1224=85, 1231/1.7=74...(8) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.57 A increased from 4.30 A): 2 out of 6 assignments used, quality = 0.79: HB3 GLU 53 + H GLU 54 OK 70 70 100 99 4.3-4.4 4.6=99 HB3 GLU 41 + H ARG 44 OK 31 83 45 85 5.0-5.7 3.0/128=73, 4.5/579=41 HB2 LEU 45 - H ARG 44 poor 19 83 23 - 4.8-6.1 HG3 ARG 123 - H GLU 54 far 0 55 0 - 5.8-7.9 QB ARG 48 - H ARG 44 far 0 99 0 - 6.0-6.9 QE MET 83 - H ARG 44 far 0 100 0 - 9.4-9.7 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 6 assignments used, quality = 0.79: QG GLU 54 + H GLU 54 OK 79 82 100 96 1.8-1.9 101/2.9=73, 4.6=64...(6) HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.3-6.7 HG2 PRO 97 - H GLU 54 far 0 63 0 - 6.7-7.3 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.1-9.4 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.6-9.5 HB VAL 119 - H GLU 54 far 0 81 0 - 8.6-9.2 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 = 1.00: HH2 TRP 72 + HE ARG 48 OK 100 100 100 100 2.9-4.7 134=100, 1982/2.5=26 QE PHE 47 + HE ARG 48 OK 68 71 100 97 2.0-2.8 2.2/1346=65, ~1981=48...(6) HZ2 TRP 72 - HE ARG 48 far 3 60 5 - 5.2-6.9 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 5.12 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.56: HZ PHE 47 + HE ARG 48 OK 56 83 100 67 4.2-4.9 2.2/1345=34, ~1982=34, ~1988=24 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.6-10.4 H LEU 86 - HE ARG 48 far 0 97 0 - 8.8-10.0 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 6 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 95 - HE ARG 48 far 0 90 0 - 7.2-8.6 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.4-8.6 HG LEU 45 - HE ARG 48 far 0 95 0 - 8.1-9.9 QG ARG 46 - HE ARG 48 far 0 85 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 6 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 - 6.4-9.8 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 7.8-10.3 QB LEU 84 - HE ARG 48 far 0 78 0 - 8.5-10.0 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 8.7-9.8 QE MET 83 - HE ARG 48 far 0 100 0 - 9.8-11.1 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 3.0-4.4 1173/2.5=96, 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 - 8.8-9.2 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 3 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 - 8.1-10.5 HG LEU 68 - HA PRO 38 far 0 99 0 - 8.4-14.1 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 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 7.6-12.1 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 61 65 100 94 2.5-3.5 3.9/51=72, 695/740=52...(4) HA ARG 44 - HA PRO 40 far 0 100 0 - 5.8-6.9 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 - 8.0-8.3 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-3.6 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 - 7.6-11.4 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-2.9 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 2.3-2.4 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 8.1-8.2 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.5-2.6 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.5-8.5 HG LEU 87 - HA GLU 41 far 0 95 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.42 A increased from 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 4.2=100 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 2.3-2.4 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 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.76 A increased from 2.59 A): 1 out of 1 assignment used, quality = 0.85: * HG2 GLU 41 + HB2 GLU 41 OK 85 100 100 85 2.4-2.7 3.0=78, 734/736=32 Violated in 0 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.5-2.6 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 8.3-9.3 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 8.6-9.2 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 3 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 - 3.6-3.8 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 2 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 OK 48 100 95 51 2.7-3.2 1504=20, 1.8/1510=18...(4) HA ALA 43 - QB ALA 42 far 0 96 0 - 3.6-3.8 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.8-8.4 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 2 out of 8 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + HA ALA 42 OK 30 94 43 75 2.5-5.2 2.1/1581=47, 3.0/1583=34...(5) QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 HG LEU 45 - HA ALA 43 far 0 99 0 - 5.4-8.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.9-9.1 QG ARG 74 - HA ALA 43 far 0 76 0 - 7.7-8.4 QG ARG 48 - HA ALA 42 far 0 92 0 - 7.9-10.1 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 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 4.2-5.7 HA LEU 68 - QB ALA 43 far 0 83 0 - 4.3-4.7 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 3 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 2.2-3.0 3.0=88, 884/883=31...(7) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 7.1-7.6 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 - 3.9-4.7 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.6-6.7 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.7-7.2 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 8.5-9.1 HG2 LYS 80 - HB2 LEU 62 far 0 99 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 4.2-5.3 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 2.3-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 5.2-6.9 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.5-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 6.5-7.0 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.5-8.0 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 7.7-8.3 HG LEU 118 - HA GLN 59 far 0 53 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.1 1167=95, 2.1/1170=65...(8) QG ARG 48 - HA ARG 46 far 0 60 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 3.1-3.4 1170=100, 2.1/52=88...(7) HB2 PHE 47 - HA ARG 46 far 0 85 0 - 6.0-6.0 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 2 out of 9 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.5-2.5 2.5=100 HA ILE 100 + HB3 ARG 103 OK 20 29 98 73 3.6-3.9 3455/1.8=30, 3548/3.0=27...(9) QA GLY 127 - HB3 ARG 103 far 1 54 3 - 3.9-8.1 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.5-5.9 QA GLY 127 - HB3 ARG 403 far 0 54 0 - 6.5-53.8 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 7.1-8.1 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-7.6 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.8-8.3 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 9.3-48.1 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 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 - 6.0-7.6 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.2 2.9=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.3-2.4 3.4=94, 3552/3.0=45...(14) HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.3-4.5 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 7.0-7.5 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 8.0-8.2 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 PHE 50 + HA PHE 47 OK 81 93 100 87 4.3-4.7 2013/2486=67, 2014/2379=61 QD ARG 46 - HA PHE 47 far 0 85 0 - 6.3-6.6 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 3.0-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.1-9.7 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 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 9.7-11.2 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 6.2-6.7 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.3-6.8 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 6.6-6.9 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 9.8-10.2 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 2.5-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.5-7.8 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 - 7.1-7.9 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 2.5-3.0 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 - 5.8-6.1 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.0-7.1 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.3-7.7 QD ARG 46 - HA PHE 50 far 0 100 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 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 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 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 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 5.2-5.7 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.1-8.6 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 2.2-3.0 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 2.2-3.0 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 2 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.3-2.3 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.3-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 7.2-7.4 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 6 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.6-2.6 3.0=100 QB ARG 123 - HA ALA 417 far 0 99 0 - 7.0-44.5 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.6-7.9 QB ARG 123 - HA ALA 117 far 0 99 0 - 8.2-9.2 HB VAL 104 - HA ALA 117 far 0 96 0 - 8.4-9.4 QB ARG 123 - HA GLU 53 far 0 100 0 - 8.7-10.2 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 4 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 3.3-3.4 3.4=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 6.2-6.4 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.9-8.3 HB2 LEU 118 - HA ALA 417 far 0 54 0 - 9.9-61.8 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 4 assignments used, quality = 1.00: * HA GLU 53 + QG GLU 53 OK 100 100 100 100 3.3-3.4 3.4=99, 2.9/2093=54...(8) HA THR 56 - QG GLU 53 far 0 83 0 - 4.2-4.5 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.9-6.1 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.7-7.0 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 2.1-2.1 2.5=100 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 9.1-9.6 QB ARG 123 - QG GLU 53 far 0 100 0 - 9.3-10.3 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 4 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 8.3-8.7 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 8.3-8.7 QB GLU 99 - HA GLU 54 far 0 63 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.6-2.7 2188=99, 1344/2.9=38...(7) HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.2-7.1 HB VAL 119 - HA GLU 54 far 0 99 0 - 7.0-7.9 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 7.6-8.1 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 6 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 5.9-6.3 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.3-6.5 QA GLY 128 - QB GLU 54 far 0 99 0 - 6.5-15.4 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 8.7-9.3 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 6.4-6.9 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.8-8.0 HB VAL 119 - QB GLU 54 far 0 99 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.7-3.7 HA THR 56 - QB ALA 55 far 0 68 0 - 4.0-4.0 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.70 A increased from 2.40 A): 1 out of 3 assignments used, quality = 0.98: * HB THR 56 + HA THR 56 OK 98 100 100 98 2.6-2.6 112=95, 2119/3.0=28...(10) HA ALA 55 - HA THR 56 far 0 97 0 - 4.6-4.6 HA ALA 61 - HA THR 56 far 0 68 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.75 A increased from 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.6-2.6 110=100, 3.0/2119=29...(10) HA ALA 55 - HB THR 56 far 0 68 0 - 5.5-5.5 HA GLU 53 - HB THR 56 far 0 83 0 - 5.8-6.0 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 2 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.8-7.6 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 3 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 8.1-8.5 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 8.6-9.1 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 8.6-9.1 QG PRO 126 - HB2 PRO 58 far 0 99 0 - 9.4-12.9 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB2 PRO 58 OK 98 98 100 99 2.1-4.0 2.1/2131=52, 2.1/2133=40...(17) QG GLU 54 - HB2 PRO 58 far 0 100 0 - 6.2-6.7 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 8.6-9.3 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 9.9-10.4 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 4 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 66 98 70 96 2.9-5.0 2.1/2140=40, 2.1/2139=33...(15) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 7.7-8.2 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.6-5.7 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 6.1-6.8 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 8.3-10.1 QB GLU 114 - HA GLN 59 far 0 100 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-3.8 2204=97, 1.8/2203=87...(10) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.8-9.4 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.5-10.1 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 5 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100 HA PRO 112 - QB GLN 59 far 0 73 0 - 8.8-9.3 QA GLY 121 - QB GLN 359 far 0 81 0 - 9.0-24.9 QA GLY 121 - QB GLN 59 far 0 81 0 - 9.2-10.4 HA ALA 115 - QB GLN 59 far 0 85 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.2 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.3-8.9 HG2 GLN 59 - QB GLN 359 far 0 100 0 - 9.5-38.2 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 3.0-3.0 3.0=86, 1.8/1323=43...(21) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.8-3.8 QB GLN 71 - HA GLU 67 far 0 79 0 - 6.0-6.2 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.7-7.0 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 7.1-7.5 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 7.1-7.5 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.0-8.3 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 9.1-9.6 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.9 2227=100, 138/3.0=63...(15) HB2 PRO 58 - HA GLU 60 far 0 95 0 - 8.4-8.6 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 9.4-10.9 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 7 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 3.0-3.0 3.0=94, 1323/1.8=46...(19) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 3.6-3.9 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 7.1-7.5 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 7.1-7.5 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.9-8.3 HA GLU 60 - QB GLU 67 far 0 98 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.92 A increased from 2.74 A): 1 out of 5 assignments used, quality = 0.99: * HG2 GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.8-3.0 3.0=91, 2227/3.0=38...(17) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.3-6.0 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 7.0-7.3 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.9-8.5 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 9.5-10.7 Violated in 1 structures by 0.00 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 7 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 - 5.6-5.6 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 7.1-7.8 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.9-8.3 HG LEU 96 - HA ALA 61 far 0 85 0 - 7.9-9.8 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 8.7-9.2 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 0 68 0 - 5.9-6.4 HA ARG 123 - QB ALA 61 far 0 97 0 - 9.6-11.5 HB2 SER 111 - QB ALA 61 far 0 99 0 - 9.7-10.9 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 4 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.7-3.0 3.0=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.9-7.4 HG LEU 89 - HA LEU 62 far 0 81 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 3.1-3.5 3.7=76, 2.1/779=71...(17) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.3-2.9 3.0=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 3.4-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.8-2.3 779=100, 888/3.0=50...(25) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 4.3-5.6 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.4-10.6 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.4-2.6 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.7-3.0 3.0=100 HA GLU 113 - HB2 LEU 62 far 0 89 0 - 4.8-5.1 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 5.6-6.2 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 6.4-7.2 HA LEU 84 - HB2 LEU 62 far 0 87 0 - 8.6-9.3 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 3 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 2.2-3.0 3.0=88, 884/883=31...(7) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-2.8 3.2=100 HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.8-7.2 QD1 LEU 73 - HB2 LEU 62 far 0 100 0 - 9.3-10.2 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.5-11.2 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 2 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 2 out of 8 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 + QB ALA 117 OK 25 55 98 46 2.8-3.1 577/3.1=24, 2062=16...(4) HA GLN 64 - QB ALA 63 far 0 85 0 - 3.8-3.8 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.4-7.6 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 7.8-29.7 HA TYR 52 - QB ALA 63 far 0 100 0 - 8.4-8.7 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 9.2-9.4 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-2.9 3.0=100 HG3 GLU 67 - HA GLN 64 far 0 60 0 - 4.3-4.5 QG GLU 54 - HA TYR 52 far 0 53 0 - 6.0-6.2 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 7.0-7.6 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 8.7-9.0 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.8-9.2 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.78 A increased from 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.5-3.6 1337=100, 1.8/1336=68...(20) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.0-7.1 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.3-7.6 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 2.9-2.9 3.0=100 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 5.8-6.1 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 6.3-6.3 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 7.0-7.6 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 2 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.9-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 10.0-10.7 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 4 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.5-3.7 2.1/793=81, 4.3=76...(15) QD2 LEU 68 - HA LEU 65 far 0 98 0 - 4.7-5.0 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.98 A increased from 3.74 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.9 4.1=90, 2.1/793=83...(17) QD1 LEU 87 - HA LEU 65 far 0 93 0 - 5.4-5.9 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.9-8.0 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.8-9.8 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 2 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.7-2.6 793=100, 2.1/166=60...(15) Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.9-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 6.6-7.2 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 8.2-8.8 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 4 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 7.0-7.3 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 8.4-9.1 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 4 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 far 0 93 0 - 5.8-6.6 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.1-8.0 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 7.3-8.4 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 1 assignment used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.5-3.2 3.2=100 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 2.5-2.7 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 6.0-6.7 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 3 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 9.0-9.9 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 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 68 - HB3 LEU 65 far 0 98 0 - 6.8-7.1 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.4-3.2 3.2=100 QD1 LEU 87 - HB3 LEU 65 far 14 93 15 - 4.4-5.2 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.3-7.6 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 6.9-7.8 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 2 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.2 3.2=100 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 5 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 5.6-7.7 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.6-6.8 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.3-8.0 QB ARG 66 - HA GLU 113 far 0 58 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.3-3.4 3.4=100 QB ALA 43 - HA ARG 66 far 0 87 0 - 8.0-8.7 QG ARG 66 - HA GLU 113 far 0 58 0 - 8.2-8.9 QG ARG 48 - HA ARG 66 far 0 65 0 - 9.2-11.5 QG ARG 74 - HA ARG 66 far 0 100 0 - 9.2-9.8 QB ALA 95 - HA ARG 66 far 0 81 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.6-4.7 5.4=68, 940/3.0=67...(14) HA CYS 69 - HA ARG 66 far 0 65 0 - 5.7-6.1 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 7.0-7.3 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 7.1-11.1 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 7.6-10.5 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 8.4-9.1 Violated in 1 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100 HA LEU 62 - QB ARG 66 far 6 85 8 - 4.0-5.0 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.8-6.5 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 7.0-7.6 HA GLU 113 - QB ARG 66 far 0 100 0 - 7.5-8.2 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 5 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.5-9.3 QG ARG 74 - QB ARG 66 far 0 100 0 - 8.8-9.7 QB ALA 95 - QB ARG 66 far 0 81 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-2.3 3.3=100 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 5.6-8.5 HA CYS 69 - QB ARG 66 far 0 65 0 - 7.0-7.5 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.73 A increased from 3.32 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.6-3.7 3.9=84, 1.8/191=77...(7) HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.9-3.9 1.8/2227=77, 4.2=71...(14) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 8.4-8.6 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 9.4-10.9 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 9.7-10.1 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 5 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 3.3-3.4 3.9=76, 2468/3.0=43...(8) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.9-7.3 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.5-7.8 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.5-8.9 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.8-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 52 78 100 66 3.4-3.9 2.5/2488=40, 3.4/2516=35 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.1-6.7 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 2.9-3.3 803=96, 2.1/809=87...(11) QG PRO 38 - HA LEU 68 far 0 99 0 - 6.5-8.1 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 3.3-3.8 2.1/809=91, 806=88...(12) 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 1.6-2.1 809=100, 2.1/194=52...(13) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.4-9.1 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 2.8-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 0 83 0 - 6.5-7.3 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.7-10.5 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 2.4-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-2.3 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 2.7-3.2 3.2=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.6-6.2 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 2.3-2.7 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 5.3-7.5 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 7.8-8.4 HG2 MET 83 - HA CYS 69 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-2.5 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 3 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.3-2.7 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 7.5-9.6 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.7-10.7 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 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.3-2.5 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 7.6-9.2 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.0-9.6 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 - 6.0-8.5 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.3-8.4 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-2.4 2.5=100 QG PRO 75 - HA ARG 70 far 0 99 0 - 3.9-4.6 QB GLU 76 - HA ARG 70 far 0 96 0 - 7.1-8.3 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.5-9.1 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 4 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 3.2-3.8 1.8/1193=71, 4.1=70...(13) ?HB3 LEU 73 + HA ARG 70 OK 42 59 95 76 2.6-5.4 997/314=69, 2678/2688=19 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.3-7.6 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.18 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 3.7-4.2 3.0/1193=68, 5.1=56...(13) HA LEU 73 - HA ARG 70 far 0 99 0 - 5.1-5.6 Violated in 3 structures by 0.02 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 2.2-2.4 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 6 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 - 6.0-6.3 QB ALA 63 - QB ARG 70 far 0 81 0 - 8.0-8.3 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.8-9.4 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 6 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 poor 16 45 35 - 3.2-4.0 HG3 MET 83 - HA GLN 82 far 0 56 0 - 6.0-6.8 QB GLU 67 - HA GLN 71 far 0 85 0 - 7.0-7.2 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 8.0-8.4 QG GLU 90 - HA GLN 82 far 0 59 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.81 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 3.6-3.7 1355=100, 271/2.9=65...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 8.7-9.1 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 5 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 - 7.0-7.3 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.8-8.4 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 8.8-9.7 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 9.8-10.2 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 4 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.2 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 - 6.3-6.8 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.8-2.9 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 2.2-2.2 3.0=100 QB PRO 40 + HA TRP 72 OK 26 65 98 41 3.4-4.4 1567/50=26, ~10=11, 251/6.3=10 HA ARG 44 - HA TRP 72 far 0 57 0 - 5.6-6.0 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.8-2.9 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 HA ARG 44 + HB2 TRP 72 OK 38 57 100 67 3.4-3.8 ~2643=24, ~703=20...(8) QB PRO 40 - HB2 TRP 72 far 0 65 0 - 5.3-5.8 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.2 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 2.2-3.0 239=46, 752/3.0=43...(7) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.4 4.3=94, 2.1/1783=89...(34) ?HB3 LEU 73 + HA LEU 73 OK 75 98 100 77 2.2-3.0 754/3.0=37, 1931/1783=31...(5) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.6-11.9 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 3.0-3.8 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 25 39 100 62 2.2-3.0 1777/1783=19...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.3-8.6 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 = 0.97: * QD2 LEU 73 + HA LEU 73 OK 97 99 98 100 2.7-3.8 1783=100, 2.1/1922=53...(29) Violated in 1 structures by 0.02 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 2.2-3.0 235=47, 3.0/752=44...(7) HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 7.5-8.5 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 3 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 86 92 100 93 2.7-2.9 2.1/1920=44, 1910=44...(7) ?HB3 LEU 73 + HB2 LEU 73 OK 74 98 100 76 1.8-1.8 236/3.0=34, 754/4.0=31...(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 2.1-3.0 3.2=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 96 1.9-3.0 1920=46, 2.1/243=40...(9) ?HB3 LEU 73 + HB2 LEU 73 OK 23 39 100 58 1.8-1.8 1777/3.2=18, 237/3.0=15...(7) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 7.9-10.4 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 1.9-2.7 3.2=100 QD2 LEU 73 +?HB3 LEU 73 OK 85 89 100 95 1.9-3.0 2.1/1920=45, 2.1/1910=43...(8) Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 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 2 100 3 - 4.7-5.3 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.5-6.2 QB ARG 70 - HA PRO 75 far 0 99 0 - 6.1-6.8 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.4-10.1 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 GLN 82 - QB PRO 75 far 0 96 0 - 4.5-5.5 QB ARG 70 - QB PRO 75 far 0 99 0 - 4.6-5.4 QB GLU 76 - QB PRO 75 far 0 100 0 - 5.1-5.4 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.4-4.5 QB ARG 70 - HA GLU 76 far 0 96 0 - 8.2-9.0 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.9-9.6 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 2.1-2.2 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 2.3-2.7 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-2.5 672=100, 2763/3.0=37...(7) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 3.1-3.2 3.2=85, 2.1/672=63...(9) Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 2 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 3.1-3.2 3.2=85, 2.1/672=63...(9) QG1 VAL 77 + HA VAL 77 OK 86 89 100 97 2.1-2.5 672=89, 2763/3.0=33...(7) Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.3-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 7.9-8.8 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.7-10.7 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 - 9.0-12.5 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 - 9.0-12.5 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 2.4-2.4 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 6 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.1 3.8=82, 2816/3.0=64...(15) QE MET 83 - HA ARG 78 far 0 100 0 - 4.9-5.4 QD LYS 80 - HA ARG 78 far 0 65 0 - 6.6-8.9 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 9.3-9.8 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 4.5-4.7 5.0=89, 3.0/272=86...(14) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.7-8.8 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 4.2-4.8 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 2.4-2.4 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 8 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.0-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 34 100 35 98 4.0-4.7 1645/1.8=80, 1642/4.0=44...(8) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.7-8.9 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.0-9.2 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.1-9.1 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 9.6-10.2 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 9.9-11.3 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 2.5-3.2 4.0=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 7.0-8.6 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 2.4-3.6 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 2.5-3.0 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 5.8-6.5 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 3 assignments used, quality = 0.97: * HG2 LYS 80 + HA LYS 80 OK 97 100 100 97 2.4-3.6 4.2=72, 2.5/741=51...(8) QB ALA 43 - HA LYS 80 far 0 95 0 - 10.0-10.6 Violated in 1 structures by 0.02 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.93 A increased from 3.70 A): 2 out of 6 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-4.3 741=74, 2.5/283=68...(17) QB LEU 84 + HA LYS 80 OK 90 93 100 96 3.0-3.9 2.5/2861=56, 3.4/2904=36...(11) HG2 ARG 70 - HA LYS 80 far 0 100 0 - 4.8-6.3 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 7.7-9.1 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 7.8-8.2 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 4.1-4.7 727=100, 2.5/741=78...(16) HD2 ARG 66 - HA LYS 80 far 0 99 0 - 6.8-9.1 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.0-7.4 Violated in 2 structures by 0.01 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.6-7.7 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 2 out of 7 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 99 100 100 99 2.1-3.5 3.4=78, 2.5/2868=32...(17) QB LEU 84 + HB2 LYS 80 OK 49 93 68 77 2.9-5.1 2.5/2860=30, ~2849=21...(10) HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 4.8-7.6 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.1-10.8 HB2 LEU 62 - HB2 LYS 80 far 0 97 0 - 9.3-11.6 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 9.3-10.7 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 2.0-4.6 5.0=100 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 6.1-8.6 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 9.0-10.0 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 2.2-2.3 3.0=100 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.4 QG PRO 75 - HA GLU 81 far 0 65 0 - 6.5-7.6 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 8.2-8.8 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 2.6-2.8 3.0=100 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 9.3-9.9 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.2-3.8 2906=82, 1.8/1375=70...(14) HG2 GLU 85 - HA GLU 81 poor 18 65 100 28 2.0-3.1 1085/2916=16, 2906=13 QG GLN 82 - HA GLU 81 far 0 63 0 - 5.0-6.4 Violated in 9 structures by 0.01 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.3 3.0=100 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.7-5.9 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 6.4-6.8 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 8.0-9.0 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 8.2-8.8 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.2-8.4 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 8.3-8.7 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 8 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.9-9.5 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 8.5-9.5 HB3 GLU 125 - HB2 GLU 413 far 0 66 0 - 8.7-61.5 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.7-9.0 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.4-9.8 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 9.9-10.5 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 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=99, 2906/3.0=32...(9) HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.4-2.9 3.0=99, 138/1.8=65...(16) HG2 GLU 85 - HB2 GLU 81 far 5 65 8 - 3.0-4.2 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 3.7-4.0 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 5.0-7.4 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 5.7-7.3 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.8-11.1 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 8.4-8.8 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 9.9-11.0 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 6 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.6-2.8 3.0=100 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.0-10.5 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.3-7.4 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.6-9.7 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 9.3-9.9 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.4-9.9 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 10 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 - 3.8-4.6 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.8-5.4 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.8-6.0 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.1-9.2 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.7-8.1 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 7.9-9.5 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.5-9.5 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 85 - HB3 GLU 81 far 10 65 15 - 3.0-4.4 HG2 GLU 76 - HB2 ARG 74 far 1 43 3 - 3.7-4.8 QG GLN 82 - HB3 GLU 81 far 0 63 0 - 3.9-6.6 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.7-5.3 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 6.9-8.5 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.9-12.2 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 9.4-12.0 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 9.5-11.8 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 9.6-10.0 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 10 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 93 - HA LEU 89 lone 2 82 48 5 3.6-6.8 2.1/3278=4 QB ARG 70 - HA GLN 71 far 1 43 3 - 3.8-4.5 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 5.4-5.7 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.7-7.1 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.4-8.3 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.5-7.9 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.7-8.1 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.1-9.2 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.93: * QG GLN 82 + HA GLN 82 OK 85 100 100 85 2.0-3.3 3.5=76, 1056/2.9=38, ~1354=3 HG3 GLN 71 + HA GLN 71 OK 55 59 100 93 2.6-2.7 4.2=44, 272/2.9=43...(7) HG2 GLU 81 - HA GLN 82 far 3 63 5 - 3.8-5.9 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.5 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 7.0-8.4 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 9.6-12.3 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 2.2-2.5 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 2 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 poor 12 63 33 60 3.5-5.5 ~2914=21, ~1058=18...(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 3 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.7-3.0 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 - 9.3-10.6 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 2.6-2.8 3.9=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.4-7.1 HD3 ARG 44 - HA MET 83 far 0 95 0 - 9.9-10.9 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 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 83 + HB2 MET 83 OK 100 100 - 100 Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 2 99 3 - 4.7-6.7 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 1 out of 8 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.5-6.5 QE MET 83 - HA LEU 84 far 0 87 0 - 4.7-4.8 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 6.2-7.4 QD LYS 80 - HA LEU 84 far 0 93 0 - 7.3-8.3 HB2 LEU 62 - HA LEU 84 far 0 100 0 - 8.6-9.3 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.71 A increased from 3.30 A): 3 out of 6 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.6 321/2.5=88, 812=75...(10) HG LEU 87 + HA LEU 84 OK 75 97 78 100 3.0-4.4 2.1/3123=76, 2.1/3124=60...(12) HG LEU 86 + HA LEU 84 OK 25 95 35 75 4.0-7.5 3075/383=35...(6) HG3 PRO 112 - HA LEU 84 far 0 100 0 - 8.0-8.4 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.2-8.7 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 9.6-10.1 Violated in 0 structures by 0.00 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 87 + HA LEU 84 OK 99 100 100 99 1.8-2.2 3123=76, 3117/2.5=47...(14) * QD1 LEU 84 + HA LEU 84 OK 98 100 100 98 1.9-2.7 816=63, 3025/2.9=45...(13) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.1-8.4 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100 HA LYS 80 + QB LEU 84 OK 44 65 80 83 3.0-3.9 816/2.5=24, 387/1079=23...(11) HA LEU 62 - QB LEU 84 far 0 87 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 6 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.2-2.4 2.5=90, 3022/1079=22...(11) HG LEU 87 - QB LEU 84 far 0 97 0 - 4.8-6.2 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.5-8.1 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 5.9-6.4 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 8.0-8.8 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.5 2.5=100 QD1 LEU 87 + QB LEU 84 OK 89 100 93 97 3.2-3.8 3117=59, 3123/2.5=45...(15) QD1 LEU 65 - QB LEU 84 far 0 93 0 - 6.1-7.3 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 8.1-8.4 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 6 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.4-2.5 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.7-5.2 QG GLU 90 - HA GLU 85 far 0 89 0 - 7.2-9.4 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.7-9.3 QB GLU 114 - HA GLU 85 far 0 98 0 - 9.2-9.7 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 2.1-3.1 1389=72, 1.8/326=70...(7) HB2 LEU 89 - HA GLU 85 far 0 99 0 - 5.1-5.6 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 9.2-9.8 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 2.8-3.6 1390=79, 1.8/325=71...(5) HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.0-8.7 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 8.4-8.8 Violated in 1 structures by 0.02 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 2.4-2.5 2.5=100 HA GLU 114 - QB GLU 85 far 0 93 0 - 9.6-10.3 HA ALA 63 - QB GLU 85 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 81 - QB GLU 85 far 3 65 5 - 3.1-6.3 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.6-2.8 3544=63, 2.5/3552=42...(14) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.5-6.6 QE MET 83 - HA LEU 86 far 0 98 0 - 8.0-8.2 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.5-10.6 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 9.6-10.9 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 6 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.6-3.8 2.1/339=81, 4.3=64...(13) HG2 ARG 103 + HA ARG 103 OK 38 38 100 100 3.6-3.7 1.8/3544=78, 4.2=69...(13) HG LEU 87 - HA LEU 86 far 0 100 0 - 4.7-7.1 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 7.5-7.9 HB ILE 100 - HA ARG 103 far 0 65 0 - 7.7-7.7 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.1-8.9 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 3.4-4.1 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 9 assignments used, quality = 0.96: * QD2 LEU 86 + HA LEU 86 OK 96 100 98 99 2.8-3.1 827=88, 2.1/337=35...(11) QD2 LEU 122 - HA ARG 103 far 6 47 13 - 3.3-5.3 QD1 LEU 122 - HA ARG 103 far 2 49 5 - 3.6-4.0 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-4.8 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.9-6.0 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 6.4-6.8 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.5-6.8 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.8-8.2 Violated in 1 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 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 2.5-3.0 3.0=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.5-6.9 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.0-9.0 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-2.5 3.2=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 4 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.2 3.2=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.0-8.2 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.3 3.0=100 HB VAL 88 + HA LEU 87 OK 81 100 83 99 5.5-5.6 1117/3.5=88, ~1107=53...(5) Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 4.39 A increased from 3.51 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.4-4.3 4.2=100 HG LEU 86 + HA LEU 87 OK 72 100 73 100 3.2-5.1 3076/2.9=57, ~3052=44...(14) HG2 GLN 91 - HA LEU 87 far 0 60 0 - 6.6-7.2 QB ARG 48 - HA LEU 87 far 0 68 0 - 7.4-8.3 HG LEU 84 - HA LEU 87 far 0 97 0 - 8.3-9.8 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.3-4.0 3.9=94, 2.1/847=76...(14) QD1 LEU 65 - HA LEU 87 far 0 93 0 - 6.3-8.6 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.5-6.8 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 7.4-7.8 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 9.7-11.6 Violated in 1 structures by 0.01 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 3.1-3.5 3.9=100 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.9-10.0 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 1 assignment used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-2.3 3.0=100 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 6 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-2.8 3.0=100 HG LEU 86 + HB2 LEU 87 OK 64 100 70 91 3.0-5.9 2.1/3052=55...(7) HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 5.3-7.3 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 6.1-7.6 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 7.6-9.6 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.6-3.2 3.2=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 6.4-7.2 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 6.8-9.2 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 8.0-8.7 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 8.2-9.9 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 2.0-2.1 3.2=100 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 7.2-10.5 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 3.0-3.0 3.0=100 HB2 LEU 87 - HA VAL 88 far 2 100 3 - 4.2-5.7 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 2 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-2.3 3.2=100 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 3.0-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 6.9-8.7 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 6 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 5.5-6.8 HG3 GLU 85 - HA GLN 82 far 0 80 0 - 6.0-7.0 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 8.6-9.0 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 9.3-9.8 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 3.3-3.6 2.1/856=89, 4.3=73...(9) QB LEU 84 - HA GLN 82 far 0 54 0 - 5.7-6.4 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.0-6.4 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 6.1-6.7 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.4-8.8 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 6.4-7.2 QB LEU 84 - HA LEU 89 far 0 73 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.88 A increased from 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.5-3.9 859=100, 2.1/856=90...(8) QD2 LEU 93 - HA LEU 89 poor 12 87 58 23 3.9-4.7 3289/3192=18, 3278=5 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 8.1-10.0 Violated in 2 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.9-2.1 856=100, 3184/3.0=56...(11) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 4.1-6.8 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 6.0-7.2 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 6.0-6.9 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.7-8.1 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.4-10.0 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 9.7-10.4 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 3 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 9.1-9.4 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 9.3-9.8 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 2.4-2.7 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.2-6.8 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 8.0-8.3 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 8.8-9.6 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 2.0-2.5 3.2=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 5.5-6.3 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 87 - HB2 LEU 89 far 0 100 0 - 5.6-6.8 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 6.1-8.8 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.1-2.7 3.5=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 8.9-9.6 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.8-10.6 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 2.4-2.5 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 2 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 - 7.5-8.3 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 2.3-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.6-3.7 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 4 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.3-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 73 76 100 96 3.7-3.9 ~413=41, ~420=40...(8) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.7-7.0 HA ARG 46 - QB GLN 91 far 0 97 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HG LEU 87 - QB GLN 91 far 0 60 0 - 4.7-5.6 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.9-7.3 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 7.6-7.9 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.7-9.9 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 3.0-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 89 95 100 95 3.1-3.4 3744/3185=47, 108/2.7=38...(9) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.7-5.7 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.7-9.1 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 10.0-10.7 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 2.9-3.0 3.0=100 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 6.1-6.5 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 7.2-7.6 HG LEU 118 - HA LEU 93 far 0 100 0 - 8.3-8.5 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 9.1-9.8 HG LEU 122 - HA LEU 93 far 0 100 0 - 9.2-10.7 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-3.2 874=92, 2.1/881=82...(16) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 8.2-8.7 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.7-3.9 877=100, 2.1/881=87...(15) HB3 LEU 96 + HA LEU 93 OK 71 92 80 97 4.1-4.7 3.2/3332=67, 3.0/3330=44...(10) QD1 LEU 118 - HA LEU 93 far 0 100 0 - 6.0-6.8 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 7.2-7.5 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-2.3 881=100, 2.1/389=51...(19) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.5-7.6 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.9-3.0 3.0=100 HA2 GLY 94 + HB2 LEU 93 OK 46 100 48 98 4.4-5.0 2.9/1176=60, ~1178=40...(12) HA LEU 62 - HB2 LEU 93 far 0 60 0 - 9.4-10.3 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 2 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 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.3 3.2=100 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 6.3-7.4 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.6-7.4 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.9-7.5 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.2 3.2=100 QD1 LEU 89 - HB2 LEU 93 lone 4 87 48 9 3.2-6.0 3195/4.0=6, ~3270=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 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 9.1-9.7 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 - 6.2-6.4 QG GLN 105 - HA PRO 98 far 0 100 0 - 7.7-8.3 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 4 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.4-7.7 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.3-10.3 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 4.2-4.3 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 7.1-7.4 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.3-9.6 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 2 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 - 8.4-8.8 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 3.9-3.9 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 7 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.6-5.7 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.8-6.6 HA ALA 102 - HB VAL 104 far 0 37 0 - 6.9-7.2 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 7.3-7.7 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.6-10.3 HA PRO 98 - HB VAL 104 far 0 74 0 - 9.3-10.3 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 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.5-6.7 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.7-5.9 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.3-8.3 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 8.3-8.4 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 9.1-10.9 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 5.9-6.9 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 7 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.4-6.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 6.3-9.0 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 6.8-6.8 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.9-6.9 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 8.1-8.3 QB GLU 54 - HA GLU 99 far 0 63 0 - 10.0-10.7 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 3 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.8-3.3 1411=100, 243/3.6=39...(6) HB2 PRO 126 - HA GLU 99 far 0 68 0 - 8.0-9.0 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 9.8-10.5 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 - 4.1-4.4 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 7.0-7.9 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 85 87 100 98 3.5-3.8 3548=75, 1.8/3549=64...(9) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 6.1-7.8 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-2.3 3.2=94, 3.2/2732=39...(22) QD1 ILE 100 + HA ILE 100 OK 82 83 100 99 2.3-2.4 2732=57, 2.1/424=48...(17) QQG VAL 104 - HA ILE 100 far 3 63 5 - 3.6-4.4 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.6-5.0 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.8-3.9 3482=93, 1.8/424=82...(17) HB3 LEU 122 + HA ILE 100 OK 22 99 30 73 2.6-5.5 4013/4005=58...(7) Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-3.0 2734=87, 2.1/2732=73...(17) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 4 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 99 100 100 99 2.3-2.4 2732=68, 2.1/424=48...(17) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.2-2.3 3.2=94, 3.2/2732=39...(22) QD1 LEU 122 + HA ILE 100 OK 69 97 100 71 1.9-3.5 4005=49, 3994/238=12...(8) QD2 LEU 122 + HA ILE 100 OK 46 96 70 69 1.8-4.8 2.1/4005=44...(10) QQG VAL 104 - HA ILE 100 far 5 99 5 - 3.6-4.4 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 98 3.2-3.2 3.2=78, 2732/3.0=32...(16) HB3 LEU 96 + HB ILE 100 OK 76 83 100 92 2.0-2.6 3.2/3463=25, 3.2/3464=24...(20) QQG VAL 104 - HB ILE 100 far 0 63 0 - 3.8-4.4 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 5.3-8.1 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.5-2.6 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 3.2-3.2 3.2=78, 2732/3.0=38...(16) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HB ILE 100 far 0 99 0 - 3.8-4.4 QD1 LEU 122 - HB ILE 100 far 0 97 0 - 3.8-5.3 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 3.9-7.1 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 6 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.6-2.6 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 3.0-3.1 4089=62, 1.8/656=59...(24) QB GLU 99 - HA GLN 101 far 0 97 0 - 7.5-7.6 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.7-7.8 QG PRO 126 - HA GLN 101 far 0 97 0 - 9.1-11.1 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 9.6-10.2 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 2.3-2.3 656=97, 1.8/4089=68...(21) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.7-6.8 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 8.5-9.2 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 2.6-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 1 out of 5 assignments used, quality = 0.97: * HG2 GLN 101 + HB2 GLN 101 OK 97 98 100 99 2.5-2.6 3.0=88, 434/3.0=34...(17) QG GLU 99 - HB2 GLN 101 far 0 65 0 - 6.0-6.1 HG2 GLU 114 - HB2 GLU 425 far 0 53 0 - 7.1-65.3 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 9.3-11.9 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 far 0 60 0 - 3.3-3.7 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.4-3.5 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 3.0-3.0 3.0=97, 3.0/3544=40...(17) HB3 PRO 126 - HA ARG 103 far 0 93 0 - 5.1-6.4 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.3-6.9 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 8.5-9.7 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.5-11.6 HG LEU 93 - HA LEU 86 far 0 69 0 - 9.9-12.6 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 6 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.6-2.7 3.0=100 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.1-7.2 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 7.5-7.7 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 7.6-9.2 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.8-9.1 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.9-11.1 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 2 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-2.1 3552=99, 2.5/3544=74...(13) HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.4-7.7 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 7.9-8.3 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 = 0.89: * HG2 ARG 103 + HB2 ARG 103 OK 89 100 100 89 2.3-2.4 3.0=64, 4.2/443=21...(13) HB2 LEU 122 - HB2 ARG 103 far 0 92 0 - 3.8-5.3 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 5.0-5.1 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 7.7-8.9 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 2 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 3.3-3.3 3.4=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.6-6.7 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.4-6.1 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 6.7-8.1 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 8.1-8.2 QB ARG 123 - HA VAL 104 far 0 99 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 2 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.1-2.4 2.6=100 QD1 LEU 122 + HA VAL 104 OK 36 100 100 36 1.9-3.1 726/3.0=17, 3994/3572=13...(4) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 3.5-5.2 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.6-5.0 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.4-2.5 3.0=100 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 8.0-9.8 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.2 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 9.0-9.6 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 9.2-11.7 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 9.4-9.9 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 9.7-11.9 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 9.8-12.0 HA GLU 113 - HB VAL 104 far 0 100 0 - 9.9-10.7 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): 3 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 OK 30 100 95 32 2.4-3.9 726/728=17, 452/3.0=12, 4015=7 QG2 ILE 100 + HB VAL 104 OK 23 63 85 42 2.8-4.8 1609/3589=19...(4) QD2 LEU 122 - HB VAL 104 far 0 100 0 - 3.7-5.7 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.2-7.3 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 8.1-8.5 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 8.4-8.5 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.5-8.6 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 9.0-11.4 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 4 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 - 4.3-5.4 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 7.3-8.9 QB GLU 114 - HA GLN 105 far 0 85 0 - 7.9-8.8 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 2.1-2.6 1418=86, 1215/2.9=41...(11) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 43 78 98 56 3.6-3.7 4.5=32, 3606/2.1=16...(5) QA GLY 127 - QB GLN 105 far 0 99 0 - 8.5-11.8 QA GLY 127 - QB GLN 405 far 0 99 0 - 8.7-35.9 QA GLY 106 - QB GLN 405 far 0 78 0 - 9.3-32.3 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 1.9-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 5.0-5.5 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 9 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 - HA ALA 61 far 0 84 0 - 4.1-4.5 QB GLN 107 - HA ARG 108 far 0 61 0 - 4.4-4.7 QG GLU 125 - HA GLN 407 far 0 100 0 - 6.6-55.9 QG GLU 125 - HA ARG 408 far 0 60 0 - 7.2-52.5 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 8.0-8.5 HB2 PRO 126 - HA GLN 407 far 0 95 0 - 8.6-70.8 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.4-10.7 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 9.5-9.6 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 4 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.1-2.3 3.5=100 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.6-6.4 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.6-8.9 QG GLN 107 - HA GLN 407 far 0 100 0 - 9.6-51.5 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 2.2-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 0 96 0 - 4.4-4.7 HA LEU 122 - QB GLN 407 far 0 89 0 - 7.2-49.2 HA LEU 122 - QB GLN 107 far 0 89 0 - 7.5-8.4 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 QG GLN 107 - QB GLN 407 far 0 100 0 - 8.8-33.1 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 6.5-8.6 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.8-8.0 HG LEU 93 - HA PRO 109 far 0 99 0 - 8.3-8.8 QB ARG 123 - HA PRO 409 far 0 89 0 - 9.8-43.6 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: QB GLU 114 + HA PRO 109 OK 97 99 100 99 2.4-2.5 3856=65, 1260/553=46...(10) * HG2 PRO 109 + HA PRO 109 OK 93 100 100 93 4.0-4.0 3.8=89, 1254/3.6=25 HB2 LEU 118 - HA PRO 109 far 0 92 0 - 6.0-6.8 QB GLN 105 - HA PRO 109 far 0 97 0 - 8.5-9.3 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 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 4 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.7 2.3=100 HA PRO 126 - HB3 PRO 426 far 0 66 0 - 8.8-73.2 HA PRO 126 - HB2 PRO 409 far 0 71 0 - 9.3-65.3 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 10 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 114 + HB2 PRO 109 OK 66 99 100 66 2.3-2.6 3856/2.3=21...(10) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 5.2-5.6 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 6.1-8.1 HB2 LEU 118 - HB3 PRO 426 far 0 88 0 - 7.7-69.8 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 7.8-8.6 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.5-8.6 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 9.0-10.1 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 10.0-13.6 QB GLU 114 - HB3 PRO 426 far 0 95 0 - 10.0-47.8 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 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 3 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 - 6.6-6.8 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 9.9-10.6 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 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.6-5.8 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.6-5.8 QB GLU 85 - HA PRO 112 far 0 71 0 - 6.5-7.3 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 7.0-7.5 QB GLN 59 - HA PRO 112 far 0 96 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 5.8-8.4 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 6.1-6.4 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 6.1-6.8 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.8-6.9 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 8.3-10.1 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 113 + HA GLU 113 OK 100 100 - 100 HA ARG 66 + HA ARG 66 OK 58 58 - 100 Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.7-8.3 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.3-7.4 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 8.1-8.8 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.4-10.8 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 9.3-10.3 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-3.1 1431=100, 1.8/1429=63...(13) HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.9-8.5 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 7.1-7.2 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.5-8.1 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 8.5-9.8 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.0 1429=100, 1.8/1431=82...(14) HG3 GLN 59 - HA GLU 113 far 0 90 0 - 4.9-7.4 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.5-8.2 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 8.2-9.6 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.5-9.7 QB GLU 90 - HA ARG 66 far 0 56 0 - 9.6-10.0 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.7-5.9 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 5.8-9.5 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 6.0-6.4 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 6.2-7.0 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 8.0-9.0 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 8.1-8.8 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.2-8.4 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 8.7-8.9 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.1-9.5 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 9.3-10.3 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; 3.01 A increased from 2.83 A): 2 out of 6 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.3-3.0 3.0=100 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 7.0-8.3 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 8.0-9.3 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 9.5-11.1 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.6-11.1 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 2.4-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 5.0-7.4 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.4-8.5 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 7.4-10.1 QG GLN 107 - QB GLU 99 far 0 31 0 - 9.4-11.1 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 10 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.7-2.8 1446=80, 1.8/504=55...(9) QG GLU 54 - HA TYR 52 far 0 67 0 - 6.0-6.2 QB GLN 107 - HA GLU 114 far 0 60 0 - 6.9-7.1 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 7.0-7.6 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.0-9.1 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.6-9.1 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 8.7-9.0 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.8-9.2 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 8.9-9.8 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 9.1-9.6 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 10 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.2-6.6 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 6.8-7.3 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.8-7.3 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 7.7-8.1 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.9-7.9 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.2-8.9 QB GLN 59 - HA GLU 114 far 0 100 0 - 8.7-9.4 QB GLN 59 - HA TYR 52 far 0 68 0 - 9.2-9.5 QB GLU 85 - HA GLU 114 far 0 98 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.75 A increased from 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.6-3.7 1444=91, 1.8/502=87...(8) HG2 GLU 60 - HA TYR 52 far 0 56 0 - 6.7-7.6 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.1-7.7 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 9.0-9.3 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 9.8-11.5 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 2.2-2.3 2.5=100 HA GLU 85 - QB GLU 114 far 0 93 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.4-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.1-5.4 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 7.6-8.9 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 7.8-8.4 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.9-8.6 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.2 2.5=100 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 8.7-10.4 QG GLN 105 - QB GLU 114 far 0 97 0 - 8.8-10.0 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 9.2-9.4 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 4 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.8-3.9 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.8-6.2 HG LEU 62 - HA ALA 115 far 0 96 0 - 8.1-8.6 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 5 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.8-3.9 HA LEU 89 - QB ALA 115 far 0 100 0 - 4.2-4.5 HA GLN 59 - QB ALA 115 far 0 85 0 - 7.1-7.4 QA GLY 106 - QB ALA 115 far 0 92 0 - 7.6-7.9 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 4 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.5-6.8 HA LEU 65 - QB ALA 116 far 0 99 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 117 - HA ALA 417 far 0 100 0 - 6.9-32.6 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 + QB ALA 63 OK 25 49 100 50 2.2-2.4 389/3.0=29, 2225=16...(5) HA GLU 67 - QB ALA 63 far 0 31 0 - 6.7-6.9 HA ALA 117 - QB ALA 417 far 0 100 0 - 6.9-32.6 HA THR 56 - QB ALA 63 far 0 57 0 - 7.9-8.2 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 5 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.2 3.0=100 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 6.9-65.2 QB GLU 114 - HA LEU 118 far 0 99 0 - 7.0-7.3 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 7.3-8.1 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.8-10.7 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 2.7-2.8 3.0=100 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 7.8-64.4 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 99 100 100 99 3.5-3.6 888=81, 2.1/529=75...(8) HG LEU 122 + HA LEU 118 OK 25 100 30 83 3.4-4.7 4004=47, 4017/3.0=43...(5) HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.7-7.1 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.2-10.5 HB3 GLU 125 - HA LEU 418 far 0 100 0 - 7.4-69.4 HG LEU 122 - HA LEU 418 far 0 100 0 - 7.9-63.6 HG LEU 118 - HA LEU 418 far 0 100 0 - 8.9-62.3 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 3.37 A increased from 2.99 A): 1 out of 5 assignments used, quality = 0.88: QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 2.9-3.4 887=83, 2.1/888=52...(11) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 4.1-4.1 QD2 LEU 118 - HA LEU 418 far 0 89 0 - 7.2-36.3 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 8.5-35.7 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 9.1-9.6 Violated in 2 structures by 0.01 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 3.37 A increased from 2.99 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.9-3.4 887=94, 2.1/888=52...(11) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 4.1-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.3-6.7 QD2 LEU 118 - HA LEU 418 far 0 100 0 - 7.2-36.3 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 8.5-35.7 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 9.1-9.6 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 9.9-33.4 Violated in 2 structures by 0.01 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 2.2-2.2 3.0=100 HA LEU 118 - HB2 LEU 418 far 0 100 0 - 6.9-65.2 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 9.0-64.7 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 122 + HB2 LEU 118 OK 24 100 28 86 3.6-5.6 4017/1.8=64, 4004/3.0=47 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 5.9-6.5 HB3 GLU 125 - HB2 LEU 418 far 0 100 0 - 6.6-69.8 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.6-11.5 HG LEU 122 - HB2 LEU 418 far 0 100 0 - 8.8-63.9 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.5-2.8 3.2=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.1-2.3 3.2=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.9-8.4 QD2 LEU 118 - HB2 LEU 418 far 0 89 0 - 8.4-36.6 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 9.5-35.9 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.1-2.3 3.2=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.5-2.8 3.2=100 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 6.4-6.9 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 7.9-8.4 QD2 LEU 118 - HB2 LEU 418 far 0 100 0 - 8.4-36.6 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 9.5-35.9 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 2.7-2.8 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.6-7.0 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 7.8-64.4 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 10 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 - 5.2-6.2 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 6.7-7.1 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.3-8.3 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 9.0-64.7 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.6-2.8 3.0=100 HG LEU 122 + HB3 LEU 118 OK 81 100 100 81 2.7-4.3 4017=52, 4004/3.0=45...(4) HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.7-5.2 HB3 GLU 125 - HB3 LEU 418 far 0 100 0 - 8.1-69.0 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.2 3.2=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 3.0-3.2 3.2=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.0-7.7 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.7-9.2 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 8.7-35.9 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 3.0-3.2 3.2=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.2 3.2=100 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 4.9-5.4 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 7.0-7.7 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.7-9.2 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 8.7-35.9 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 5.1-6.7 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.4-6.9 QG GLU 54 - HA VAL 119 far 0 99 0 - 6.7-7.4 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.9-7.5 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 2.1-3.2 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 2.4-2.5 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 1 assignment used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 ASP 120 - HA ASP 420 far 0 100 0 - 8.5-60.1 QB TYR 52 - HA ASP 120 far 0 83 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ASP 120 - HA ASP 420 far 0 100 0 - 7.5-61.6 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 2.7-3.0 3.0=100 HA ASP 120 - HB2 ASP 420 far 0 100 0 - 8.5-60.1 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HB2 ASP 420 far 0 100 0 - 5.8-59.7 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 120 - HB3 ASP 420 far 0 100 0 - 7.5-61.6 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ASP 120 - HB3 ASP 420 far 0 100 0 - 5.8-59.7 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 2 92 3 - 3.6-6.4 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.5-6.3 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.5-12.6 HB2 LEU 122 - HA LEU 422 far 0 100 0 - 9.3-68.8 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 5 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.9-3.7 1324/3.0=73, 4.3=70...(18) HB3 GLU 125 - HA LEU 122 far 10 100 10 - 3.3-5.6 HB3 ARG 103 - HA LEU 122 far 4 87 5 - 4.3-5.9 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.0-8.6 HG LEU 118 - HA LEU 422 far 0 100 0 - 8.1-64.3 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 1.9-3.5 4.1=64, 2.1/563=62...(20) * QD1 LEU 122 + HA LEU 122 OK 100 100 100 100 3.8-4.1 4014/3.0=71, 933=65...(19) QD1 ILE 100 - HA LEU 122 far 7 97 8 - 3.9-6.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.7-7.9 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 8.4-38.7 QQG VAL 104 - HA LEU 422 far 0 100 0 - 9.2-21.0 Violated in 0 structures by 0.00 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 1.9-3.5 4.1=64, 2.1/563=62...(20) QD1 LEU 122 + HA LEU 122 OK 100 100 100 100 3.8-4.1 4014/3.0=71, 933=65...(19) QD1 ILE 100 - HA LEU 122 far 7 96 8 - 3.9-6.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.7-7.9 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 8.4-38.7 QQG VAL 104 - HA LEU 422 far 0 100 0 - 9.2-21.0 Violated in 0 structures by 0.00 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 14 90 15 - 4.1-5.8 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 7.6-10.6 HA LEU 122 - HB2 LEU 422 far 0 100 0 - 9.3-68.8 HA GLN 107 - HB2 LEU 422 far 0 89 0 - 9.3-69.0 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 62 87 85 84 3.3-4.5 4011/3.2=25, 4000/1.8=25...(15) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 5.7-8.0 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 5.9-7.0 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.7-11.4 HG LEU 118 - HB2 LEU 422 far 0 100 0 - 9.2-63.5 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 6 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...(17) * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.4 3.2=94, 4013/1.8=73...(18) QD1 ILE 100 - HB2 LEU 122 poor 9 97 30 31 2.0-5.5 2730/1882=20, 1302/4.5=5...(5) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.1-6.3 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 8.4-37.8 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 10.0-20.4 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 6 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...(17) QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.4 3.2=94, 4013/1.8=72...(18) QD1 ILE 100 - HB2 LEU 122 poor 9 96 30 31 2.0-5.5 2730/1882=19, 1302/4.5=5...(5) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.1-6.3 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 8.4-37.8 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 10.0-20.4 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.0-3.3 3.4=97, 2.1/1247=42...(8) Violated in 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, 2.1/573=94...(7) QD ARG 103 - HA ARG 124 far 0 76 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-2.9 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 8.0-10.5 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 - 8.8-9.8 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 4 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 2.3-2.4 3.4=100 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 8.0-8.2 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 8.8-9.8 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 6 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 0 99 0 - 4.4-6.0 QB GLN 107 - HA PRO 426 far 0 95 0 - 6.5-50.5 QB GLN 107 - HA PRO 126 far 0 95 0 - 6.8-9.3 QG GLU 99 - HA PRO 126 far 0 68 0 - 7.6-10.4 HB2 PRO 126 - HA PRO 426 far 0 100 0 - 9.5-71.7 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.3-6.7 HA VAL 104 - HA PRO 126 far 0 71 0 - 6.9-9.0 QA GLY 128 - HA PRO 426 far 0 90 0 - 7.9-55.6 HA VAL 104 - HA PRO 426 far 0 71 0 - 9.6-67.4 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 126 - HB2 PRO 426 far 0 100 0 - 9.5-71.7 HA PHE 47 - HB VAL 88 far 0 90 0 - 10.0-10.3 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 6 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 4.0-4.5 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.3-7.3 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 7.0-7.9 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 8.9-9.6 QB PRO 75 - HB VAL 88 far 0 71 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.00 A increased from 3.76 A): 2 out of 9 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 112 + HB VAL 88 OK 78 80 100 98 3.6-3.9 ~3777=45, ~3149=44...(9) HA ARG 66 - HB VAL 88 far 10 68 15 - 4.4-4.9 QA GLY 128 - HB2 PRO 126 far 0 90 0 - 5.7-7.9 HA GLU 81 - HB VAL 88 far 0 88 0 - 5.9-6.4 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 6.2-7.2 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.8-8.2 QA GLY 128 - HB2 PRO 426 far 0 90 0 - 8.1-55.2 HA ARG 48 - HB VAL 88 far 0 86 0 - 9.8-10.1 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): 2 out of 7 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 27 98 30 93 1.9-5.6 2.3/2139=28, 2.3/2133=25...(15) QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.2-6.3 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.6-6.3 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.6-7.6 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 8.3-9.2 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.4-10.4 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 123 - QG2 ILE 100 far 0 99 0 - 4.0-5.4 HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 4.7-5.0 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 7.8-9.5 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.3-2.4 3.0=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 4.9-7.2 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 7.0-7.3 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.4-12.1 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 5.5-7.8 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.8-6.0 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.33 A increased from 3.14 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.2-3.2 3.2=100 HG2 ARG 123 + QD1 ILE 100 OK 26 99 33 81 2.7-4.6 2.5/2729=45, 1.8/4036=32...(6) HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.1-4.5 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 5.4-8.1 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 8.7-9.5 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 4 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.5-2.6 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 6.1-6.3 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.3-7.9 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 2.2-2.9 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.7-8.3 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 2.3-2.3 434=97, 4089/1.8=68...(21) HA GLN 101 - QG GLN 105 far 0 71 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.1-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.3-6.4 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 2.1-2.5 3.2=82, 3.0/2763=36...(9) HA SER 79 - QG1 VAL 77 far 0 83 0 - 6.9-8.0 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.6-8.0 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 8.1-9.7 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 2.2-2.3 3.2=96, 2.9/1121=48...(13) 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 1 assignment used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.5-2.6 3.2=100 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 2.1-2.4 2.6=100 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 5.8-6.0 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 6.0-6.5 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.8-8.2 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.0-7.7 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.4-8.3 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 7.6-9.9 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 7.9-9.0 HA LEU 62 - QQG VAL 104 far 0 90 0 - 8.6-9.2 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 9.6-23.6 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.4 3.0=100 HA PRO 112 + HB3 PHE 92 OK 82 95 100 87 3.9-4.4 108/2.7=37, 385/1.8=36...(7) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.6-5.7 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 6.0-6.1 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.7-8.1 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.4-8.8 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 9.7-10.2 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 9.8-10.3 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 2.4-2.5 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 2.6-2.8 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 2.5-3.0 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 2.5-3.0 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.5-7.8 QB GLN 91 - HA MET 83 far 0 81 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 3.20 A increased from 2.84 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 3.2-3.2 3.2=100 HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.3-4.4 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.3-5.4 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 4.1-4.7 285=100, 741/2.5=78...(16) HA ARG 66 - HE2 LYS 80 far 0 97 0 - 7.6-10.5 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 7.7-9.6 Violated in 2 structures by 0.01 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.21 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-4.2 4.2=100 Violated in 0 structures by 0.00 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 4.1-5.0 1.8/285=82, 2.5/741=80...(13) Violated in 3 structures by 0.03 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 2.4-4.2 4.2=100 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.3-8.1 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.4-3.6 4.2=100 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.5-8.2 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.6-7.4 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.6-7.7 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 2.9-4.3 4.5=87, 283/2.5=80...(17) HA ARG 66 - QD LYS 80 far 0 97 0 - 6.7-8.3 HA LEU 84 - QD LYS 80 far 0 65 0 - 7.3-8.3 Violated in 3 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 4.1-5.0 731=100, 285/1.8=93...(13) HA ARG 66 - HE3 LYS 80 far 0 97 0 - 8.8-10.6 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.9-9.9 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 3 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-2.9 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 100 3.1-3.5 3.7=75, 2.1/779=61...(17) QB ALA 115 - HA LEU 62 far 0 71 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.4-2.6 3.0=100 QB ARG 48 + HA LEU 45 OK 41 65 100 62 2.3-2.9 3.4/1958=33, 3.8/759=28...(4) QB LEU 84 - HA LEU 62 far 0 83 0 - 6.9-7.4 HG LEU 89 - HA LEU 62 far 0 54 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.7 2.1/764=85, 758=77...(18) QG ARG 48 + HA LEU 45 OK 50 100 78 65 3.1-4.8 747/1958=33, 4.6/759=28...(5) QG ARG 66 - HA LEU 62 far 0 54 0 - 4.5-4.7 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.6 QB ALA 95 - HA LEU 62 far 0 82 0 - 6.8-7.1 QB ALA 95 - HA LEU 45 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.01 A increased from 3.78 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 3.3-3.9 761=100, 2.1/764=94...(16) QD2 LEU 93 - HA LEU 62 far 0 58 0 - 7.4-8.0 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-2.3 764=100, 2.1/761=44...(17) QD1 LEU 65 + HA LEU 62 OK 45 54 100 84 1.9-3.2 2368=26, 2361/779=23...(15) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 6.8-7.5 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 7.0-7.9 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 7.8-9.6 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.5-9.3 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.4-2.6 3.0=100 HA LEU 84 - HB2 LEU 62 far 0 100 0 - 8.6-9.3 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 2.3-2.9 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 2.5-3.7 764/2.1=92, 4.3=80...(18) HA LYS 80 - QG ARG 74 far 0 32 0 - 7.7-8.3 HA LEU 84 - QG ARG 74 far 0 60 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.95 A increased from 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.3-3.9 749=95, 764/2.1=92...(16) HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.5-7.6 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.9-9.0 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 7.1-9.2 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 8.9-9.4 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 9.0-9.4 Violated in 1 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 6 assignments used, quality = 0.98: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 1.9-2.3 750=54, 761/2.1=36...(17) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.3-5.3 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 6.8-7.5 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.0-7.7 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.2-7.7 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 113 - HB3 LEU 62 far 0 89 0 - 4.7-5.1 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 7.0-7.8 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 3.1-3.5 3.7=100 HA GLU 113 + HG LEU 62 OK 88 89 100 99 3.2-4.6 3837/2.1=74, 3836/2.1=64...(11) HD3 PRO 112 - HG LEU 62 far 0 71 0 - 5.6-7.9 HA ARG 66 - HG LEU 62 far 0 85 0 - 7.1-8.8 HA LEU 93 - HG LEU 62 far 0 60 0 - 8.1-9.0 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.4-3.9 779/2.1=79, 4.0=74...(21) HA GLU 113 + QD1 LEU 62 OK 88 89 100 99 1.9-2.8 3837=67, 3842/1619=47...(16) HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.0-6.4 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.6-7.9 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 6.7-7.9 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 8.9-10.2 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 9.2-10.2 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 9.9-11.0 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 9 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.8-2.3 147=73, 3.0/888=41...(25) HA GLU 113 - QD2 LEU 62 far 0 89 0 - 3.8-4.5 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.7-5.0 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.3-6.2 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.8-6.1 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.7-8.2 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 8.2-8.7 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 8.8-9.1 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 9.6-10.1 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 6 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.2-2.8 3.2=100 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 6.1-6.6 HG LEU 89 - QD2 LEU 62 far 0 81 0 - 6.1-6.6 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.2-7.7 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.3-10.4 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 9.6-11.5 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 2.5-3.7 4.3=100 HA LEU 89 - HG LEU 65 far 4 87 5 - 5.2-8.3 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.08 A increased from 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.2-3.9 167=100, 793/2.1=86...(17) HA LEU 89 + QD1 LEU 65 OK 23 87 40 67 4.1-6.8 3177/2361=37...(5) HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.7-8.3 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-2.6 168=87, 166/2.1=54...(15) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 5.3-6.8 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 8.8-9.5 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 2.5-2.9 3.0=100 HA ALA 43 - HB3 LEU 68 far 8 83 10 - 4.7-6.0 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.9-3.3 194=100, 809/2.1=88...(11) HA2 GLY 39 - QG PRO 38 far 0 99 0 - 4.5-4.7 HA ALA 43 - HG LEU 68 far 0 83 0 - 4.5-7.5 HA ALA 43 - QG PRO 38 far 0 81 0 - 4.7-5.4 HA ALA 42 - QG PRO 38 far 0 97 0 - 6.3-7.0 HA LEU 68 - QG PRO 38 far 0 99 0 - 6.5-8.1 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.3-3.8 195=100, 809/2.1=94...(12) HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.6-6.3 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.6-2.1 196=73, 194/2.1=41...(13) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 3.8-4.4 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.4-8.2 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 8.6-10.2 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; 3.72 A increased from 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.6 2.5/321=88, 4.3=66...(10) HA LYS 80 + HG LEU 84 OK 32 65 60 82 1.8-4.7 2861/2.1=35, ~2860=25...(8) HA LEU 62 - HG LEU 84 far 0 87 0 - 8.6-10.6 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 96 100 100 96 1.9-2.7 3.8=45, 2.9/3025=41...(13) HA LYS 80 + QD1 LEU 84 OK 57 65 100 87 1.8-2.9 3.0/2860=23, 3.0/2849=21...(15) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.4-3.0 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 3.4-4.1 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; 3.23 A increased from 2.87 A): 1 out of 7 assignments used, quality = 0.98: * HA LEU 86 + QD2 LEU 86 OK 98 100 98 100 2.8-3.1 339=100, 337/2.1=39...(11) HA ARG 103 - QD2 LEU 122 far 13 75 18 - 3.3-5.3 HA LEU 118 - QD2 LEU 122 far 6 78 8 - 3.5-5.9 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.5-9.8 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 8.2-36.2 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 9.0-12.1 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 10.0-11.8 Violated in 0 structures by 0.00 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 7 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.6-3.8 339/2.1=85, 4.3=73...(13) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 3.6-3.7 3544/1.8=81, 4.2=78...(13) HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 6.6-8.0 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.2-7.7 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 8.2-9.1 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 8.4-8.7 HA LEU 118 - HG2 ARG 423 far 0 90 0 - 9.4-62.7 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 1 assignment used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-2.6 3.2=100 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 5.7-7.9 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 6.3-7.0 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.8-8.2 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.7 3.0=100 QB GLN 91 + HA LEU 87 OK 23 100 100 23 4.0-4.6 3218/3.9=15, ~3211=9 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.5-9.7 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 3.4-4.3 4.2=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 9.3-11.6 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 3.3-4.0 3.9=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 8.2-10.4 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; 3.56 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 3.1-3.5 3.9=76, 348/2.1=61...(14) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 8.1-9.3 Violated in 1 structures by 0.00 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.4-2.5 3.0=100 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 8.0-8.5 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 8.9-9.5 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 9.5-9.9 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 10.0-10.7 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 3 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.1 3.2=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.7-2.9 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 8 assignments used, quality = 0.98: * HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.9-2.1 365=71, 3.0/3184=45...(11) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.5-4.8 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.1-6.6 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 8.3-8.8 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 8.7-9.2 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.8-9.8 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 9.5-11.4 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.86 A increased from 3.63 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.5-3.9 856/2.1=90, 364=88...(8) HA ALA 115 - QD1 LEU 89 far 0 100 0 - 6.1-6.6 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 8.1-10.0 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 8.4-10.0 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.5-8.9 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.8-9.6 Violated in 2 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 3.3-3.6 4.3=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.8-7.9 HA ALA 116 - HG LEU 89 far 0 97 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 LEU 86 - HA GLN 82 far 2 81 3 - 4.4-6.1 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.0-6.7 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 7.9-8.3 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.7-9.1 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 8.9-9.5 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 2.4-2.8 3.0=100 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.5-5.4 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 2.8-3.2 389=100, 881/2.1=85...(16) HA LEU 84 - QG PRO 75 far 0 92 0 - 5.9-6.9 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 6.3-6.9 HA LEU 62 - HG LEU 93 far 0 60 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-2.8 3.0=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 8.1-9.0 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.2-10.0 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; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.7-3.9 4.0=95, 881/2.1=86...(15) HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.9-6.2 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 8.8-9.3 Violated in 2 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-2.3 391=97, 389/2.1=50...(19) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 6.1-6.4 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.30 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 4.1-4.1 4.1=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.7-6.1 HA LEU 118 - QD1 LEU 418 far 0 100 0 - 8.5-35.7 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 3.44 A increased from 2.75 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.9-3.4 530=100, 888/2.1=54...(11) HA LEU 118 - QD2 LEU 418 far 0 100 0 - 7.2-36.3 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.5-3.6 529/2.1=83, 528=80...(8) HA ARG 103 - HG LEU 118 far 0 97 0 - 8.8-9.1 HA LEU 118 - HG LEU 418 far 0 100 0 - 8.9-62.3 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 3 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 3.0-3.2 3.2=100 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 8.7-35.9 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 9.3-9.6 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 4 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.5 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.6-5.1 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 8.5-10.0 HA GLN 107 - HB3 LEU 422 far 0 89 0 - 9.7-69.0 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.7 563=100, 3.0/1324=79...(18) HA ARG 123 + HG LEU 122 OK 57 90 68 93 4.0-6.5 934/2.1=54, 2.9/3989=52...(8) HA GLN 107 - HG LEU 122 far 0 89 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.1-9.6 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 2.5-2.8 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 8.9-10.3 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.5-2.6 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 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.5-10.1 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.5-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-2.3 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 2.9-3.0 3.0=100 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 8.0-8.6 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.8-3.9 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 3.8-3.9 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): 2 out of 5 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-2.8 3.0=100 QG2 ILE 100 + HA LEU 96 OK 81 83 100 97 4.1-4.2 3465/931=59, 1609/4.1=53...(9) QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.8-8.0 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.3-9.4 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.9 4.3=100 QB ALA 61 - HA LEU 96 far 0 85 0 - 5.8-6.1 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.7-2.9 4.3=100 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 7.6-8.6 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.3-10.7 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 4 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.8-3.9 4.1=100 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 6.6-7.2 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.7-7.3 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.7-2.2 3312=66, 3.0/1189=40...(18) HD2 PRO 58 - QD2 LEU 96 far 0 71 0 - 5.2-6.2 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.8-9.1 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.6-10.2 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 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.8-4.1 4.1=99, 3.0/4014=86...(19) HA ARG 123 - QD1 LEU 122 far 0 90 0 - 5.1-5.8 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.7-6.6 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.6-8.5 HA LEU 122 - QD1 LEU 422 far 0 100 0 - 8.4-38.7 HA GLN 107 - QD1 LEU 422 far 0 89 0 - 9.7-39.0 Violated in 0 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 6 assignments used, quality = 0.57: HA ARG 123 + QD2 LEU 122 OK 40 90 70 62 2.6-6.0 2.9/3992=16, ~3989=13...(11) * HA LEU 122 + QD2 LEU 122 OK 29 100 30 98 1.9-3.5 3.0/4010=37, 563/2.1=35...(20) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 5.6-8.9 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 8.4-9.8 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.6-11.0 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 8.7-9.7 Violated in 7 structures by 0.01 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.8-4.8 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 3 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 7.0-7.2 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.5-7.2 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 7.0-8.4 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 3.9-4.0 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): 2 out of 4 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 95 97 100 98 5.4-5.8 41/42=88, 2068/46=75 HA LEU 96 - HA PRO 58 far 0 71 0 - 7.0-7.4 HA ALA 63 - HA PRO 58 far 0 97 0 - 9.8-9.9 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 5 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLU 54 - HA PRO 58 far 0 90 0 - 5.2-5.5 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 7.7-8.0 HA GLU 113 - HA PRO 58 far 0 89 0 - 7.8-8.1 HA VAL 104 - HA PRO 58 far 0 87 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-2.3 2.3=100 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.1-7.1 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.9-8.5 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.3 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 8.2-18.9 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 8.6-11.1 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.5-9.1 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.6 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 9.2-9.6 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 - HD2 PRO 58 far 2 98 3 - 4.3-6.0 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 5.5-6.0 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 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 - 6.3-6.6 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 6.5-8.3 QD ARG 74 - HA PRO 75 far 0 89 0 - 6.7-7.1 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): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 98 99 100 99 3.0-3.6 2.5/2688=57, 2583=47...(15) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.6-6.2 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.1-8.2 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 9.4-10.2 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 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-3.9 3.8=100 HB2 ARG 108 - HA PRO 109 lone 0 92 25 1 5.0-6.2 HG LEU 89 - HA PRO 109 far 0 89 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 ARG 124 - HA PRO 409 far 0 97 0 - 8.2-65.8 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.8-9.9 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 2 out of 7 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 + HA PRO 112 OK 93 99 100 94 4.7-4.7 3837/3745=41...(8) HA LEU 62 - HA PRO 112 far 0 71 0 - 5.9-6.5 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 8.0-8.1 HA ARG 66 - HA PRO 112 far 0 99 0 - 9.0-9.6 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.6-9.8 HA GLU 81 - HA PRO 112 far 0 65 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.0-5.2 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 5.6-6.7 QB ALA 61 - HA PRO 112 far 0 92 0 - 6.2-6.6 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.6-6.6 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 9.3-9.7 HG LEU 87 - HA PRO 112 far 0 95 0 - 10.0-11.4 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 6 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 - 5.3-6.1 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 7.3-7.6 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.7-8.0 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 8.3-8.8 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 9.0-9.7 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 5 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 - 5.5-5.8 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.7-6.8 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.5-7.7 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 7.7-8.3 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 6 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 - 6.1-6.3 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.6-7.9 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 8.1-8.9 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 8.5-9.3 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 9.7-10.0 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 5 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 - 5.4-5.5 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 7.5-8.1 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 8.2-8.6 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 5.9-7.3 QB ARG 123 - HA PRO 126 far 0 99 0 - 6.8-8.4 HB VAL 104 - HA PRO 126 far 0 90 0 - 8.1-10.1 HB3 PRO 126 - HA PRO 426 far 0 100 0 - 8.8-73.2 HB2 PRO 109 - HA PRO 426 far 0 98 0 - 9.3-65.3 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 10 98 10 - 3.9-6.2 QB GLU 99 - HA PRO 126 far 0 78 0 - 6.6-9.4 QG PRO 126 - HA PRO 426 far 0 100 0 - 9.7-54.7 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.7-4.2 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 5.5-6.9 QG GLU 125 - HB2 PRO 409 far 0 95 0 - 5.6-50.4 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 6.6-7.8 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 7.3-10.6 QB GLN 107 - HB3 PRO 426 far 0 95 0 - 7.4-51.5 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 8.8-12.4 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 4 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 - 4.0-7.7 HA VAL 104 - QG PRO 126 far 0 71 0 - 6.3-8.5 QA GLY 128 - QG PRO 426 far 0 90 0 - 7.2-39.8 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 9 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 4.4-5.2 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 6.1-6.3 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 7.6-7.7 HG3 GLU 67 - HB3 PRO 38 far 0 95 0 - 8.5-11.7 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 8.6-8.8 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 9.0-10.1 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 9.2-10.3 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 9.4-10.0 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 - 8.7-9.0 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 2 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.1-7.1 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.8 QB GLN 105 - HA PRO 98 far 0 99 0 - 7.6-7.8 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 4 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.4-7.7 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.3-10.3 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.4-12.0 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 5 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.5-5.5 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 6.8-7.2 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 8.5-16.0 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.7-2.7 3.8=100 QA GLY 128 - HA PRO 97 far 0 83 0 - 9.8-19.0 HA GLU 54 - HA PRO 97 far 0 95 0 - 9.8-10.2 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 1 assignment used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 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 HB2 GLN 101 - HA PRO 97 lone 12 78 100 15 4.4-4.5 3345/4.9=14 QB GLU 99 - HA PRO 97 far 2 97 3 - 5.6-6.5 HG3 GLN 101 - HA PRO 97 far 0 87 0 - 7.1-7.2 QB GLU 54 - HA PRO 97 far 0 89 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 3 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 4.7-4.7 2.3/3447=100...(6) QB GLN 105 - HA PRO 97 far 0 100 0 - 10.0-10.3 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 3 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 QG GLU 54 - HA PRO 97 far 0 83 0 - 6.5-6.9 HB VAL 119 - HA PRO 97 far 0 93 0 - 9.5-11.4 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 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: * HD3 ARG 44 + HA ARG 44 OK 99 100 100 99 2.1-4.2 5.4=61, 1.8/1150=59...(9) HB2 CYS 69 - HA ARG 44 far 0 99 0 - 5.2-6.5 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.2-4.3 5.4=98, 1.8/1149=95...(8) QD ARG 74 - HA ARG 44 far 0 96 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 QD1 LEU 73 + HA ARG 44 OK 43 93 90 51 4.6-6.7 1821/4.0=15, 195/1843=14...(7) Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 far 0 95 0 - 5.5-6.4 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 2.1-2.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.1-3.6 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.1 52=100, 1170/2.1=68...(8) HA GLN 71 - QG ARG 46 far 0 100 0 - 9.3-10.1 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 9 assignments used, quality = 0.99: * HA ARG 46 + QD ARG 46 OK 99 100 100 99 3.1-3.4 52/2.1=70, 53=61...(7) QA GLY 127 - QD ARG 103 far 9 90 10 - 3.5-6.3 QA GLY 106 - QD ARG 103 far 0 55 0 - 4.3-4.9 HA ILE 100 - QD ARG 103 far 0 53 0 - 5.0-5.2 QA GLY 127 - QD ARG 403 far 0 90 0 - 5.6-38.9 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.8-8.0 HA GLN 105 - QD ARG 103 far 0 95 0 - 7.6-7.9 HA GLN 71 - QD ARG 46 far 0 100 0 - 8.4-9.7 QA GLY 121 - QD ARG 403 far 0 97 0 - 9.2-33.8 Violated in 0 structures by 0.00 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.98: * QD ARG 48 + HA ARG 48 OK 98 100 100 98 2.0-3.9 1185=91, 744/3.0=45...(5) Violated in 2 structures by 0.01 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 4 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 - 6.8-8.8 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.5-8.0 HG LEU 86 - HA ARG 48 far 0 76 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-2.8 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.5-6.0 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.5-8.9 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.9-8.1 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.9-8.1 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 1 assignment used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-2.8 3.4=100 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 2.0-3.9 1173=100, 3.0/744=48...(5) 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 = 0.99: HD3 PRO 75 + HA ARG 70 OK 93 93 100 99 2.2-3.0 2688=73, 1.8/2687=64...(12) * HD3 ARG 70 + HA ARG 70 OK 87 100 88 100 3.8-4.7 1.8/214=65, 3.0/1193=58...(13) HD2 ARG 44 - HA ARG 70 far 0 85 0 - 9.3-10.1 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 2.1-2.8 1195=79, 213/1.8=53...(14) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.8 1193=96, 1.8/213=52...(14) QE MET 83 + HA ARG 70 OK 26 60 98 45 3.8-4.2 2994/2996=27, 996/314=13...(5) QB LEU 84 - HA ARG 70 far 0 97 0 - 4.4-4.9 QD LYS 80 - HA ARG 70 far 0 100 0 - 6.4-8.0 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 8.3-10.7 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 9.8-10.4 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 2.5-2.8 3.8=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.6-9.7 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 3.3-3.9 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 2.3-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.9-5.3 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 2.1-2.3 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 9.6-10.4 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 2.2-2.5 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 8.2-9.2 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 9.0-12.3 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 4 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 6.3-7.5 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 6.9-9.3 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.58 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 2.1-3.4 4034=100, 1.8/1232=80...(12) HB2 LEU 122 - HA ARG 123 far 5 68 8 - 4.1-5.8 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.5-6.3 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 5.8-6.7 HB ILE 100 - HA ARG 123 far 0 99 0 - 6.1-8.3 Violated in 0 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 2.1-2.6 4033=80, 1.8/4034=66...(13) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 7.2-8.3 Violated in 0 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 3 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 3.3-3.9 1232/2.5=77, 4034/2.5=74...(12) HA LEU 122 - QD ARG 123 far 0 90 0 - 6.9-7.4 HA ALA 61 - QD ARG 123 far 0 97 0 - 9.8-10.8 Violated in 2 structures by 0.00 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 2.5-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 6.4-7.0 HB ILE 100 - HA ARG 124 far 0 90 0 - 9.5-12.7 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 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.5-4.3 574=94, 573/2.1=92...(7) 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 3.9-4.1 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.5-2.6 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 = 0.91: * QG ARG 74 + HA ARG 74 OK 91 100 100 91 2.3-2.5 3.4=78, 2.1/2653=40...(5) QB ALA 43 - HA ARG 74 far 0 76 0 - 6.7-7.1 QG ARG 66 - HA ARG 74 far 0 100 0 - 9.3-10.1 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 6 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.7-3.2 3.3=100 QE MET 83 - QD ARG 74 far 0 73 0 - 5.0-5.4 HG LEU 84 - QD ARG 74 far 0 81 0 - 8.1-9.4 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 8.6-9.5 HG LEU 87 - QD ARG 74 far 0 97 0 - 9.0-10.4 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.2-10.8 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 2 assignments used, quality = 0.93: * HB2 ARG 74 + QD ARG 74 OK 93 100 100 93 1.9-2.3 3.3=83, 3.0/2653=33...(4) QB ARG 46 - QD ARG 74 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-4.1 3636=91, 1.8/3635=83...(6) HD3 ARG 108 - HA GLN 107 far 0 61 0 - 6.4-8.3 Violated in 0 structures by 0.00 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 2.6-3.8 3635=100, 1.8/1273=88...(6) HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.4-6.8 QD ARG 103 - HA GLN 107 far 0 33 0 - 6.6-7.2 HD2 ARG 108 - HA GLN 107 far 0 61 0 - 6.6-7.5 QD ARG 103 - HA GLN 407 far 0 33 0 - 9.3-51.9 QD ARG 103 - HA ARG 108 far 0 65 0 - 9.6-10.0 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 4 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 lone 2 61 40 6 4.3-5.9 3647=3, 1.8/3648=3 HG LEU 89 - HA ARG 108 far 0 78 0 - 7.4-8.1 QB GLN 91 - HA ALA 61 far 0 46 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 2 out of 7 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 64 92 100 70 4.2-4.3 ~501=28, ~3706=25...(5) HB2 ARG 108 - HA GLN 107 far 9 61 15 - 4.1-4.9 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 6.6-6.6 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 7.2-7.6 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 7.6-8.0 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.7 3.4=100 QG ARG 108 - HA GLN 107 far 9 61 15 - 3.8-6.0 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.7-4.8 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.2-8.5 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.2-9.6 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 9.2-10.0 QG ARG 108 - HA GLN 407 far 0 61 0 - 9.9-49.0 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 10.0-10.8 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 2 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.0-6.4 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 - 7.2-9.7 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; 5.19 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.6-5.2 1292=91, 184/1.8=90...(15) HA LEU 62 + HD3 ARG 66 OK 50 85 88 68 4.2-7.2 211/2439=31, 1290/1.8=29...(4) HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.0-7.4 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 7.5-11.4 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 7.8-10.5 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 9.0-11.7 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 = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.6-4.7 184=100, 1292/1.8=80...(14) HA LEU 62 + HD2 ARG 66 OK 57 85 95 71 4.3-7.2 211/940=32, 2417/2.5=29...(4) HA LYS 80 - HD2 ARG 66 far 0 97 0 - 6.8-9.1 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.0-7.4 HA GLU 113 - HD2 ARG 66 far 0 100 0 - 7.1-11.1 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.35 A increased from 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.6-5.2 5.4=96, 1.8/184=93...(15) HB3 PHE 92 - HA GLU 113 far 0 50 0 - 6.9-7.3 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.3-8.2 HD3 ARG 66 - HA GLU 113 far 0 58 0 - 7.5-11.4 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 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): 1 out of 2 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-3.4 2203=100, 1.8/2204=66...(11) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 5.2-7.3 Violated in 1 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 3 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 43 57 100 76 2.4-2.7 3.3/2593=27, 989/196=24...(7) QG PRO 75 - HA GLU 67 far 0 74 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.73 A increased from 3.32 A): 2 out of 3 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.9-3.9 1.8/2227=83, 4.2=71...(17) HG2 GLU 67 + HA GLU 67 OK 70 70 100 99 3.6-3.7 3.9=84, 1.8/191=63...(7) HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.7-10.1 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 4 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.0-4.0 4.1=93, 1337/1.8=85...(17) HA ALA 63 - HG3 GLN 64 far 0 85 0 - 4.7-6.7 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.3-7.0 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 6.7-7.0 Violated in 1 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.5-3.6 159=88, 1336/1.8=62...(20) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 5.1-5.2 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.0-7.1 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 6.9-7.7 Violated in 1 structures by 0.02 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; 4.19 A increased from 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 3.0-4.0 4.1=100 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.3-7.0 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.5-9.7 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 2.2-2.3 3.0=84, 2347/2.9=34...(16) QB GLU 67 + HA GLN 64 OK 63 85 100 74 2.6-3.0 2466=34, 3.3/214=30...(5) QG GLU 53 - HA TYR 52 far 2 63 3 - 3.4-3.5 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.4-5.3 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 6.8-7.3 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.2-8.9 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.5-8.9 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.6-8.9 QG GLU 53 - HA GLN 64 far 0 96 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.5 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 5.4-5.8 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.5-6.3 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.8-6.1 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.3-7.1 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 3 assignments used, quality = 0.97: * HG3 GLN 71 + HA GLN 71 OK 95 100 100 95 2.6-2.7 1.8/1355=51, 1354=48...(7) QG GLN 82 + HA GLN 82 OK 49 59 100 84 2.0-3.3 3.5=73, 1056/2.9=40, ~1354=3 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 9.6-12.3 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): 3 out of 6 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 97 100 100 97 2.6-2.7 1348=66, 1355/1.8=55...(7) HA GLN 82 + QG GLN 82 OK 61 67 100 90 2.0-3.3 3.5=81, 2.9/1056=43...(4) HB3 SER 79 + QG GLN 82 OK 24 86 93 31 1.9-4.1 326/2934=31 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.5-7.1 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 8.7-10.4 HB3 SER 111 - QG GLN 82 far 0 91 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.80 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.6-3.7 221=99, 2.9/271=65...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.6-8.3 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.7-9.4 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 - 4.7-5.0 HB2 PRO 38 - HG2 GLU 67 far 0 95 0 - 9.9-12.9 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 3 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.3-2.4 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 4.0-4.3 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 6.0-6.2 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.6-3.7 3.9=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 9.7-10.1 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 1 assignment used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.3-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 3.0-3.0 3.0=94, 1323/1.8=44...(19) HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 3.6-3.9 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 7.1-7.5 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 7.1-7.5 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.9-8.3 HA GLU 60 - QB GLU 67 far 0 97 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.86 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.6-3.7 2907=95, 1.8/2906=66...(14) HB2 MET 83 - HA GLU 81 far 0 100 0 - 6.3-7.3 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 7.0-8.7 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 2 assignments used, quality = 0.45: HB2 PHE 92 + HA LEU 89 OK 45 56 100 81 2.6-2.9 4.0/2935=38, 2.7/3192=32...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.1-3.1 325=100, 326/1.8=83...(7) HA GLU 114 - HG3 GLU 85 far 0 93 0 - 8.9-9.8 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 9.0-10.1 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 4 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.8-3.6 326=100, 325/1.8=80...(5) HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.0-8.7 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 9.1-10.0 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 9.8-11.5 Violated in 1 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 - 8.8-10.5 Violated in 20 structures by 4.06 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.6-3.7 3.8=100 HA PHE 92 + HG2 GLN 91 OK 61 76 100 80 4.9-5.4 3229/3214=43...(4) HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.9-8.2 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 9.3-9.7 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 - 8.9-11.0 Violated in 20 structures by 4.67 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 2.6-3.0 3.8=100 HA PHE 92 - HG3 GLN 91 far 2 76 3 - 3.6-6.2 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 8.0-8.5 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 49 - HA GLN 91 far 0 99 0 - 9.0-9.5 HB3 HIS 51 - HA GLN 91 far 0 90 0 - 9.2-11.0 Violated in 20 structures by 3.17 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 2.8-3.3 416=97, 3.6/243=38...(6) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.9-5.1 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.5-7.9 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 9.8-10.5 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 0 assignments used, quality = 0.00: Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.1-2.6 460=100, 2.9/1215=46...(11) QA GLY 106 - QG GLN 105 far 0 78 0 - 5.1-5.2 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 6.2-6.5 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.7-8.1 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.3-8.6 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.8-9.2 HA PRO 112 - QG GLN 105 far 0 99 0 - 9.3-10.6 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.5-9.8 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 9.6-15.7 HA GLN 91 - QG GLN 105 far 0 100 0 - 9.8-10.6 QA GLY 127 - QG GLN 105 far 0 99 0 - 10.0-13.4 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 6 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.1-2.3 3.5=98, 3.0/1232=45...(6) HA ARG 108 - QG GLN 107 far 0 96 0 - 5.6-6.4 HA LEU 122 - QG GLN 407 far 0 89 0 - 6.0-51.0 HA LEU 122 - QG GLN 107 far 0 89 0 - 6.3-7.3 HA GLN 107 - QG GLN 407 far 0 100 0 - 9.6-51.5 HA ARG 123 - QG GLN 107 far 0 100 0 - 9.6-11.0 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 5 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.2-3.0 492=99, 1431/1.8=82...(14) HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 5.2-7.0 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 6.6-7.1 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 8.2-9.6 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.5-3.1 491=98, 1429/1.8=62...(13) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.8-7.2 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 6.7-7.4 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 8.5-9.8 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 9 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.5-2.6 3.0=100 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.6-6.6 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.3-7.4 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 7.6-9.7 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 8.0-8.6 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 8.7-9.2 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 8.8-9.6 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.4-9.9 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.88 A increased from 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.6-3.7 504=100, 502/1.8=90...(8) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 8.4-8.8 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 5 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.7-2.8 502=100, 504/1.8=65...(9) HA LEU 96 - QG GLU 54 far 0 79 0 - 5.2-5.7 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 5.5-6.0 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.0-6.2 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 9.2-9.8 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 2.0-2.5 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.1-6.5 QB GLN 107 - HA GLU 425 far 0 100 0 - 6.4-52.2 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 4 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.7-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 7.3-9.2 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 8.0-9.2 HG LEU 118 - HA GLU 425 far 0 100 0 - 8.8-67.6 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-5.2 2.2/4082=100...(6) QB GLU 99 - HA GLU 125 far 0 95 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 8.5-11.9 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 2.0-2.5 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 8.5-11.4 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 2.3-2.3 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 6.8-6.9 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 8.7-8.8 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.6-2.6 3.0=100 HA GLU 67 + QB ARG 70 OK 48 64 100 75 2.4-2.7 2593/3.3=26, 2596/2.5=22...(7) HA THR 56 - HB2 GLU 53 far 0 83 0 - 5.3-5.4 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 7.5-7.6 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 9.5-9.9 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 2.3-2.3 3.0=100 HB ILE 100 - HA GLU 53 far 0 73 0 - 8.2-8.7 HB3 ARG 124 - HA ALA 417 far 0 96 0 - 8.9-67.6 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.0-2.1 1521=95, 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 2.0-3.5 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 2 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 8.7-10.1 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 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.0 2.0/1476=92, 1498/1.8=87...(8) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-6.8 Violated in 4 structures by 0.04 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - HB3 ASP 37 far 0 95 0 - 8.5-11.6 HG3 GLU 76 - HB3 ASP 37 far 0 85 0 - 9.1-12.2 Violated in 20 structures by 4.71 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.03 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 117 + HB3 ASP 120 OK 96 97 100 99 3.8-4.0 1492/1.8=85, 3899=53...(6) HA ALA 117 - HB3 ASP 420 far 0 97 0 - 5.0-58.4 HA2 GLY 57 - HB3 ASP 120 far 0 76 0 - 5.5-7.8 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 9.8-12.2 HA THR 56 - HB3 ASP 120 far 0 78 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 4.16 A increased from 3.92 A): 1 out of 4 assignments used, quality = 0.73: HG2 PRO 58 + HB3 ASP 120 OK 73 96 100 77 1.9-4.2 1489/1.8=49, 1536=22...(5) HB VAL 119 - HB3 ASP 120 far 2 81 3 - 4.4-7.1 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 7.5-9.4 HG2 PRO 58 - HB3 ASP 420 far 0 96 0 - 7.8-57.5 Violated in 4 structures by 0.02 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 5.13 A increased from 4.32 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 117 + HB3 ASP 120 OK 100 100 100 100 4.8-5.3 2.1/1485=95, 1490/1.8=84...(6) QB ALA 117 - HB3 ASP 420 far 5 100 5 - 4.4-32.9 Violated in 2 structures by 0.02 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 5.25 A increased from 4.67 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + HB3 ASP 120 OK 96 96 100 100 3.9-5.2 1491/1.8=90, 806/1494=84...(6) QG2 VAL 119 - HB3 ASP 420 far 0 96 0 - 8.9-32.6 Violated in 0 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.93: HG2 PRO 58 + HB2 ASP 120 OK 83 99 100 84 2.0-3.4 1486/1.8=69, 805/1496=19...(5) HB VAL 119 + HB2 ASP 120 OK 56 90 68 92 4.1-6.4 2.1/1491=50...(6) QG GLU 54 - HB2 ASP 120 far 0 97 0 - 8.4-9.4 HG2 PRO 58 - HB2 ASP 420 far 0 99 0 - 9.2-56.0 Violated in 0 structures by 0.00 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.95 A increased from 4.40 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.3-4.7 2.1/3900=98, 1487/1.8=76...(6) QB ALA 117 - HB2 ASP 420 far 0 100 0 - 5.8-31.8 Violated in 0 structures by 0.00 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 99 3.9-4.9 1761/3.0=75...(6) Violated in 2 structures by 0.01 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 3.0-3.3 3900=97, 1485/1.8=63...(6) HA2 GLY 57 - HB2 ASP 120 far 0 76 0 - 5.9-7.3 HA ALA 117 - HB2 ASP 420 far 0 97 0 - 6.7-57.1 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + HB3 ASP 120 OK 98 100 100 98 2.7-4.0 1495/1.8=74, 597/1494=63...(6) H GLY 121 - HB3 ASP 420 far 0 100 0 - 5.9-62.1 H GLY 128 - HB3 ASP 120 far 0 60 0 - 8.7-12.9 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.6-10.4 Violated in 2 structures by 0.02 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 96 2.6-3.1 804/1.8=73, 4.1=49...(7) H ASP 120 - HB3 ASP 420 far 0 99 0 - 6.9-59.9 Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.97: H GLY 121 + HB2 ASP 120 OK 97 100 100 97 2.7-3.6 1493/1.8=75, 597/1496=60...(6) H GLY 121 - HB2 ASP 420 far 0 100 0 - 7.0-60.6 H GLY 128 - HB2 ASP 120 far 0 60 0 - 8.3-14.0 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 98 2.1-2.4 1494/1.8=73, 804=65...(7) H ASP 120 - HB2 ASP 420 far 0 96 0 - 8.4-58.4 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.2 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 3.5-4.6 2.0/1497=87, 1483/1.8=69...(8) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-6.0 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 9.0-10.3 Violated in 2 structures by 0.01 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; 3.73 A increased from 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 3.3-3.7 3.7=99, 1.8/1556=85...(12) Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.07 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.96: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.8-4.9 2.3/1556=99, 2.3/1501=96...(13) HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.89: HB3 PRO 38 + HA2 GLY 39 OK 89 100 100 89 4.4-4.6 ~2529=48, ~640=41...(5) HB2 GLU 41 - HA2 GLY 39 far 0 68 0 - 5.5-6.2 Violated in 1 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 = 0.94: QB ALA 42 + HA2 GLY 39 OK 94 100 100 94 2.7-3.2 1510/1.8=72, 646/3.0=57...(4) Violated in 0 structures by 0.00 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.2-2.2 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 1.9-2.3 1554=98, 1.8/1557=74...(11) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-4.5 2.9/1505=91, 2.9/1506=91...(11) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.0-7.6 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.1-10.3 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 4.3-4.4 2.3/1505=95, 2.3/1506=95...(11) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.60: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.1-4.4 2.3/1505=89, 2.3/1506=89...(11) HB3 PRO 38 - HA3 GLY 39 far 0 100 0 - 5.3-5.4 HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 42 + HA3 GLY 39 OK 95 100 100 95 3.9-4.6 1504/1.8=83, 646/3.0=62, ~580=20 Violated in 0 structures by 0.00 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.47 A increased from 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 5.0-5.3 2.9/1556=99, 2.9/1501=95...(14) HB3 TRP 72 - HA2 GLY 39 far 2 87 3 - 5.7-7.5 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.0-9.7 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 = 0.88: QB ALA 42 + HB2 PRO 38 OK 88 99 100 89 3.5-4.5 1526/2.2=79, 646/4.4=45 Violated in 2 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 - 5.4-8.7 Violated in 20 structures by 3.20 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 6 assignments used, quality = 1.00: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 81 87 100 94 3.8-3.9 3177/2266=28, ~1129=26...(13) HA GLN 59 - HB2 PRO 112 far 0 70 0 - 6.1-6.8 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.6-6.9 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.6-8.2 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.9-8.0 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 2.0-2.1 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 3.9-4.0 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 3 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.6-10.1 HA PRO 38 - HG LEU 68 far 0 99 0 - 8.4-14.1 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 0 90 0 - 3.6-5.0 QD PRO 38 - HG LEU 68 far 0 99 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 3.4-6.2 HG3 GLU 67 - HG LEU 68 far 0 97 0 - 3.8-6.2 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 7.5-9.3 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 7.6-12.1 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; 4.11 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.86: QB ALA 42 + QG PRO 38 OK 86 100 100 86 3.5-4.1 1517/2.2=62, 4.7/1528=41 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.3-9.7 Violated in 1 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.8-9.6 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 7.8-10.5 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 7.9-9.4 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.5-10.2 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 8.5-11.7 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 4.09 A increased from 3.84 A): 1 out of 11 assignments used, quality = 0.44: QB ALA 43 + QG PRO 38 OK 44 100 100 44 3.2-3.9 4.7/1526=40, ~3807=7 QB ALA 43 - HG LEU 68 far 0 99 0 - 4.7-6.7 QG ARG 74 - QG PRO 38 far 0 68 0 - 5.6-6.5 QG ARG 66 - HG LEU 68 far 0 79 0 - 6.0-8.3 QG ARG 48 - HG LEU 68 far 0 98 0 - 6.5-10.1 HG LEU 45 - HG LEU 68 far 0 99 0 - 7.9-13.5 QB ALA 95 - HG LEU 68 far 0 99 0 - 8.0-8.8 HG LEU 45 - QG PRO 38 far 0 100 0 - 8.5-11.0 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.2 1497=100, 3.0/1475=87...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 6.9-7.9 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 2.0-3.5 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 4 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 - 8.2-8.3 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 8.5-10.8 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HG LEU 68 - QD PRO 38 far 0 99 0 - 9.4-11.3 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 9.9-10.2 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 = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 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 - 6.4-7.3 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 5 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 + HG2 PRO 58 OK 44 81 75 73 1.9-4.2 1486=41, 1.8/1489=33...(5) HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 6.0-6.6 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 7.8-57.5 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 5.9-7.1 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.4-6.5 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 9.3-9.7 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 9.5-13.4 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.7-3.0 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 2 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 - 6.2-7.1 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 3 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 2.7-2.7 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 9.7-20.3 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 3.9-4.0 3.8=100 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 1 assignment used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.88 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.41: HB2 ASP 37 + HD3 PRO 40 OK 41 76 100 54 4.5-4.9 642/641=54 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 6.0-7.1 Violated in 1 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 2.7-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 8.2-8.3 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 9.8-13.1 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 - 5.5-6.0 HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 5.8-7.3 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 7.5-7.8 Violated in 20 structures by 1.15 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 10 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 26 48 80 68 3.3-3.9 4.5=37, 3.4/4083=26...(5) HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 3.9-4.0 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 6.9-7.4 QB GLN 107 - HD2 PRO 426 far 0 58 0 - 7.0-52.2 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.3-8.4 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 8.6-10.6 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 9.2-12.8 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 9.5-12.5 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-2.3 1506=99, 1557/1.8=74...(11) Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 3.3-3.7 3.7=100 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.0-8.3 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.0-9.1 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 5 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.8-2.9 3.7=65, 1.8/1557=63...(13) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.6-6.6 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.9-7.3 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.3-8.8 HA GLU 114 - HD2 PRO 426 far 0 54 0 - 9.6-66.1 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.2-2.2 3.7=81, 1.8/1556=79...(12) HA LEU 118 - HD2 PRO 126 far 0 44 0 - 5.9-9.8 HA LEU 118 - HD2 PRO 426 far 0 44 0 - 9.1-70.3 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 9.2-9.9 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 9.7-13.7 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 = 0.89: H GLU 41 + HD3 PRO 40 OK 89 92 100 97 2.7-3.8 1560/1.8=79, 1562/2.3=74 H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.0-4.1 641=98, 3.0/1554=84...(13) 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 6 assignments used, quality = 0.89: H GLU 41 + HD2 PRO 40 OK 89 92 100 97 2.6-2.7 1558/1.8=79, 1562/2.3=74 H ARG 124 - HD2 PRO 126 poor 15 48 30 - 3.8-5.6 H GLY 121 - HD2 PRO 126 far 2 68 3 - 5.1-9.4 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.8-10.1 H VAL 104 - HD2 PRO 126 far 0 68 0 - 8.7-10.6 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.5-4.6 4.8=92, 641/1.8=89...(12) 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 = 0.94: H GLU 41 + HG3 PRO 40 OK 94 98 100 96 2.2-4.0 1558/2.3=70, 1560/2.3=69 H LEU 73 - HG3 PRO 40 far 0 83 0 - 8.5-9.4 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 2.70 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.98: H GLU 41 + HG2 PRO 40 OK 96 100 100 96 2.3-2.5 1562/1.8=73, 1558/2.3=60 H GLY 121 + HG2 PRO 58 OK 55 99 63 88 4.7-6.0 1493/1486=50, 1317=42...(5) H LEU 73 - HG2 PRO 40 far 0 68 0 - 8.3-9.6 H ALA 115 - HG2 PRO 58 far 0 83 0 - 8.5-8.8 H GLY 121 - HG2 PRO 358 far 0 99 0 - 9.0-58.5 H VAL 104 - HG2 PRO 58 far 0 99 0 - 9.5-11.3 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 1 assignment used, quality = 0.94: HD1 TRP 72 + QB PRO 40 OK 94 99 100 95 2.7-3.5 51/2.2=88, 220=36...(5) 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 3.1-3.3 4.0=100 H ARG 70 - QB PRO 40 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.7 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.6-4.2 4.2=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 3.6-4.2 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): 2 out of 2 assignments used, quality = 0.99: H ARG 46 + HA ALA 43 OK 95 100 100 95 3.3-3.5 664/1584=64, 127/3.6=43...(7) H ARG 46 + HA ALA 42 OK 86 95 100 90 3.8-4.3 665/1583=56, 669/1581=47...(6) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 5 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.8 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.8 3.0=100 H ALA 43 + HA ALA 42 OK 76 83 100 92 3.5-3.6 3.6=73, 698/2.1=59...(5) H ALA 42 - HA ALA 43 far 0 100 0 - 5.3-5.5 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.94: H LEU 45 + HA ALA 43 OK 76 87 100 88 4.1-4.6 124/3.6=51, 684/1584=39...(5) H LEU 45 + HA ALA 42 OK 75 79 100 95 3.5-4.0 3.7/1583=54, 680=51...(7) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.89: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 59 66 95 95 4.2-4.9 121/3.6=64, 579/3.0=58...(6) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.94: QD ARG 46 + HA ALA 43 OK 80 84 100 94 3.0-3.7 2.9/1584=68, 694/3.0=43...(6) QD ARG 46 + HA ALA 42 OK 71 92 100 78 3.1-4.0 694/3.6=39, 1797/2.1=35...(5) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.2-9.2 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.3-9.4 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 45 + HA ALA 42 OK 91 94 100 96 2.1-3.3 1948=80, 3.1/1583=48...(7) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 4.8-6.5 Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.56 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 68 + HA ALA 43 OK 98 100 100 98 3.8-4.4 2504/2.1=95...(3) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.4-8.2 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.89 A increased from 3.66 A): 1 out of 6 assignments used, quality = 0.81: HB2 LEU 45 + HA ALA 42 OK 81 95 100 86 2.8-4.0 3.1/1581=61, 685/680=32...(5) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 5.0-6.2 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.9-7.6 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.5-8.3 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 9.5-10.5 Violated in 1 structures by 0.01 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.85: QB ARG 46 + HA ALA 43 OK 85 99 100 87 2.2-2.7 1627/2.1=46...(7) QB ARG 46 - HA ALA 42 far 0 93 0 - 4.5-5.0 Violated in 0 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.29: HG2 GLU 41 + HA ALA 42 OK 29 66 100 44 4.2-4.7 ~701=44 HB2 PRO 38 - HA ALA 43 far 2 71 3 - 4.3-7.7 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 6.2-7.8 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.3-8.7 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.3-7.7 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.53 A increased from 4.27 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + HA ALA 102 OK 99 100 100 99 4.2-4.4 1219/513=67, 1211/2.9=67...(7) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.0-6.9 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.6-7.9 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.8-6.9 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 8.0-8.2 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.93: QB GLN 105 + HA ALA 102 OK 93 99 100 94 2.7-2.8 2.1/1588=51, 1216/513=43...(8) QG PRO 126 - HA ALA 102 far 0 81 0 - 9.1-10.4 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 9.3-9.6 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 3.6-4.1 2.1/1587=86, 4095=65...(9) HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.3-5.5 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 7.1-7.4 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 - HA ALA 102 far 0 73 0 - 8.8-9.4 Violated in 20 structures by 5.11 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 3.5-4.4 496=99, 2.9/1588=80...(7) 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 3.5-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.7-6.8 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 2.8-2.8 2.9=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.7-5.1 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 3.8-3.9 513=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 1 assignment used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.5-3.2 888/882=75, 2.1/1596=68...(12) Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.87: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 2.6-4.6 2.1/1595=81, 889/882=78...(10) 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 1 assignment used, quality = 0.95: QD2 LEU 65 + QB ALA 61 OK 95 96 100 100 3.5-4.8 2.1/1598=91, 281/277=65...(10) Violated in 4 structures by 0.01 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 2.1-3.3 2.1/1597=51, 271/266=49...(12) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 6.4-7.1 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 5.28 A increased from 4.22 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 119 + QB ALA 61 OK 93 93 100 99 4.6-5.2 3974/233=71, 250/244=65...(7) HG LEU 65 + QB ALA 61 OK 83 83 100 100 3.7-5.7 2.1/1598=98, 2.1/1597=89...(7) QD2 LEU 68 - QB ALA 61 far 0 60 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.91: QG2 THR 56 + QB ALA 61 OK 91 93 100 98 3.3-3.7 1768=68, 894/892=50...(9) HB3 LEU 62 - QB ALA 61 far 0 89 0 - 4.3-4.8 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 5.6-8.5 Violated in 2 structures by 0.01 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 - 5.8-6.3 QB ALA 55 - QB ALA 61 far 0 97 0 - 7.2-7.5 Violated in 20 structures by 2.34 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 3.0-3.5 2.3/1665=97, 4.0/1664=75...(8) Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 8 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.7-3.9 3.0/882=84, 2368/1598=51...(10) HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.8-6.0 HA GLU 54 - QB ALA 61 far 0 60 0 - 5.8-6.1 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 6.8-7.2 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.8-7.1 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.1-8.6 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 8.5-9.0 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.98: HA GLN 59 + QB ALA 61 OK 94 96 100 99 4.5-4.7 877/882=71, 3.5/1671=54...(8) HA PHE 92 + QB ALA 61 OK 69 71 100 97 3.4-4.0 84/266=49, 3230/1598=47...(9) HA PRO 112 - QB ALA 61 far 0 96 0 - 6.2-6.6 HA GLN 91 - QB ALA 61 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.93: HA PRO 58 + QB ALA 61 OK 93 100 100 94 2.7-2.9 46/233=47, 42/244=43...(7) Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.85 A increased from 4.09 A): 1 out of 3 assignments used, quality = 0.62: HG3 GLU 60 + QB ALA 61 OK 62 63 100 99 4.5-5.2 5.0/1671=48...(10) HB VAL 88 - QB ALA 61 far 0 100 0 - 8.0-8.5 QG GLU 99 - QB ALA 61 far 0 96 0 - 9.7-10.1 Violated in 1 structures by 0.02 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 4.48 A increased from 3.58 A): 2 out of 8 assignments used, quality = 0.99: HB2 GLU 60 + QB ALA 61 OK 92 92 100 100 4.2-4.4 891/892=71, 2236/1600=60...(9) QG GLU 53 + QB ALA 61 OK 91 96 100 95 3.9-4.3 2078/1600=61...(5) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 6.3-6.6 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.7-8.2 QB GLU 67 - QB ALA 61 far 0 85 0 - 8.1-8.4 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.4-9.7 QG GLU 90 - QB ALA 61 far 0 100 0 - 9.8-10.5 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.6-6.1 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 7.9-8.5 Violated in 20 structures by 1.64 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG2 ILE 100 OK 99 100 100 99 1.8-2.0 2.1/3465=54, 3317=43...(27) Violated in 0 structures by 0.00 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.65 A increased from 3.07 A): 1 out of 1 assignment used, quality = 0.50: QG1 VAL 119 + QG2 ILE 100 OK 50 63 100 80 1.8-3.6 3951/1609=39...(8) Violated in 0 structures by 0.00 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.4-2.6 3.2=100 HB3 LEU 122 - QG2 ILE 100 poor 11 100 30 38 3.0-5.1 ~4005=13, 1879/3946=9...(9) HB2 LEU 96 - QG2 ILE 100 far 2 65 3 - 3.8-4.1 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 6 assignments used, quality = 0.00: HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 4.6-4.8 QB GLU 54 - QG2 ILE 100 far 0 95 0 - 5.2-5.8 QB GLU 99 - QG2 ILE 100 far 0 92 0 - 5.2-5.4 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.8-5.9 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 6.2-6.3 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 8.9-10.3 Violated in 20 structures by 0.58 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 4.2-4.5 3477/3.2=68, 3457/2.1=64...(8) HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 6.2-7.1 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.3-7.0 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 2.9-3.0 3378/2.1=63, 2728/3.2=54...(31) QD ARG 103 - QG2 ILE 100 far 0 100 0 - 5.6-5.8 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.36 A increased from 4.10 A): 2 out of 6 assignments used, quality = 0.95: HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 4.1-4.2 1.8/1614=87...(33) HA VAL 104 + QG2 ILE 100 OK 76 100 85 89 4.6-5.0 3.0/1676=62...(6) HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 6.8-9.2 HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 6.9-7.4 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 7.9-8.2 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.6-10.2 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 3 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.2-2.3 3.2=100 HA PHE 92 - QG2 ILE 100 far 0 60 0 - 7.6-8.1 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.66 A increased from 3.44 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + QB ALA 116 OK 99 99 100 100 3.0-3.6 2.1/1619=82, 166/162=37...(16) Violated in 0 structures by 0.00 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + QB ALA 116 OK 98 99 100 99 1.7-2.1 2.1/1618=49...(23) Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.99: HB3 PRO 58 + QB ALA 116 OK 99 100 100 99 1.9-2.2 2138=67, 1.8/2132=44...(15) QB GLN 59 - QB ALA 116 far 0 57 0 - 3.8-4.2 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.4-4.8 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.5-6.8 HB2 GLU 125 - QB ALA 416 far 0 81 0 - 8.8-36.6 QG PRO 126 - QB ALA 116 far 0 96 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.94 A increased from 3.50 A): 2 out of 7 assignments used, quality = 0.93: HG2 PRO 58 + QB ALA 116 OK 88 89 100 99 3.0-4.0 2.3/1620=82, 2.3/2132=62...(9) HB VAL 119 + QB ALA 116 OK 45 68 70 95 4.1-5.4 3960/2.1=43, ~1759=40...(9) HG3 GLU 113 - QB ALA 116 far 8 83 10 - 4.5-5.1 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 6.0-6.2 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 7.6-8.1 QG GLU 54 - QB ALA 116 far 0 83 0 - 8.2-8.9 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 8.7-9.1 Violated in 0 structures by 0.00 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 = 0.69: HG3 GLN 59 + QB ALA 116 OK 69 71 100 97 2.9-3.8 2205=51, 1.8/2206=51...(7) HG2 GLU 60 - QB ALA 116 far 0 87 0 - 7.7-8.5 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.7-9.0 QG GLN 105 - QB ALA 116 far 0 73 0 - 9.9-11.1 Violated in 2 structures by 0.01 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.90: HA GLU 113 + QB ALA 116 OK 90 92 100 98 2.3-2.7 3842=70, 3837/1619=35...(12) HD3 PRO 58 - QB ALA 116 far 0 100 0 - 4.7-5.0 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 7.0-7.2 HA VAL 104 - QB ALA 116 far 0 90 0 - 7.8-8.4 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.9-8.3 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 9.3-10.1 HA ARG 66 - QB ALA 116 far 0 95 0 - 9.4-10.0 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.6-9.8 QA GLY 128 - QB ALA 116 far 0 71 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.8-3.9 2.9/1294=75, 2075=53...(9) HA2 GLY 57 - QB ALA 116 far 0 81 0 - 6.2-6.4 HA GLU 60 - QB ALA 116 far 0 99 0 - 6.4-6.7 HA THR 56 - QB ALA 116 far 0 73 0 - 9.6-9.8 HA ALA 117 - QB ALA 416 far 0 96 0 - 9.7-28.0 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.7-4.0 2.3/1620=96, 2.3/2132=81...(10) Violated in 0 structures by 0.00 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 - QB ALA 43 far 0 63 0 - 7.9-8.4 QB ARG 66 - QB ALA 43 far 0 100 0 - 8.5-9.3 Violated in 20 structures by 3.82 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.00 A increased from 3.76 A): 1 out of 3 assignments used, quality = 0.71: QB ARG 46 + QB ALA 43 OK 71 73 100 96 3.7-4.2 1584/2.1=64...(8) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.8-7.3 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 9.8-10.2 Violated in 2 structures by 0.01 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.37: QB GLN 71 + QB ALA 43 OK 37 97 100 39 1.9-2.5 2341/1652=39 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.9-6.9 QB GLU 67 - QB ALA 43 far 0 99 0 - 7.4-7.8 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 9.4-10.0 HG3 MET 83 - QB ALA 43 far 0 83 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 2 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + QB ALA 43 OK 89 90 100 99 1.7-1.8 3.0/1632=59, 2633=56...(13) HA ARG 44 + QB ALA 43 OK 86 93 100 92 3.7-3.8 3.0/716=58, 3.0/1825=23...(12) QB PRO 40 - QB ALA 43 far 0 97 0 - 4.4-4.8 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 = 0.78: HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 1.8-2.1 3.0/1632=76, 1.8/2633=75...(10) HB2 PHE 47 + QB ALA 43 OK 38 81 100 47 3.8-4.2 674/678=19, 1810/1629=17...(4) Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.57: HA PRO 40 + QB ALA 43 OK 57 96 100 60 2.9-3.4 740/1654=39, 51/1651=30 Violated in 1 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.85: HA TRP 72 + QB ALA 43 OK 85 93 100 91 2.3-2.6 2.9/1652=42, 3.0/2633=36...(8) Violated in 0 structures by 0.00 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 4.40 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + QB ALA 43 OK 99 100 100 99 3.9-4.3 2504=87, 1582/2.1=70...(7) HG LEU 65 - QB ALA 43 far 0 99 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.82: QD1 LEU 73 + QE MET 83 OK 82 100 83 99 2.0-3.8 2.1/1782=57, 1921=37...(22) ?HB3 LEU 73 - QE MET 83 poor 20 39 100 50 2.4-3.2 1777/1782=14...(10) HB3 ARG 44 - QE MET 83 far 0 92 0 - 8.7-10.7 Violated in 19 structures by 0.49 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.73 A increased from 2.57 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 84 + QE MET 83 OK 93 100 100 93 2.5-2.7 2994=43, 3067/1782=29...(16) ?HB3 LEU 73 + QE MET 83 OK 48 95 98 52 2.4-3.2 1932/1782=13...(9) QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.8-5.3 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.9-10.7 Violated in 0 structures by 0.00 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 2.8-3.0 3.4=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.0-5.9 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 - QE MET 83 far 0 99 0 - 5.3-5.9 HB2 LEU 68 - QE MET 83 far 0 81 0 - 9.7-10.3 Violated in 20 structures by 2.61 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.56 A increased from 3.00 A): 1 out of 3 assignments used, quality = 0.80: HA LYS 80 + QE MET 83 OK 80 98 100 82 3.0-3.5 3.0/1650=32...(7) HA LEU 84 - QE MET 83 far 0 87 0 - 4.7-4.8 HA ARG 66 - QE MET 83 far 0 85 0 - 7.2-7.6 Violated in 1 structures by 0.01 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.23 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 4.1-4.1 3.0/2977=71, 3.0/1648=70...(10) Violated in 0 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.78: HA LEU 73 + QE MET 83 OK 59 60 100 98 3.6-3.7 4.1/1782=52, 4.1/1635=44...(14) HD3 PRO 75 + QE MET 83 OK 48 63 100 77 2.9-3.1 3.6/1643=56...(7) QD ARG 74 - QE MET 83 far 0 97 0 - 5.0-5.4 HD2 ARG 70 - QE MET 83 far 0 78 0 - 6.3-7.2 HD2 ARG 44 - QE MET 83 far 0 76 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.16 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.85: HD2 ARG 78 + QE MET 83 OK 85 92 100 92 3.7-4.2 4.0/1645=54, 2804=42...(8) HD3 ARG 66 - QE MET 83 far 0 97 0 - 9.3-11.2 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.4-9.7 Violated in 3 structures by 0.01 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.76: HA PRO 75 + QE MET 83 OK 76 99 100 76 1.7-1.9 2676/1645=34...(6) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.94 A increased from 4.39 A): 1 out of 3 assignments used, quality = 0.81: HA SER 79 + QE MET 83 OK 81 100 100 81 4.4-4.9 3.6/1650=59, 3.0/1034=38 HB2 SER 79 - QE MET 83 far 0 100 0 - 5.6-6.4 HA VAL 77 - QE MET 83 far 0 76 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.84: HB3 ARG 78 + QE MET 83 OK 84 100 100 84 2.8-3.3 4.0/1642=21...(12) ?HB3 LEU 73 - QE MET 83 poor 18 58 100 30 2.4-3.2 997/996=20, 256/264=6...(5) HG3 ARG 70 - QE MET 83 far 0 100 0 - 5.3-6.0 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.3-10.0 Violated in 19 structures by 0.29 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.19 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.90: H GLN 82 + QE MET 83 OK 90 92 100 98 5.0-5.2 347/1648=81, 2982/3.4=59...(7) H GLU 85 - QE MET 83 far 0 99 0 - 5.8-6.1 Violated in 2 structures by 0.01 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + QE MET 83 OK 98 100 100 98 3.4-3.6 353/1648=46...(10) H ARG 78 + QE MET 83 OK 80 87 100 92 3.2-3.6 1026/1645=42...(10) 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 3.4-3.6 1070=81, 1068/3.4=54...(16) 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 - 5.8-6.1 Violated in 20 structures by 1.27 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.79: H LYS 80 + QE MET 83 OK 79 81 100 98 4.3-4.9 3.0/1639=91, 3.6/1644=64...(4) Violated in 1 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.49 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.98: HD1 TRP 72 + QB ALA 43 OK 98 98 100 100 4.1-4.4 50/1632=78, 51/1631=67...(10) HZ PHE 47 - QB ALA 43 far 0 99 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.96: H TRP 72 + QB ALA 43 OK 96 98 100 98 2.6-3.1 2.9/1632=68...(11) QE PHE 47 - QB ALA 43 far 0 93 0 - 6.6-6.8 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.77 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 98 4.6-4.7 3.5/1627=72, ~1584=48...(8) H LEU 87 - QB ALA 43 far 0 100 0 - 9.3-9.8 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 = 0.96: H ALA 43 + QB ALA 43 OK 96 99 100 96 2.1-2.2 697=85, 121/716=32...(7) H ALA 42 - QB ALA 43 far 0 97 0 - 4.3-4.5 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 5.2-5.8 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 2.4-2.7 716=100, 121/1654=54...(9) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.8-2.2 856=83, 1.7/850=69...(14) HZ PHE 92 + QB ALA 116 OK 75 76 100 99 2.6-3.6 176=57, 2.2/162=54...(12) QD PHE 92 + QB ALA 116 OK 29 100 30 97 3.9-4.5 2.2/162=54, 147/1618=44...(11) H LEU 96 - QB ALA 116 far 0 83 0 - 8.5-9.3 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 9.1-10.0 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 2 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 2.9-3.6 2.2/176=73, 162=71...(19) QD PHE 50 - QB ALA 116 far 0 100 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 2.5-3.1 850=97, 1.7/856=84...(14) H GLY 57 - QB ALA 116 far 0 97 0 - 7.7-7.9 H LEU 122 - QB ALA 116 far 0 85 0 - 7.9-8.1 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 8.1-9.4 H ALA 95 - QB ALA 116 far 0 96 0 - 8.6-9.4 H LEU 122 - QB ALA 416 far 0 85 0 - 9.7-30.4 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.8-3.0 1294=94, 533/981=47...(14) H ALA 61 - QB ALA 116 far 0 90 0 - 4.8-5.3 H GLY 94 - QB ALA 116 far 0 100 0 - 8.9-9.7 H GLU 90 - QB ALA 116 far 0 68 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 - QB ALA 116 far 0 100 0 - 4.8-5.1 H GLN 91 - QB ALA 116 far 0 96 0 - 9.1-9.6 Violated in 20 structures by 1.01 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: H LEU 62 + QB ALA 116 OK 99 100 100 100 4.2-4.6 889/1619=81, 888/1618=74...(7) H LEU 93 - QB ALA 116 far 0 85 0 - 6.9-7.6 H GLN 64 - QB ALA 116 far 0 93 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.2 981=88, 533/1294=39...(15) H GLN 59 + QB ALA 116 OK 72 92 85 92 3.1-3.5 840=29, 4.3/1620=24...(13) H LEU 89 - QB ALA 116 far 0 100 0 - 8.4-8.7 H GLN 101 - QB ALA 116 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.4-4.6 1271=97, 3.0/1623=90...(12) H GLY 110 - QB ALA 116 far 0 96 0 - 8.5-8.7 H VAL 88 - QB ALA 116 far 0 60 0 - 9.8-10.1 Violated in 1 structures by 0.00 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.75: QE TYR 52 + QB ALA 61 OK 75 76 100 99 3.0-3.3 2.2/244=73, 233=73...(14) Violated in 1 structures by 0.00 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 1.9-2.1 244=77, 2.2/1664=63...(13) Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 92 + QB ALA 61 OK 100 100 100 100 1.9-2.3 158=89, 109/1664=42...(14) QD PHE 50 + QB ALA 61 OK 77 78 100 99 3.5-3.8 2.2/266=69, 277=57...(10) HD2 HIS 51 - QB ALA 61 far 0 98 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 98 1.8-2.1 266=65, 2.2/277=53...(12) Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 6.7-7.2 H GLU 67 - QB ALA 61 far 0 93 0 - 7.8-8.1 H ILE 100 - QB ALA 61 far 0 96 0 - 9.8-10.2 Violated in 20 structures by 2.93 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.88: H ALA 61 + QB ALA 61 OK 88 89 100 99 2.1-2.2 3.1=91, 177/882=40...(11) H GLU 114 - QB ALA 61 far 0 76 0 - 8.9-9.3 H LEU 118 - QB ALA 61 far 0 65 0 - 9.0-9.4 H ARG 123 - QB ALA 61 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.3-2.6 882=99, 177/892=54...(19) H GLN 64 - QB ALA 61 far 0 100 0 - 4.6-4.9 H LEU 93 - QB ALA 61 far 0 98 0 - 5.9-6.5 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 2 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 100 4.3-4.4 174/892=82, 175/882=61...(8) H CYS 69 - QB ALA 61 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 82 83 100 99 4.6-4.8 3.6/1605=69, 162/892=52...(10) H GLU 53 + QB ALA 61 OK 71 78 100 91 3.4-3.8 4.8/244=52, 4.0/1602=44...(6) H GLN 101 - QB ALA 61 far 0 65 0 - 9.0-9.3 Violated in 0 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): 2 out of 4 assignments used, quality = 0.99: H LEU 96 + QG2 ILE 100 OK 98 98 100 100 5.4-5.6 1188/1609=93...(9) QD PHE 92 + QG2 ILE 100 OK 59 99 60 99 5.8-6.3 148/1609=92, 153/3465=78...(4) HE22 GLN 107 - QG2 ILE 100 poor 18 68 100 27 5.2-5.9 488/1616=23, 1243/456=3 HE22 GLN 59 - QG2 ILE 100 far 0 96 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.97: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.8-3.8 235/2.1=86, 4.1=83...(22) H ARG 103 + QG2 ILE 100 OK 30 89 40 83 4.4-4.5 486/1676=46, 238/3.2=30...(6) Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.30 A increased from 4.99 A): 2 out of 5 assignments used, quality = 0.95: HE21 GLN 101 + QG2 ILE 100 OK 87 89 100 98 5.5-5.8 1201/1609=68...(7) H LEU 122 + QG2 ILE 100 OK 64 99 100 65 4.2-5.4 1328/1610=39...(5) H ALA 95 - QG2 ILE 100 far 0 73 0 - 7.0-7.3 H GLY 57 - QG2 ILE 100 far 0 78 0 - 7.5-8.0 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.94: H VAL 104 + QG2 ILE 100 OK 94 99 100 96 3.4-3.7 737/3.2=67, 725/1609=60...(7) H GLY 121 - QG2 ILE 100 far 0 99 0 - 5.4-6.2 H ARG 124 - QG2 ILE 100 far 0 63 0 - 6.3-7.3 H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.9-8.5 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 4 assignments used, quality = 0.94: H GLN 101 + QG2 ILE 100 OK 94 95 100 100 3.4-3.5 1136/2.1=80, 4.3=73...(15) H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.0-7.5 H GLY 127 - QG2 ILE 100 far 0 83 0 - 7.0-8.9 H GLN 59 - QG2 ILE 100 far 0 83 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + QB ALA 115 OK 99 100 100 99 3.9-4.4 147/145=69, 166/180=69...(8) Violated in 0 structures by 0.00 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.76: QD1 LEU 96 + QB ALA 115 OK 76 81 100 94 3.2-3.6 165/180=52, 148/145=43...(8) Violated in 0 structures by 0.00 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 3 assignments used, quality = 0.49: QD2 LEU 89 + QB ALA 115 OK 49 65 100 75 2.2-2.6 1287/3.1=33...(8) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.6-7.4 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 9 assignments used, quality = 0.59: QD2 LEU 118 + QB ALA 115 OK 37 81 48 97 3.5-4.1 3937/2.1=38, ~3942=31...(19) QQG VAL 104 + QB ALA 115 OK 35 78 100 44 1.7-2.5 3580/180=18...(6) QD1 LEU 122 - QB ALA 115 far 0 71 0 - 4.8-5.5 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 5.0-5.5 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.5-5.8 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.2-7.3 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 6.6-7.0 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 7.1-7.7 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 2.4-2.6 2.3/3686=56, 3887/2.1=50...(17) HG LEU 89 - QB ALA 115 far 11 89 13 - 4.1-4.9 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 7.1-7.6 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.6-7.9 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.9-9.8 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 9.5-10.0 QB LEU 84 - QB ALA 115 far 0 99 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.92: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.3-2.5 2.3/1682=60, 1283/3.1=51...(17) HG LEU 118 + QB ALA 115 OK 72 73 100 98 3.5-3.7 3888/2.1=56, ~3942=38...(12) HB2 LEU 93 - QB ALA 115 far 0 83 0 - 4.6-5.1 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.8-5.0 QB ALA 61 - QB ALA 115 far 0 89 0 - 5.8-6.3 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.5-6.6 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.5-7.6 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.4-8.0 HB3 GLU 125 - QB ALA 415 far 0 71 0 - 7.6-36.2 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 8 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.6-2.9 2.3/1682=61, 1.8/3686=58...(17) HG LEU 93 + QB ALA 115 OK 76 100 100 76 3.0-4.0 2.1/3253=25, 2.1/3252=23...(8) HB VAL 104 - QB ALA 115 poor 18 60 65 46 2.7-4.2 1.9/1681=38, 3589/1679=13 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 6.1-6.2 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.5-8.0 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.5-10.4 HB3 PRO 126 - QB ALA 115 far 0 95 0 - 9.5-11.6 QB ARG 123 - QB ALA 415 far 0 81 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 2 out of 9 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 98 100 100 98 3.6-3.8 1282/3.1=55, 5.0=34...(15) HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 1.8-1.9 1.8/1682=68, 2.3/3686=51...(16) HB2 PRO 112 - QB ALA 115 far 0 85 0 - 5.0-5.2 HB2 LEU 118 - QB ALA 115 far 0 100 0 - 5.6-5.9 QB GLN 105 - QB ALA 115 far 0 78 0 - 6.2-6.9 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.8-8.2 QB GLU 85 - QB ALA 115 far 0 99 0 - 7.7-8.5 QB GLN 59 - QB ALA 115 far 0 99 0 - 8.1-8.4 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.7-4.1 2.3/1682=87, 3.0/3686=70...(16) Violated in 0 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 92 + QB ALA 115 OK 100 100 100 100 2.1-2.6 145=98, 2.2/180=76...(14) HE22 GLN 59 - QB ALA 115 far 0 99 0 - 6.2-7.0 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 6.5-7.2 H LEU 96 - QB ALA 115 far 0 95 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QB ALA 115 OK 100 100 100 100 1.8-1.9 180=100, 2.2/145=76...(12) QD PHE 50 - QB ALA 115 far 0 71 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.48 A increased from 3.99 A): 2 out of 4 assignments used, quality = 1.00: H GLU 114 + QB ALA 115 OK 96 97 100 100 4.2-4.4 534/3.1=83, 1279/1680=55...(11) H LEU 118 + QB ALA 115 OK 88 92 100 96 4.7-4.8 3895/2.1=84, 574/1295=53...(5) H ALA 61 - QB ALA 115 far 0 60 0 - 8.3-8.7 H ARG 123 - QB ALA 115 far 0 93 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 3.1=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.7-6.0 H GLY 121 - QB ALA 115 far 0 97 0 - 7.6-8.1 H GLY 128 - QB ALA 115 far 0 92 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.8-2.9 982=100, 565/3.1=54...(15) H LEU 89 - QB ALA 115 far 0 100 0 - 6.5-6.8 H GLN 101 - QB ALA 115 far 0 99 0 - 7.6-8.0 H GLN 59 - QB ALA 115 far 0 95 0 - 7.7-7.9 H GLY 127 - QB ALA 115 far 0 95 0 - 9.6-12.6 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 4.7-4.9 564/3.1=79, 544/982=65...(11) H GLY 110 + QB ALA 115 OK 89 90 100 99 4.0-4.3 4.3/3686=64, 537/1263=61...(10) H VAL 88 - QB ALA 115 far 0 71 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.29 A increased from 3.81 A): 1 out of 8 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 100 4.0-4.2 533/1695=88, 983=59...(10) H GLN 59 - QB ALA 63 far 0 45 0 - 6.5-6.6 H LEU 68 - QB ALA 63 far 0 64 0 - 6.5-6.8 H GLN 59 - QB ALA 117 far 0 81 0 - 6.7-7.2 H GLY 127 - QB ALA 117 far 0 81 0 - 7.8-12.6 H GLY 127 - QB ALA 417 far 0 81 0 - 7.8-39.3 H GLN 59 - QB ALA 417 far 0 81 0 - 9.5-27.7 H ALA 116 - QB ALA 63 far 0 63 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.89: H LEU 118 + QB ALA 117 OK 89 97 100 91 2.5-2.6 1304=79, 574/1695=58 H GLU 114 - QB ALA 117 far 0 93 0 - 5.0-5.3 H LEU 118 - QB ALA 417 far 0 97 0 - 7.9-33.6 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 97 2.0-2.1 1296=91, 574/1694=39...(6) H ALA 61 - QB ALA 63 far 0 40 0 - 4.5-4.7 H ALA 117 - QB ALA 417 far 0 100 0 - 9.0-31.8 H ALA 61 - QB ALA 117 far 0 73 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 0 out of 13 assignments used, quality = 0.00: HA GLU 113 - QB ALA 117 far 0 49 0 - 5.3-5.6 QA GLY 128 - QB ALA 117 far 0 43 0 - 5.9-12.6 HA ARG 66 - QB ALA 63 far 0 90 0 - 7.0-7.3 HA VAL 104 - QB ALA 117 far 0 48 0 - 7.0-7.5 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 7.2-7.4 HD2 PRO 126 - QB ALA 417 far 0 62 0 - 7.8-39.7 HA GLU 113 - QB ALA 63 far 0 87 0 - 7.9-8.4 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 7.9-29.2 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 8.3-8.6 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 8.4-11.8 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 9.1-9.5 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.5-9.7 HA GLU 54 - QB ALA 417 far 0 54 0 - 9.9-30.5 Violated in 20 structures by 0.60 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 99 2.6-2.8 911=88, 180/900=44...(11) H LEU 62 - QB ALA 63 far 0 92 0 - 4.0-4.2 H LEU 62 - QB ALA 117 far 0 54 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.75 A increased from 4.00 A): 2 out of 2 assignments used, quality = 0.93: H LEU 65 + QB ALA 63 OK 80 81 100 100 4.4-4.6 181/1697=89, 934=81...(6) H ARG 66 + QB ALA 63 OK 64 68 100 94 5.1-5.3 2319/2.1=62, 4.6/934=50...(6) Violated in 0 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 4 assignments used, quality = 0.83: H ALA 63 + QB ALA 63 OK 65 73 100 88 2.0-2.1 3.0=71, 180/1697=30...(6) H ALA 117 + QB ALA 117 OK 52 61 100 86 2.0-2.1 1296=68, 574/3.7=29...(6) H ALA 117 - QB ALA 417 far 0 61 0 - 9.0-31.8 H HIS 51 - QB ALA 63 far 0 65 0 - 9.5-9.9 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 2.8-2.8 817=97, 153/3.0=48...(8) H HIS 51 - QB ALA 55 far 0 99 0 - 9.5-9.8 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 2.2-2.2 3.0=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.4-4.5 H GLU 53 - QB ALA 55 far 0 65 0 - 5.6-5.7 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.81: HB2 GLU 53 + QB ALA 55 OK 81 97 100 83 2.7-2.7 2.5/1710=57...(7) QB ARG 123 - QB ALA 55 far 0 97 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.73 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.98: QG GLU 53 + QB ALA 55 OK 98 99 100 99 3.6-3.7 2077=90, 2.5/1709=67...(9) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 3.5-3.9 2.1/1712=77, 281/278=70...(14) Violated in 0 structures by 0.00 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 65 + QB ALA 95 OK 97 98 100 98 3.4-4.0 2.1/1711=65, 284/278=61...(10) QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.5-7.5 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 8.0-8.4 Violated in 1 structures by 0.01 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.98: QB TYR 52 + QB ALA 95 OK 98 100 100 98 2.0-2.4 2059=61, 791/1727=53...(8) Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HB2 PHE 50 + QB ALA 95 OK 97 97 100 100 3.3-3.7 2.6/278=94, 2012=82...(8) HB2 PHE 47 - QB ALA 95 far 0 100 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 5.18 A increased from 4.36 A): 2 out of 6 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.9-5.0 4.8=100 HD2 PRO 97 + QB ALA 95 OK 80 81 100 99 5.2-5.5 1751/3311=72, 40/246=58...(5) HA LEU 62 - QB ALA 95 far 0 90 0 - 6.8-7.1 HA ARG 66 - QB ALA 95 far 0 100 0 - 9.6-10.3 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.7-10.1 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.59: HA PHE 92 + QB ALA 95 OK 59 63 100 95 2.6-3.2 3232=43, 3.6/1726=32...(11) HA GLU 90 - QB ALA 95 far 0 89 0 - 7.0-7.5 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 3 assignments used, quality = 0.97: HA PHE 50 + QB ALA 95 OK 90 90 100 99 4.5-4.8 81/278=72, 3.0/1714=54...(9) HA TYR 52 + QB ALA 95 OK 73 73 100 99 3.1-3.5 2.5/1713=78, 2.9/1727=72...(6) HA GLN 64 - QB ALA 95 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.86: HA HIS 51 + QB ALA 95 OK 86 100 100 87 1.8-2.3 151/1727=53, 3.0/2046=36...(4) Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 91 + QB ALA 95 OK 97 99 100 98 2.4-4.3 1.7/1720=78, 1162=76...(5) Violated in 3 structures by 0.04 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.62: HE21 GLN 91 + QB ALA 95 OK 62 65 100 95 2.1-4.1 1.7/1719=74, 1064=45...(7) HE22 GLN 101 - QB ALA 95 far 0 93 0 - 5.2-5.4 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.4-9.0 Violated in 1 structures by 0.01 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.97: H LEU 96 + QB ALA 95 OK 96 98 100 98 3.1-3.2 3.7=82, 445/1111=57...(9) QD PHE 92 + QB ALA 95 OK 23 68 38 90 3.8-4.5 3.7/1716=42...(9) Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QB ALA 95 OK 100 100 100 100 2.5-2.9 278=97, 2.2/1723=44...(13) QE PHE 92 - QB ALA 95 far 0 78 0 - 4.8-5.4 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 4.10 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.89: QE PHE 50 + QB ALA 95 OK 89 89 100 100 3.5-3.9 2.2/278=90, 267=88...(14) Violated in 0 structures by 0.00 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.3 3.0=100 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 5.1-5.3 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 8.5-9.0 H GLY 57 - QB ALA 95 far 0 96 0 - 8.6-9.0 H PHE 47 - QB ALA 95 far 0 78 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.33 A increased from 4.07 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.2-4.4 1177=96, 431/1111=82...(11) H ALA 61 - QB ALA 95 far 0 81 0 - 6.8-7.3 H GLU 90 - QB ALA 95 far 0 81 0 - 7.8-8.3 Violated in 1 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.96: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.5-4.9 3.6/1716=79, 439/3.0=71...(13) HE1 HIS 51 - QB ALA 95 far 0 96 0 - 6.3-6.9 H LEU 62 - QB ALA 95 far 0 68 0 - 7.1-7.4 H GLN 64 - QB ALA 95 far 0 89 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.8-2.0 792=99, 151/1718=54...(12) Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.5-5.0 2.9/1716=93...(10) Violated in 0 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.81 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.98: HB3 ARG 78 + QG2 VAL 77 OK 98 98 100 99 3.1-3.6 1026/1027=57...(13) HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 7.6-9.1 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 2 out of 7 assignments used, quality = 0.87: HG2 ARG 78 + QG2 VAL 77 OK 78 85 100 91 1.7-2.6 3.0/1729=34, 1.8/2786=32...(12) QE MET 83 + QG2 VAL 77 OK 41 73 98 57 3.0-3.4 1645/1729=19...(6) QD LYS 80 - QG2 VAL 77 far 0 99 0 - 6.5-9.0 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.3-8.0 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 8.4-8.8 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 4.06 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.97: QB GLU 76 + QG2 VAL 77 OK 97 100 98 99 3.9-4.3 1017/1737=60...(9) QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.8-6.1 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 6.3-6.9 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 7.8-8.6 Violated in 1 structures by 0.01 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 - 5.5-6.0 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.6-10.6 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 - 8.4-9.8 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 9.8-10.5 Violated in 20 structures by 4.44 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 - QG2 VAL 77 far 0 99 0 - 5.8-6.4 HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.5-8.1 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 8.7-9.3 Violated in 20 structures by 0.93 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.85 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.97: HA GLU 76 + QG2 VAL 77 OK 97 99 98 100 4.5-4.8 3.5/1737=86, 2.5/1731=85...(7) Violated in 0 structures by 0.00 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 99 1.8-2.0 1028=54, 1016/2.1=47...(17) Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 2.1-2.2 1027=93, 1024/2.1=57...(15) H LEU 84 - QG2 VAL 77 far 0 99 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 - QG2 VAL 77 far 0 98 0 - 5.7-6.2 Violated in 20 structures by 1.35 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 3.1-3.3 1007=96, 294/1737=76...(9) 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 1 assignment used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 97 98 100 99 2.2-3.2 3.2=88, 3.0/931=43...(18) QG2 ILE 100 + QD2 LEU 96 OK 96 97 100 100 1.7-3.0 3465=81, 1609/2.1=63...(25) QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.3-6.3 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 5.5-6.3 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.8-8.0 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.8-3.4 3949=100, 3951/2.1=70...(15) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.7-10.0 Violated in 1 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 6 assignments used, quality = 0.98: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 + QD2 LEU 96 OK 29 98 35 84 3.7-4.3 244/252=41, 233/240=33...(8) HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.3-8.7 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 8.4-9.2 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.9-11.6 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.70 A increased from 4.17 A): 3 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 100 100 100 100 4.4-4.8 4062/2.1=77, 4060=61...(33) HB3 PRO 58 + QD2 LEU 96 OK 89 93 98 98 4.9-5.3 2140/1753=64...(7) HB3 PRO 97 + QD2 LEU 96 OK 41 68 60 100 5.2-5.8 3.0/1751=82, 3.0/3327=77...(14) HG3 GLN 101 - QD2 LEU 96 far 0 99 0 - 6.3-6.5 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 6.6-7.8 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.99 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 3.8-5.0 2.3/1751=95, 2.3/3327=92...(18) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.7-8.5 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 8.8-10.3 HB2 PRO 126 - QD2 LEU 96 far 0 98 0 - 8.8-10.7 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.8-11.3 Violated in 1 structures by 0.00 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.0-2.8 2.3/252=88, 2060=78...(12) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 6.8-7.8 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 9 assignments used, quality = 0.93: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.6-3.3 3413=66, 1.8/3327=66...(25) HA GLU 54 - QD2 LEU 96 far 0 65 0 - 5.1-5.9 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.9-6.9 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.2-7.2 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 6.4-7.3 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 7.2-8.5 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.3-9.3 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.3-10.6 HD2 PRO 126 - QD2 LEU 96 far 0 87 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.2-4.6 3500/2.1=95, 3502=82...(26) Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.7-2.8 3949/2.1=71, 2.1/1754=66...(17) Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 2.9-3.4 2.1/1753=68, 3319/2.1=67...(15) Violated in 0 structures by 0.00 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 66 100 70 95 2.7-4.1 2.3/1760=33, 2.3/2140=33...(15) QG GLU 54 - QG2 VAL 119 far 0 100 0 - 3.9-4.4 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 5.0-5.5 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.80: QD ARG 123 + QG2 VAL 119 OK 80 85 100 95 3.6-3.7 4025=84, 4027/1761=42...(4) Violated in 0 structures by 0.00 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.4-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 4.56 A increased from 3.84 A): 3 out of 6 assignments used, quality = 0.99: HD3 PRO 58 + QG2 VAL 119 OK 93 93 100 100 4.1-4.6 1.8/1760=89, 2156=84...(12) HA GLU 54 + QG2 VAL 119 OK 85 100 100 85 4.2-4.7 2183/238=69, 2184/250=51 HD2 PRO 97 + QG2 VAL 119 OK 37 97 40 96 4.9-5.3 40/250=68, 3413/1753=61...(5) QA GLY 128 - QG2 VAL 119 far 0 98 0 - 7.3-11.9 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.9-10.1 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.25 A increased from 4.00 A): 1 out of 4 assignments used, quality = 0.93: HA ALA 116 + QG2 VAL 119 OK 93 93 100 99 3.7-4.1 3960/2.1=72, 3959/2.1=63...(10) HA ALA 115 - QG2 VAL 119 far 0 68 0 - 6.1-6.5 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 9.1-9.7 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 119 OK 99 99 100 100 2.7-3.1 2145=70, 3.0/2140=60...(12) HA LEU 96 - QG2 VAL 119 far 0 85 0 - 4.8-5.1 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.1-6.6 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 99 3.0-3.4 3.0/806=65, 4027/4025=52...(11) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 9.3-10.5 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 3 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 56 far 0 100 0 - 3.6-4.1 HA ARG 123 - QG2 THR 56 far 0 92 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.2-4.3 2183/236=73, 821/827=73...(9) HD3 PRO 58 + QG2 THR 56 OK 72 81 100 89 5.3-5.4 4.8/827=61, 859/865=50 HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.7-1.9 2229=72, 1.8/2231=68...(16) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.2-6.3 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 100 1.7-1.8 2078=71, 2.5/2081=45...(16) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.8-1.9 1.8/2233=62, 2236=56...(17) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.6-7.1 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.2-9.6 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 3.0-3.3 2233=72, 1.8/2236=61...(16) HB2 GLU 53 + QG2 THR 56 OK 77 78 100 99 3.2-3.4 2102/2.1=54, 2.5/2078=51...(13) QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.5-5.5 QB ARG 123 - QG2 THR 56 far 0 78 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.74: QB ALA 61 + QG2 THR 56 OK 74 76 100 98 3.3-3.7 1600=71, 3.1/894=47...(9) Violated in 1 structures by 0.00 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 3.4-3.6 236=100, 2.2/248=81...(10) Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 5.20 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 4.8-5.4 1.7/1772=98, 928=93...(5) HZ PHE 92 - QG2 THR 56 far 0 65 0 - 7.0-7.3 Violated in 2 structures by 0.01 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 4.14 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.73: HE21 GLN 64 + QG2 THR 56 OK 73 76 100 96 3.7-4.5 919=59, 1.7/1770=49...(7) Violated in 2 structures by 0.03 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 99 2.2-2.3 4.1=74, 2119/2.1=61...(11) H ALA 63 - QG2 THR 56 far 0 89 0 - 6.0-6.2 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 2 out of 2 assignments used, quality = 0.98: H LEU 62 + QG2 THR 56 OK 90 90 100 99 5.4-5.6 3.7/1768=89, 173/894=83...(6) H GLN 64 + QG2 THR 56 OK 76 99 90 85 5.9-6.2 188/919=66, 388/1770=51...(4) Violated in 0 structures by 0.00 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + QG2 THR 56 OK 97 100 100 97 4.7-4.8 4.6/2081=51, 4.7/812=42...(8) H GLU 53 + QG2 THR 56 OK 93 95 100 99 2.8-2.9 2093/2078=64...(9) Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 3.6-3.8 865=96, 862/2233=67...(10) 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 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 24 39 100 61 1.9-3.0 1635/1782=13...(14) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 5.4-8.1 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-3.0 1894=78, 1895/2.1=75...(14) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.6-1.8 3134=87, 3110/2.1=64...(19) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.8-9.0 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 8.4-10.9 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 = 0.25: ?HB3 LEU 73 + QD2 LEU 73 OK 25 87 100 29 1.9-3.0 998/4.9=10, 853/2.1=9...(4) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 1 out of 9 assignments used, quality = 0.99: QE MET 83 + QD2 LEU 73 OK 99 100 100 100 1.7-3.3 2937=71, 1635/2.1=57...(22) HB2 LEU 86 - QD2 LEU 73 far 7 98 8 - 3.1-5.5 QB LEU 84 - QD2 LEU 73 far 4 87 5 - 3.3-5.1 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 5.2-7.2 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 6.1-7.6 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.2-7.5 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 7.7-9.0 HB2 LEU 62 - QD2 LEU 73 far 0 81 0 - 9.4-11.5 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD2 LEU 73 OK 97 100 98 100 2.7-3.8 238=92, 1922/2.1=50...(29) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 6.4-8.6 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 9.5-11.6 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 9.8-11.3 Violated in 1 structures by 0.02 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 2.7-3.8 2973=91, 3062/3068=62...(19) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 9.8-10.5 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): 1 out of 3 assignments used, quality = 0.80: HA LEU 86 + QD2 LEU 73 OK 80 89 90 100 5.6-6.2 4.0/3068=90, 3.0/3065=84...(6) HA GLU 67 - QD2 LEU 73 far 0 99 0 - 6.8-9.3 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 7.9-9.6 Violated in 20 structures by 0.41 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.63 A increased from 4.11 A): 2 out of 3 assignments used, quality = 0.98: HD1 TRP 72 + QD2 LEU 73 OK 93 96 98 100 4.6-5.1 227=75, 2.6/262=62...(14) H LEU 86 + QD2 LEU 73 OK 72 72 100 100 4.3-4.6 1101=73, 4.6/3068=62...(13) HZ PHE 47 - QD2 LEU 73 far 5 92 5 - 4.9-6.6 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 2.4-3.3 198=99, 2.5/207=74...(20) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 3.0-3.9 2.5/198=76, 207=65...(17) H TRP 72 - QD2 LEU 73 far 5 70 8 - 4.2-6.0 QE PHE 47 - QD2 LEU 73 far 5 100 5 - 4.3-5.9 H GLU 67 - QD2 LEU 73 far 0 87 0 - 7.3-9.6 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 2 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.4-4.1 1102=100, 1106/3134=77...(12) H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.18 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 2.8-4.2 106=96, 1928/2.1=84...(17) H ARG 78 - QD2 LEU 73 far 0 59 0 - 6.4-7.6 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 3.6-4.9 4.9=100 H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.6-9.2 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 3.1-4.1 262=99, 2.8/198=88...(16) 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 = 0.96: H ALA 42 + QB ALA 42 OK 92 100 100 92 2.0-2.2 700=87, 4.4/698=17...(5) H ALA 43 + QB ALA 42 OK 53 78 100 68 2.4-2.7 698=42, 4.4/700=20...(5) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 8.1-8.8 H VAL 119 - QB ALA 102 far 0 43 0 - 9.7-10.1 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 = 0.55: H GLN 101 + QB ALA 102 OK 55 61 100 90 4.5-4.5 457/3.0=77, 3438/3448=42 H GLY 127 - QB ALA 102 far 0 52 0 - 7.7-11.2 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 4 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.9-2.9 242=97, 230/3.0=50...(7) H ILE 100 - QB ALA 102 far 0 100 0 - 4.7-4.8 H TRP 72 - QB ALA 42 far 0 47 0 - 7.1-7.6 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.9-10.2 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 99 2.0-2.1 1210=96, 458/242=40...(6) H LEU 45 - QB ALA 42 far 0 47 0 - 4.5-5.0 H GLY 106 - QB ALA 102 far 0 76 0 - 5.1-5.5 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): 2 out of 3 assignments used, quality = 0.93: QG GLN 105 + QB ALA 102 OK 78 78 100 100 4.8-5.2 1588/2.1=87, ~1587=68...(7) HB2 PRO 98 + QB ALA 102 OK 69 81 100 86 4.2-4.5 2.3/3448=71, ~3437=41, ~484=17 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 6 assignments used, quality = 0.83: QD ARG 46 + QB ALA 42 OK 61 99 100 62 2.5-3.4 694/3.7=41, 1580/2.1=35 QD ARG 103 + QB ALA 102 OK 56 66 100 85 4.4-4.9 1963/242=61, 3552/3558=60 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.0-7.1 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.5-7.9 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.4-9.9 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.7 4.0=100 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.4-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 8.0-10.9 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 = 0.97: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 1.9-3.8 4.0=100 QD1 LEU 73 + HD3 ARG 44 OK 57 100 68 85 4.6-6.5 195/186=58, 206/200=29...(6) Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 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 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.7-4.1 4.0=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 9.0-10.0 Violated in 1 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 6.3-8.1 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 2.5-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 49 68 100 73 4.2-5.4 2643/4.1=34, 1812/1.8=27...(5) QB PRO 40 - HB2 ARG 44 far 5 100 5 - 4.8-6.9 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.7-4.1 4.0=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.5-3.2 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 = 0.95: HB2 PHE 47 + HA ARG 44 OK 95 99 100 95 4.0-4.8 1.8/1809=71, 674/1846=49...(7) QD ARG 46 - HA ARG 44 far 0 71 0 - 6.5-7.0 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 9.0-9.7 Violated in 2 structures by 0.01 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 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 60 68 100 88 3.1-5.3 2643/4.1=32, 1807/1.8=26...(9) QB PRO 40 + HB3 ARG 44 OK 27 100 80 34 4.5-6.8 1567/226=22, 251/261=8...(4) 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 2 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 1.9-3.8 4.0=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 6.5-9.2 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.5-2.8 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 2.3-3.0 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 0 out of 5 assignments used, quality = 0.00: QE MET 83 - HD2 ARG 44 far 0 63 0 - 8.1-8.8 HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 8.1-10.5 HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 8.1-9.1 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 9.9-10.8 Violated in 20 structures by 2.46 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: 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 - 9.1-11.6 Violated in 20 structures by 5.21 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 2.5-2.8 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 57 73 95 81 4.2-6.6 195/199=59, 261/263=31...(4) ?HB3 LEU 73 - HG3 ARG 44 far 1 43 3 - 5.9-8.2 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 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 - 7.5-10.0 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.8-3.0 3.0=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.50 A increased from 5.22 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 43 + HG3 ARG 44 OK 81 85 100 95 3.8-5.6 3.7/707=73, 1825/3.0=51...(5) HG LEU 45 - HG3 ARG 44 poor 19 71 28 - 5.7-7.9 ?HB3 LEU 73 - HG3 ARG 44 far 1 50 3 - 5.9-8.2 QG ARG 48 - HG3 ARG 44 lone 1 63 83 2 2.8-7.8 1825/3.0=1 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.7-10.1 Violated in 3 structures by 0.02 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 43 + HB3 ARG 44 OK 96 99 100 97 4.0-5.4 716/4.1=77, 1824/3.0=52...(7) HG LEU 45 + HB3 ARG 44 OK 34 95 60 59 3.2-6.4 1949/4.6=59 QG ARG 48 - HB3 ARG 44 lone 2 90 70 3 3.6-7.7 125/210=2 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 8.3-10.4 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 2.3-2.9 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 5 92 5 - 5.6-7.0 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.5-11.4 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 2.1-2.5 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 58 68 98 87 2.9-5.3 5.3/263=39, 6.5/199=33...(7) QB PRO 40 - HG3 ARG 44 poor 12 100 40 30 4.5-7.4 251/263=19, 1812/3.0=10 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 2.2-2.5 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.0-9.3 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 3.1-3.6 4.0=100 HB3 TRP 72 - HG2 ARG 44 poor 18 68 40 66 3.6-6.2 1827/1.8=27, 2643/5.0=26...(4) QB PRO 40 - HG2 ARG 44 lone 6 100 40 15 3.8-7.6 1812/3.0=9, 1827/1.8=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 2 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 7.3-8.7 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 = 0.68: HD1 TRP 72 + HD3 ARG 44 OK 68 68 100 99 3.3-5.6 2.6/1836=76, 5.0/186=66...(8) HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 7.2-9.7 Violated in 7 structures by 0.01 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.99: HH2 TRP 72 + HD3 ARG 44 OK 92 92 100 100 3.2-5.0 2.5/186=87, 184/1.8=83...(9) HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 3.2-4.0 186=87, 185/1.8=81...(11) QE PHE 47 - HD3 ARG 44 poor 14 93 28 54 5.0-7.6 ~1837=48, 1843/1149=8 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 3.9-4.8 3.0/1149=83, 715/4.0=76...(9) Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 2.8-4.8 2.8/186=92, 253=76...(10) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - HD2 ARG 44 lone 5 99 88 6 5.1-6.3 ~1833=5 Violated in 15 structures by 0.23 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 2 out of 3 assignments used, quality = 0.99: HH2 TRP 72 + HD2 ARG 44 OK 91 92 100 100 3.2-4.4 2.5/185=74, 184=74...(6) HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 2.6-3.2 186/1.8=85, 185=72...(10) QE PHE 47 - HD2 ARG 44 far 0 93 0 - 5.7-7.2 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.3-3.4 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 2.5-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.84: HD1 TRP 72 + HA ARG 44 OK 84 87 100 97 5.3-5.8 54/3.0=66, 1832/1149=54...(9) HZ PHE 47 - HA ARG 44 far 0 92 0 - 6.9-7.6 Violated in 13 structures by 0.06 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.23 A): 3 out of 3 assignments used, quality = 1.00: HZ2 TRP 72 + HA ARG 44 OK 99 99 100 99 5.1-5.7 199/4.0=72, 186/1149=72...(7) QE PHE 47 + HA ARG 44 OK 90 97 100 92 5.0-5.6 4.5/1810=65, 4.5/1809=61...(5) H TRP 72 + HA ARG 44 OK 69 95 98 75 5.6-6.0 6.0/1842=43...(4) Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.8 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 3.6-4.0 676=76, 674/1810=71...(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 4.8-5.0 663=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 2.4-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.94: H LEU 45 + HG2 ARG 44 OK 94 100 100 94 4.0-5.0 692/1.8=84, 124/5.0=62 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 4.0-4.6 147/779=80, 186/3.0=68...(12) H PHE 50 - HA LEU 45 far 0 52 0 - 6.4-6.8 HZ PHE 92 - HA LEU 62 far 0 63 0 - 7.1-7.7 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 8.3-9.5 H PHE 50 - HA LEU 62 far 0 71 0 - 9.6-9.9 H LEU 96 - HA LEU 62 far 0 92 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: HZ2 TRP 72 + HA LEU 73 OK 99 99 100 100 5.0-5.3 198/1783=87, 195/4.1=68...(6) H TRP 72 + HA LEU 73 OK 95 96 100 99 4.8-5.0 291/3.5=79, 315/3.0=74...(6) QE PHE 47 - HA LEU 73 far 0 97 0 - 8.5-8.9 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 3.5-3.5 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 3 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.8 3.0=100 H LEU 118 - HA LEU 418 far 0 73 0 - 7.7-62.7 H GLU 114 - HA LEU 118 far 0 63 0 - 9.4-9.6 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 6 assignments used, quality = 0.73: H GLY 121 + HA LEU 118 OK 73 78 100 94 3.2-3.5 619=77, 3907/3.0=35...(5) H GLY 128 - HA LEU 118 far 2 100 3 - 4.5-10.7 H GLY 121 - HA LEU 418 far 0 78 0 - 5.4-63.7 H VAL 104 - HA LEU 118 far 0 78 0 - 7.3-7.8 H ALA 115 - HA LEU 118 far 0 100 0 - 7.9-8.0 H GLY 128 - HA LEU 418 far 0 100 0 - 8.6-70.4 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 1.9-4.0 5.6=89, 1.7/1859=87, 446/1860=52 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 3.1-3.9 5.6=76, 1.7/1858=75...(4) HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.6-7.9 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + HA GLN 91 OK 100 100 100 100 4.2-4.6 431/435=86, 3.5/3220=80...(7) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H GLY 94 + HA GLN 91 OK 100 100 100 100 3.4-3.7 435=98, 2.9/3220=66...(6) H GLU 90 - HA GLN 91 far 0 63 0 - 5.1-5.3 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 1 assignment used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.91: H LEU 93 + HA GLN 91 OK 91 92 100 99 4.4-4.7 421/3.6=79, 438/435=78...(5) Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 99 100 100 100 3.1-3.6 1188/3332=69, 432/3.6=57...(12) QD PHE 92 + HA LEU 93 OK 93 93 100 100 3.6-3.9 3289/881=68, 440/3.0=66...(14) Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.6-4.0 431/3.6=89, 439/3.0=80...(15) HE21 GLN 101 + HA LEU 93 OK 99 100 100 99 4.7-4.8 1201/3332=68...(8) Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.5-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.4-7.7 H ALA 117 - HA LEU 93 far 0 100 0 - 9.2-9.8 H ALA 61 - HA LEU 93 far 0 68 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 9.0-9.7 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 - 5.2-7.1 Violated in 20 structures by 2.60 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 2.7-3.8 4.4=98, 665/1.8=90...(8) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.1-3.6 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 4 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 3.6-3.6 885/1.8=73, 883=71...(11) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.3-3.4 685=91, 686/3.0=42...(12) H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.2-5.6 H LEU 93 - HB2 LEU 62 far 0 98 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.3-3.0 665=91, 667/1.8=76...(8) H LEU 87 - HB2 LEU 62 far 0 95 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 59 + HB3 LEU 62 OK 97 100 100 97 3.2-3.7 2196/3.2=57, 877/885=51...(9) HA PRO 112 - HB3 LEU 62 far 0 76 0 - 6.4-6.9 HA LEU 89 - HB3 LEU 62 far 0 81 0 - 7.9-8.3 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.30 A increased from 4.05 A): 1 out of 5 assignments used, quality = 0.73: HA ARG 46 + HB2 LEU 45 OK 73 73 100 100 3.9-4.3 2198=98, 3.0/665=74...(9) HA GLN 59 - HB2 LEU 62 far 10 100 10 - 4.8-5.1 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 5.5-6.1 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 6.4-7.2 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 9.2-11.2 Violated in 3 structures by 0.02 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 - HB2 LEU 45 far 0 78 0 - 5.0-6.2 Violated in 20 structures by 1.50 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.3-2.7 4.1=88, 883/1.8=75...(12) H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.0-5.2 H LEU 93 - HB3 LEU 62 far 0 100 0 - 9.3-9.8 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 3.5-3.9 899=96, 901/1.8=86...(6) H ALA 117 - HB2 LEU 62 far 0 78 0 - 9.0-9.3 H GLU 90 - HB2 LEU 62 far 0 98 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 3.6-4.7 3945=98, 4006/4013=91...(10) Violated in 0 structures by 0.00 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.9-4.4 4.5=99, 1884/1.8=77...(11) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.8-8.3 H LEU 118 - HB3 LEU 422 far 0 93 0 - 9.2-63.9 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.0-4.2 4006/3.2=78, 4002/3.0=68...(9) 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 3 assignments used, quality = 0.97: H ARG 123 + HB2 LEU 122 OK 97 98 100 99 2.8-4.4 4.5=99 H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.1-7.5 H LEU 118 - HB2 LEU 422 far 0 83 0 - 8.2-63.9 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 5 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.4-4.7 1319=87, 617/3986=83...(10) H VAL 104 + HB2 LEU 122 OK 38 98 63 62 4.6-6.3 726/3.2=34, 4.7/568=28...(4) H GLY 128 - HB2 LEU 122 lone 0 89 28 1 5.0-9.8 H GLY 121 - HB2 LEU 422 far 0 98 0 - 8.3-64.9 H GLY 128 - HB2 LEU 422 far 0 89 0 - 8.6-71.7 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 5.50 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.95: HA LEU 86 + HB3 LEU 89 OK 95 100 100 95 5.1-5.4 1888/1.8=82, 3088/1131=74 Violated in 0 structures by 0.00 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 5.06 A increased from 4.50 A): 1 out of 1 assignment used, quality = 0.84: HA LEU 86 + HB2 LEU 89 OK 84 97 100 86 4.6-4.9 1886/1.8=64, 3088/4.0=61 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 2 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.1-2.5 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 7.1-7.5 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 4 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 3.6-3.8 4.6=100 H GLY 94 - HB3 LEU 89 far 0 87 0 - 7.9-8.3 H ALA 117 - HB3 LEU 89 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-3.0 2.1/1895=94, 2.1/1896=94...(14) 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 1.9-3.0 2.1/1896=91, 2.1/1894=89...(13) 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 1 assignment used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.7-2.9 2.1/1895=92, 2.1/1894=89...(7) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 3 out of 7 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.4-3.2 1782/1894=91...(12) HG2 ARG 70 +?HB3 LEU 73 OK 67 73 95 96 4.3-7.7 4.1/1904=68, 3659/999=52...(6) QB LEU 84 +?HB3 LEU 73 OK 51 95 55 98 5.0-6.9 2939/1895=80...(5) Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.36 A increased from 5.05 A): 1 out of 3 assignments used, quality = 0.98: HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 3.9-5.4 2956/1894=88...(8) Violated in 2 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 2.2-3.0 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...(11) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 9.6-10.4 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 3 assignments used, quality = 0.98: HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.7-2.9 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 71 97 100 73 1.8-1.8 754/4.0=26, 1003/4.6=25...(8) HG LEU 73 +?HB3 LEU 73 OK 63 69 100 92 2.7-2.9 2.1/1920=43, 2.1/243=39...(7) Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 4 out of 15 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.6-1.8 1782/3.2=83, 1635/3.2=70...(19) QE MET 83 +?HB3 LEU 73 OK 83 90 100 92 2.4-3.2 1782/243=41...(8) HG2 ARG 70 +?HB3 LEU 73 OK 38 62 95 64 4.3-7.7 3659/998=35, 4.1/1905=29...(4) QB LEU 84 +?HB3 LEU 73 OK 23 83 48 57 5.0-6.9 2939/1920=38, 2938/243=31 HG2 ARG 70 - HB2 LEU 73 far 0 73 0 - 5.6-6.7 QB LEU 84 - HB2 LEU 73 far 0 95 0 - 5.6-6.3 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.0-8.1 HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 6.1-6.5 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.5-7.3 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 10 assignments used, quality = 0.97: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 3.2-3.8 2956/3.2=61, ~2949=42...(26) HG3 MET 83 +?HB3 LEU 73 OK 54 82 100 66 3.9-5.4 2956/243=34, 3.4/1902=30 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 8.0-8.2 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 8.5-8.9 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 10.0-10.9 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 = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 2.6-5.4 319/753=85, 2610/999=68...(9) 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 = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 99 4.0-4.5 1904/1.8=80, 2610/4.6=67...(9) HA ARG 70 +?HB3 LEU 73 OK 69 83 100 84 2.6-5.4 2610/998=42, 319/752=39...(6) 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 2.2-3.1 753=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 3.4-3.6 4.0=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 97 2.2-3.1 752=46, 3.0/235=41...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.2-6.7 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 2.7-2.9 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 86 92 100 94 2.7-2.9 1920/2.1=45, 243/2.1=43...(7) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 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...(11) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.34 A increased from 4.08 A): 1 out of 7 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 3.2-4.4 1782/2.1=92, 1635/2.1=76...(15) HG LEU 86 - HG LEU 73 far 0 60 0 - 5.3-8.4 QB LEU 84 - HG LEU 73 far 0 81 0 - 5.4-7.3 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 5.8-9.0 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 6.1-8.1 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.5-9.9 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 8.6-9.8 Violated in 4 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: HG3 GLU 76 - HG LEU 73 far 0 97 0 - 7.4-12.1 HG2 PRO 40 - HG LEU 73 far 0 63 0 - 8.6-10.7 HB VAL 88 - HG LEU 73 far 0 63 0 - 8.8-9.7 Violated in 20 structures by 2.95 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 2.3-3.4 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 6.2-9.4 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 16 39 100 41 2.7-2.9 1777/2.1=17...(7) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 2.59 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 87 + QD1 LEU 73 OK 91 93 100 98 1.6-3.0 3115=64, 2.1/3110=43...(21) QD1 LEU 84 + QD1 LEU 73 OK 86 93 98 95 1.6-2.9 2997=68, 3067/2.1=34...(15) ?HB3 LEU 73 + QD1 LEU 73 OK 50 96 100 52 1.9-3.0 1932/2.1=15...(8) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 6.8-8.2 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 7.3-9.4 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.0 1895=70, 1896/2.1=64...(13) QD2 LEU 87 + QD1 LEU 73 OK 65 65 100 99 1.7-2.8 2.1/3115=65, 3110=61...(17) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.2-7.1 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.6-9.3 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 2.1-3.0 3.2=100 ?HB3 LEU 73 + QD1 LEU 73 OK 85 92 100 93 1.9-3.0 242=38, 243/2.1=35...(9) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 4 out of 11 assignments used, quality = 1.00: QE MET 83 + QD1 LEU 73 OK 98 99 100 100 2.0-3.8 1635=79, 1782/2.1=61...(22) HG LEU 87 + QD1 LEU 73 OK 64 65 98 100 1.8-3.8 2.1/3115=73, 2.1/3110=68...(16) HG LEU 86 + QD1 LEU 73 OK 30 73 50 83 3.2-6.6 ~3068=36, ~3065=22...(11) QB LEU 84 + QD1 LEU 73 OK 30 68 45 99 3.4-4.5 2.5/2997=62, 2.5/1923=35...(22) HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 3.9-6.6 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 5.1-7.3 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.2-8.8 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 6.5-9.4 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 9.3-10.9 HB2 LEU 62 - QD1 LEU 73 far 0 60 0 - 9.3-10.2 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.0-3.8 4.1=86, 1783/2.1=80...(34) HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 5.2-6.9 QD ARG 74 - QD1 LEU 73 far 0 60 0 - 5.3-6.4 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.9-2.9 2.5/2939=71, 3.8/2997=69...(18) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 5.3-6.7 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.87 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 2.8-4.7 2972=96, 2973/2.1=92...(19) Violated in 0 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 = 0.99: HE3 TRP 72 + QD1 LEU 73 OK 96 100 98 99 2.4-4.6 210=66, 2.5/217=58...(13) HZ3 TRP 72 + QD1 LEU 73 OK 81 85 95 100 2.9-5.1 217=64, 3089/3110=61...(16) Violated in 1 structures by 0.01 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 97 100 98 100 3.1-3.7 198/2.1=82, 195=77...(23) H TRP 72 + QD1 LEU 73 OK 72 76 98 97 3.2-4.2 4.6/1928=52, 1341/2.1=37...(13) HH2 TRP 72 + QD1 LEU 73 OK 58 60 98 100 2.9-4.2 2.4/217=69, 2.5/195=60...(17) QE PHE 47 + QD1 LEU 73 OK 52 100 95 55 4.2-5.6 318/3115=24, 316/3148=21...(6) H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.6-7.4 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 3.5-4.2 1103=100, 1104/3115=90...(13) H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.1-10.0 Violated in 1 structures by 0.01 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 2.0-2.9 755=72, 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 1.9-4.0 4.9=100 H ARG 48 - QD1 LEU 73 far 0 73 0 - 6.9-9.2 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 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 4 assignments used, quality = 0.98: 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 52 97 100 54 1.9-3.0 236/1783=23, 754/1789=22...(4) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 8.5-9.1 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 99 100 100 100 1.8-3.4 3115/2.1=71, 3133=60...(22) QD1 LEU 84 + QD2 LEU 73 OK 99 100 100 100 1.7-3.5 3067=78, 2997/2.1=65...(19) ?HB3 LEU 73 + QD2 LEU 73 OK 65 94 100 69 1.9-3.0 1636/1782=26...(8) QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.4-9.5 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.7-10.0 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 84 +?HB3 LEU 73 OK 95 100 95 100 2.3-4.7 3067/1894=76...(14) QD1 LEU 87 +?HB3 LEU 73 OK 88 100 90 97 4.1-4.9 3115/1895=84...(7) Violated in 1 structures by 0.01 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.98: HE3 TRP 72 + HG LEU 73 OK 95 96 100 100 3.6-4.6 210/2.1=65, 211/2.1=61...(10) HZ3 TRP 72 + HG LEU 73 OK 66 68 98 100 4.5-5.0 ~207=57, 217/2.1=57...(14) Violated in 0 structures by 0.00 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.99: HZ2 TRP 72 + HG LEU 73 OK 97 100 98 100 3.1-5.1 198/2.1=92, 195/2.1=79...(17) H TRP 72 + HG LEU 73 OK 79 81 100 98 3.3-5.3 4.6/1936=58, 1341/2.1=51...(10) QE PHE 47 - HG LEU 73 far 0 100 0 - 6.3-7.0 H GLU 67 - HG LEU 73 far 0 81 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.5-3.1 1928/2.1=82, 1789/2.1=71...(20) H ARG 78 - HG LEU 73 far 0 65 0 - 8.5-9.4 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 5 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 - 5.1-5.4 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 7.5-8.1 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 9.0-12.0 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 4 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 - 4.4-6.5 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.24 A increased from 3.05 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-3.1 3.1=100 QB ALA 115 - QD1 LEU 89 far 0 51 0 - 3.9-4.3 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 4.4-6.7 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 6 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 - 5.0-6.4 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 5.0-6.9 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.5-9.2 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 8.3-10.5 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.6-11.8 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 9 assignments used, quality = 0.99: HB2 LEU 45 + QD1 LEU 45 OK 98 100 100 98 2.0-2.4 3.1=80, 3.0/761=31...(13) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 poor 10 59 60 28 3.0-3.7 1262/1264=13, 1944/2.1=9 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 5.0-5.8 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 6.6-7.4 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 7.5-8.2 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 8.0-8.9 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 8.5-9.3 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 9.7-11.2 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 4 assignments used, quality = 0.98: HB3 LEU 45 + QD2 LEU 45 OK 94 99 100 95 2.3-3.2 3.1=63, 3.0/764=39...(13) QB ALA 115 + QD2 LEU 89 OK 67 96 100 70 2.2-2.6 1680=35, 1687/3200=19...(7) HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 4.2-4.7 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 5.2-6.8 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 7 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD2 LEU 45 far 17 99 18 - 3.4-4.8 QG ARG 46 - QD2 LEU 45 far 0 81 0 - 5.1-6.7 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.2-7.0 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.5-7.5 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 8.7-10.1 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 3 out of 9 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.3-3.2 3.1=75, 3.0/764=44...(12) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 + QD2 LEU 89 OK 30 97 100 31 2.4-2.8 1682/1680=15...(3) QB ARG 48 - QD2 LEU 45 poor 5 65 35 22 3.3-4.1 3.4/1954=16, 747/764=7 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 6.5-7.3 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.9-8.5 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 8.1-8.4 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 8.5-8.7 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.3-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 9.7-11.4 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 2.1-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 1 out of 6 assignments used, quality = 0.78: HA ALA 42 + QD1 LEU 45 OK 78 83 100 95 2.1-3.3 1581=78, 1583/3.1=41...(7) HA GLU 90 - QD1 LEU 89 poor 17 61 48 60 2.7-4.9 ~1145=20, ~3186=18...(5) HA ALA 43 - QD1 LEU 45 far 0 99 0 - 4.8-6.5 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.2-7.5 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 9.3-10.7 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 9.9-11.8 Violated in 1 structures by 0.01 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.94 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 1.9-3.9 686=95, 688/2.1=74...(12) Violated in 2 structures by 0.02 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-3.9 688=95, 686/2.1=75...(11) H LEU 93 - QD1 LEU 89 poor 11 45 48 51 4.2-6.2 1175/3.2=30, 3197/2.1=29 Violated in 1 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.91 A increased from 4.63 A): 2 out of 4 assignments used, quality = 0.94: H ALA 42 + QD1 LEU 45 OK 92 98 100 94 3.7-4.8 3.0/1581=88, ~1583=42, ~36=15 H ALA 43 + QD1 LEU 45 OK 20 68 38 80 4.3-5.8 3.6/1581=79 H GLU 85 - QD1 LEU 89 far 0 54 0 - 7.4-8.7 H VAL 119 - QD1 LEU 89 far 0 45 0 - 9.3-9.8 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 3.2-4.5 669=100, 665/3.1=78...(10) H LEU 87 - QD1 LEU 89 far 0 41 0 - 6.5-6.9 Violated in 1 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 3 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.8-4.2 3.0/764=75, 688/2.1=71...(11) H LEU 93 + QD2 LEU 89 OK 60 81 100 74 3.2-4.1 444/3185=37, 440/3200=33...(5) H LEU 62 - QD2 LEU 89 far 0 98 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.15 A increased from 4.85 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.6-4.9 748=98, 1958/764=80, 3.4/1944=2 H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 3.9-4.5 3.6/764=82, 665/3.1=81...(9) H LEU 87 - QD2 LEU 89 far 0 62 0 - 7.3-7.6 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 3.5-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 4 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 56 72 98 79 4.0-4.3 180/3.6=51, 911/5.0=32...(8) H LEU 93 - HA LEU 62 far 0 64 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.93: H ARG 48 + HA LEU 45 OK 93 100 100 93 3.2-3.4 138/759=55, 1954/764=53...(6) Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.8 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 2.1-2.1 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 3.4-3.6 664/2.1=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 2.6-3.0 661=90, 664/2.9=84...(10) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 4.1-4.3 3562/2.5=74, 2.9/3552=67...(17) H ILE 100 - QD ARG 103 far 0 95 0 - 6.9-7.1 H TRP 72 - QD ARG 46 far 0 73 0 - 7.8-8.8 QE PHE 47 - QD ARG 46 far 0 100 0 - 9.2-9.6 Violated in 2 structures by 0.00 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 6.2-6.4 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 7.9-8.3 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 97 1.9-2.2 2.9=87, 2.5/3551=36...(10) HB3 ARG 103 + QD ARG 103 OK 72 80 100 90 2.3-2.4 3.4=51, 3.0/3552=28...(12) HG LEU 122 - QD ARG 103 far 0 97 0 - 4.5-5.6 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 6.6-8.5 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 8.1-8.4 HG LEU 118 - QD ARG 103 far 0 97 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.4 2.7=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 7.2-7.6 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.2-2.3 4.0=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.9-3.0 4.0=100 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 2.4-2.5 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 2.7-3.1 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 - HA PHE 47 far 0 60 0 - 8.4-8.8 QB ALA 63 - HA PHE 47 far 0 95 0 - 9.7-9.9 Violated in 20 structures by 3.53 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.9-2.8 2486=99, 2.1/2487=63...(10) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 TRP 72 - HB2 PHE 47 far 0 97 0 - 5.4-6.3 Violated in 20 structures by 1.13 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.7 2.8=100 HG LEU 87 - QD ARG 48 far 0 78 0 - 5.5-6.9 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 7.7-11.2 HG LEU 86 - QD ARG 48 far 0 85 0 - 7.8-10.2 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 9.1-10.9 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 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.6-7.6 HG LEU 45 - QD ARG 48 far 0 90 0 - 5.8-8.4 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.7-8.3 QG ARG 46 - QD ARG 48 far 0 90 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.7 2.8=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.94: QD PHE 47 + QD ARG 48 OK 94 97 100 97 2.8-4.3 1987/2.1=56, 4.7/744=46...(7) Violated in 0 structures by 0.00 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.93: QE PHE 47 + QD ARG 48 OK 85 87 100 98 2.6-4.6 2.2/1981=79, ~1987=47...(6) HH2 TRP 72 + QD ARG 48 OK 52 97 68 80 4.6-6.0 134/2.5=73, 1988/2.1=25 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 6.1-7.8 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 3.4-4.4 744=99, 747/2.1=95...(5) Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.9-4.8 1981/2.1=85, 137/747=66...(9) Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.8-5.3 2.2/1987=82, ~1981=69...(9) HH2 TRP 72 + QG ARG 48 OK 63 97 75 88 4.2-6.9 134/3.2=79, 1982/2.1=34 HZ2 TRP 72 - QG ARG 48 poor 20 78 25 - 5.8-8.5 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 2.4-4.1 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 2.1-2.4 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 3.0-3.3 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 = 0.99: QE PHE 47 + QB ARG 48 OK 99 100 100 99 4.1-5.2 ~1981=58, ~1987=58...(8) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.1-8.4 H TRP 72 - QB ARG 48 far 0 78 0 - 8.8-10.0 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 = 0.91: HE22 GLN 91 + HA ARG 48 OK 91 97 100 93 2.5-4.3 1.7/414=93, ~1064=9 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 2 assignments used, quality = 0.83: HE21 GLN 91 + HA ARG 48 OK 83 87 100 96 2.0-4.2 414=84, 1.7/1995=69, 1064/3.4=9 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 10.0-10.5 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 2 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 99 3.5-3.7 141/3.6=90, 770=90, 777/3.4=33 QD PHE 92 - HA ARG 48 far 0 89 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 3.1-3.7 322/3.0=79, 1981/1173=74...(7) Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.3-3.4 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 - 9.0-9.3 H LEU 89 - HA ARG 48 far 0 100 0 - 9.2-9.6 Violated in 20 structures by 3.27 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 2.8-4.3 2003/1.8=85, 757/760=75 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 9.2-10.0 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 2.4-3.4 2002/1.8=75, 757/761=73 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.5-4.2 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 2.3-2.6 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 1 assignment used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.5-4.1 4.5=100 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 2.7-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 5.09 A increased from 4.79 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + HB3 PHE 50 OK 99 99 100 100 4.8-5.1 278/2.6=99, 1714/1.8=88...(8) QG ARG 48 - HB3 PHE 50 far 0 100 0 - 6.5-7.1 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.6-7.0 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.2-8.6 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.5-8.9 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 8.8-11.7 Violated in 1 structures by 0.00 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.0-2.9 279/2.6=94, 2498=94...(5) Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 2.9-5.1 2.1/2370=99, 284/2.6=89...(10) QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 7.6-8.5 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.3-9.5 QD1 LEU 84 - HB3 PHE 50 far 0 100 0 - 9.9-11.0 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 1 assignment used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 2.6-3.5 2370=100, 2359/1.8=87...(12) Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + HB2 PHE 50 OK 100 100 100 100 3.3-3.7 1714=97, 278/2.6=97...(8) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 5.9-6.6 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.9-9.3 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 9.2-9.5 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 3.2-4.3 279/2.6=92, 2009/1.8=76...(6) Violated in 0 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 2.0-3.0 2359=100, 2370/1.8=89...(13) Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-2.5 775=99, 772/1.8=86...(7) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 7.5-7.9 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 9.2-10.0 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 2 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 4.0-4.2 4.4=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-2.5 2.6=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.9-6.5 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.5=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 3 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.5-2.7 772=100, 775/1.8=84...(9) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.4-6.6 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.4 2.6=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.2-6.7 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 8.2-8.6 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 3.9-4.1 4.4=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 9.3-9.6 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 4.2-4.5 141/775=85, 2026/1.8=80 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + HB2 PHE 50 OK 95 96 100 100 4.6-5.0 141/772=93, 2025/1.8=81 Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.8-2.8 3.0=100 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.5-8.8 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 8.8-9.5 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.6-2.9 3.7=100 HD2 HIS 51 + HA PHE 50 OK 77 89 100 87 3.5-4.3 69=58, 320/796=42...(4) QE PHE 92 - HA PHE 50 far 0 60 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.2-2.2 796=100, 75/81=41...(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 3 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 poor 20 98 20 - 4.5-4.7 QE PHE 47 - HA PHE 50 far 0 85 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.32 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.89: H GLN 101 + HA GLU 99 OK 89 90 100 99 5.1-5.1 454/3.6=85, 453/2.9=70...(4) H GLY 127 - HA GLU 99 far 0 98 0 - 6.6-12.6 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.61 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.32: H ALA 102 + HA GLU 99 OK 32 79 100 40 4.3-4.4 467/2032=31, 2241/3.5=14 H GLY 106 - HA GLU 99 far 0 52 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.40 A increased from 4.54 A): 1 out of 5 assignments used, quality = 0.71: QD1 ILE 100 + HA GLU 99 OK 71 71 100 100 5.1-5.3 2725/2.5=68, ~2230=60...(11) QG2 ILE 100 - HA GLU 99 far 0 100 0 - 6.1-6.1 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-7.4 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 9.2-9.5 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.3-5.4 281/81=91, 2370/3.0=89...(8) Violated in 3 structures by 0.02 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 0 assignments used, quality = 0.00: 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 1 assignment used, quality = 0.97: HA PHE 50 + HB3 HIS 51 OK 97 97 100 100 5.2-5.6 796/3.9=88, 2041/1.8=82...(4) Violated in 1 structures by 0.00 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 2.2-2.9 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 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 5.48 A increased from 4.62 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 50 + HB2 HIS 51 OK 97 97 100 100 4.9-5.4 796/3.9=88, 2038/1.8=82...(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: QG GLU 54 - HB3 HIS 51 far 0 93 0 - 7.7-8.5 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 8.8-10.1 HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 9.7-10.5 Violated in 20 structures by 3.07 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 - HB3 HIS 51 far 0 100 0 - 5.6-7.2 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 9.6-11.2 Violated in 20 structures by 1.48 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 7.7-8.7 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 9.3-10.3 Violated in 20 structures by 3.17 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 96 - HB3 HIS 51 far 0 81 0 - 8.5-9.7 HG2 GLN 91 - HB3 HIS 51 far 0 92 0 - 9.1-10.3 Violated in 20 structures by 2.88 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 95 + HB3 HIS 51 OK 96 97 100 99 3.6-4.6 1718/3.0=83...(5) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 54 - HB2 HIS 51 far 0 93 0 - 7.7-8.6 HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 8.9-10.1 HG2 PRO 97 - HB2 HIS 51 far 0 99 0 - 9.7-10.9 Violated in 20 structures by 3.26 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 - HB2 HIS 51 far 0 83 0 - 5.6-7.2 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 9.8-11.2 Violated in 20 structures by 2.05 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 7.7-9.1 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 9.3-10.4 Violated in 20 structures by 3.04 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 lone 0 95 30 1 4.8-6.5 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 9.0-10.4 Violated in 14 structures by 0.92 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + HB2 HIS 51 OK 99 99 100 100 3.6-4.5 1718/3.0=90, 792/790=76...(5) QG ARG 48 - HB2 HIS 51 far 0 96 0 - 8.8-11.6 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.8-3.9 4.0=100 QD PHE 50 - HB3 HIS 51 far 0 95 0 - 5.4-6.0 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.1-3.7 790/1.8=88, 151/3.0=82...(5) Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.2-3.7 3.9=100 H THR 56 - HB3 HIS 51 far 0 90 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.8-3.9 4.0=100 QD PHE 50 - HB2 HIS 51 far 0 95 0 - 5.5-6.0 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 9.0-10.0 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 2.8-3.7 782=98, 784/1.8=77...(6) H THR 56 - HB2 HIS 51 far 0 90 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 3.4-3.7 790=95, 151/3.0=80...(5) 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 2 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 2.0-2.4 1713=100, 1727/791=70...(9) QG ARG 48 - QB TYR 52 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.0-2.8 1749=100, 252/2.3=94...(13) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 3.0-3.4 40/2.3=97, ~241=69...(12) HA GLU 54 - QB TYR 52 far 0 85 0 - 5.9-6.0 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.8-7.1 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.5-7.8 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 8.2-8.4 HA ARG 48 - QB TYR 52 far 0 78 0 - 9.1-9.5 HA VAL 104 - QB TYR 52 far 0 92 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 7 assignments used, quality = 0.76: QB ALA 63 + HA GLN 64 OK 59 62 100 95 3.8-3.8 1697/2.9=59, 4.8=36...(10) QB ALA 117 + HA GLU 114 OK 42 59 100 70 2.8-3.1 1296/577=50, 155=19...(4) HB3 LEU 68 - HA GLN 64 far 0 50 0 - 6.2-6.8 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 7.3-7.8 QB ALA 63 - HA TYR 52 far 0 95 0 - 8.4-8.7 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.9-10.0 QG ARG 108 - HA GLU 114 far 0 65 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.2 2.3=100 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 3.6-4.1 72/2.5=92, 60/2.3=91...(8) Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.2 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): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.5-3.6 4.0=100 H GLU 54 + QB TYR 52 OK 68 93 100 73 5.0-5.1 ~2184=40, 61/2.3=37, 59/4.0=29 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.5-4.7 2.2/41=100, 5.7=60...(8) Violated in 0 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.3-2.5 3.7=100 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 50 + HA TYR 52 OK 95 97 100 99 4.1-4.5 2.2/2071=85, 152/2.9=63...(5) QE PHE 92 + HA TYR 52 OK 46 93 88 56 4.7-5.3 109/2068=47, 110/978=15 QD PHE 50 - HA GLN 64 far 0 64 0 - 5.6-5.9 HD2 HIS 51 - HA TYR 52 far 0 100 0 - 6.1-6.8 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.8-7.2 QE PHE 92 - HA GLN 64 far 0 61 0 - 10.0-10.6 Violated in 0 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 = 0.99: QE PHE 50 + HA TYR 52 OK 99 100 100 99 2.6-3.2 72=78, 262/2.5=67...(8) QE PHE 50 - HA GLN 64 far 0 69 0 - 4.7-5.2 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 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.2-2.2 799=94, 150/41=33...(5) H GLU 54 - HA TYR 52 far 0 93 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.8-3.9 1624=98, 1294/2.9=79...(9) QG2 THR 56 + HA GLU 53 OK 60 65 100 92 4.3-4.4 ~2102=37, ~2101=31...(11) QB ALA 116 - HA ALA 417 far 0 96 0 - 9.7-28.0 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.5-2.5 2.5=100 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 9.2-10.5 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.85 A increased from 3.62 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + QG GLU 53 OK 99 99 100 100 3.6-3.7 1710=98, 1709/2.5=70...(9) Violated in 0 structures by 0.00 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 1.7-1.8 2081/2.5=60, 1766=56...(16) HB3 LEU 62 - QG GLU 53 far 0 76 0 - 9.3-9.7 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 9.9-12.6 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 3 assignments used, quality = 0.00: QG2 ILE 100 - QG GLU 53 far 0 87 0 - 7.9-8.3 HB3 LEU 96 - QG GLU 53 far 0 100 0 - 9.6-10.2 QG1 VAL 88 - QG GLU 53 far 0 97 0 - 9.7-10.1 Violated in 20 structures by 2.48 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 2.5-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 5.0-5.7 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 3.9-4.1 2078/2.5=70, 2082/1.8=61...(12) Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.95: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 3.2-3.4 2081/1.8=78, 2078/2.5=72...(13) ?HB3 LEU 73 + QB ARG 70 OK 21 71 85 34 4.5-6.9 1905/2.5=11, 998/2098=11...(5) HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.9-10.8 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 5 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 - 8.0-8.3 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.8-9.4 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.9-10.0 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 = 0.93: HA TYR 52 + QG GLU 53 OK 93 100 100 93 3.4-3.5 2073/2093=71, 41/2088=55...(4) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.1-7.3 HA GLN 64 - QG GLU 53 far 0 83 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 5.0-5.1 4.6/1710=68...(12) HD2 PRO 97 - QG GLU 53 far 0 99 0 - 7.4-7.8 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.5-7.6 Violated in 0 structures by 0.00 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 - QG GLU 53 far 2 100 3 - 5.6-7.2 Violated in 20 structures by 1.64 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.4-4.6 2.2/2088=88, 236/2078=71...(7) Violated in 0 structures by 0.00 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QG GLU 53 OK 98 99 100 99 3.6-3.9 41/2084=70, 150/2093=62...(7) Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 0 out of 3 assignments used, quality = 0.00: HD2 HIS 51 - QG GLU 53 far 0 100 0 - 5.7-7.1 QD PHE 50 - QG GLU 53 far 0 93 0 - 6.0-6.4 QE PHE 92 - QG GLU 53 far 0 97 0 - 6.4-6.6 Violated in 20 structures by 1.00 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.65: QE PHE 50 + QG GLU 53 OK 65 76 100 86 4.5-4.8 797/2093=52, 72/2084=44...(4) Violated in 0 structures by 0.00 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 2.8-3.0 814=91, 815/2.5=59...(10) H HIS 51 - QG GLU 53 far 0 100 0 - 6.0-6.4 H ALA 63 - QG GLU 53 far 0 100 0 - 8.1-8.2 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 0 out of 2 assignments used, quality = 0.00: H GLN 64 - QG GLU 53 far 0 68 0 - 7.5-7.7 HE1 HIS 51 - QG GLU 53 far 0 100 0 - 9.4-10.3 Violated in 20 structures by 2.46 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.9-2.0 801=62, 2095/2.5=55...(12) H GLU 54 - QG GLU 53 far 0 97 0 - 4.5-4.5 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 4.5-4.6 816=85, 2091/2.5=84...(8) H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: H GLU 53 + HB3 GLU 53 OK 98 99 100 99 3.4-3.5 803=80, 2093/2.5=65...(7) H GLU 54 - HB3 GLU 53 far 0 89 0 - 4.3-4.4 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.9-3.0 815=94, 2091/2.5=83...(9) H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.9-8.3 H ALA 63 - QB ARG 70 far 0 86 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 2 out of 3 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 99 99 100 99 3.7-3.7 802=80, 2095/1.8=77...(7) H GLU 54 + HB2 GLU 53 OK 83 89 100 94 3.8-3.9 718/3.0=55, 4.6=55...(8) H ARG 44 - QB ARG 70 far 0 46 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.86: H ARG 74 + QB ARG 70 OK 70 74 100 96 4.0-4.4 2610/2.5=57, 3659/2.5=36...(10) H GLN 71 + QB ARG 70 OK 52 53 100 98 2.4-2.9 4.0=86, 222/3.4=39...(10) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 2.9=100 H GLU 54 + HA GLU 53 OK 84 89 100 95 2.2-2.2 718=87, 2097/3.0=21...(7) Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.86 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 4.7-5.0 1.8/2102=95, 2081/2.1=86...(14) Violated in 1 structures by 0.01 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.78: HB2 GLU 53 + HB THR 56 OK 78 78 100 99 3.6-3.7 1.8/2101=55, ~2081=48...(13) HB3 GLU 60 - HB THR 56 far 0 98 0 - 4.9-5.3 QB GLU 54 - HB THR 56 far 0 78 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 3 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 99 100 100 100 2.0-2.4 2078/2.1=72, 2.5/2102=65...(14) HB2 GLU 60 + HB THR 56 OK 78 78 100 100 4.3-4.5 2236/2.1=58, 3.0/2105=53...(14) HB3 GLN 64 - HB THR 56 far 0 99 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 5.27 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 60 + HB THR 56 OK 100 100 100 100 4.9-5.1 2231/2.1=98, ~1765=81...(13) HB2 PRO 58 - HB THR 56 far 0 92 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLU 60 + HB THR 56 OK 94 95 100 100 3.1-3.4 1765/2.1=83, ~2231=58...(12) HB2 PRO 58 - HB THR 56 far 0 68 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + HA THR 56 OK 99 100 100 99 4.0-4.0 1707/3.0=76, 5.0=64...(10) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: QG GLU 53 + HA THR 56 OK 100 100 100 100 4.2-4.5 2091/3.0=72, 2078/3.2=72...(18) HB2 GLU 60 + HA THR 56 OK 78 78 100 100 4.3-4.6 2236/3.2=57, 3.0/2108=56...(12) Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 4.3-4.4 2229/3.2=83, 2105/110=60...(15) Violated in 0 structures by 0.00 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 4.7-4.9 2233/3.2=79, 3.0/2108=67...(13) HB2 GLU 53 + HA THR 56 OK 87 87 100 100 5.3-5.4 2102/110=87, 815/3.0=79...(17) QB GLU 54 - HA THR 56 far 0 68 0 - 6.8-6.8 QB ARG 123 - HA THR 56 far 0 87 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 123 - HA THR 56 far 0 89 0 - 9.9-11.0 Violated in 20 structures by 5.16 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 54 - HA THR 56 far 0 97 0 - 6.1-6.2 HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.9-7.0 Violated in 20 structures by 0.96 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 61 - QB ALA 55 far 0 100 0 - 7.2-7.5 Violated in 20 structures by 3.75 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 5.0-5.0 4.6=100 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 8.2-8.2 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 5.35 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.85: QG2 THR 56 + HA ALA 55 OK 85 85 100 100 5.3-5.4 812/3.0=84, 818/3.6=81...(5) Violated in 3 structures by 0.00 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: QB GLU 54 + HA ALA 55 OK 97 100 100 97 3.9-3.9 808/3.0=79, 2.5/2117=60...(5) HB3 GLU 60 - HA ALA 55 far 0 97 0 - 9.0-9.2 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 1 assignment used, quality = 0.00: QB ALA 61 - HA ALA 55 far 0 60 0 - 8.7-9.0 Violated in 20 structures by 3.67 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 5.04 A increased from 4.74 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.8-4.8 2.5/2115=81, 813/3.6=63...(9) HD3 PRO 58 - HA ALA 55 far 0 90 0 - 8.0-8.2 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 2 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 99 4.0-4.0 3.6/110=74, 4.7=68...(9) HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.4-6.6 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 3 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.6-2.7 4.0=87, 3.0/110=77...(7) H HIS 51 - HB THR 56 far 0 98 0 - 9.1-9.7 H ALA 63 - HB THR 56 far 0 99 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 5.13 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.80: H GLU 53 + HB THR 56 OK 80 83 100 97 4.9-5.3 4.1/2102=71, 4.1/2101=60...(7) H GLN 59 - HB THR 56 far 0 78 0 - 8.2-8.6 Violated in 1 structures by 0.01 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.4-3.4 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.8-7.6 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 2 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.76: H GLY 57 + HA ALA 55 OK 76 81 100 94 4.3-4.4 826/2.1=65, 4.3/2114=46...(5) 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 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.4-2.4 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 6.2-6.6 H LEU 122 - HA3 GLY 57 far 0 60 0 - 9.0-9.5 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 3 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.9-2.9 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 5.9-6.3 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.59: H GLN 59 + HA2 GLY 57 OK 59 60 100 99 3.5-3.8 2130/1.8=90, 831=53...(5) H GLU 53 - HA2 GLY 57 far 0 95 0 - 6.6-6.8 H GLU 54 - HA2 GLY 57 far 0 73 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.57: H GLN 59 + HA3 GLY 57 OK 57 60 100 95 4.2-4.5 2129/1.8=68, 170=55...(4) H GLU 54 - HA3 GLY 57 far 0 73 0 - 5.9-6.0 H GLU 53 - HA3 GLY 57 far 0 95 0 - 5.9-6.1 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 1.9-2.4 2140/1.8=77, 1760/3.0=60...(16) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 3.4-3.7 1620/1.8=95, 2.1/2136=69...(12) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 1.7-3.6 2.1/2131=86, 2139/1.8=80...(18) Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 5.6-6.0 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 7.5-8.0 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 7.8-8.2 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.0 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 7.1-7.7 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 2.7-2.9 2.1/2132=76, ~1620=66...(15) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 7.0-7.3 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 1.9-2.2 1620=99, 2132/1.8=59...(16) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 2.3-4.3 2.1/2140=81, 2133/1.8=67...(17) Violated in 0 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 3.4-3.9 2131/1.8=74, 2.1/2139=64...(15) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.8-6.3 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 7.0-7.4 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 8.6-9.6 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 7.8-8.0 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.9-3.9 3.0=100 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.6-5.9 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 9.0-9.4 QG PRO 126 - HD2 PRO 58 far 0 93 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 2.7-3.1 1760=98, 2156/1.8=75...(12) Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 4.1-4.4 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 8.6-9.1 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 9.5-10.0 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 6 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 3.4-3.4 3.7=97, 831/832=38 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.4-6.8 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.4-7.4 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 8.1-8.3 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 8.2-8.4 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 9.5-56.3 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-2.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.4-2.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.23 A increased from 3.56 A): 2 out of 2 assignments used, quality = 0.99: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 4.0-4.0 3.0=100 QB GLN 59 + HD3 PRO 58 OK 75 76 100 99 4.1-4.5 3.2/834=61, ~832=41...(10) 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 3 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 5.3-7.3 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.70 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD3 PRO 58 OK 99 99 100 100 4.1-4.6 1760/1.8=90, 2140/3.0=76...(12) Violated in 0 structures by 0.00 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-2.3 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.2-7.1 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 7.1-8.3 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 8.8-10.7 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.6-9.1 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 4.2-4.4 48/1.8=95, 230/3.0=85...(8) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 52 - HD3 PRO 58 far 0 90 0 - 6.4-6.6 Violated in 20 structures by 1.73 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.80: HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 100 5.1-5.4 ~846=70, 164/834=66...(8) QD PHE 92 - HD3 PRO 58 far 0 89 0 - 7.8-8.4 Violated in 2 structures by 0.00 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 99 99 100 100 3.8-4.1 846/1.8=77, 1.7/2162=70...(9) H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.7-4.8 4.8=100 H LEU 122 - HD3 PRO 58 far 0 85 0 - 7.9-8.6 HE21 GLN 59 - HD3 PRO 358 far 0 99 0 - 9.3-55.3 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-2.7 834=89, 832/1.8=84...(12) H ALA 116 - HD3 PRO 58 far 0 100 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 99 3.1-4.5 ~843=65, ~846=56...(7) HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 4.2-5.3 2169/2.3=87, 170/2.3=84...(7) QD PHE 92 - HG3 PRO 58 far 0 99 0 - 6.9-7.5 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 9.6-12.3 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: H GLN 59 + HG3 PRO 58 OK 99 100 100 100 2.0-3.9 836/1.8=87, 832/2.3=76...(6) H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.9-6.4 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 2 assignments used, quality = 0.00: H GLU 53 - HG3 PRO 58 far 0 89 0 - 8.5-8.8 H GLU 54 - HG3 PRO 58 far 0 99 0 - 8.6-9.6 Violated in 20 structures by 3.31 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 3.4-3.6 46/2.3=97, 230=92...(12) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.95: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 2.2-2.8 168=94, 170/1.8=86...(16) HE22 GLN 59 - HB2 PRO 58 far 0 98 0 - 5.0-5.5 QD PHE 92 - HB2 PRO 58 far 0 95 0 - 5.2-5.8 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 3.0-3.7 156=96, 2.2/168=96...(19) Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.99: H VAL 119 + HB2 PRO 58 OK 99 100 100 100 4.4-4.8 1312/2133=78...(7) Violated in 0 structures by 0.00 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 4.0-4.1 4.3=100 H ALA 116 - HB2 PRO 58 far 0 93 0 - 5.6-5.7 H GLN 101 - HB2 PRO 58 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 4.4-4.6 230/1.8=92, 46/2.3=92...(13) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 2 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + HB3 PRO 58 OK 99 100 100 99 3.5-4.1 856/1620=63, 1.7/848=51...(12) HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 2.2-3.0 170=80, 168/1.8=78...(17) QD PHE 92 - HB3 PRO 58 far 0 99 0 - 5.0-5.6 H LEU 96 - HB3 PRO 58 far 0 71 0 - 9.3-9.9 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 3.1-3.8 156/1.8=95, 159=91...(19) Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: H ALA 116 + HB3 PRO 58 OK 99 100 100 99 4.4-4.6 981/1620=81, ~2132=43...(11) H GLN 59 + HB3 PRO 58 OK 96 96 100 100 3.0-3.3 4.3=98, 836/2.3=77...(12) Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 4 assignments used, quality = 0.00: H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.3-6.7 H GLU 53 - HG2 PRO 58 far 0 79 0 - 8.4-8.8 H GLU 54 - HG2 PRO 58 far 0 96 0 - 8.6-9.5 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.4-10.0 Violated in 20 structures by 1.61 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 2.2-3.7 2166/1.8=77, 832/2.3=75...(8) H ALA 116 - HG2 PRO 58 far 0 97 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 4.7-5.0 48/2.3=96, 230/2.3=96...(7) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 3.3-3.5 2160/1.8=87, 230/3.0=86...(8) 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 2 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...(10) H ALA 116 - HD2 PRO 58 far 0 99 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 84 87 100 97 4.4-4.5 721/2.9=83, 3.4/2085=50...(6) HA ALA 55 + HA GLU 54 OK 61 63 100 98 4.8-4.8 3.6/813=53, 2117=47...(9) HA THR 56 - HA GLU 54 far 0 100 0 - 6.1-6.2 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 3.1-3.2 231/101=59, 49=49...(12) Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 4.5-4.6 2.2/2183=90, 243/3.4=76...(12) 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 3 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.9-3.0 821=100, 400/2183=56...(10) H LEU 122 - HA GLU 54 far 0 63 0 - 8.8-9.7 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.8-3.9 813=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 3 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.7 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.4 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.6-4.7 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 8 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.6-2.7 101=100, 2.9/1344=39...(7) HD2 PRO 97 - QG GLU 54 far 0 95 0 - 3.8-4.2 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 6.0-6.4 QA GLY 128 - QG GLU 54 far 0 99 0 - 6.8-15.4 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 6.9-7.4 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 6.9-7.4 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 7.0-7.1 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 9.9-12.9 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 8 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 3.1-3.5 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 4.9-5.3 QB GLU 99 - QG GLU 54 far 0 76 0 - 6.4-7.3 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 8.3-9.1 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 9.7-11.5 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 9.8-10.1 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG GLU 54 OK 100 100 100 100 2.0-2.4 231=93, 2.2/243=64...(10) Violated in 0 structures by 0.00 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 3.2-3.5 2.2/231=88, 243=75...(10) Violated in 0 structures by 0.00 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.98: H GLU 54 + QG GLU 54 OK 93 96 100 97 1.8-1.9 1344=82, 2.9/101=66...(6) H ALA 55 + QG GLU 54 OK 68 71 100 96 3.7-3.8 809=56, 3.6/101=56...(7) H GLU 53 - QG GLU 54 far 0 76 0 - 4.8-4.9 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 3.7-3.9 231/2.1=99, 2183/2.5=92...(9) Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.7-2.8 3.4=100 H ALA 55 + QB GLU 54 OK 68 71 100 97 3.0-3.1 4.0=84, 809/2.1=47...(5) H GLU 53 - QB GLU 54 far 0 76 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.98 A increased from 4.69 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 4.3-4.8 2.1/2196=94, 3.2/1873=80...(11) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.5-8.6 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 2.0-3.2 3.2/1873=57, 889/877=49...(15) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.57: QB ALA 116 + HA GLN 59 OK 57 60 100 95 2.5-2.9 2205/2203=49...(8) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.3-6.5 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.57: HB2 LEU 45 + HA ARG 46 OK 57 57 100 100 3.9-4.3 1874=99, 665/3.0=78...(9) HB2 LEU 62 - HA GLN 59 far 10 99 10 - 4.8-5.1 QB ARG 48 - HA ARG 46 far 0 37 0 - 5.3-5.7 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 10.0-12.2 Violated in 3 structures by 0.02 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 3.1-3.4 4.4=100 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 6.0-6.0 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 5.6-8.0 HG3 GLN 59 - QB GLN 359 far 0 100 0 - 9.9-37.9 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 6.8-7.2 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 7.8-10.0 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 8.7-10.5 QB GLN 59 - HG2 GLN 359 far 0 100 0 - 9.5-38.2 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 5.9-7.2 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 7.7-9.8 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 8.9-10.5 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 9.9-37.9 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 99 100 100 100 2.4-3.4 1316=86, 2204/1.8=61...(11) QA GLY 121 - HG3 GLN 359 far 0 90 0 - 8.3-42.1 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 8.5-10.5 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 8.7-10.4 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 9.3-10.2 Violated in 5 structures by 0.01 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.79 A increased from 3.56 A): 1 out of 5 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.4-3.8 129=87, 2203/1.8=83...(10) QA GLY 121 - HG2 GLN 359 far 0 97 0 - 8.4-41.4 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 8.6-10.9 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 9.0-10.9 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 9.2-10.6 Violated in 2 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.84: QB ALA 116 + HG3 GLN 59 OK 84 85 100 99 2.9-3.8 2206/1.8=67, 1622=60...(7) QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 6.5-7.9 Violated in 1 structures by 0.00 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.35 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.84: QB ALA 116 + HG2 GLN 59 OK 84 85 100 100 2.7-4.4 2205/1.8=85, 850/3.5=63...(6) QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 7.6-7.9 Violated in 3 structures by 0.00 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 5.50 A increased from 4.65 A): 1 out of 1 assignment used, quality = 0.68: QD1 LEU 62 + HG3 GLN 59 OK 68 68 100 100 3.9-5.4 2208/1.8=84, 852/3.5=63...(7) Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.43 A increased from 4.82 A): 1 out of 1 assignment used, quality = 0.68: QD1 LEU 62 + HG2 GLN 59 OK 68 68 100 100 3.7-5.6 2207/1.8=80, 852/3.5=61...(7) Violated in 3 structures by 0.01 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.8-2.8 3.0=100 H ALA 116 - HA GLN 59 far 0 96 0 - 5.7-6.1 H LEU 68 - HA ARG 46 far 0 43 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.5=100 H CYS 69 - HA ARG 46 far 0 47 0 - 8.8-9.2 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 2 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.3-2.7 3.2=100 H ALA 116 - QB GLN 59 far 0 99 0 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.92: H GLU 60 + QB GLN 59 OK 92 100 100 92 2.4-2.5 4.0=65, 4.6/837=35...(7) Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: H ALA 61 + QB GLN 59 OK 97 98 100 99 4.5-4.7 174/2212=85, 162/3.2=67...(5) H ALA 117 - QB GLN 59 far 0 83 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.7-5.0 877/2.5=91, 175/2212=66...(7) H GLN 64 - QB GLN 59 far 0 100 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.4-3.7 877=97, 885/1873=51...(12) H LEU 45 - HA ARG 46 far 0 55 0 - 5.2-5.3 H GLN 64 - HA GLN 59 far 0 97 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 90 90 100 99 4.6-4.8 176/877=72, 901/1873=63...(7) H ALA 117 - HA GLN 59 far 0 90 0 - 6.2-6.7 H HIS 51 - HA ARG 46 far 0 43 0 - 8.0-8.6 H THR 56 - HA GLN 59 far 0 63 0 - 9.8-10.0 Violated in 1 structures by 0.00 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-3.5 3.5=100 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 6.5-7.5 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.2-3.5 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 7.1-9.5 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 8.9-10.5 HE21 GLN 59 - HG3 GLN 359 far 0 95 0 - 9.7-55.0 H LEU 122 - HG3 GLN 59 far 0 93 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.9-3.6 2223/1.8=64, 3.0/2203=62...(11) H ALA 116 - HG3 GLN 59 far 0 99 0 - 6.1-7.4 Violated in 1 structures by 0.01 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 5.17 A increased from 4.14 A): 1 out of 1 assignment used, quality = 0.86: H GLU 60 + HG3 GLN 59 OK 86 87 100 99 3.8-4.9 3.5/2203=87, 2212/2.5=71 Violated in 0 structures by 0.00 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-3.8 3.5=100 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 7.1-8.6 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.9-3.9 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 8.6-9.3 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 9.2-10.7 HE21 GLN 59 - HG2 GLN 359 far 0 95 0 - 9.5-55.5 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.04 A increased from 3.80 A): 1 out of 2 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 3.4-3.9 2219/1.8=82, 3.0/2204=65...(11) H ALA 116 - HG2 GLN 59 far 0 96 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.11 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.71: H GLU 60 + HG2 GLN 59 OK 71 73 100 97 4.7-4.9 3.5/2204=81, 4.6/2223=64 Violated in 0 structures by 0.00 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.79: QB ALA 63 + HA GLU 60 OK 79 97 100 81 2.2-2.4 900/389=50, 863/2.9=30...(6) QB ALA 63 - HA GLU 67 far 0 86 0 - 6.7-6.9 QG ARG 74 - HA GLU 67 far 0 54 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.07 A increased from 3.43 A): 2 out of 5 assignments used, quality = 1.00: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.9-3.9 4.2=92, 135/1.8=87...(17) HA THR 56 + HG3 GLU 60 OK 80 81 100 100 4.3-4.4 3.2/2229=61, 3.0/2105=52...(15) HA2 GLY 57 - HG3 GLU 60 far 0 73 0 - 5.4-5.8 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 7.4-7.7 HA GLU 53 - QG GLU 99 far 0 90 0 - 8.3-9.1 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 4 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.8-2.9 135=91, 3.0/138=60...(15) HA THR 56 - HG2 GLU 60 far 0 65 0 - 5.9-6.0 HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 6.4-6.8 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 8.7-9.1 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 4 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.3-2.3 3.0=100 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.5-4.9 HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.7-4.9 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 9.4-9.8 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 2 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.7-1.9 1765=79, 2231/1.8=73...(17) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.84: HG12 ILE 100 + QG GLU 99 OK 84 90 100 93 3.3-3.5 3492/243=45, ~2725=39...(8) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 4.5-8.0 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 9.1-9.7 Violated in 1 structures by 0.01 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.9-3.2 1765/1.8=77, 2236/138=59...(14) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 - HG2 GLU 60 far 0 97 0 - 7.6-8.3 Violated in 20 structures by 3.79 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 3.0-3.3 2236/1.8=74, 1765/3.0=58...(16) HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 4.33 A increased from 3.65 A): 1 out of 3 assignments used, quality = 0.64: QB ALA 63 + HB3 GLU 60 OK 64 68 100 94 4.0-4.2 2225/3.0=64, 863/862=45...(6) QG ARG 66 - HB2 GLU 81 far 0 85 0 - 7.7-8.5 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.81: QG ARG 66 + QB GLU 67 OK 81 86 100 94 2.9-3.1 953/951=48, 2456/2.5=38...(10) QB ALA 63 - QB GLU 67 far 0 64 0 - 4.4-4.7 QB ALA 63 - HB2 GLU 60 far 0 68 0 - 4.6-4.8 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.7-4.9 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.9-6.2 QG ARG 74 - QB GLU 67 far 0 93 0 - 8.3-8.8 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.8-1.9 2233/1.8=75, 1765/3.0=59...(17) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.6-7.1 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.8-7.1 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.6-8.1 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 8.2-10.9 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.5-8.7 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.2-9.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 9.3-11.2 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 = 1.00: HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 4.0-4.4 1.7/914=91, 923=81...(8) HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 9.4-10.0 HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.9-3.5 914=93, 2242/1.8=80...(8) H LEU 122 - QG GLU 99 far 0 86 0 - 7.0-9.5 Violated in 0 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 4.3-4.6 862/3.0=88, 2245/1.8=80...(16) H GLN 105 - QG GLU 99 far 0 89 0 - 8.2-9.1 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 1 assignment used, quality = 0.00: H ARG 123 - QG GLU 99 far 0 75 0 - 5.9-9.2 Violated in 20 structures by 3.68 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 3 out of 3 assignments used, quality = 0.91: H LEU 62 + HG3 GLU 60 OK 63 87 75 96 5.9-6.6 171/2239=64, 2244/1.8=56...(7) H GLN 64 + HG3 GLU 60 OK 53 65 95 84 5.6-6.2 388/2237=48, 6.8/2238=44...(5) H ALA 102 + QG GLU 99 OK 52 69 100 75 5.5-5.6 2033/3.5=75 Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HG2 GLU 60 OK 99 100 100 100 1.8-1.9 914/1.8=86, 916/3.0=51...(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 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.84: H LEU 62 + HG2 GLU 60 OK 72 87 95 87 4.9-5.8 171/2245=58, 177/890=29...(6) H GLN 64 + HG2 GLU 60 OK 41 65 100 63 3.9-4.7 188/2242=39, 2241/1.8=23...(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 1 assignment used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 4.3-4.6 2250/138=84, 862/3.0=84...(15) Violated in 1 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.8 2.9=100 H CYS 69 - HA GLU 67 far 0 89 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.46 A increased from 4.20 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 98 99 100 100 4.1-4.5 177/3.5=76, 176/389=74...(8) H GLN 64 + HA GLU 60 OK 97 100 100 97 4.4-4.9 911/2225=82, 180/389=74...(5) H GLN 64 - HA GLU 67 far 0 91 0 - 7.3-7.4 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.70: H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.7-2.8 891=71, 2252/1.8=62...(11) H ALA 61 - HB3 GLN 64 far 0 33 0 - 7.5-7.8 H ALA 61 - QB GLU 67 far 0 66 0 - 9.4-9.7 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 4 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...(16) H CYS 69 - QB GLU 67 far 0 96 0 - 5.4-5.6 H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.1-7.8 H GLU 60 - HB3 GLN 64 far 0 44 0 - 9.2-9.5 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 2.8-2.9 862=94, 2250/1.8=76...(16) Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.25 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 4.0-4.1 2249/1.8=87, 4.5=84...(10) H GLU 114 - HB2 GLU 81 far 0 86 0 - 9.7-10.7 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 - 5.4-5.8 H ARG 74 - QB GLU 67 far 0 53 0 - 8.7-8.9 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.4-9.8 H TYR 52 - HB2 GLU 60 far 0 73 0 - 9.7-10.1 H TYR 52 - HB3 GLN 64 far 0 34 0 - 9.8-10.5 Violated in 20 structures by 1.16 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 91 100 100 91 3.7-3.9 908/2349=46, 909/2330=41...(6) H LEU 93 - HA ALA 61 far 0 99 0 - 8.9-9.6 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 ARG 108 far 0 69 0 - 6.3-6.7 H GLN 105 - HA GLN 107 far 0 91 0 - 6.8-7.1 H CYS 69 - HA ALA 61 far 0 100 0 - 9.8-10.3 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 2.1-2.8 71=96, 266/2.1=83...(6) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HA ALA 61 far 0 57 0 - 7.9-8.5 H GLU 67 - HA ALA 61 far 0 97 0 - 8.0-8.3 Violated in 20 structures by 3.51 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.8-3.7 2361=74, 2.1/2374=50...(25) QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 4.4-4.9 Violated in 2 structures by 0.01 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.99: QG1 VAL 88 + QD2 LEU 62 OK 99 100 100 99 1.9-2.3 2270/2.1=38...(18) QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 5.7-6.0 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 6.8-7.5 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 7.1-7.7 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.2-7.9 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 8.3-8.6 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 8.5-8.9 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 8.8-9.5 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 3 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 3.9-4.4 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.38 A increased from 3.18 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 3.1-3.2 3.2=100 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 5.3-7.7 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 61 + QD2 LEU 62 OK 98 100 100 98 2.5-3.2 882/888=48, 1595=46...(12) HB3 PRO 112 + QD2 LEU 62 OK 94 95 100 100 2.4-2.6 1.8/2266=69, 3751=49...(22) HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 5.8-6.4 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 6.0-7.8 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 6.7-7.2 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 9.3-11.5 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 9 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.6-2.1 3752=73, 3792/2.1=57...(24) HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 4.8-5.4 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.7-6.1 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 6.3-6.9 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.6-7.3 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 6.9-7.4 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.0-7.5 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.4-7.9 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 5.28 A increased from 4.69 A): 1 out of 5 assignments used, quality = 0.60: HG2 GLU 113 + QD2 LEU 62 OK 60 60 100 100 4.1-5.1 2276/2.1=84, 1.8/3834=72...(9) HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.1-7.5 HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.4-7.9 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 7.2-7.5 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.91: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 2.6-3.0 2.7/147=65, 429/2317=43...(16) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 99 1.9-2.2 2.7/147=65, 1.8/3238=48...(15) HD2 ARG 66 - QD2 LEU 62 far 0 97 0 - 4.7-7.4 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 4.31 A increased from 3.83 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QD1 LEU 62 OK 100 100 100 100 3.2-4.3 2262/2.1=94, 2288/2.1=65...(13) QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 6.4-7.2 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 6.5-6.9 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 6.8-8.2 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 8.3-9.9 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 8.8-10.3 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 9.5-10.4 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 3 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 1.9-2.3 3.2=100 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.8-7.5 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 7.6-10.2 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 3 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - QD1 LEU 62 far 0 97 0 - 4.1-4.6 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 8.2-9.5 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 5 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.3-3.1 3.2=100 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 6.8-8.1 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 7.7-8.1 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.0-11.3 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.56 A increased from 3.65 A): 3 out of 6 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 100 100 100 100 2.6-4.6 1596=77, 1595/2.1=76...(10) HB3 PRO 112 + QD1 LEU 62 OK 95 95 100 100 3.4-4.5 3791=82, 1.8/3792=76...(19) HB3 GLU 113 + QD1 LEU 62 OK 76 76 100 100 3.8-4.9 3.0/3837=73, 3.0/2276=63...(10) HG LEU 96 - QD1 LEU 62 far 0 81 0 - 6.6-9.0 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 6.6-7.1 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 9 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.8-3.4 2266/2.1=70, 3792=63...(22) QB GLN 59 + QD1 LEU 62 OK 71 97 75 97 3.7-4.6 2.5/2196=54, 4.0/857=31...(12) HB3 PRO 58 + QD1 LEU 62 OK 33 71 58 81 3.4-4.6 1620/1619=40, 4.3/842=25...(9) HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.8-7.5 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 6.0-6.6 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.3-8.0 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 7.2-7.6 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.2-8.5 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 9.1-9.7 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): 1 out of 5 assignments used, quality = 0.85: HG2 GLU 113 + QD1 LEU 62 OK 85 85 100 100 2.5-4.6 1.8/3835=72, 3832=69...(9) HG2 GLN 59 - QD1 LEU 62 poor 17 87 20 - 3.7-5.6 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 6.6-8.9 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 9.0-9.4 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.89: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 4.3-5.1 3238/2.1=69, ~147=64...(12) HD2 ARG 66 + QD1 LEU 62 OK 29 99 65 44 4.4-8.6 1290/4.0=20, 6.4/2306=16...(4) Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 3.7-5.2 2261/2.1=95, 2368/3.7=68...(11) QD2 LEU 89 - HG LEU 62 far 5 65 8 - 5.2-6.8 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.9-9.5 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.5-11.4 Violated in 3 structures by 0.06 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-3.0 3.0=100 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.4-9.3 HG LEU 89 - HG LEU 62 far 0 60 0 - 7.6-10.0 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.05 A increased from 4.48 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 61 + HG LEU 62 OK 99 99 100 100 3.1-5.1 1670/884=91, 1595/2.1=86...(8) HB3 PRO 112 + HG LEU 62 OK 78 78 100 100 3.5-5.4 ~2266=78, ~3752=73...(20) QB ARG 66 - HG LEU 62 poor 17 71 30 79 5.1-7.0 2426/2288=45, ~948=43...(5) HG LEU 96 - HG LEU 62 far 0 96 0 - 7.8-11.0 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 8.0-9.5 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 2 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.6-8.7 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 1 assignment used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 3.1-3.2 3.2=100 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 2 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 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 100 100 100 100 3.1-4.7 2262/2.1=98, 2270/2.1=80...(10) QD1 LEU 93 - HG LEU 62 far 0 68 0 - 7.7-8.7 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 8.4-9.1 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 8.6-9.2 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 8.6-10.0 Violated in 3 structures by 0.00 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.99: HA PRO 112 + QD2 LEU 62 OK 96 96 100 100 2.6-3.0 2.3/2266=64, 3746=53...(23) HA PHE 92 + QD2 LEU 62 OK 69 71 100 97 3.5-4.0 3.7/147=42, 2.9/2317=38...(11) HA GLN 59 - QD2 LEU 62 far 0 96 0 - 4.3-4.8 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 6.6-7.1 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 7 assignments used, quality = 1.00: HA PRO 112 + QD1 LEU 62 OK 95 96 100 100 3.5-4.1 3746/2.1=47, 2.3/3792=46...(20) HA GLN 59 + QD1 LEU 62 OK 95 96 100 99 2.0-3.2 2196=66, 1873/3.2=42...(15) HA PHE 92 - QD1 LEU 62 far 0 71 0 - 5.2-6.6 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.4-7.7 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 8.3-15.1 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.8-9.5 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 5.04 A increased from 4.48 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 59 + HG LEU 62 OK 96 96 100 100 2.9-4.9 2196/2.1=90, 877/884=84...(11) HA PRO 112 + HG LEU 62 OK 96 96 100 100 3.8-5.4 3746/2.1=86, 3745/2.1=84...(17) HA PHE 92 - HG LEU 62 far 0 71 0 - 5.7-6.8 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.5 3.6=100 H GLU 90 - HA LEU 62 far 0 100 0 - 8.9-9.4 H HIS 51 - HA LEU 62 far 0 87 0 - 9.4-9.9 H ALA 117 - HA LEU 62 far 0 89 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 62 OK 85 85 100 100 3.0-3.2 203=78, 2400/2368=54...(12) H ARG 66 + HA LEU 62 OK 59 63 100 94 3.1-3.6 4.6/203=42, 946/2368=30...(13) HE ARG 44 - HA LEU 45 far 2 71 3 - 4.6-8.4 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 5 assignments used, quality = 0.95: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.9 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 43 97 50 88 4.0-4.3 180/3.6=49, 201/203=39...(9) H LEU 93 - HA LEU 62 far 0 100 0 - 7.5-7.9 HE1 HIS 51 - HA LEU 45 far 0 64 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 0 out of 4 assignments used, quality = 0.00: H LEU 89 - HB2 LEU 62 far 0 99 0 - 7.0-7.9 H ALA 116 - HB2 LEU 62 far 0 97 0 - 7.1-7.4 H GLN 59 - HB2 LEU 62 far 0 68 0 - 7.4-7.7 H LEU 68 - HB2 LEU 62 far 0 100 0 - 8.0-8.4 Violated in 20 structures by 0.84 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 2.7-2.8 4.6=80, 1878/1.8=75...(7) H ALA 117 - HB3 LEU 62 far 0 97 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: H GLN 59 - HB3 LEU 62 far 0 68 0 - 5.8-6.3 H ALA 116 - HB3 LEU 62 far 0 97 0 - 6.6-7.3 H LEU 89 - HB3 LEU 62 far 0 99 0 - 8.8-9.4 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.8-9.3 Violated in 20 structures by 1.05 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 97 97 100 100 3.6-4.9 147/2.1=96, 186/884=77...(16) HE22 GLN 59 + HG LEU 62 OK 27 93 30 97 5.2-7.2 857/2.1=80, ~852=56...(5) H LEU 96 - HG LEU 62 far 0 99 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.50 A increased from 4.90 A): 1 out of 4 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 4.0-5.3 2311/2.1=93, 2296/3.0=88...(8) H ALA 117 - HG LEU 62 far 0 97 0 - 6.9-7.3 H GLU 90 - HG LEU 62 far 0 100 0 - 8.8-10.4 H GLY 94 - HG LEU 62 far 0 68 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.25 A increased from 3.77 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.0-4.1 884=85, 2313/2.1=83...(16) H GLN 64 - HG LEU 62 far 0 97 0 - 6.0-7.2 H LEU 93 - HG LEU 62 far 0 100 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 3.1-4.5 147/2.1=88, 2.2/2302=61...(19) HE22 GLN 59 + QD1 LEU 62 OK 100 100 100 100 4.1-4.5 857=80, 856/1619=71...(13) HZ PHE 92 + QD1 LEU 62 OK 60 73 83 98 3.5-5.1 2.2/2302=61, ~166=55...(8) H LEU 96 - QD1 LEU 62 far 0 85 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 3.0-4.5 2309/2.1=88...(16) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.87 A increased from 4.58 A): 2 out of 4 assignments used, quality = 1.00: H ALA 117 + QD1 LEU 62 OK 99 100 100 100 4.9-5.2 1294/1619=91, 1299=73...(6) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 3.8-4.7 2311/2.1=80, 2296/3.2=73...(10) H GLU 90 - QD1 LEU 62 far 0 99 0 - 8.0-8.7 H GLY 94 - QD1 LEU 62 far 0 83 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.2-3.8 889=93, 884/2.1=88...(20) H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.7-6.6 H LEU 93 - QD1 LEU 62 far 0 100 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.98: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 3.3-3.7 3.0/1619=80, 978=80...(15) H GLN 59 + QD1 LEU 62 OK 39 68 58 99 3.9-5.3 3.0/2196=65, 840/1619=41...(15) H LEU 89 - QD1 LEU 62 far 0 99 0 - 6.4-7.4 H LEU 68 - QD1 LEU 62 far 0 100 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.50 A increased from 5.40 A): 2 out of 2 assignments used, quality = 0.66: H LEU 65 + QD1 LEU 62 OK 44 85 53 98 5.7-6.4 2315/2.1=88, 203/4.0=69 H ARG 66 + QD1 LEU 62 OK 40 63 73 88 5.6-6.2 2767/2270=56, 948/2.1=55...(5) Violated in 0 structures by 0.00 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.0-4.4 1274=87, 3.0/3837=80...(17) H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.4-8.6 H GLY 110 - QD1 LEU 62 far 0 63 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 2.3-2.6 147=100, 2.2/166=66...(24) HZ PHE 92 - QD2 LEU 62 far 11 73 15 - 4.3-4.7 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 6.0-6.9 H LEU 96 - QD2 LEU 62 far 0 85 0 - 7.1-7.7 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 3.4-3.7 166=93, 2.2/147=82...(18) QD PHE 50 - QD2 LEU 62 far 0 97 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 62 OK 100 100 100 100 5.0-5.5 2397/2361=81...(10) H GLU 67 - QD2 LEU 62 far 0 78 0 - 6.4-7.0 Violated in 3 structures by 0.01 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.64 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.3-4.6 3.6/779=80, 904=76...(11) H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.3-6.8 H GLU 90 - QD2 LEU 62 far 0 100 0 - 6.3-6.6 H GLY 94 - QD2 LEU 62 far 0 68 0 - 6.6-7.1 H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.4-9.1 Violated in 2 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.50 A increased from 5.15 A): 2 out of 3 assignments used, quality = 1.00: H GLN 91 + QD2 LEU 62 OK 98 99 100 100 5.5-6.0 1159/2262=79...(7) H ALA 115 + QD2 LEU 62 OK 81 81 100 100 5.1-5.6 3.1/1678=86, 1288/2.1=70...(7) H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 2.6-3.2 888=85, 884/2.1=70...(22) H LEU 93 - QD2 LEU 62 far 0 100 0 - 4.7-5.1 H GLN 64 - QD2 LEU 62 far 0 97 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.87 A increased from 4.33 A): 2 out of 4 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 62 OK 99 99 100 100 5.1-5.3 4.2/2262=75, 1133=71...(9) H ALA 116 + QD2 LEU 62 OK 97 97 100 100 4.2-4.8 977=86, 3.0/1618=85...(13) H GLN 59 - QD2 LEU 62 far 0 68 0 - 5.9-6.3 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.89 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + QD2 LEU 62 OK 95 95 100 100 4.2-4.8 938=84, 2400/2361=70...(10) Violated in 0 structures by 0.00 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 4.0-4.7 1275=87, 1274/2.1=73...(18) H VAL 88 - QD2 LEU 62 far 0 85 0 - 5.9-6.3 H GLY 110 - QD2 LEU 62 far 0 78 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 3.8-4.3 1172=82, 1169/2262=65...(16) Violated in 0 structures by 0.00 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.50 A increased from 4.23 A): 1 out of 1 assignment used, quality = 0.94: H ARG 66 + HA ALA 63 OK 94 98 100 96 4.2-4.4 208/3.6=55, 213=54...(6) Violated in 0 structures by 0.00 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.5 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.83: HG2 GLN 64 + QB ALA 63 OK 83 85 100 98 3.4-3.5 2326=66, 2339/1697=56...(7) HB3 ASP 120 - QB ALA 417 far 2 36 5 - 4.4-32.9 HB3 ASP 120 - QB ALA 117 far 0 36 0 - 4.8-5.3 Violated in 1 structures by 0.02 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 9 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 2.2-2.2 2.5=100 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 4.9-5.2 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 5.4-5.8 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.8-6.1 HA ARG 44 - QB GLN 71 far 0 87 0 - 6.3-6.8 QB PRO 40 - QB GLN 71 far 0 83 0 - 6.4-7.3 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.0-8.4 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 4.1-5.0 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 5.1-5.5 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 7.1-7.4 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 7.7-8.2 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-2.4 3.0=100 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.6-10.0 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 1 assignment used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 63 + HG2 GLN 64 OK 91 92 100 100 3.4-3.5 2321=78, 911/907=69...(7) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.7-5.9 Violated in 1 structures by 0.01 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 0 assignments used, quality = 0.00: 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 2.6-3.0 2349/1.8=92, 2330/3.0=65...(6) HB THR 56 - HG2 GLN 64 far 0 99 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.94: HA ALA 61 + HB2 GLN 64 OK 94 95 100 99 4.1-4.5 2349/2334=77...(6) HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.9-9.5 Violated in 2 structures by 0.00 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.3 3.0=100 HA GLN 64 + QB GLU 67 OK 55 68 100 81 2.6-3.0 1340=39, 214/3.3=36...(4) HA ALA 63 - QB GLU 67 far 0 49 0 - 4.4-4.7 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.1-6.4 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.4-6.5 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.6-7.1 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 6.8-7.3 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.7-7.9 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.2-8.9 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.5-8.9 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.6-8.9 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.7-9.1 HA PHE 50 - QB GLU 67 far 0 49 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.55 A increased from 3.83 A): 2 out of 6 assignments used, quality = 0.74: HB THR 56 + HB2 GLU 60 OK 49 49 100 100 4.3-4.5 2105/3.0=63, ~2233=63...(14) HA ALA 61 + HB2 GLU 60 OK 48 49 100 99 4.5-4.6 3.0/891=72, ~2252=48...(9) HA ALA 61 - HB3 GLN 64 far 0 95 0 - 5.3-5.6 HA ALA 61 - QB GLU 67 far 0 60 0 - 8.0-8.4 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 8.1-8.2 HB THR 56 - HB3 GLN 64 far 0 95 0 - 9.0-9.6 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 1 assignment used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLN 64 + HG3 GLN 64 OK 99 100 100 99 2.4-2.4 3.0=77, 1.8/2335=65...(14) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 7.5-8.1 Violated in 1 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.98: HB3 GLN 64 + HG3 GLN 64 OK 98 100 100 98 2.4-2.4 3.0=77, 1.8/2334=64...(14) QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.5-6.7 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.5-5.8 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 5.6-6.4 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.4-7.4 Violated in 1 structures by 0.01 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.4-3.7 3.4=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 8.5-9.2 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-2.8 3.4=100 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 0 89 0 - 7.6-8.0 Violated in 20 structures by 3.22 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.7-1.8 907=100, 908/1.8=70...(16) H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.6-4.8 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 3.1-3.3 939=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 6 assignments used, quality = 0.89: H TRP 72 + QB GLN 71 OK 89 91 100 98 2.9-3.1 4.0=70, 225/275=55...(7) QE PHE 47 - QB GLU 67 far 0 46 0 - 6.8-7.0 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.4-7.9 H TRP 72 - QB GLU 67 far 0 68 0 - 7.8-7.9 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.8-8.1 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HB2 GLN 64 far 0 78 0 - 6.2-6.7 Violated in 20 structures by 2.04 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 3.0-3.0 909=100, 2347/1.8=74...(12) H LEU 62 - HB2 GLN 64 far 0 95 0 - 6.2-6.4 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 2.6-2.9 931=97, 2348/1.8=72...(6) Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-2.9 2.9=100 H LEU 62 - HA TYR 52 far 0 62 0 - 6.8-7.2 H LEU 62 - HA GLN 64 far 0 95 0 - 7.0-7.1 H GLN 64 - HA TYR 52 far 0 70 0 - 7.8-8.3 H LEU 93 - HA TYR 52 far 0 71 0 - 8.5-8.8 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 9.3-9.4 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.5-3.6 910=97, 909/1.8=83...(12) H GLN 64 - QB GLU 67 far 0 67 0 - 4.7-4.9 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.1-5.4 H GLN 64 - HB2 GLU 60 far 0 56 0 - 6.1-6.5 H LEU 45 - QB GLN 71 far 0 65 0 - 7.1-8.0 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.4-7.5 H LEU 62 - QB GLU 67 far 0 60 0 - 8.1-8.3 Violated in 0 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): 1 out of 5 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 4.0-4.2 4.3=99, 931/1.8=91...(7) H LEU 65 - QB GLU 67 far 7 67 10 - 4.8-5.1 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.8-8.2 HE ARG 44 - QB GLN 71 far 0 91 0 - 9.2-11.1 H LEU 65 - QB GLN 71 far 0 90 0 - 9.7-10.1 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 = 0.88: HA ALA 61 + HG3 GLN 64 OK 88 95 100 93 3.4-3.8 2329/1.8=55...(5) HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.6-7.3 Violated in 2 structures by 0.00 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 1.7-3.4 908=100, 907/1.8=77...(15) H LEU 62 - HG3 GLN 64 far 0 99 0 - 5.0-6.4 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.80 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 3.6-4.6 939/1.8=87, 931/2334=86...(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 2 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.5-3.8 3.4=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 8.5-8.9 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 - 8.1-8.8 Violated in 20 structures by 4.18 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 99 3.8-4.1 3.0/943=71, 3845/2364=49...(16) HA LEU 62 + HB3 LEU 65 OK 96 97 100 100 3.3-3.6 2368/3.2=68, 203/933=59...(13) HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.1-6.7 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 7.0-7.9 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 8.8-9.6 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 5 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 99 100 100 99 1.9-2.1 2368/3.2=65, 203/930=58...(13) HA ARG 66 + HB2 LEU 65 OK 87 89 100 98 4.3-4.8 ~943=46, 3845/3146=45...(16) HA LEU 84 - HB2 LEU 65 far 0 83 0 - 7.4-8.0 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.6-8.3 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 8.1-8.7 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 4 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.4-3.2 3.2=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.9-8.5 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 7.0-8.7 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 8.7-11.2 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 7 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 - 5.8-8.0 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.3-9.1 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 8.6-10.6 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.8-10.3 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.2-10.9 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.0-3.0 1.8/2370=76, 2.6/281=75...(13) HB2 PHE 47 - QD2 LEU 65 far 11 89 13 - 4.4-4.9 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 8.6-9.2 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 9.0-10.3 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.86: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 3.3-4.3 3.0/3229=58, 2.7/2402=56...(13) HB2 PHE 92 + QD2 LEU 65 OK 41 63 65 100 4.0-5.4 3.0/3229=58, 2.7/2402=56...(13) HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 6.4-8.0 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.8-3.7 2261=89, 2374/2.1=57...(25) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.8-8.2 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 5.2-7.2 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.7-7.6 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 4.6-7.2 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.9-8.8 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 99 1.9-2.6 3146/1.8=88, 945/943=49...(9) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 8.2-8.6 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.85: QG1 VAL 88 + HB2 LEU 65 OK 85 87 100 98 2.3-2.8 2364/1.8=75, 3146=68...(8) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.8-3.4 2261/3.2=88, 2367/1.8=79...(12) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.4-4.1 2261/3.2=87, 2366/1.8=80...(11) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 9 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.9-3.2 779/2361=55, 203/936=47...(19) HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.6-6.0 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 5.8-8.4 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 6.7-8.6 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 7.1-8.4 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 7.3-8.4 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 8.5-9.2 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.9-9.7 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.63 A increased from 4.11 A): 2 out of 6 assignments used, quality = 0.96: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 3.6-4.5 2368/2.1=89, 147/2374=61...(16) HA ARG 66 + QD2 LEU 65 OK 22 99 23 99 4.9-5.8 3.0/947=64, ~946=44...(15) HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 6.9-8.5 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 7.2-8.3 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 8.8-9.5 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.6-3.5 1.8/2359=73, 2.6/281=73...(12) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.6-6.9 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.0-3.2 3.2=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 6.0-7.0 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.8-8.4 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 8.3-10.6 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 5 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.7-5.6 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 6.1-7.7 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 3.9-5.7 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.8-7.3 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.5-8.0 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 4.28 A increased from 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD2 LEU 65 OK 100 100 100 100 3.7-4.3 2261/2.1=88, 2375/2.1=56...(20) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 5.8-7.1 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 8.8-10.5 Violated in 2 structures by 0.00 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.78 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 2.9-4.6 2261/2.1=94, 2374/2.1=79...(11) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.6-9.3 Violated in 0 structures by 0.00 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.2-10.3 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.6-10.9 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.5-13.3 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 - 7.3-10.0 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.3-9.5 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 68 + HA LEU 65 OK 94 97 100 96 2.5-3.2 2485=95, 306/2386=20...(4) Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.90: HA PHE 47 + QD2 LEU 65 OK 90 100 100 90 3.7-4.2 101/303=72, 5.6/319=43...(4) Violated in 0 structures by 0.00 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 5 assignments used, quality = 0.96: HA LEU 62 + HG LEU 65 OK 95 95 100 100 3.0-4.7 2368/2.1=97, 2369/2.1=72...(13) HA ARG 66 + HG LEU 65 OK 22 99 23 100 5.8-6.6 ~946=56, ~947=54...(15) HD3 PRO 112 - HG LEU 65 far 0 96 0 - 7.2-10.1 HA GLU 113 - HG LEU 65 far 0 100 0 - 8.5-10.7 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 8.9-10.5 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 4 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.7-2.4 315=97, 2.2/302=84...(20) H GLU 67 + HB3 LEU 65 OK 92 93 100 99 4.7-5.2 954=73, 209/943=70...(10) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 8.4-9.2 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.5-9.9 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 1 assignment used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 3.4-3.6 933=95, 930/1.8=82...(14) 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 2 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 98 99 100 99 4.7-4.9 954/1.8=76, 209/4.7=68...(9) QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 3.3-4.0 315/1.8=93, 319/3.2=83...(18) 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 2.1-2.3 930=94, 933/1.8=75...(13) Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 92 - HA LEU 65 far 0 81 0 - 6.5-7.3 Violated in 20 structures by 1.86 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 2.2-2.8 102=74, 303/793=72...(10) 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 3 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.4-2.9 2.2/2386=75, 315/3.0=75...(8) H GLU 67 + HA LEU 65 OK 79 83 100 96 3.9-4.5 210/3.6=63, 954/3.0=44...(9) H TRP 72 - HA LEU 65 far 0 78 0 - 8.6-8.9 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 2 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.8-2.8 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.6-3.6 3.6=100 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 99 99 100 100 4.1-4.4 201/930=91, 2390/1.8=78...(7) H LEU 62 + HB2 LEU 65 OK 90 90 100 100 4.4-4.7 887/3.2=71, 2313/2366=66...(12) H LEU 93 - HB2 LEU 65 far 0 100 0 - 7.4-7.9 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): 1 out of 3 assignments used, quality = 0.99: H GLN 64 + HB3 LEU 65 OK 99 99 100 100 5.7-5.9 201/933=91, 208/943=74...(7) H LEU 62 - HB3 LEU 65 far 5 90 5 - 6.0-6.4 H LEU 93 - HB3 LEU 65 far 0 100 0 - 7.1-7.6 Violated in 20 structures by 0.26 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.8-4.2 319/2.1=99, 2397/2.1=96...(15) H GLU 67 - HG LEU 65 far 0 83 0 - 6.0-7.1 H TRP 72 - HG LEU 65 far 0 78 0 - 9.8-12.0 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): 3 out of 3 assignments used, quality = 0.89: H LEU 62 + HG LEU 65 OK 63 90 70 100 4.9-7.1 887/2.1=84, 2313/2375=71...(12) H GLN 64 + HG LEU 65 OK 61 99 63 99 4.4-6.6 201/935=82, 2390/3.0=70...(7) H LEU 93 + HG LEU 65 OK 21 100 28 78 5.1-7.7 1173/2375=55...(3) Violated in 3 structures by 0.01 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 2.4-4.3 935=89, 2400/2.1=84...(14) Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.8-3.1 3230=95, 3229/2.1=43...(20) HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.2-5.8 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 4.7-7.1 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.1-10.1 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.91: QD PHE 92 + QD1 LEU 65 OK 91 92 100 99 2.3-3.2 3.7/2394=47, 2402/2.1=43...(18) H LEU 96 - QD1 LEU 65 far 0 100 0 - 6.1-7.1 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 1.9-3.3 284=100, 281/2.1=79...(14) QE PHE 92 + QD1 LEU 65 OK 39 76 53 98 4.1-5.0 2.2/2395=72...(10) HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.4-4.2 319/2.1=80, 317/2.1=66...(18) H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.2-6.3 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.7-10.7 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 9.9-11.6 Violated in 3 structures by 0.02 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 5.23 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 4.1-5.1 2404/2.1=99, 2.2/2397=96...(14) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 4 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 65 OK 90 90 100 100 3.4-4.3 887=71, 3.0/2368=70...(18) H LEU 93 + QD1 LEU 65 OK 79 100 80 99 4.1-6.0 3.6/2394=69, 421/2401=55...(11) H GLN 64 + QD1 LEU 65 OK 74 99 78 97 3.5-5.2 201/936=65, 208/946=42...(8) HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.3-10.2 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 1 assignment used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.9-3.7 936=88, 2408/2.1=68...(14) 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 1.9-4.5 1170=83, 2.9/2394=75...(17) Violated in 3 structures by 0.04 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.66 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.92: QD PHE 92 + QD2 LEU 65 OK 92 92 100 100 4.3-4.8 2395/2.1=95, 3.7/3229=60...(15) H LEU 96 - QD2 LEU 65 far 0 100 0 - 6.5-7.3 Violated in 1 structures by 0.01 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.0-3.4 281=100, 283/2.1=77...(15) QE PHE 92 - QD2 LEU 65 far 0 76 0 - 6.1-6.5 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 6.9-8.5 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 2.4-3.3 303=98, 2.2/319=68...(15) Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.8-3.3 319=100, 2.2/303=73...(19) H GLU 67 - QD2 LEU 65 far 0 83 0 - 5.1-6.0 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.3-9.0 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 2 out of 4 assignments used, quality = 0.89: H HIS 51 + QD2 LEU 65 OK 86 90 95 100 4.8-6.1 4.7/281=78, 4.4/2370=77...(7) H ALA 63 + QD2 LEU 65 OK 24 95 25 100 5.4-6.9 906/2.1=79, 202/937=71...(6) H GLU 90 - QD2 LEU 65 far 12 99 13 - 5.7-7.5 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.8-11.6 Violated in 4 structures by 0.03 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.50 A increased from 5.13 A): 3 out of 5 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 100 100 100 100 4.0-6.0 181/2408=88, 2390/3.2=67...(8) H LEU 93 + QD2 LEU 65 OK 80 100 80 100 4.8-6.2 3.6/3229=80, 421/1171=77...(9) H LEU 62 + QD2 LEU 65 OK 39 98 40 100 4.9-6.3 887/2.1=92, 888/2374=78...(15) HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.2-9.1 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.7-9.5 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 2.3-4.1 937=81, 2400/2.1=74...(14) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 9.8-11.8 Violated in 2 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.7-4.3 1171=99, 2401/2.1=95...(16) 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 3 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 - 5.7-7.5 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 4.0-4.3 3144=85, 2425/2.1=82...(12) Violated in 5 structures by 0.03 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 4.3-4.6 3147/2.1=93, 2.1/2411=83...(11) QD2 LEU 86 - QG ARG 66 far 0 92 0 - 9.1-10.4 Violated in 1 structures by 0.00 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + QG ARG 66 OK 95 100 100 95 5.1-5.6 946/942=77, 957/953=32...(8) QD1 LEU 84 + QG ARG 66 OK 73 96 93 82 5.2-6.2 2427/2.1=54, 2431/3.4=50 QD1 LEU 87 - QG ARG 66 far 0 96 0 - 6.4-7.2 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 9.1-9.7 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 3 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 7.4-7.9 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 7.0-9.7 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.8-8.1 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.3-3.4 3.4=100 HA LEU 62 + QG ARG 66 OK 46 78 100 59 4.5-4.7 211/942=29, 2368/2413=17...(4) HA LYS 80 - QG ARG 66 far 0 95 0 - 7.4-8.1 HA GLU 113 - QG ARG 66 far 0 100 0 - 8.2-8.9 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 8.8-9.4 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 3 assignments used, quality = 0.99: HA ALA 63 + QG ARG 66 OK 98 100 100 98 2.4-2.9 2422/2.5=76, 2421/2.5=75...(4) HA GLN 64 + QG ARG 66 OK 66 76 100 88 4.0-4.3 214/953=62, 213/942=31...(5) HA GLU 85 - QG ARG 66 far 0 73 0 - 6.9-7.4 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 3 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.2-3.4 3.3=100 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 5.7-10.0 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 6.5-11.0 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.6-10.2 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 9.1-10.1 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.9-12.1 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 5 assignments used, quality = 0.94: HA ALA 63 + HD3 ARG 66 OK 94 100 100 94 1.7-4.2 2422/1.8=81...(4) HA GLN 64 - HD3 ARG 66 far 2 87 3 - 5.5-7.1 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 6.8-9.0 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 8.6-9.5 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 63 + HD2 ARG 66 OK 95 100 100 95 2.4-5.2 2421/1.8=78, 2319/940=50...(4) HA GLN 64 - HD2 ARG 66 far 0 87 0 - 5.9-7.1 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 6.2-7.6 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 8.6-9.5 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 8.8-12.5 Violated in 1 structures by 0.02 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-2.3 3.3=100 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 6.1-8.6 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 5.8-9.7 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.6-10.2 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 9.1-10.1 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 9.3-12.8 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.5-12.1 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 2.7-2.9 3145=83, 2.1/3147=73...(13) Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 3.0-3.5 3147=100, 2.1/2425=72...(14) QD2 LEU 86 - QB ARG 66 far 0 92 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.69 A increased from 4.41 A): 3 out of 5 assignments used, quality = 0.78: QD1 LEU 84 + QB ARG 66 OK 64 96 100 67 4.1-4.9 2431/2.5=46, 2413/2.1=25 QD1 LEU 65 + QB ARG 66 OK 25 100 25 98 5.1-5.9 946/941=68, 167/4.9=51...(11) QD1 LEU 87 + QB ARG 66 OK 20 96 73 29 5.0-6.0 2431/2.5=29 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 7.8-8.4 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 2.2-3.4 3.3=100 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 6.6-7.5 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 88 + HA ARG 66 OK 99 100 100 99 1.8-2.3 3145/2.5=56, 2.1/2430=50...(15) QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.2-7.5 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 3.4-3.9 2.1/2429=86, 3147/2.5=76...(17) QG1 VAL 88 - HA GLU 113 far 0 58 0 - 5.4-5.7 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.8-7.0 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 7.2-8.6 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.4-7.7 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 4.49 A increased from 3.99 A): 2 out of 8 assignments used, quality = 0.88: QD1 LEU 84 + HA ARG 66 OK 77 96 100 81 3.6-4.8 3002/2546=41...(5) QD1 LEU 87 + HA ARG 66 OK 48 96 100 51 4.0-5.0 2560/2541=20...(5) QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.6-6.0 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.8-6.0 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 6.7-8.6 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 8.8-9.5 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 9.9-11.2 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 1.9-2.2 4.8=100 QE PHE 47 - QG ARG 66 far 0 87 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD3 ARG 66 far 0 89 0 - 6.7-10.0 Violated in 20 structures by 2.54 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 3.1-4.8 953/2.5=93, 952/3.3=91...(10) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.3-8.5 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD2 ARG 66 far 0 89 0 - 8.4-10.3 Violated in 20 structures by 3.99 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 3.4-4.9 953/2.5=95, 952/3.3=93...(12) QE PHE 47 - HD2 ARG 66 far 0 76 0 - 7.0-7.7 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.7-9.4 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 9.9-11.0 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 3.2-3.5 952=98, 209/941=69...(15) QE PHE 47 - QB ARG 66 far 0 76 0 - 5.1-5.5 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 3 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.5-3.5 3.5=100 QE PHE 47 + HA ARG 66 OK 70 76 100 92 3.9-4.4 316/2429=47...(9) HH2 TRP 72 - HA ARG 66 far 0 99 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.2-4.8 940/1.8=92, 942/2.5=90...(11) H GLU 81 - HD3 ARG 66 far 0 65 0 - 7.8-10.4 H GLU 81 - HD2 ARG 78 far 0 39 0 - 8.8-9.3 Violated in 2 structures by 0.01 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 - HD3 ARG 66 far 0 57 0 - 8.7-10.0 Violated in 20 structures by 4.41 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 3.2-4.5 942/2.5=92, 941/3.3=90...(12) H GLU 81 - HD2 ARG 66 far 0 78 0 - 7.8-8.7 H GLU 81 - HD2 ARG 78 far 0 46 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 2.0-2.5 942=96, 941/2.1=95...(15) H GLU 81 - QG ARG 66 far 0 78 0 - 8.0-8.5 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 2.8-2.8 3.0=100 H GLU 81 - HA ARG 66 far 0 78 0 - 8.0-8.4 H ARG 66 - HA GLU 113 far 0 53 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.82: H LEU 68 + HA ARG 66 OK 65 99 100 66 4.1-4.5 963/3.5=61, 975=11 H ALA 116 + HA GLU 113 OK 48 48 100 99 3.4-3.6 3.0/1623=72, 975=54...(12) H LEU 89 - HA ARG 66 far 0 95 0 - 7.0-7.5 H LEU 89 - HA GLU 113 far 0 50 0 - 8.7-8.8 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 2.3-2.6 3.4=100 H GLU 81 - QB ARG 66 far 0 78 0 - 6.3-6.8 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 - 5.9-6.3 Violated in 20 structures by 1.27 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.3-2.3 2.5=100 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 5.2-5.6 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.4-5.8 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 3.0-3.7 2457/1.8=82, 281/268=61...(9) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.98: HG2 GLN 71 + HG3 GLU 67 OK 98 99 100 98 3.5-3.9 2455/1.8=73, 3.5/270=69...(4) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 7.8-8.0 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 = 0.98: HA GLN 64 + HG3 GLU 67 OK 98 100 100 98 4.3-4.5 2454/1.8=86, 214/2468=61...(4) HA ALA 63 - HG3 GLU 67 far 0 87 0 - 7.5-7.9 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.4-10.0 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 = 0.96: HA GLN 64 + HG2 GLU 67 OK 96 100 100 97 2.9-3.2 2453/1.8=69, 214/950=61...(5) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 6.5-6.9 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.78 A increased from 4.25 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 71 + HG2 GLU 67 OK 99 99 100 99 4.4-4.5 2452/1.8=85, 3.5/2473=70...(5) HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.92 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.88: QG ARG 66 + HG2 GLU 67 OK 88 89 100 99 4.7-4.9 2462/2.5=93, 953/950=71...(5) QB ALA 63 - HG2 GLU 67 far 0 71 0 - 5.9-6.3 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 9.3-9.9 Violated in 2 structures by 0.01 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 2.4-3.2 2451/1.8=78, 2.1/2458=68...(9) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 99 3.0-4.4 2.1/2457=86, ~2451=65...(6) Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.50 A increased from 5.00 A): 1 out of 4 assignments used, quality = 0.89: QG ARG 66 + HG3 GLU 67 OK 89 89 100 100 5.4-5.6 2462/2.5=99, 2456/1.8=93...(5) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 6.7-7.1 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 8.4-9.0 Violated in 17 structures by 0.06 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.4 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 69 76 100 91 2.2-2.4 3.0=64, 1765/2465=19...(15) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 4.0-4.3 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.6-7.3 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 7.0-7.3 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.4-10.0 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 9 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.3 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 5.1-5.5 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 5.4-5.8 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.6-7.6 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 7.7-8.2 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.3-8.7 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 9.3-11.0 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 10.0-11.1 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 = 0.83: QG ARG 66 + QB GLU 67 OK 83 89 100 94 2.9-3.1 953/951=48, 2456/2.5=38...(10) QB ALA 63 - QB GLU 67 far 0 71 0 - 4.4-4.7 QB ALA 63 - HB2 GLU 60 far 0 66 0 - 4.6-4.8 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.7-4.9 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.9-6.2 QG ARG 74 - QB GLU 67 far 0 96 0 - 8.3-8.8 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 5.07 A increased from 4.06 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 68 + QB GLU 67 OK 99 99 100 100 4.3-4.9 2457/2.5=75, 970/4.0=74...(9) QD2 LEU 68 + HB3 GLN 64 OK 53 66 100 81 4.2-4.9 2.1/2464=62, ~2499=34, ~2497=22 HG LEU 65 + HB3 GLN 64 OK 32 68 50 95 5.2-7.6 283/276=70, 935/4.3=63...(4) HG LEU 65 - QB GLU 67 far 0 100 0 - 7.0-8.3 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 7.2-7.8 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 8.5-11.1 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 9.3-10.3 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 = 0.73: QD1 LEU 68 + HB3 GLN 64 OK 62 67 100 93 2.9-3.6 279/276=58, 2513/4.0=37...(6) QD1 LEU 68 + QB GLU 67 OK 29 100 30 96 4.5-5.6 971/4.0=54, 2458/2.5=45...(9) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.8-1.9 2233/1.8=75, 2229/3.0=58...(17) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.6-7.1 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.8-7.1 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.6-8.1 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 8.2-10.9 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.5-8.7 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.2-9.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 9.3-11.2 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 11 assignments used, quality = 0.94: HA GLN 64 + QB GLU 67 OK 82 100 100 82 2.6-3.0 214/951=40, 2454/2.5=35...(5) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.3 3.0=100 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.4-4.7 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.4-6.5 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.6-7.1 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 6.8-7.3 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.7-7.9 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.2-8.9 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.5-8.9 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.7-9.1 HA PHE 50 - QB GLU 67 far 0 89 0 - 9.7-10.3 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 3.2-3.6 268=100, 1.7/270=96...(7) 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 4.2-4.3 951/2.5=94, 950/1.8=92...(10) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 7.9-8.3 Violated in 1 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 2.0-2.3 270=100, 1.7/268=84...(7) Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.74 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 4.6-4.7 268/1.8=93, 1.7/2473=93...(7) Violated in 0 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 3.2-3.4 950=99, 951/2.5=87...(9) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 71 + HG2 GLU 67 OK 99 100 100 100 3.2-3.3 270/1.8=82, 1.7/2471=58...(7) 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 2.8-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 7.1-7.4 H GLU 67 - HA GLU 60 far 0 88 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 3.4-3.7 973/2.5=97, 3.6/191=85...(5) Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 2.3-2.5 973/2.5=79, 217/950=78...(6) Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.73: H LEU 65 + HG2 GLU 67 OK 73 90 100 81 5.2-5.4 3.6/2454=81 Violated in 0 structures by 0.00 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.1 951=100, 950/2.5=47...(11) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.3-5.6 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.8-7.0 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.87: H GLN 71 + HA GLU 67 OK 87 89 100 98 4.3-4.7 220=76, 222/196=54...(6) H ARG 74 - HA GLU 67 far 0 71 0 - 7.4-7.7 Violated in 2 structures by 0.00 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 - 5.4-5.8 H ARG 74 - QB GLU 67 far 0 83 0 - 8.7-8.9 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.4-9.8 Violated in 20 structures by 1.21 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.84 A increased from 3.41 A): 1 out of 5 assignments used, quality = 0.68: HB2 PHE 47 + QD2 LEU 68 OK 68 68 100 99 3.3-3.7 3.0/2487=50, 2.7/2530=48...(14) QD ARG 46 - QD2 LEU 68 far 2 99 3 - 4.4-5.3 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.5-6.9 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 5.8-6.7 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 4.19 A increased from 3.94 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 99 100 100 100 3.2-4.3 2.6/279=85, 2013=75...(6) HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 3.1-4.1 3.0/2486=68, 2483/2.1=64...(12) QD ARG 46 - QD1 LEU 68 far 0 98 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.94: HA LEU 65 + QD1 LEU 68 OK 94 97 100 96 2.5-3.2 2378=94, 102/306=32...(4) QD PRO 38 - QD1 LEU 68 far 0 100 0 - 9.2-10.4 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.9-2.8 1975=86, 2487/2.1=53...(10) Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 3.1-3.7 1975/2.1=79, 3.0/2483=69...(10) Violated in 0 structures by 0.00 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.91: HG2 GLN 71 + HA LEU 68 OK 91 99 100 92 2.0-2.4 2507/809=64, 271/2516=61...(4) HA ARG 44 - HA LEU 68 far 0 85 0 - 7.2-7.9 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.4-8.9 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 2.2-3.1 3.2=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.2-7.3 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 2.3-2.9 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 1 assignment used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.7-9.0 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.5-2.9 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.7-7.7 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.4-8.8 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 9.8-10.4 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 4.2-5.2 3.0/2486=91, ~2483=80...(12) HB2 CYS 49 - QD1 LEU 68 poor 18 60 30 - 4.9-6.2 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.1-8.2 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.35 A increased from 4.76 A): 2 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + QD1 LEU 68 OK 94 99 100 95 4.7-5.3 1.8/2499=64, 907/2513=61...(4) HG2 GLN 71 + QD1 LEU 68 OK 92 95 100 97 5.0-5.6 2507/2.1=78, 2488/195=71...(4) HA ARG 44 - QD1 LEU 68 far 0 93 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.0-2.9 2009=100, 2.6/279=96...(5) HB2 CYS 69 - QD1 LEU 68 far 0 95 0 - 5.9-7.3 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.08 A increased from 4.78 A): 2 out of 3 assignments used, quality = 0.85: HG3 GLN 64 + QD1 LEU 68 OK 79 90 100 88 4.5-4.9 3.0/2464=55...(4) HB3 CYS 69 + QD1 LEU 68 OK 29 97 38 79 5.5-6.5 4.0/2515=64, 2542/306=42 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 9.0-10.0 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 1.9-2.3 3.2=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.3-2.9 3.2=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 6.2-6.8 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 8.2-9.7 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 8.5-9.4 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 4 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.2-3.1 3.2=100 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.3-8.4 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 43 - QD2 LEU 68 poor 20 87 28 83 3.9-4.3 1633=40, 2.1/1582=39...(7) QG ARG 66 - QD2 LEU 68 far 0 100 0 - 6.2-6.8 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.8-8.6 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.3-8.3 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 7.6-9.9 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 7.7-8.6 Violated in 20 structures by 0.63 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 3.12 A increased from 2.93 A): 1 out of 3 assignments used, quality = 0.44: QB ARG 46 + QD2 LEU 68 OK 44 71 100 62 2.7-3.1 1627/1633=24...(5) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.3-6.0 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.7-3.2 3.2=100 QB GLN 71 + QD2 LEU 68 OK 28 68 53 79 3.4-4.2 2.5/2507=39, 4.0/281=26...(7) HB3 GLN 64 - QD2 LEU 68 far 0 68 0 - 4.2-4.9 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 9.5-10.4 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.98: HG2 GLN 71 + QD2 LEU 68 OK 98 100 100 98 2.8-3.5 2488/809=56, 3.5/281=51...(9) HA ARG 44 - QD2 LEU 68 far 0 60 0 - 6.1-7.0 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 6.6-7.2 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 5 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 4.6-4.9 1.8/2483=99, 3.0/2487=79...(17) HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 6.0-7.7 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 7.5-9.2 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 7.9-9.5 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.81: H PHE 50 + QD1 LEU 68 OK 81 83 100 98 3.4-4.4 778=69, 4.5/279=60...(5) QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.3-8.1 H LEU 96 - QD1 LEU 68 far 0 83 0 - 9.8-10.8 Violated in 1 structures by 0.01 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.0-2.8 279=100, 2.2/269=55...(6) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.94: QE PHE 50 + QD1 LEU 68 OK 81 83 100 98 3.3-4.0 2.2/279=84, 269=66...(6) QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 2.6-3.5 306=51, 3.7/2486=50...(16) Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 99 4.0-4.9 3.0/2486=86, 675/2496=53...(6) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 6.3-6.9 Violated in 1 structures by 0.00 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 0.80: H GLN 64 + QD1 LEU 68 OK 80 97 100 83 5.0-5.6 4.0/2464=52...(3) H LEU 45 - QD1 LEU 68 far 0 99 0 - 7.2-8.1 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.8-8.1 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.0-10.3 Violated in 7 structures by 0.02 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 3.0-4.0 971=93, 2534/2.1=81...(13) H LEU 89 - QD1 LEU 68 far 0 85 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.56 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 4.1-4.5 987/3.2=74, 2535/2.1=69...(7) 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 = 0.86: H GLN 71 + HA LEU 68 OK 86 100 100 86 3.5-3.8 271/2488=57, 220/4.9=41...(4) Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.8-2.9 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 1.7-2.5 301=99, 2523/1.8=82...(13) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 3.6-4.4 2.2/301=97, 2524/1.8=80...(10) H GLU 67 + HB2 LEU 68 OK 49 60 100 81 4.2-4.5 217/3.8=49, 956/3.2=28...(6) H TRP 72 - HB2 LEU 68 far 0 95 0 - 6.5-7.3 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.0-2.3 3.8=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 4.6=90, 2526/1.8=75...(8) Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.6-2.8 301/1.8=96, 306/3.2=78...(12) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.90: QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 4.0-5.1 2.2/2523=84, ~301=77...(11) H TRP 72 - HB3 LEU 68 far 5 99 5 - 5.6-6.2 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 9.3-10.0 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 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 3.1-3.5 3.8=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.9-11.2 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): 2 out of 3 assignments used, quality = 0.89: QE PHE 47 + HG LEU 68 OK 81 83 98 100 5.7-6.0 ~306=79, ~2530=69...(10) H GLU 67 + HG LEU 68 OK 42 99 45 95 4.3-7.0 217/2528=76, 956/2.1=60...(5) HH2 TRP 72 - HG LEU 68 far 0 96 0 - 9.5-11.4 Violated in 11 structures by 0.05 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.78 A increased from 4.03 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.7-4.6 2534/2.1=92, 2514/2.1=85...(10) H LEU 68 - QG PRO 38 far 0 85 0 - 8.9-10.4 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 3 assignments used, quality = 0.81: H GLY 39 + QG PRO 38 OK 81 85 100 96 2.6-2.9 640/2.0=67, 4.7=55...(7) H CYS 69 - HG LEU 68 poor 19 97 20 - 4.4-4.7 H CYS 69 - QG PRO 38 far 0 98 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 4.1-4.4 306/2.1=90, 2.7/2483=79...(16) Violated in 0 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 5.50 A increased from 4.46 A): 3 out of 4 assignments used, quality = 0.97: H GLU 67 + QD2 LEU 68 OK 75 76 100 99 5.1-5.6 4.6/970=75, 5.2/2457=54...(10) H TRP 72 + QD2 LEU 68 OK 68 85 85 95 5.3-6.2 1652/2504=74...(4) QE PHE 47 + QD2 LEU 68 OK 62 100 63 100 5.9-6.2 2.2/2530=93, ~306=79...(15) HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 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 = 0.89: H ARG 46 + QD2 LEU 68 OK 89 89 100 100 5.3-5.7 3.5/2505=96, 397/2533=69...(6) Violated in 17 structures by 0.10 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 4.2-4.4 4.0/2505=75, 3.0/2487=74...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 3.2-3.7 970=85, 2.9/809=76...(14) Violated in 0 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 4.55 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 4.3-4.5 3.6/809=82, 2515/2.1=69...(9) H LEU 65 - QD2 LEU 68 far 0 83 0 - 5.9-6.3 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 9.9-11.2 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 = 0.91: HB2 TRP 72 + HA CYS 69 OK 79 81 100 98 2.5-3.1 1.8/2637=65, 122/123=58...(6) HB2 PHE 47 + HA CYS 69 OK 58 65 100 89 2.7-3.1 ~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 - 5.8-6.3 Violated in 20 structures by 1.72 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA CYS 69 OK 97 97 100 100 4.4-4.6 311/3.0=67, 91/3.0=62...(14) H TRP 72 + HA CYS 69 OK 94 95 100 99 3.1-3.6 247=94, 228/2637=43...(6) HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 6.0-6.5 H GLU 67 - HA CYS 69 far 0 60 0 - 7.0-7.2 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.97: H LEU 73 + HA CYS 69 OK 88 99 100 89 3.5-3.9 315/247=61, 750/2637=42...(5) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 9.5-10.2 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 2.8-2.8 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.92 A increased from 4.63 A): 1 out of 6 assignments used, quality = 0.96: HA ARG 66 + HB3 CYS 69 OK 96 99 100 96 4.4-4.8 2546/1.8=73...(6) HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.4-7.2 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 6.9-9.0 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.0-8.9 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 8.6-9.8 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 9.5-9.8 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 = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.9-3.5 2.2/311=88, 2547/1.8=81...(12) Violated in 0 structures by 0.00 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 3.3-4.1 4.6=96, 194/986=68...(8) Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.5-3.0 986=99, 984/1.8=80...(6) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 5.20 A increased from 4.89 A): 1 out of 6 assignments used, quality = 0.97: HA ARG 66 + HB2 CYS 69 OK 97 99 100 98 4.2-5.0 2541/1.8=87...(6) HA LYS 80 - HB2 CYS 69 far 0 90 0 - 6.7-7.7 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.8-8.8 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 8.1-9.2 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 8.9-9.7 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 9.7-10.1 Violated in 1 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 3.3-4.7 2.2/312=88, 2542/1.8=76...(11) Violated in 0 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 2.7-3.3 311=83, 312/1.8=77...(11) HH2 TRP 72 + HB3 CYS 69 OK 70 96 100 73 4.4-5.2 ~213=42, 2550/1.8=37 HZ2 TRP 72 - HB3 CYS 69 far 0 81 0 - 5.9-6.8 H GLU 67 - HB3 CYS 69 far 0 100 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.98: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 3.3-4.5 312=89, 311/1.8=83...(11) HH2 TRP 72 + HB2 CYS 69 OK 80 96 100 84 4.3-5.2 ~213=43, 200=42...(4) HZ2 TRP 72 - HB2 CYS 69 far 0 81 0 - 5.4-6.2 H GLU 67 - HB2 CYS 69 far 0 100 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 3.1-3.8 4.6=86, 2544/1.8=72...(9) H LEU 73 + HB2 CYS 69 OK 38 63 98 62 3.8-4.2 4.0/2564=52, 2539/3.0=22 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 3.1-3.6 984=96, 986/1.8=85...(5) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 5.00 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.97: HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 4.2-4.8 2637=94, 228/247=73...(6) Violated in 0 structures by 0.00 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + HA CYS 69 OK 99 100 100 100 5.1-5.2 2557/3.0=85, 2561/3.0=63...(6) ?HB3 LEU 73 + HA CYS 69 OK 47 99 100 47 4.7-5.4 992/3.6=27, 2561/3.0=26 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 - 7.2-7.5 Violated in 20 structures by 0.91 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 4 assignments used, quality = 0.95: QD1 LEU 84 + HA CYS 69 OK 75 81 100 93 4.4-5.5 3002/3.0=67, 990/3.6=47...(4) QD1 LEU 87 + HA CYS 69 OK 74 81 100 92 3.3-4.2 216/213=57, 209/123=33...(7) ?HB3 LEU 73 + HA CYS 69 OK 26 96 98 28 4.7-5.4 2636/2638=13...(3) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + HB3 CYS 69 OK 97 100 100 97 3.1-3.4 2561/1.8=58, 316/311=48...(7) ?HB3 LEU 73 - HB3 CYS 69 far 2 99 3 - 3.8-5.7 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 - HB3 CYS 69 far 2 100 3 - 3.8-5.7 Violated in 19 structures by 1.17 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 91 100 93 99 3.2-5.2 3002/1.8=93, ~3005=44...(5) QD1 LEU 87 + HB3 CYS 69 OK 86 100 100 86 1.9-2.6 2563/1.8=35...(8) ?HB3 LEU 73 - HB3 CYS 69 far 2 95 3 - 3.8-5.7 QD1 LEU 65 - HB3 CYS 69 far 0 97 0 - 5.8-7.1 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.6-10.2 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.98: QG2 VAL 88 + HB2 CYS 69 OK 97 100 100 97 3.4-3.8 2557/1.8=75, 316/312=46...(6) ?HB3 LEU 73 + HB2 CYS 69 OK 35 99 98 36 3.7-4.7 2554/3.0=21, 992/4.6=18 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HB3 CYS 69 far 2 100 3 - 3.8-5.7 QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 5.3-5.8 Violated in 19 structures by 0.58 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 CYS 69 OK 99 100 100 100 3.0-4.0 3002=96, 2.5/3005=43...(7) QD1 LEU 87 + HB2 CYS 69 OK 90 100 100 90 1.7-2.0 2560/1.8=38...(9) ?HB3 LEU 73 - HB2 CYS 69 lone 10 95 98 11 3.7-4.7 2556/3.0=10 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 6.5-8.0 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.4-11.1 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.62: ?HB3 LEU 73 + HB2 CYS 69 OK 62 100 98 64 3.7-4.7 991/4.6=50, 1933/3002=15...(5) QG1 VAL 88 - HB2 CYS 69 far 0 68 0 - 5.8-6.4 Violated in 2 structures by 0.05 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 3.8-4.7 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 2.3-2.9 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 8.1-9.1 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 5.44 A increased from 4.58 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HD3 ARG 70 OK 100 100 100 100 4.3-5.3 2574/3.0=93, 2572/3.0=89...(9) QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 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 2.2-3.0 3.0=100 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 4.9-9.5 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.8-6.8 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 6.5-7.9 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 2.6-3.2 3.3=100 QG PRO 75 - HD3 ARG 70 far 5 100 5 - 3.1-5.5 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 5.28 A increased from 4.45 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HD2 ARG 70 OK 100 100 100 100 4.2-5.2 2574/3.0=91, 2572/3.0=86...(9) QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 7.7-8.1 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.9-8.1 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 4.14 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 3.2-4.0 2574/1.8=84, 2573/2.5=71...(9) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 6.9-8.0 Violated in 1 structures by 0.02 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 70 OK 100 100 100 100 1.9-2.6 2996/2.5=79, 2574/2.5=68...(10) ?HB3 LEU 73 - QB ARG 70 far 7 95 8 - 4.5-6.9 QD1 LEU 87 - QB ARG 70 far 0 100 0 - 5.2-5.6 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.8-8.6 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.81 A increased from 3.58 A): 1 out of 3 assignments used, quality = 0.76: QD1 LEU 84 + HG2 ARG 70 OK 76 77 100 99 2.6-3.7 2572/1.8=65, 2573/2.5=61...(10) ?HB3 LEU 73 - HG2 ARG 70 far 2 70 3 - 4.3-7.7 QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 6.7-7.6 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 5 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 4.3-8.0 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.6-9.7 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 8.7-9.2 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 2.0-2.3 3.3=100 QG PRO 75 - HD2 ARG 70 far 0 100 0 - 4.0-5.8 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 7.4-8.8 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 2.6-2.9 3.0=100 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 5.3-9.5 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 5.7-7.3 QE MET 83 - HD2 ARG 70 far 0 63 0 - 6.3-7.2 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 3.7-4.2 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 0 89 0 - 4.6-7.2 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 4.8-6.1 QE MET 83 - HG3 ARG 70 far 0 51 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 5 assignments used, quality = 0.97: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.1 2.5=100 QG PRO 75 + HG3 ARG 70 OK 77 90 98 88 2.9-3.6 2.2/2682=47, 2.2/2587=31...(10) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 6.9-7.9 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 9.1-11.1 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.2-10.5 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 8 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.4-2.5 2.5=100 QB LEU 84 - QB ARG 70 far 0 97 0 - 3.8-4.1 QE MET 83 - QB ARG 70 far 0 63 0 - 4.8-5.2 QD LYS 80 - QB ARG 70 far 0 100 0 - 5.1-6.6 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 8.7-10.8 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 9.0-9.3 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.82: QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 3.2-3.4 2081/1.8=77, 2078/2.5=70...(13) ?HB3 LEU 73 + QB ARG 70 OK 24 88 83 33 4.5-6.9 1905/2.5=11, 998/2098=8...(5) HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.9-10.8 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.6-3.2 3.3=100 HD3 PRO 75 + QB ARG 70 OK 97 97 100 99 3.0-3.6 2688/2.5=55, 1010=47...(15) QD ARG 74 - QB ARG 70 far 0 65 0 - 6.2-6.9 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 4 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-2.3 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.8-7.2 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 9.3-9.8 QD ARG 46 - QB ARG 70 far 0 73 0 - 9.8-10.7 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 PRO 75 + HG2 ARG 70 OK 75 76 100 98 1.9-3.1 ~2682=41, 2688/1193=39...(13) HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG2 ARG 70 far 0 54 0 - 5.1-6.0 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 2.6-2.9 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.98: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.3-2.9 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 85 89 98 98 2.9-3.9 1.8/2682=54, 2678=38...(12) QD ARG 74 - HG3 ARG 70 far 0 65 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.5-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 8.1-8.9 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 3.2-3.8 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 = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 100 100 100 100 2.7-4.4 2682/3.0=77, 2687/5.1=52...(13) HA GLN 71 + HD3 ARG 70 OK 87 89 100 99 2.3-4.3 2.9/273=72, ~274=53...(8) Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.18 A increased from 4.60 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 67 + HD3 ARG 70 OK 100 100 100 100 4.1-5.2 2593/1.8=95, 2596/3.0=72...(5) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 7.5-9.1 Violated in 3 structures by 0.01 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 2 assignments used, quality = 0.95: HD2 PRO 75 + HD2 ARG 70 OK 80 100 80 100 4.1-5.3 2682/3.0=70, 2687/214=56...(12) HA GLN 71 + HD2 ARG 70 OK 75 81 98 96 2.6-3.4 2.9/274=54, ~273=47...(8) Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.93: HA GLU 67 + HD2 ARG 70 OK 93 100 100 93 3.3-4.6 2591/1.8=55, 2596/3.0=51...(5) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 9.1-10.5 Violated in 2 structures by 0.02 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.92: HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 2.9-3.5 2682=100, 3006/2572=57...(12) HA GLN 71 + HG3 ARG 70 OK 25 56 48 96 3.1-5.5 ~285=48, ~276=46...(8) HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 9.4-10.8 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 = 0.86: HA GLU 67 + HG3 ARG 70 OK 86 89 100 97 3.8-4.4 2593/3.0=77, 2591/3.0=62...(4) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.33 A increased from 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 4.9-5.3 989/3.3=96, 2599/1.8=90...(13) H LEU 73 - HD3 ARG 70 far 0 60 0 - 6.0-7.2 Violated in 1 structures by 0.01 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 1 assignment used, quality = 0.00: H ARG 66 - HD3 ARG 70 far 0 68 0 - 9.1-10.0 Violated in 20 structures by 4.43 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.7-4.5 989/3.3=87, 2.9/214=77...(13) H LEU 73 - HD2 ARG 70 far 0 76 0 - 5.7-6.5 Violated in 1 structures by 0.01 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 - HD2 ARG 70 far 0 68 0 - 7.7-9.5 H LEU 65 - HD2 ARG 70 far 0 81 0 - 9.5-10.9 Violated in 20 structures by 2.53 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 - HD2 ARG 70 far 0 100 0 - 5.8-7.3 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 8.4-9.4 Violated in 20 structures by 1.35 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 - 6.9-7.9 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 9.7-10.1 Violated in 20 structures by 2.37 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 4.1-4.6 989/2.5=95, 2607/1.8=82...(12) H LEU 73 - HG3 ARG 70 far 0 49 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.87: H ARG 74 + HG3 ARG 70 OK 87 87 100 100 4.7-5.4 3659/1.8=89, 2610/4.1=75...(10) Violated in 1 structures by 0.01 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.91: H ARG 74 + HD3 ARG 70 OK 91 99 93 100 4.4-5.7 3659/3.0=71, 2606/1.8=64...(8) Violated in 3 structures by 0.07 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 4.3-5.4 2605/1.8=84, 3659/3.0=84...(8) Violated in 3 structures by 0.03 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 4.2-4.5 989/2.5=93, 2.9/1193=78...(12) 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 = 0.78: H ARG 74 + HG2 ARG 70 OK 78 78 100 100 3.1-3.9 314/1193=73, 2604/1.8=69...(9) 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 2.3-2.6 314=100, 290/319=43...(14) Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.8-5.1 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 4.9-5.2 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.5-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.4-2.4 3.0=100 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 9.0-9.5 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 9.0-10.1 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 - 5.9-6.3 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 9.5-9.9 Violated in 20 structures by 1.36 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 far 0 63 0 - 4.9-5.5 QG ARG 74 - QG GLN 82 far 0 62 0 - 9.8-11.8 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 9.9-10.2 Violated in 20 structures by 1.00 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 0 80 0 - 5.9-9.5 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 9.0-9.8 QG1 VAL 88 - HG3 GLN 71 far 0 89 0 - 9.9-10.3 Violated in 20 structures by 3.11 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 - HG2 GLN 71 far 0 78 0 - 9.3-9.6 Violated in 20 structures by 2.43 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 - QG GLN 82 far 0 99 0 - 5.6-7.5 Violated in 20 structures by 3.33 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 3.5-3.5 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 4.1-4.3 2341/2.5=88, 193/271=79...(5) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 7.6-7.8 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 2.2-2.3 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.9-7.6 H ALA 42 - HG2 GLN 71 far 0 100 0 - 9.7-10.4 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 2.1-2.4 271=97, 272/1.8=73...(10) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.7-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.74 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 4.4-4.6 2341/2.5=90, 2622/1.8=81...(4) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 8.6-9.1 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.8-2.9 3.5=100 H GLN 82 + QG GLN 82 OK 58 65 100 90 2.6-3.7 4.3=64, 2.9/305=41...(4) H GLU 85 - QG GLN 82 far 0 100 0 - 5.7-6.6 H ALA 43 - HG3 GLN 71 far 0 87 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.2-2.4 272=87, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.9-6.3 H ARG 74 - QG GLN 82 far 0 65 0 - 8.6-11.0 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 2.7-2.7 3.4=100 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.4-9.8 H TYR 52 - HB3 GLN 64 far 0 67 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 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 - 8.6-8.8 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.83: H TRP 72 + QB GLN 71 OK 83 85 100 98 2.9-3.1 4.0=70, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.3-5.6 H GLU 67 - QB GLN 71 far 0 76 0 - 7.3-7.7 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.4-7.9 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.8-8.1 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.3-9.5 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 5 assignments used, quality = 1.00: QB ALA 43 + HB3 TRP 72 OK 100 100 100 100 1.7-1.8 1632/3.0=76, 2635/1.8=61...(13) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.6-5.9 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 6.5-9.3 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.50 A increased from 5.27 A): 1 out of 3 assignments used, quality = 0.98: HG LEU 73 + HB3 TRP 72 OK 98 100 100 98 4.8-5.4 1936/2641=75...(8) QD1 LEU 45 - HB3 TRP 72 lone 4 57 35 18 5.6-7.9 1951/702=17 ?HB3 LEU 73 - HB3 TRP 72 far 2 98 3 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 1.8-2.1 2633/1.8=90, 1632/3.0=86...(10) QG ARG 48 - HB2 TRP 72 far 0 100 0 - 6.3-9.3 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.5-10.1 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.9-8.4 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.99: HG LEU 73 + HB2 TRP 72 OK 97 99 100 98 3.5-4.8 2634/1.8=75...(7) ?HB3 LEU 73 + HB2 TRP 72 OK 59 97 100 60 5.0-5.5 754/2646=38...(3) Violated in 0 structures by 0.00 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.96: HA CYS 69 + HB3 TRP 72 OK 96 97 100 100 4.2-4.8 2553=86, 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 2.5-3.1 2637/1.8=82, 123/122=70...(7) 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 3.1-3.1 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 3.4-3.6 228=99, 229/1.8=87...(11) HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.4-6.4 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.9-4.0 750=99, 2646/1.8=74...(7) H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.95: H ARG 74 + HB3 TRP 72 OK 90 95 95 100 5.8-6.1 993=94, 2647/1.8=87...(5) H GLN 71 + HB3 TRP 72 OK 52 60 100 87 5.6-6.0 4.5/228=77, ~2925=43 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 = 0.62: H ARG 44 + HB3 TRP 72 OK 62 63 100 98 2.3-2.8 3.7/2633=82, 4.7/695=42...(10) H ARG 48 - HB3 TRP 72 far 0 63 0 - 7.1-7.7 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 3.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-2.3 229=99, 228/1.8=84...(10) HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.1 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.5-6.8 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 = 0.98: H LEU 73 + HB2 TRP 72 OK 98 99 100 100 2.8-3.1 4.6=84, 2641/1.8=80...(8) H CYS 49 - HB2 TRP 72 far 0 63 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.97: H ARG 74 + HB2 TRP 72 OK 97 98 100 99 4.9-5.3 291/229=75, 289/2646=74...(5) H ARG 48 - HB2 TRP 72 far 0 60 0 - 6.7-7.2 Violated in 3 structures by 0.00 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.6-3.7 1782/1783=82...(14) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.9-6.0 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.6-7.3 QB LEU 84 - HA LEU 73 far 0 89 0 - 7.6-8.3 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 7.6-10.1 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 1899=96, 753/3.0=91...(8) QD2 LEU 87 - HA LEU 73 far 5 65 8 - 4.6-5.3 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.4-10.1 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 - 5.4-6.9 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 2.4-2.5 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 3 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.8-5.9 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.7-8.8 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 3.9-4.1 4.3=93, 1265/2.1=92...(5) Violated in 0 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 2.3-2.5 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.48: HA ARG 70 + QG ARG 74 OK 48 57 100 83 4.1-4.5 3.5/286=51, 2610/4.2=35...(4) HA MET 83 - QG ARG 74 far 0 90 0 - 9.6-9.9 Violated in 0 structures by 0.00 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 - 4.5-4.6 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 7.0-8.8 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - HG LEU 45 far 7 57 13 - 5.2-8.1 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 9.7-12.1 Violated in 20 structures by 1.87 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 - QD ARG 74 far 0 100 0 - 8.0-10.7 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 - 4.4-5.3 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 6 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.2 2.5=100 HB3 GLU 41 - HG LEU 45 far 1 58 3 - 3.2-5.8 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.6-6.0 QE MET 83 - QG ARG 74 far 0 63 0 - 4.7-4.8 HG LEU 84 - QG ARG 74 far 0 89 0 - 6.9-8.1 HG LEU 87 - QG ARG 74 far 0 99 0 - 8.5-10.3 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 3 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.5-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 0 60 0 - 4.5-6.7 QB ARG 46 - QG ARG 74 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.7-3.2 3.3=100 HD3 PRO 75 - HB3 ARG 74 far 0 73 0 - 4.7-4.8 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 5.8-7.4 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 6.6-8.0 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-2.3 3.3=100 HA LEU 73 - HB2 ARG 74 lone 12 63 95 20 4.3-4.5 ~2669=19 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 5.1-5.1 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 6.3-8.0 QD ARG 124 - HB3 GLU 413 far 0 65 0 - 7.9-42.6 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 9.1-10.8 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.5-2.5 2.5=100 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.8-7.3 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 8.4-9.7 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 9.1-10.1 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 5 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.2 2.5=100 HG LEU 45 - HB3 GLU 41 far 1 54 3 - 3.2-5.8 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.3-6.6 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 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 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 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 - 3.9-4.1 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.2-5.3 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 6.1-9.1 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.9-8.5 QE MET 83 - HB3 GLU 81 far 0 48 0 - 7.5-8.3 HB3 ARG 124 - HB3 GLU 413 far 0 75 0 - 8.1-60.4 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 8.3-8.9 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 9.2-10.6 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.49: H LEU 73 + QD ARG 74 OK 49 89 100 56 4.3-5.0 289/5.2=53, ~2663=5 H ARG 78 - QD ARG 74 far 0 87 0 - 7.7-8.3 Violated in 1 structures by 0.00 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 - 6.9-7.5 Violated in 20 structures by 3.48 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.35 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.77: H TRP 72 + HA ARG 74 OK 77 93 100 83 5.0-5.3 291/3.0=83 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.8-10.0 H GLU 67 - HA ARG 74 far 0 63 0 - 9.8-10.2 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 - 6.4-6.9 H LEU 84 - HB3 ARG 74 far 0 97 0 - 9.0-9.4 Violated in 20 structures by 2.76 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 1 60 3 - 4.8-7.4 H ARG 78 - QG ARG 74 far 0 100 0 - 7.6-8.0 H LEU 84 - QG ARG 74 far 0 83 0 - 8.2-8.6 Violated in 20 structures by 2.18 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD2 PRO 75 OK 41 83 53 95 2.7-4.4 3.0/2682=42, 5.1/2687=25...(13) QD ARG 74 - HD2 PRO 75 far 0 97 0 - 5.5-5.8 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.85: HB3 ARG 78 + HA PRO 75 OK 85 96 100 89 3.5-3.8 1645/1643=63...(3) HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.3-7.1 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): 2 out of 4 assignments used, quality = 0.99: HG LEU 84 + HD3 PRO 75 OK 98 100 100 98 4.0-4.6 2.1/2680=67, ~3006=63...(4) HB3 ARG 74 + HD3 PRO 75 OK 76 76 100 100 4.7-4.8 2684/1.8=95, 4.8=90...(4) HG LEU 87 - HD3 PRO 75 far 0 96 0 - 8.0-9.2 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 70 + HD3 PRO 75 OK 100 100 100 100 2.9-3.9 2682/1.8=78, 4.1/2688=51...(12) ?HB3 LEU 73 + HD3 PRO 75 OK 48 58 95 87 3.7-5.9 997/2704=82, 213/2688=24 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.6-7.0 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.97: HB2 LEU 73 + HD3 PRO 75 OK 90 95 100 96 4.1-4.8 1.8/2681=73, 4.6/2704=56...(5) ?HB3 LEU 73 + HD3 PRO 75 OK 65 91 95 76 3.7-5.9 998/2704=39, 752/2703=32...(6) Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HD3 PRO 75 OK 99 100 100 100 1.9-2.4 3006/1.8=73, 2697/2.9=59...(12) ?HB3 LEU 73 + HD3 PRO 75 OK 31 95 95 34 3.7-5.9 1003/2704=22...(3) QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.91: ?HB3 LEU 73 + HD3 PRO 75 OK 91 100 95 96 3.7-5.9 999/2704=86, 753/2703=38...(7) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.3-9.7 Violated in 1 structures by 0.04 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2594=63, 2678/1.8=51...(12) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 7.5-7.8 Violated in 1 structures by 0.01 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 84 + HD2 PRO 75 OK 93 93 100 100 3.1-4.0 3006=93, 2697/2.9=64...(12) QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.61: HB3 ARG 74 + HD2 PRO 75 OK 61 76 100 81 3.6-3.8 4.8=50, 4.1/2706=41...(4) HG LEU 84 - HD2 PRO 75 far 0 100 0 - 5.6-6.1 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 9.5-10.7 Violated in 1 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 76 89 88 98 3.4-4.3 2.5/2687=50, 2.5/2682=49...(13) QB GLU 76 - HD2 PRO 75 far 0 100 0 - 4.4-5.0 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 3 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 - 8.2-8.7 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD2 PRO 75 OK 99 100 100 100 3.2-4.1 2688/1.8=77...(10) 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 99 100 100 2.2-3.0 2687/1.8=74, 314/2704=49...(13) Violated in 0 structures by 0.00 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 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 - 5.8-6.3 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 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 - 4.9-6.8 QB ARG 66 - HA PRO 75 far 0 99 0 - 9.0-9.9 Violated in 20 structures by 2.81 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 74 - HA PRO 75 far 0 99 0 - 5.1-5.3 HG LEU 84 - HA PRO 75 far 0 95 0 - 5.3-7.3 HG LEU 86 - HA PRO 75 far 0 100 0 - 9.2-11.7 HG LEU 87 - HA PRO 75 far 0 100 0 - 9.5-10.6 Violated in 20 structures by 1.41 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.79: QG2 VAL 77 + HA PRO 75 OK 79 95 100 84 3.5-3.9 1007/3.6=51...(4) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 5.6-6.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 3.9-4.4 3007=97, 2697/2.2=82...(6) QD1 LEU 87 - HA PRO 75 far 0 98 0 - 7.5-8.3 Violated in 0 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 5 100 5 - 2.5-4.2 QB ARG 66 - QB PRO 75 far 0 99 0 - 6.8-7.6 Violated in 19 structures by 0.82 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 84 + QB PRO 75 OK 95 98 100 96 2.8-3.5 2695/2.2=60, 3006/2.9=60...(6) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA GLN 107 - HG LEU 93 far 0 73 0 - 9.5-11.9 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 8 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 112 - HG LEU 93 poor 11 73 48 31 4.0-7.0 3743/2.1=14...(3) HA GLN 105 - HG LEU 93 far 3 58 5 - 4.5-7.3 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.2-7.4 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.2-7.1 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.7-7.1 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.1-10.5 HB3 SER 111 - HG LEU 93 far 0 95 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 - QB PRO 75 far 2 71 3 - 5.0-7.2 QD ARG 74 - QB PRO 75 far 0 99 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 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 poor 19 83 23 - 3.1-5.5 QD ARG 74 - QG PRO 75 far 0 97 0 - 6.8-6.9 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): 1 out of 1 assignment used, quality = 0.99: H LEU 73 + HD3 PRO 75 OK 99 100 100 99 5.1-5.4 290/2704=85, 4.0/2681=66...(4) Violated in 1 structures by 0.00 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 3.1-3.3 2706/1.8=76, 4.8=63...(14) 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 4.3-4.6 310/1.8=93, 311=65...(6) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.6-3.8 2704/1.8=76, 313=65...(11) 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 - 6.0-6.3 Violated in 20 structures by 1.41 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.74: H ARG 78 + HA PRO 75 OK 74 83 100 90 2.8-3.0 1738/2694=54, 296/3.6=46...(4) H LEU 84 - HA PRO 75 far 0 100 0 - 5.4-5.8 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 2.8-3.0 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 2 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.0-4.5 767/2.1=91, 766/2.1=90...(12) H LEU 62 - HG LEU 93 far 0 85 0 - 9.0-11.8 Violated in 4 structures by 0.00 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 3.8-4.2 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 93 95 100 98 3.2-3.2 3.2=70, 3.2/424=31...(17) QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.7-7.0 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.4-5.9 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.3-6.0 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 2 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 poor 7 99 23 30 2.5-4.8 1879/2730=14, 423/2732=4...(7) Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 9.2-10.1 QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 9.3-9.8 Violated in 20 structures by 5.95 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.85 A increased from 3.24 A): 1 out of 7 assignments used, quality = 0.83: QB GLU 99 + QD1 ILE 100 OK 83 85 100 98 3.6-3.8 ~2230=44, 4.0/3488=44...(10) QG PRO 126 - QD1 ILE 100 far 0 100 0 - 5.1-7.1 HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 6.4-6.4 HB3 PRO 58 - QD1 ILE 100 far 0 97 0 - 6.9-7.6 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 7.9-9.0 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.2-8.5 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 8.2-8.3 Violated in 0 structures by 0.00 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.97: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.3-3.3 3386/2.1=50, 2.3/2728=49...(26) HB VAL 119 - QD1 ILE 100 far 7 73 10 - 3.7-5.5 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 5.8-6.6 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 7.7-8.7 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.05 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 4.9-4.9 2.3/2726=98, 3.0/2728=84...(24) Violated in 0 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 4.02 A increased from 3.39 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 3.8-4.0 2.3/2726=82, 1614/3.2=58...(27) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 5.4-5.8 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.1-9.0 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 = 0.99: QD ARG 123 + QD1 ILE 100 OK 99 100 100 99 3.2-3.9 4026=87, 2.6/4039=39...(9) Violated in 0 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.69: HA VAL 119 + QD1 ILE 100 OK 69 92 100 76 3.2-3.9 3948/3472=40, ~1610=30...(6) Violated in 0 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 0 out of 7 assignments used, quality = 0.00: QA GLY 128 - QD1 ILE 100 far 2 78 3 - 4.0-10.8 HD2 PRO 97 - QD1 ILE 100 far 0 100 0 - 4.6-4.7 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 4.8-5.6 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 5.2-8.0 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.2-6.3 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 6.4-6.9 HD3 PRO 58 - QD1 ILE 100 far 0 100 0 - 7.2-7.7 Violated in 19 structures by 0.54 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.3-2.4 4.1=61, 424/2.1=60...(18) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 9.7-10.4 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 2.9-3.0 424=93, 2732/2.1=76...(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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.4-3.2 1005=97, 1010/2.5=92...(10) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.8 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 1.9-4.2 1011=99, 1010/2.5=93...(9) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.82 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 3.2-3.9 2747=90, 1.8/2744=77...(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 3.6-3.7 2748=88, 1.8/2743=71...(9) Violated in 4 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 2.2-2.3 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 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.2-3.9 2743=100, 2744/1.8=81...(8) HA LEU 118 - QG GLU 125 far 0 81 0 - 7.3-11.5 HA LEU 118 - QG GLU 425 far 0 81 0 - 8.1-53.1 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 3.6-3.7 2744=99, 2743/1.8=76...(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 HG2 GLU 114 - QG GLU 425 far 0 82 0 - 5.7-48.4 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 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 13 assignments used, quality = 0.99: QG2 VAL 77 + HG3 GLU 76 OK 96 100 98 99 3.1-4.0 1731/2.5=65, ~2779=61...(7) QG1 VAL 77 + HG3 GLU 76 OK 73 93 80 98 2.9-5.4 2779/1.8=88, 3.9/2755=40...(5) QD2 LEU 118 - QG GLU 425 far 2 50 5 - 4.5-26.7 QD2 LEU 122 - QG GLU 125 far 0 60 0 - 5.4-7.4 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 7.0-8.6 QQG VAL 104 - QG GLU 425 far 0 68 0 - 7.1-11.2 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 7.7-8.7 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 8.6-11.9 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 8.8-27.0 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 9.0-10.1 QQG VAL 104 - QG GLU 125 far 0 68 0 - 9.4-11.0 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 98 100 100 98 2.2-3.0 2.1/2779=66, 1731/2.5=51...(8) QG1 VAL 77 + HG2 GLU 76 OK 81 93 90 96 2.5-4.4 2779=79, ~1731=30...(7) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.7-13.2 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 3.1-4.1 1015/1.8=90, 1017/2.5=85...(6) H ARG 123 - QG GLU 125 far 0 62 0 - 6.2-7.9 H ALA 117 - QG GLU 425 far 0 54 0 - 7.9-49.1 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 3.1-3.7 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 3.3-3.5 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 1 assignment used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.3-4.1 1024=100, 1027/2.1=82...(6) Violated in 3 structures by 0.03 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 4.3-4.6 147/2262=84, 150=61...(9) HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 7.1-7.5 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 8.4-9.2 H PHE 50 - QG1 VAL 88 far 0 70 0 - 8.5-8.8 H LEU 96 - QG1 VAL 88 far 0 91 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 5.50 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.84: QD PHE 47 + QG1 VAL 88 OK 84 84 100 100 5.3-5.5 3165/2.1=96, 2.2/2762=94...(9) Violated in 1 structures by 0.00 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.99: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 3.4-3.7 316/2.1=86, 95/3.2=70...(15) H GLU 67 - QG1 VAL 88 far 0 93 0 - 5.3-5.7 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 8.0-8.3 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.5-9.7 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 3.2-3.8 3.9=91, 1737/2.1=84...(11) H GLY 94 - QG1 VAL 88 far 0 88 0 - 7.0-7.3 H ALA 61 - QG1 VAL 88 far 0 100 0 - 7.2-7.5 Violated in 1 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.44 A increased from 3.95 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.2-4.2 4.3=100 H LEU 84 - QG1 VAL 88 far 0 100 0 - 6.7-6.9 H LEU 84 - QG1 VAL 77 far 0 100 0 - 9.2-10.3 H CYS 49 - QG1 VAL 88 far 0 88 0 - 9.6-10.0 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 4 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 99 3.2-3.5 4.2=89, 3159/2.1=62...(8) H SER 79 - QG1 VAL 77 far 0 99 0 - 5.5-7.3 H LEU 68 - QG1 VAL 88 far 0 82 0 - 6.0-6.3 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.7-6.8 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 5.0-5.3 1036=93, 1035/1729=84...(8) Violated in 0 structures by 0.00 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 2.9-3.3 945=92, 944/2.1=73...(15) Violated in 0 structures by 0.00 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 3.7-3.8 4.1=90, 1117/2.1=86...(12) Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.5-3.7 1169=99, 2317/2262=64...(9) 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 = 0.87: H GLU 76 + QG1 VAL 77 OK 87 100 88 100 4.7-5.7 1007/2.1=91, 294/3.9=78...(7) Violated in 3 structures by 0.12 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 2.5-3.6 1016=95, 1737/2.1=85...(10) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.76: HG2 ARG 78 + HB VAL 77 OK 76 90 88 96 2.6-4.4 ~2786=37, 3.0/2776=34...(10) QE MET 83 - HB VAL 77 far 0 97 0 - 5.3-5.9 HB3 ARG 74 - HB VAL 77 far 0 95 0 - 6.7-8.2 Violated in 3 structures by 0.11 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 = 0.87: HB3 ARG 78 + HB VAL 77 OK 87 100 88 100 4.8-6.2 1729/2.1=96, 3.0/2775=88...(8) Violated in 3 structures by 0.18 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 4.9-5.9 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 7.1-8.6 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.3-8.8 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.6-9.3 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 1 out of 6 assignments used, quality = 0.62: HG2 GLU 76 + QG1 VAL 77 OK 62 85 88 84 2.5-4.4 1015/3.9=25, 2754/2.1=24...(8) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 4.1-5.1 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.5-7.8 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 7.7-8.0 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 8.7-9.1 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 9.6-10.4 Violated in 4 structures by 0.20 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.97: HG2 MET 83 + HB2 ARG 78 OK 97 97 100 100 3.1-3.9 2946/1.8=94, ~2953=68...(6) 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 2.7-3.1 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 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.3-2.5 4.0=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 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): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.5-4.1 1729/3.0=67, 1730/1.8=63...(12) QG1 VAL 77 - HG3 ARG 78 far 12 99 13 - 2.7-5.4 QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 7.4-10.2 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 2.5-2.8 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 2.9-3.1 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 - 6.8-6.9 HA PRO 97 - HB3 GLU 53 far 0 56 0 - 9.7-10.4 Violated in 20 structures by 2.34 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 far 0 97 0 - 5.2-5.6 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 9.3-10.4 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 3.8-5.7 2775/1.8=100...(10) Violated in 3 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 2.4-3.0 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 - 9.3-10.9 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 1 assignment used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 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 2.3-3.0 3.0=100 QE MET 83 - HD3 ARG 78 far 14 97 15 - 3.8-5.1 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 7.1-8.4 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 8.2-9.2 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 8.3-10.8 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 8.9-9.6 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 9.4-11.5 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 2.4-3.6 4.0=94, 2807/1.8=80...(9) 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 2.4-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 9.3-10.5 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 2.7-3.1 4.0=98, 1.8/2798=77...(10) Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HD3 ARG 78 far 0 98 0 - 5.1-5.9 Violated in 20 structures by 1.06 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.10 A increased from 4.80 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 3.0-4.9 2786/3.0=81, 1729/4.0=73...(9) QG1 VAL 77 + HD3 ARG 78 OK 22 99 23 99 3.7-6.7 ~2775=60, ~2786=55...(8) QD2 LEU 86 - HD3 ARG 78 far 2 99 3 - 5.6-8.2 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 2 out of 14 assignments used, quality = 0.98: HG3 MET 83 + HD2 ARG 78 OK 96 99 100 96 2.8-3.5 3.4/1642=69, 2953/4.0=58...(4) QB GLU 67 + HD3 ARG 66 OK 47 48 98 100 2.7-5.1 2235/2.5=82, ~2456=47...(9) QB GLU 67 - HD2 ARG 66 far 7 46 15 - 3.7-5.8 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 6.7-7.8 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 7.0-9.1 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 7.2-8.6 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 7.3-8.9 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 7.4-9.3 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.8-9.0 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 8.6-11.6 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 8.7-9.5 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 8.8-11.5 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 8.8-11.8 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 12 assignments used, quality = 0.98: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.4-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 80 97 93 89 3.7-4.2 1642=57, 1645/4.0=39...(8) QB LEU 84 - HD2 ARG 66 far 2 34 5 - 4.1-5.5 QB LEU 84 - HD3 ARG 66 far 0 35 0 - 5.0-6.6 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 6.8-8.2 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 7.6-8.8 QE MET 83 - HD2 ARG 66 far 0 62 0 - 8.0-10.2 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.5-8.9 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 8.9-9.9 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 9.0-10.5 QE MET 83 - HD3 ARG 66 far 0 65 0 - 9.3-11.2 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 9.8-11.2 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 2.6-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 4.9-8.7 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 5.5-9.9 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 2 out of 10 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-2.5 4.0=75, 1.8/2807=71...(13) QB ALA 63 + HD3 ARG 66 OK 28 57 88 57 3.5-5.4 ~2422=31, 2.1/2421=19...(5) QB ALA 63 - HD2 ARG 66 far 1 54 3 - 4.0-6.2 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 5.1-9.0 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 6.0-9.5 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 8.5-10.2 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.5-3.2 4.0=81, 2816/3.0=69...(10) QB GLN 91 - HD2 ARG 66 far 0 48 0 - 8.6-9.6 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 3 out of 8 assignments used, quality = 1.00: QG2 VAL 77 + HD2 ARG 78 OK 97 97 100 100 3.4-4.4 2786/3.0=67, 1729/4.0=59...(11) QG1 VAL 88 + HD2 ARG 66 OK 59 62 95 100 3.9-5.8 3147/3.3=71, 2412/2.5=63...(10) QG1 VAL 88 + HD3 ARG 66 OK 58 65 90 100 4.5-6.6 3147/3.3=71, 2412/2.5=63...(9) QG1 VAL 77 - HD2 ARG 78 far 10 99 10 - 4.1-6.6 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 5.1-8.0 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 5.50 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.37: QD1 LEU 86 + HD2 ARG 78 OK 37 98 98 39 4.8-5.7 3056/2803=38 Violated in 2 structures by 0.02 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 = 0.50: HA MET 83 + HD3 ARG 78 OK 50 89 100 57 5.2-5.5 ~1067=56 Violated in 0 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 - 9.4-10.4 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 2 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 3 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 77 + HG2 ARG 78 OK 98 99 100 99 1.9-4.3 2.1/2775=70, 2.1/1730=51...(11) QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.7-2.6 2.1/2775=70, 2786/1.8=69...(12) QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 7.3-10.0 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 8.7-9.5 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.3-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 5.7-5.7 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 8.5-10.6 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 2.3-2.4 3.0=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 2.8-3.3 1645=82, 1642/4.0=46...(12) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.4-2.6 3.0=100 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.6-8.2 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 7.7-8.9 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.6-2.9 2780/1.8=84, 2946=83...(7) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.5-10.6 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 2.6-2.7 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.9-6.4 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 2.0-2.6 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 3.7-3.8 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.6-7.4 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 1.7-1.9 4.7=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.7-2.8 1026/3.0=79, 2.9/272=79...(13) H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 4.3-4.5 1035/3.0=75, 3.6/272=70...(9) H GLU 60 - HB3 GLU 53 far 0 50 0 - 9.6-9.9 Violated in 1 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 3.8-4.0 1026/3.0=80, 2829/1.8=80...(11) H LEU 84 - HG3 ARG 78 far 0 98 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 5.5-5.7 1737/2786=83...(5) Violated in 20 structures by 0.18 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 4.0-4.1 1035/3.0=89, 2830/1.8=87...(7) Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 4.0-4.7 1020=95, 2831/3.0=83...(11) H LEU 84 - HD2 ARG 78 far 0 98 0 - 6.7-7.0 H LEU 84 - HD2 ARG 66 far 0 64 0 - 7.2-9.0 H LEU 84 - HD3 ARG 66 far 0 67 0 - 8.4-10.4 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 9 assignments used, quality = 0.00: H GLN 82 - HD2 ARG 78 far 0 99 0 - 6.6-7.2 H GLU 85 - HD2 ARG 66 far 0 56 0 - 6.7-7.4 H GLU 85 - HD3 ARG 66 far 0 58 0 - 7.0-9.0 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 7.2-10.2 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 7.7-10.7 H GLU 85 - HD2 ARG 78 far 0 90 0 - 8.7-9.4 H GLN 82 - HD2 ARG 66 far 0 66 0 - 9.3-10.3 H GLN 82 - HD3 ARG 66 far 0 68 0 - 9.5-12.0 H GLU 114 - HD2 ARG 66 far 0 37 0 - 9.7-13.3 Violated in 20 structures by 0.33 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 3.9-5.2 1021=95, 1020/1.8=92...(11) H LEU 84 - HD3 ARG 78 far 0 98 0 - 7.3-7.8 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 3.9-4.8 1029/1.8=92, 1030=91...(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 3 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 3.7-4.5 1029=95, 1030/1.8=93...(11) H GLU 60 - HD3 ARG 66 far 0 45 0 - 7.9-11.4 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 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 2.6-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 9.4-9.8 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 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.6-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 7.0-7.5 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 3.0-3.7 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 = 0.98: H GLU 81 + HB3 SER 79 OK 98 99 100 99 3.1-3.8 346=88, 334/332=72...(4) 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 2.7-3.6 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 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 2.8-5.1 2860/1.8=84, 2861/3.0=74...(9) QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.6-8.1 Violated in 1 structures by 0.02 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 - 4.4-6.1 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 2 out of 8 assignments used, quality = 0.84: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 1.9-3.5 3.4=100 QB LEU 84 + HB3 LYS 80 OK 34 98 40 87 2.8-4.9 2.5/2849=38, ~2860=30...(10) HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 4.3-8.0 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.3-5.9 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.3-11.4 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 9.4-10.4 HB2 LEU 62 - HB3 LYS 80 far 0 96 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.42 A increased from 4.56 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + QD LYS 80 OK 100 100 100 100 4.1-5.5 2860/3.4=76, 2849/3.4=74...(7) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 7.9-9.1 Violated in 1 structures by 0.00 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 QB LEU 84 - HG3 LYS 80 far 5 96 5 - 4.0-6.0 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 4.8-8.2 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.6-11.4 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.6 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 2.0-3.9 4.1=100 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 5.8-9.7 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.6-10.2 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 2.0-4.2 5.0=100 HD2 ARG 66 - HB3 LYS 80 far 5 97 5 - 4.9-8.7 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.0-9.9 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 2.2-4.5 5.0=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 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 2.6-4.8 2849/1.8=75, 2861/3.0=69...(9) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.6-7.8 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 9.9-11.9 Violated in 2 structures by 0.02 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.8-2.9 2860/3.0=57, 2849/3.0=54...(15) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 6.0-6.8 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 2.2-2.5 2.5=100 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 5.9-7.3 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 6.4-9.1 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-3.6 4.1=85, 2870/1.8=76...(10) Violated in 1 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.53 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-4.6 2868/1.8=79, 1.8/2872=77...(14) QB ARG 66 - HE3 LYS 80 far 0 90 0 - 6.7-8.7 Violated in 1 structures by 0.01 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 8.3-11.1 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 9.2-11.3 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; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.6 1.8/2871=84, 2864/1.8=77...(15) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 5.6-8.5 Violated in 2 structures by 0.01 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 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 4.7-7.2 QE MET 83 - HE2 LYS 80 far 0 76 0 - 5.4-6.8 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 7.4-9.0 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 8.5-10.6 HB2 LEU 62 - HE2 LYS 80 far 0 100 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.9 4.1=83, 2863/1.8=73...(11) Violated in 2 structures by 0.01 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 2.0-4.2 1.8/2868=70, 3.0/2870=68...(15) HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.6-8.4 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.60 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.2-4.5 2871/1.8=85, 1.8/2864=80...(14) HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 6.1-8.4 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 6.9-9.1 Violated in 0 structures by 0.00 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 2.3-4.4 2879/2.5=57, 2874/1.8=50 Violated in 1 structures by 0.01 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 2.6-4.6 2879/2.5=91, 2873/1.8=51 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 6.0-8.8 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 9.4-11.3 Violated in 1 structures by 0.02 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 2.3-3.9 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 = 0.91: HA SER 79 + HE3 LYS 80 OK 80 100 100 80 2.9-5.2 3.6/1037=55, 2877/1.8=43 HB2 SER 79 + HE3 LYS 80 OK 56 100 75 75 3.4-6.6 4.5/1037=46, 2877/1.8=38 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 8.8-11.4 Violated in 3 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 = 0.96: HA SER 79 + HE2 LYS 80 OK 84 100 98 86 2.5-4.3 3.6/1039=55, 2876/1.8=43...(5) HB2 SER 79 + HE2 LYS 80 OK 74 100 93 80 3.3-5.3 4.5/1039=45, 2876/1.8=30...(5) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 8.7-11.3 Violated in 1 structures by 0.02 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 1.9-3.5 3.4=100 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 4.6-7.2 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 6.0-8.3 QB ALA 63 - QD LYS 80 far 0 76 0 - 9.0-10.9 Violated in 2 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.55: QB PRO 75 + QD LYS 80 OK 55 81 100 69 1.8-4.0 2874/2.5=43, 2873/2.5=27 QB GLU 85 - QD LYS 80 far 0 95 0 - 6.5-8.3 QB GLU 67 - QD LYS 80 far 0 96 0 - 7.4-9.3 Violated in 1 structures by 0.02 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 - 6.0-9.0 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 8.0-10.3 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 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 8.0-13.3 HB VAL 88 - HG3 LYS 80 far 0 97 0 - 8.2-11.0 Violated in 20 structures by 4.18 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 9.2-11.8 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 2 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 10.0-12.4 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 2.2-3.7 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 2.3-3.9 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 - 8.3-10.6 Violated in 20 structures by 5.16 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 5.84 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.8-2.6 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 2.1-4.3 2896/2.5=81, 1044=81...(10) H ARG 66 - HE2 LYS 80 far 0 60 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-3.4 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 = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.6-4.3 1049/3.4=85, 1047/2.5=81...(7) Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.9-3.4 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 2.4-3.6 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 2.3-3.6 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 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.8 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 3.4-3.6 1648/1639=75, 336/3.6=63...(9) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.7-3.2 3025/2861=77...(12) H ARG 78 - HA LYS 80 far 0 65 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: H GLN 82 + HA LYS 80 OK 98 99 100 99 3.7-3.8 335/3.6=83, 347/2903=64...(7) H GLU 85 + HA LYS 80 OK 84 90 100 92 4.5-5.3 355/2904=54, 5.0/2861=53...(5) 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 3 assignments used, quality = 0.95: HA GLU 81 + HG2 GLU 81 OK 95 96 100 100 3.2-3.8 294=74, 2907/1.8=67...(14) HA GLU 81 - HG2 GLU 85 poor 16 58 100 27 2.0-3.1 2916/1085=15, 294=14 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 9.8-11.4 Violated in 19 structures by 0.10 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.87 A increased from 3.44 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 3.6-3.7 1375=96, 2906/1.8=69...(14) Violated in 0 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.80 A increased from 3.58 A): 2 out of 6 assignments used, quality = 0.98: H GLN 82 + HG2 GLU 81 OK 97 100 100 97 2.6-4.1 2914/1.8=64, 1062/3.0=55...(7) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 2.3-3.6 1085=85, 3037/1.8=65...(7) H GLN 82 - HG2 GLU 85 far 0 65 0 - 4.9-6.2 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.0-6.6 H GLU 114 - HG2 GLU 85 far 0 41 0 - 7.2-8.9 H GLU 114 - HG2 GLU 81 far 0 73 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.1-4.4 1052=98, 1051/1.8=88...(10) H GLU 81 - HG2 GLU 85 far 2 65 3 - 4.7-5.8 Violated in 1 structures by 0.01 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 = 0.99: H GLN 82 + HG3 GLU 81 OK 99 100 100 100 2.5-3.8 1058=80, 1062/3.0=65...(7) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.6-6.4 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 3.4-3.4 3.6=100 H GLU 85 + HA GLU 81 OK 65 97 100 66 2.5-3.1 355/2917=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 4.4-4.8 337/3.0=58, 353/2918=54 Violated in 1 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 4.8-5.0 338/3.6=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 6 assignments used, quality = 0.96: H GLN 82 + HB3 GLU 81 OK 95 100 100 95 3.6-3.9 4.5=62, 335/2920=53...(4) H GLU 114 + HB3 GLU 113 OK 28 28 100 98 3.2-3.5 2922/1.8=81, 4.6=60...(5) H GLU 85 - HB3 GLU 81 far 0 85 0 - 4.7-5.4 H LEU 118 - HB3 GLU 113 far 0 33 0 - 8.0-8.3 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.7-10.4 H GLU 114 - HB3 GLU 81 far 0 73 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.1-3.5 1050/1.8=91, 3.9=89...(9) Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.8-3.2 3.9=88, 2920/1.8=74...(9) Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.38: H GLU 114 + HB2 GLU 113 OK 38 42 100 92 2.5-2.6 4.6=50, 3826/1.8=43...(5) H GLN 82 - HB2 GLU 81 far 0 100 0 - 4.3-4.4 H GLU 85 - HB2 GLU 81 far 0 85 0 - 4.8-5.4 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.6-8.8 H GLU 85 - HB2 GLU 113 far 0 50 0 - 9.0-9.5 H GLU 114 - HB2 GLU 81 far 0 73 0 - 9.7-10.7 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 4.6-4.6 ~2632=65, ~2341=65...(5) Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.2-2.4 272=83, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.9-6.3 H ARG 74 - QG GLN 82 far 0 76 0 - 8.6-11.0 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 2.9-2.9 2.9=100 H GLU 85 - HA GLN 82 far 0 99 0 - 4.4-4.9 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 5.3-5.4 H ALA 43 - HA GLN 71 far 0 58 0 - 6.9-7.7 H GLU 85 - HA LEU 89 far 0 79 0 - 8.0-8.3 H ALA 42 - HA GLN 71 far 0 54 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.8-2.9 3.5=100 H GLN 82 + QG GLN 82 OK 69 76 100 91 2.6-3.7 4.3=64, 2.9/305=41...(4) H GLU 85 - QG GLN 82 far 0 100 0 - 5.7-6.6 H ALA 43 - HG3 GLN 71 far 0 93 0 - 7.8-8.5 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 - 5.4-5.8 Violated in 20 structures by 1.89 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.89: H SER 79 + QG GLN 82 OK 89 100 100 89 2.6-3.7 1031=63, 322/4.3=44...(4) 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 = 0.79: H PHE 92 + HA LEU 89 OK 79 82 100 97 3.4-3.7 4.0/1386=70, 406/3.6=61...(7) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 1.7-3.3 1782=99, 2.1/1635=67...(23) Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 5.10 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 73 + QB LEU 84 OK 95 95 100 100 3.3-5.1 3067/2.5=93, 2.1/2939=90...(18) Violated in 3 structures by 0.00 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 3.4-4.5 2997/2.5=84...(23) QD2 LEU 62 - QB LEU 84 far 0 96 0 - 6.1-6.6 Violated in 4 structures by 0.01 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.9-2.9 3115/3123=83, 1923=75...(19) ?HB3 LEU 73 - HA LEU 84 poor 17 39 95 47 4.0-5.6 1081/2.9=17...(6) QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.7-8.2 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 1.9-3.7 3133/3123=88...(18) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 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 - 7.0-7.4 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.84: HB3 ARG 78 + HG2 MET 83 OK 84 85 100 99 2.6-2.9 2953/1.8=64, 1645/3.4=53...(7) HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 9.3-10.4 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 2.8-3.0 3.4=100 HG2 ARG 78 - HG2 MET 83 far 10 100 10 - 4.2-4.6 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 5.2-6.5 QB LEU 84 - HG2 MET 83 far 0 93 0 - 6.0-7.0 QD LYS 80 - HG2 MET 83 far 0 63 0 - 7.1-9.0 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 8.5-9.6 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.19 A increased from 4.88 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 4.6-5.2 3004/2.9=95...(9) ?HB3 LEU 73 + HG2 MET 83 OK 46 95 58 83 5.3-6.1 1636/3.4=34, 2968/2.9=32...(5) QD1 LEU 87 - HG2 MET 83 far 0 100 0 - 6.0-6.7 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 3.4-4.7 2956/1.8=91, 1782/3.4=91...(28) 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 - 6.5-7.7 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 9.1-10.4 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 3.2-3.3 3.4=100 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 4.5-5.9 HG LEU 86 - HG3 MET 83 far 0 60 0 - 4.6-6.6 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 5.0-5.7 QB LEU 84 - HG3 MET 83 far 0 81 0 - 6.6-7.0 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.0-9.0 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 = 0.84: HB3 ARG 78 + HG3 MET 83 OK 84 85 100 99 4.0-4.4 2946/1.8=86, 1645/3.4=58...(6) ?HB3 LEU 73 - HG3 MET 83 lone 6 56 60 16 3.9-5.4 1645/3.4=16 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.36 A increased from 4.77 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 4.6-5.1 3004/2.9=97...(10) ?HB3 LEU 73 + HG3 MET 83 OK 84 95 100 88 3.9-5.4 1636/3.4=34, 2968/2.9=33...(7) QD1 LEU 87 + HG3 MET 83 OK 69 100 70 98 5.1-6.2 3133/2956=70...(8) 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 1.9-5.1 2.1/2956=89, 1635/3.4=76...(29) ?HB3 LEU 73 + HG3 MET 83 OK 27 39 100 68 3.9-5.4 2969/2.9=20, 1635/3.4=20...(7) HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 9.7-12.7 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 1.9-3.4 1782/3.4=81...(27) Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 2 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 - 6.6-9.4 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.3-6.9 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.4-10.6 QG GLU 90 - HB3 MET 83 far 0 97 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 5.1-7.2 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 MET 83 OK 100 100 100 100 2.9-4.9 1898/2.9=88...(7) QD2 LEU 87 + HB3 MET 83 OK 87 93 98 96 2.9-5.3 3134/2964=69...(7) 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): 2 out of 2 assignments used, quality = 0.99: ?HB3 LEU 73 + HG2 MET 83 OK 97 100 98 100 5.3-6.1 1898/1.8=96...(5) QD2 LEU 87 + HG2 MET 83 OK 81 93 100 86 4.8-5.9 3134/2949=65...(5) Violated in 0 structures by 0.00 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.7-3.4 3004/1.8=95, 3025/4.5=55...(12) ?HB3 LEU 73 + HB3 MET 83 OK 75 95 98 81 2.9-4.9 2968/1.8=31, 1636/4.2=30...(6) QD1 LEU 87 + HB3 MET 83 OK 65 100 70 94 4.0-5.6 3133/2964=48...(9) Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.8-4.6 2.1/2964=75, 1924/3.0=61...(26) ?HB3 LEU 73 + HB3 MET 83 OK 25 39 100 64 2.9-4.9 2969/1.8=20, 1635/4.2=18...(7) 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 1.7-4.1 1784/3.0=77, 2970/1.8=70...(24) 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 - 6.8-9.1 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.2-6.7 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.5-3.1 3004=85, 3025/1078=72...(13) ?HB3 LEU 73 + HB2 MET 83 OK 78 95 100 81 3.0-4.2 1636/2977=33...(6) QD1 LEU 87 + HB2 MET 83 OK 53 100 55 96 3.9-5.3 3133/2970=47...(9) 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 3 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.8-4.5 2.1/2970=78, 2963/1.8=71...(27) ?HB3 LEU 73 + HB2 MET 83 OK 27 39 100 70 3.0-4.2 2963/1.8=20...(7) HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.9-3.4 2964/1.8=85, 2973/3.0=83...(25) 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 2.4-2.5 3.9=80, 2981/3.0=43...(12) QB GLU 85 - HA MET 83 far 0 65 0 - 5.3-5.6 QG GLU 90 - HA MET 83 far 0 97 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.91 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 2.8-4.7 1924=99, 2.1/2973=93...(19) Violated in 0 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 2.7-3.8 1784=93, 3068/3062=56...(19) 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 1.96 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.84 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 86 + HA MET 83 OK 95 98 100 97 1.8-4.6 2.1/3062=87, 1098/382=61...(4) QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.8-7.2 QG1 VAL 77 - HA MET 83 far 0 100 0 - 8.1-9.7 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.92 A increased from 3.48 A): 3 out of 5 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 4.1-4.1 1640=79, 2977/3.0=63...(10) HB2 LEU 86 + HA MET 83 OK 83 96 100 87 2.7-3.8 3055/3062=58, 4.0/382=45 HG LEU 86 + HA MET 83 OK 39 60 70 92 3.3-5.0 2.1/3062=69, 2.1/2975=49...(5) QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.6 HG2 ARG 78 - HA MET 83 far 0 99 0 - 6.9-7.3 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 = 0.98: QE MET 83 + HB2 MET 83 OK 98 100 100 98 1.8-2.1 4.2=65, 1640/3.0=46...(11) QB LEU 84 - HB2 MET 83 far 2 81 3 - 4.2-4.9 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 4.6-6.7 HG LEU 86 - HB2 MET 83 far 0 60 0 - 4.7-7.9 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.9-6.9 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.9-8.1 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 3.6-3.6 3.5=100 H ARG 78 - HA MET 83 far 0 85 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.91 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 4.6-4.9 1078/2.9=91, 3.5/2971=81...(14) H ARG 78 - HG3 MET 83 far 0 85 0 - 5.9-6.4 Violated in 1 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 3.6-4.2 1068/1.8=94, 3.0/2971=77...(13) Violated in 0 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.50 A increased from 5.38 A): 1 out of 2 assignments used, quality = 0.91: H GLN 82 + HG2 MET 83 OK 91 92 100 99 4.7-5.6 347/1068=95, 1646/3.4=71...(4) H GLU 85 - HG2 MET 83 far 0 99 0 - 6.5-7.0 Violated in 3 structures by 0.01 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + HG2 MET 83 OK 97 97 100 100 4.2-4.8 1078/2.9=86, 348/1068=76...(10) H ARG 78 + HG2 MET 83 OK 93 97 100 96 4.9-5.1 1022=70, 4.1/2946=61...(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 2.4-3.3 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 2.5-3.1 1078/1.8=91, 4.5=81...(14) H ARG 78 - HB3 MET 83 far 0 97 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.6 4.1=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 2.3-2.9 1078=95, 2985/1.8=75...(14) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.83 A increased from 4.54 A): 2 out of 3 assignments used, quality = 0.99: HA LYS 80 + HB3 MET 83 OK 97 100 100 97 3.1-5.0 1639/4.2=67, 2903/4.1=53...(6) HA LEU 84 + HB3 MET 83 OK 71 71 100 100 3.9-4.9 2.9/2985=77, ~1078=63...(13) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.6-8.5 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 = 0.99: HA LYS 80 + HB2 MET 83 OK 98 100 100 98 3.0-4.7 1639/2977=69...(7) HA LEU 84 + HB2 MET 83 OK 70 71 100 99 3.7-4.6 2.9/1078=79, 3.8/3004=59...(10) HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.5-8.1 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 5 100 5 - 3.4-5.0 ?HB3 LEU 73 - HG LEU 84 far 2 95 3 - 3.5-6.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 4.62 A increased from 3.89 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 84 OK 100 100 100 100 2.3-4.7 2997/2.1=87, 2939/321=75...(13) ?HB3 LEU 73 - HG LEU 84 poor 13 39 95 35 3.5-6.5 1081/3022=16...(3) QD2 LEU 62 - HG LEU 84 far 0 99 0 - 8.0-9.6 Violated in 2 structures by 0.00 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 2 out of 9 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.2-2.5 2.5=100 QE MET 83 + QD1 LEU 84 OK 84 93 100 90 2.5-2.7 1636=50, 1635/2997=23...(15) HG2 ARG 70 - QD1 LEU 84 far 14 92 15 - 2.6-3.7 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 4.1-5.5 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.3-7.2 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.2-7.9 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 8.3-9.1 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 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 - 4.9-5.4 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.1-7.9 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 5.7-6.2 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.2-8.7 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.3-9.4 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 = 0.93: HA ARG 70 + QD1 LEU 84 OK 93 98 100 95 1.8-2.3 2.5/2573=44...(12) Violated in 0 structures by 0.00 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 73 + QD1 LEU 84 OK 91 100 98 94 1.6-2.9 2.1/3067=41, 1918=35...(16) ?HB3 LEU 73 - QD1 LEU 84 poor 13 39 95 36 2.3-4.7 1777/3067=11...(8) QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.7-8.3 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 8.1-10.5 Violated in 4 structures by 0.02 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 4.44 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.91: QG1 VAL 88 + QB LEU 84 OK 91 95 100 96 4.0-4.2 2.1/3001=79...(5) ?HB3 LEU 73 - QB LEU 84 far 12 100 13 - 5.0-6.9 QD2 LEU 86 - QB LEU 84 far 2 100 3 - 4.8-6.6 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 8.4-8.8 Violated in 0 structures by 0.00 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 - 5.0-5.9 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.5-6.1 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 7.4-7.8 Violated in 20 structures by 1.18 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.86 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.76: HB2 MET 83 + QB LEU 84 OK 76 76 100 100 4.2-4.9 3004/2.5=95...(15) HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.8-6.4 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 7.6-8.9 Violated in 2 structures by 0.01 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.66: HB VAL 88 + QB LEU 84 OK 66 71 100 93 3.9-4.1 2.1/2998=65, 4.0/3015=36...(6) HB2 LEU 87 - QB LEU 84 far 0 81 0 - 6.8-7.5 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.79: HB2 CYS 69 + QD1 LEU 84 OK 79 97 98 84 3.0-4.0 3005/2.5=34, 4.6/990=29...(7) HG2 MET 83 - QD1 LEU 84 far 0 100 0 - 4.6-5.2 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.8-9.5 HB3 PHE 50 - QD1 LEU 84 far 0 73 0 - 9.9-11.0 Violated in 3 structures by 0.06 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 - 7.2-8.1 HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 7.4-8.3 Violated in 20 structures by 3.16 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.81: HB2 MET 83 + QD1 LEU 84 OK 81 85 100 95 2.5-3.1 1078/3025=47...(12) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 6.0-7.2 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 8.6-9.3 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.68: HB2 CYS 69 + QB LEU 84 OK 68 73 100 93 3.6-4.8 3002/2.5=83, ~2560=33...(5) HG2 MET 83 - QB LEU 84 far 0 87 0 - 6.0-7.0 Violated in 1 structures by 0.01 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 4.04 A increased from 3.59 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + QD1 LEU 84 OK 100 100 100 100 3.1-4.0 2683=86, 2.9/2697=60...(12) HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.7-6.9 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.44 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 75 + QD1 LEU 84 OK 99 99 100 100 3.9-4.4 2695=95, 2.2/2697=80...(6) Violated in 0 structures by 0.00 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 67 - QB LEU 84 far 0 93 0 - 5.4-6.0 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.5-6.6 HA GLU 76 - QB LEU 84 far 0 100 0 - 9.7-10.7 Violated in 20 structures by 1.23 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.35 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 4.1-4.2 358/1087=69, 383/2.5=67...(9) HZ PHE 47 - QB LEU 84 far 0 90 0 - 5.5-6.2 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 5.15 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 4.7-5.1 3017/2.5=84...(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 2.1-2.2 1087=93, 354/1079=68...(11) H GLN 82 - QB LEU 84 far 0 73 0 - 4.4-5.1 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.9-9.5 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 2.2-2.8 1079=99, 3025/2.5=56...(17) H ARG 78 - QB LEU 84 far 0 68 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.97 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.2-4.8 353/1079=93, 1074/2.5=74...(7) Violated in 0 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 4.1-4.5 3020/2.5=77...(9) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.97: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.7-3.9 383=86, 358/3.5=84...(11) HZ PHE 47 + HA LEU 84 OK 54 73 95 78 5.2-5.6 3099/3128=57...(3) HD1 TRP 72 - HA LEU 84 far 0 65 0 - 8.3-9.0 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 3.5-3.8 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 3.6-3.6 3.5=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.5-6.6 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 - 9.7-10.0 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 3.7-3.9 1123/3123=75...(11) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.92 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 100 3.5-4.9 1087/2.5=95, 3024/2.1=87...(6) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.78 A increased from 3.56 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 100 1.9-3.8 1079/321=85, 3025/2.1=79...(9) H ARG 78 - HG LEU 84 far 0 68 0 - 7.7-10.1 Violated in 2 structures by 0.00 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.14 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 4.7-5.1 3009/2.5=84, 358/3024=73...(6) HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.2-7.1 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.33 A increased from 4.08 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.9-4.3 1087/2.5=87, 354/3025=74...(8) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.5-8.3 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.3-10.4 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 1.8-2.4 1080=75, 1079/2.5=72...(19) H ARG 78 - QD1 LEU 84 far 0 68 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.82: H ARG 74 + QD1 LEU 84 OK 62 63 100 99 3.3-3.8 4.9/3067=45, 4.9/2997=44...(14) H GLN 71 + QD1 LEU 84 OK 53 93 58 99 4.4-5.2 3.5/2996=69, 4.0/2573=53...(8) Violated in 0 structures by 0.00 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 84 far 0 87 0 - 6.0-7.0 H LEU 65 - QD1 LEU 84 far 0 60 0 - 8.0-9.1 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 8.1-11.0 Violated in 20 structures by 1.54 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 - 6.0-7.2 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 8.5-9.8 Violated in 20 structures by 2.20 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 84 - HG2 GLU 85 far 0 58 0 - 5.2-7.0 QD1 LEU 87 - HG2 GLU 85 far 0 58 0 - 5.5-6.8 QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 6.1-7.5 QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 6.7-7.9 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 7.4-9.4 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 8.1-9.8 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 9.4-12.2 Violated in 20 structures by 0.73 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.92: QG1 VAL 88 + HG3 GLU 85 OK 92 98 100 93 3.4-4.2 3031/1.8=60, 3032/325=59...(5) QD2 LEU 86 - HG3 GLU 85 far 0 68 0 - 7.3-8.1 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 8.1-9.5 Violated in 1 structures by 0.01 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.63 A increased from 4.35 A): 1 out of 6 assignments used, quality = 0.97: QG1 VAL 88 + HG2 GLU 85 OK 97 98 100 99 4.1-5.1 3030/1.8=91, 3032/326=73...(4) QD2 LEU 86 - HG2 GLU 85 far 0 68 0 - 6.8-8.2 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 7.5-9.4 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 8.8-11.2 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 9.5-10.7 Violated in 1 structures by 0.02 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.89: QG1 VAL 88 + HA GLU 85 OK 89 90 100 98 2.9-3.2 2.1/3151=72, 3030/325=48...(7) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.87 A increased from 4.59 A): 1 out of 3 assignments used, quality = 0.90: QG1 VAL 88 + QB GLU 85 OK 90 90 100 100 4.4-4.8 3032/2.5=90, 3030/2.5=85...(7) QD1 LEU 93 - QB GLU 85 far 0 96 0 - 7.9-8.8 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 14 52 95 28 2.6-6.4 344/5.0=21, 342/3040=8 HA SER 79 - HG2 GLU 81 poor 12 52 78 29 4.7-7.8 344/5.0=20, 342/3040=10 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 7.7-9.4 HA SER 79 - HG2 GLU 85 far 0 89 0 - 8.8-10.0 Violated in 1 structures by 0.06 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 5.38 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - HG3 GLU 85 far 0 100 0 - 6.8-8.3 Violated in 20 structures by 2.90 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 4.15 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 3.5-4.2 2.9/325=77, 1085/1.8=71...(6) H GLU 114 - HG3 GLU 85 far 0 76 0 - 6.2-7.2 H GLN 82 - HG3 GLU 85 far 0 100 0 - 6.5-7.3 Violated in 2 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - HG2 GLU 85 far 0 99 0 - 8.3-9.9 Violated in 20 structures by 4.30 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.80 A increased from 3.57 A): 2 out of 4 assignments used, quality = 0.98: H GLU 85 + HG2 GLU 85 OK 95 96 100 99 2.3-3.6 1085=75, 2.9/326=67...(7) H GLN 82 + HG2 GLU 81 OK 56 60 100 94 2.6-4.1 2914/1.8=62, 1062/3.0=53...(7) H GLN 82 - HG2 GLU 85 far 0 97 0 - 4.9-6.2 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.0-6.6 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 - 6.9-7.9 Violated in 20 structures by 3.22 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.4 3.5=100 H GLN 82 - QB GLU 85 lone 0 100 88 0 4.0-4.6 H GLU 114 - QB GLU 85 far 0 90 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 2 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 far 2 100 3 - 5.3-6.2 H GLY 110 - QB GLU 85 far 0 99 0 - 8.8-9.8 Violated in 20 structures by 1.01 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.8 2.9=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.6-6.9 H GLU 114 - HA GLU 85 far 0 76 0 - 8.0-8.4 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 3.3-3.5 372=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 2.4-3.0 3.0=100 HB3 LEU 89 - HA LEU 86 far 0 100 0 - 5.1-5.4 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.1-2.5 3.2=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 4 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.0-3.2 3.2=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.0-7.6 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.7-9.3 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 8 assignments used, quality = 0.00: QD1 LEU 87 - QD2 LEU 86 far 2 99 3 - 2.7-3.6 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 4.0-6.5 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.9-7.2 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 7.3-9.2 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 8.6-9.6 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 8.7-10.9 QD1 LEU 65 - QD2 LEU 122 far 0 75 0 - 10.0-12.2 Violated in 20 structures by 1.01 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 44 54 100 81 2.3-3.2 3555=23, 2.5/4008=21...(15) HG LEU 87 - QD2 LEU 86 far 5 100 5 - 1.9-4.3 HG2 ARG 123 - QD2 LEU 122 far 2 72 3 - 3.2-6.6 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 3.9-7.1 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 5.4-8.0 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 6.0-8.0 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 7.7-8.5 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 8.0-8.3 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 8.7-8.9 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.0-3.2 3.2=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.2-6.6 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.9-10.5 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 8.2-8.6 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.9-10.9 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 8 assignments used, quality = 0.60: HB2 LEU 87 + QD2 LEU 86 OK 60 78 100 76 2.0-3.8 1110/1105=40, 352/2.1=20...(7) QB GLN 107 - QD2 LEU 122 far 10 76 13 - 4.2-6.7 HB2 PRO 126 - QD2 LEU 122 lone 0 76 98 0 1.8-3.9 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 4.8-8.1 QG GLU 125 - QD2 LEU 122 far 0 78 0 - 5.4-7.4 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 6.0-6.2 QB GLN 107 - QD2 LEU 422 far 0 76 0 - 9.1-21.7 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 9.6-14.5 Violated in 1 structures by 0.01 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 2.1-2.5 3.2=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 7.4-8.2 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 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 2 100 3 - 3.3-5.3 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.1-8.0 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 8.6-10.0 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 9.0-10.4 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 9.5-10.0 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 9.6-11.0 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 = 0.93: HB2 LEU 86 + QD1 LEU 86 OK 93 99 100 94 2.1-2.5 3.2=75, 4.0/3080=22...(10) QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.4-5.6 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.6-6.7 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.8-7.8 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 8.4-10.6 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 8.6-10.0 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 9.6-11.0 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 3 assignments used, quality = 0.93: HG3 MET 83 + QD1 LEU 86 OK 93 99 100 93 2.4-3.8 1.8/3058=65, 3.9/3062=56...(4) QG GLU 90 - QD1 LEU 86 far 0 89 0 - 6.0-7.6 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 9.9-11.1 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 3 assignments used, quality = 0.00: HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.3-7.5 HG3 GLU 85 - QD1 LEU 86 far 0 100 0 - 7.8-8.5 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 9.9-12.8 Violated in 20 structures by 2.78 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.70: HG2 MET 83 + QD1 LEU 86 OK 70 73 98 98 3.5-4.6 1.8/3056=88, 3.9/3062=67 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 5.4-6.8 HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 6.6-8.0 Violated in 1 structures by 0.00 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 78 - QD1 LEU 86 far 0 83 0 - 5.1-5.9 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 7.9-9.1 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 8.5-9.7 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 8.5-9.6 Violated in 20 structures by 1.39 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 78 - QD1 LEU 86 far 0 68 0 - 4.8-5.7 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 7.1-8.6 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 9.4-11.0 Violated in 20 structures by 1.13 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 - 5.4-6.9 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 = 0.85: HA MET 83 + QD1 LEU 86 OK 85 90 100 94 1.9-2.9 1784/3068=48...(7) 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 - 5.5-6.1 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.8-6.3 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.0-10.1 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 5 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 2 97 3 - 3.7-6.3 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.3-8.0 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.9-9.3 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.77: QD2 LEU 73 + HB3 LEU 86 OK 77 83 100 93 3.1-4.5 3068/3.2=58...(6) Violated in 4 structures by 0.03 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 5.24 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 3.0-5.3 3068/2.1=100...(11) Violated in 2 structures by 0.01 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 84 OK 99 100 100 100 1.7-3.5 2.1/2997=73...(19) Violated in 3 structures by 0.01 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 3.17 A increased from 2.98 A): 1 out of 1 assignment used, quality = 0.91: QD2 LEU 73 + QD1 LEU 86 OK 91 100 100 91 1.9-3.2 1784/3062=31...(11) Violated in 0 structures by 0.00 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 - 7.2-7.6 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-2.5 4.0=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.7-8.2 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 9.5-11.0 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 5 97 5 - 5.4-7.3 HZ2 TRP 72 - HB3 LEU 86 far 0 78 0 - 5.8-7.4 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 6.6-8.1 Violated in 20 structures by 1.10 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.4-3.5 4.0=98, 1096/1.8=80...(14) HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.6-8.5 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 9.5-11.8 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 6 85 8 - 5.4-7.7 HZ2 TRP 72 - HB2 LEU 86 far 0 93 0 - 5.8-7.7 QE PHE 47 - HB2 LEU 86 far 0 97 0 - 6.6-8.4 Violated in 18 structures by 1.19 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.70: H LEU 86 + HG LEU 86 OK 70 100 70 100 3.0-4.5 1096/3.0=52, 1099/2.1=51...(17) HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.8-8.8 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 9.0-11.8 Violated in 5 structures by 0.24 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.74 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 1.7-4.5 1105/2.1=88, 359/3075=81...(15) 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 3.2-4.1 1098=98, 3075/2.1=88...(12) HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 5.5-5.8 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 6.7-8.7 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 4 out of 6 assignments used, quality = 0.95: HH2 TRP 72 + QD2 LEU 86 OK 72 85 100 85 3.8-4.2 2.5/193=53, ~194=34...(4) HZ2 TRP 72 + QD2 LEU 86 OK 64 93 78 89 3.8-4.7 193=60, 194/2.1=50...(5) H ARG 103 + QD2 LEU 122 OK 31 54 65 87 3.6-5.0 3994/2.1=47...(9) H ILE 100 + QD2 LEU 122 OK 22 63 65 53 4.2-7.2 ~4005=38, 3.0/425=12...(4) QE PHE 47 - QD2 LEU 86 far 0 97 0 - 5.0-5.4 H GLU 67 - QD2 LEU 86 far 0 98 0 - 9.9-11.3 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 4 78 5 - 4.0-5.2 H LEU 73 - QD2 LEU 86 far 0 97 0 - 5.9-8.2 H ARG 108 - QD2 LEU 122 far 0 68 0 - 6.8-9.4 H ARG 78 - QD2 LEU 86 far 0 73 0 - 7.8-10.7 Violated in 20 structures by 1.02 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 4.21 A increased from 3.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.7-4.2 1099=97, 3075/2.1=86...(14) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 6.7-7.8 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 7.0-8.3 Violated in 0 structures by 0.00 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 = 0.98: HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 3.9-4.7 193/2.1=80, 198/3068=78...(7) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 6.2-7.2 H TRP 72 - QD1 LEU 86 far 0 97 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.4-4.2 1105/2.1=92, 3076/2.1=79...(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 2.2-3.7 1108=100, 3084/1.8=84...(10) Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.2-4.0 1108/1.8=80, 4.6=77...(8) Violated in 0 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 - 7.0-7.1 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.7-7.9 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 8.4-8.9 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 - 7.4-7.7 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 - 5.3-5.8 Violated in 20 structures by 1.16 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 = 0.87: H LEU 89 + HA LEU 86 OK 87 97 100 90 4.5-4.7 366/3.6=59, 4.0/1888=48...(4) H GLY 127 - HA ARG 103 far 0 34 0 - 6.3-9.1 H GLN 101 - HA ARG 103 far 0 47 0 - 6.8-6.8 H SER 79 - HA LEU 86 far 0 78 0 - 9.7-10.1 Violated in 1 structures by 0.00 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.78: HZ3 TRP 72 + QD2 LEU 87 OK 78 78 100 100 3.4-3.8 2.4/204=75, 215=69...(11) HE3 TRP 72 - QD2 LEU 87 far 0 99 0 - 4.4-5.0 Violated in 1 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 1.7-2.5 204=100, 205/2.1=51...(12) QE PHE 47 - QD2 LEU 87 far 2 65 3 - 3.9-4.4 H GLU 67 - QD2 LEU 87 far 0 99 0 - 8.8-9.7 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 1.8-3.1 1106=89, 1104/2.1=68...(13) 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 1 assignment used, quality = 0.51: H GLU 90 + QD2 LEU 87 OK 51 100 55 93 5.7-6.2 407/847=81, 405/3093=63 Violated in 20 structures by 0.54 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 3.6-4.4 1123/2.1=81, 3.5/847=68...(11) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.69 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.57: HE3 TRP 72 + QD1 LEU 87 OK 57 57 100 99 3.5-4.7 2.5/216=63, 4.3/205=61...(11) Violated in 0 structures by 0.00 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 2.1-3.9 205=97, 204/2.1=92...(15) QE PHE 47 + QD1 LEU 87 OK 84 85 100 99 2.4-3.3 ~296=48, ~3099=47...(19) HZ2 TRP 72 + QD1 LEU 87 OK 28 76 38 100 3.1-5.2 2.5/205=77, 192/2.1=64...(11) H GLU 67 - QD1 LEU 87 far 0 100 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.2-3.0 1104=99, 1106/2.1=73...(14) H ARG 46 - QD1 LEU 87 far 0 60 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.89: H LEU 84 + QD1 LEU 87 OK 89 89 100 100 3.8-4.6 2.9/3123=87, 3.4/3117=79...(12) H CYS 49 - QD1 LEU 87 far 0 100 0 - 7.7-9.1 H ARG 78 - QD1 LEU 87 far 0 100 0 - 9.3-10.1 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 1.6-2.9 1123=97, 3093/2.1=79...(18) 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 = 0.92: HZ PHE 47 + HG LEU 87 OK 92 92 100 100 3.6-4.4 296=91, 3105/3.0=53...(9) H LEU 86 - HG LEU 87 far 5 100 5 - 3.7-5.9 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.9-8.6 Violated in 1 structures by 0.01 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.5-3.6 1104/2.1=77, 1106/2.1=72...(10) H ARG 46 - HG LEU 87 far 0 60 0 - 9.6-12.3 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 2.9-4.3 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 2.4-3.2 3105/1.8=82, 3099/3.0=77...(9) H LEU 86 - HB3 LEU 87 far 0 100 0 - 5.8-6.3 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 8.5-9.3 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 3.1-3.9 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 99 2.7-4.7 3103/1.8=74, 3099/3.0=72...(8) H LEU 86 - HB2 LEU 87 far 0 96 0 - 5.6-6.2 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 8.4-9.2 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 3.1-3.5 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 3.6-4.3 1119/1.8=84, 4.7=81...(10) Violated in 2 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 3.2-3.6 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 ?HB3 LEU 73 - QD2 LEU 87 far 2 95 3 - 2.9-4.8 QD1 LEU 84 - QD2 LEU 87 far 0 100 0 - 3.6-4.9 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 7.0-8.3 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 7.4-9.8 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.7-2.8 3115/2.1=68, 2.1/3134=57...(18) ?HB3 LEU 73 - QD2 LEU 87 far 2 39 5 - 2.9-4.8 HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 6.0-8.0 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 7.9-8.4 Violated in 1 structures by 0.02 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 63 100 70 90 1.3-3.9 3.0/3114=47...(12) HG LEU 84 - QD2 LEU 87 far 0 92 0 - 4.9-6.2 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 6.7-7.8 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 8.6-9.4 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 8.8-9.8 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 10.0-11.4 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 2.0-2.1 3.2=100 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 86 - QD2 LEU 87 poor 19 98 30 64 1.6-4.2 3084/1106=27...(6) ?HB3 LEU 73 - QD2 LEU 87 far 1 28 5 - 2.9-4.8 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.2-5.2 QB LEU 84 - QD2 LEU 87 far 0 100 0 - 4.5-5.4 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 6.7-7.8 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 7.3-9.0 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.0-9.3 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 8.2-9.0 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 8.4-10.3 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 9.8-10.8 Violated in 17 structures by 0.21 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + QD1 LEU 87 OK 98 99 100 99 1.6-3.0 3110/2.1=56, 2.1/3133=41...(22) QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.8-6.7 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 5.9-8.8 Violated in 1 structures by 0.01 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 far 0 63 0 - 4.6-7.2 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.51 A increased from 3.12 A): 1 out of 11 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 99 100 100 99 3.2-3.8 2.5/3123=63, 322=47...(15) HB2 LEU 86 - QD1 LEU 87 poor 20 98 20 - 2.7-5.7 ?HB3 LEU 73 - QD1 LEU 87 far 2 28 8 - 4.1-4.9 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.8-5.3 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 6.1-7.5 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 6.7-7.6 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 7.3-8.6 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 7.4-8.5 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.9-9.1 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 9.4-10.3 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 9.4-11.2 Violated in 3 structures by 0.02 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 2 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 86 + QD1 LEU 87 OK 58 100 70 82 2.3-5.2 3111/2.1=25...(11) HG LEU 84 - QD1 LEU 87 far 5 92 5 - 3.4-5.0 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 6.1-7.5 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 6.7-7.9 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.6-3.2 3.2=100 HB VAL 88 + QD1 LEU 87 OK 70 97 95 76 3.3-4.8 1117/1123=45...(5) Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.8-2.2 2.5/3117=57, 318=50...(12) HA LEU 62 - QD1 LEU 87 far 0 81 0 - 7.0-7.9 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 7.8-9.6 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 9.0-9.8 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.9-10.8 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 4 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 2.9-3.9 3123/2.1=86, 3128/2.1=60...(13) HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.4-9.5 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 9.6-10.3 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 9.9-10.7 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 4 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 1.8-3.8 3115/2.1=99, 3110/2.1=97...(16) ?HB3 LEU 73 - HG LEU 87 far 3 39 8 - 4.7-6.0 HB3 ARG 44 - HG LEU 87 far 0 81 0 - 6.0-9.1 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 8.3-9.1 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 - 4.9-5.4 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 7.0-8.5 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 8.1-10.5 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 8.5-9.6 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 - 6.6-9.6 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 3.0-4.4 3123/2.1=93, 3124/2.1=82...(12) HA LYS 80 - HG LEU 87 far 0 73 0 - 8.1-9.2 HA LEU 45 - HG LEU 87 far 0 100 0 - 8.9-11.4 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 2 assignments used, quality = 0.00: HG LEU 89 - HB2 LEU 87 far 0 97 0 - 8.2-9.7 Violated in 20 structures by 3.71 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HB2 LEU 87 OK 97 100 98 100 3.9-4.8 3115/3.2=96, 3110/3.2=94...(12) HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 7.1-9.5 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 8.3-9.4 Violated in 1 structures by 0.04 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 84 - HB2 LEU 87 far 0 97 0 - 5.5-6.1 HA ARG 66 - HB2 LEU 87 far 0 65 0 - 7.2-8.8 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 9.1-10.3 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 9.4-10.5 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 9.6-11.5 Violated in 20 structures by 1.26 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.9-3.6 3134/2.1=94, 3133/2.1=89...(14) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.8-3.4 2.1/3115=88, 3134/2.1=78...(22) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.6-1.8 2.1/3110=73, 3133/2.1=57...(19) 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 9 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 - 6.0-6.2 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 6.2-7.1 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 6.3-7.2 QD2 LEU 118 - HB2 PRO 426 far 0 92 0 - 7.2-38.9 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 7.5-8.2 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.6-8.1 QD1 LEU 118 - HB2 PRO 426 far 0 68 0 - 9.0-38.3 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.0 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.5-7.9 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 5 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.0 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.8-5.6 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.7-8.1 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 5.50 A increased from 4.43 A): 1 out of 5 assignments used, quality = 0.80: QB LEU 84 + HA VAL 88 OK 80 81 100 99 5.1-5.4 3001/3.0=72, 2998/3.2=68...(7) HB2 LEU 62 - HA VAL 88 far 0 87 0 - 6.1-7.0 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.0-8.5 HG LEU 89 - HA VAL 88 far 0 100 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 1 out of 5 assignments used, quality = 0.63: HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 4.2-4.5 ~3794=50, 3796/3.2=47...(14) QB ARG 66 - HA VAL 88 far 0 85 0 - 5.4-5.8 QB ALA 61 - HA VAL 88 far 0 95 0 - 6.9-7.5 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 9.6-11.7 HG LEU 96 - HA VAL 88 far 0 99 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 99 2.3-4.4 319/95=66, 291/88=62...(9) Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HA VAL 88 OK 97 97 100 100 4.3-4.8 2262/3.2=90...(10) QD1 LEU 73 + HA VAL 88 OK 39 90 48 90 5.3-6.7 1124/2.9=62, 1103/376=43...(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 2 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG2 VAL 88 far 0 100 0 - 4.4-5.5 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 6.0-7.0 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 9.6-10.4 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 7 assignments used, quality = 0.99: QG ARG 66 + QG2 VAL 88 OK 99 99 100 100 4.0-4.3 2411=98, 2.1/2425=87...(12) HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 6.3-8.1 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.8-8.6 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 7.3-7.7 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.5-7.8 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 8.6-9.0 Violated in 1 structures by 0.00 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 5 assignments used, quality = 0.94: QB ARG 66 + QG2 VAL 88 OK 94 95 100 99 2.7-2.9 2425=57, 2.5/2429=52...(13) HG LEU 84 - QG2 VAL 88 poor 13 60 40 55 3.4-4.7 ~3001=23, ~2998=21...(5) HG3 PRO 112 - QG2 VAL 88 far 0 68 0 - 4.6-4.8 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 5.2-5.6 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.5-7.3 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 1 out of 10 assignments used, quality = 0.66: HB2 LEU 65 + QG1 VAL 88 OK 66 78 100 84 2.3-2.8 1.8/2364=46, 2365=35...(8) QB GLU 76 - QG1 VAL 77 far 0 77 0 - 3.8-5.7 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.8-8.6 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.7-7.0 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 7.4-7.9 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 7.4-8.3 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.7-9.2 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.9-9.1 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 9.7-10.6 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.59 A increased from 3.19 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + QG1 VAL 88 OK 100 100 100 100 3.0-3.5 2426=80, 3145/2.1=66...(14) HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 5.5-5.7 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 7.1-9.1 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.8-8.0 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 8.1-10.2 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.24 A increased from 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 100 100 100 100 3.9-4.3 2262/2.1=93, ~2270=47...(9) QD1 LEU 73 + QG2 VAL 88 OK 69 99 98 72 3.6-4.3 1124/1121=44...(5) HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.76 A increased from 3.54 A): 1 out of 1 assignment used, quality = 0.99: HG2 PRO 112 + QG2 VAL 88 OK 99 100 100 99 3.5-3.7 3789/2.1=57, ~3777=47...(11) Violated in 0 structures by 0.00 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.78 A increased from 4.03 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 66 + QG2 VAL 88 OK 96 96 100 100 4.3-4.7 2.5/2411=82, 3.3/2425=78...(10) HA CYS 69 + QG2 VAL 88 OK 91 92 100 99 5.1-5.2 3.0/2557=74, 3.0/2561=56...(6) HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.7-6.1 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.94: HA GLU 85 + QG2 VAL 88 OK 94 100 100 94 2.6-2.9 3032/2.1=66...(5) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 6.2-6.7 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.7-6.9 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.5-9.9 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 6 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 lone 3 89 30 10 4.0-7.6 3704/1.8=10 H VAL 104 - HB2 PRO 126 far 0 80 0 - 6.2-7.1 H GLY 121 - HB2 PRO 126 far 0 80 0 - 6.9-8.3 H ARG 70 - HB VAL 88 far 0 96 0 - 7.7-8.0 H GLY 128 - HB2 PRO 426 far 0 89 0 - 8.5-73.6 H ALA 115 - HB VAL 88 far 0 100 0 - 8.7-9.2 Violated in 16 structures by 0.67 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.8-2.0 88=91, 2.2/95=67...(11) H LEU 86 - HA VAL 88 far 0 100 0 - 6.1-6.4 Violated in 0 structures by 0.00 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.4-2.7 95=96, 2.2/88=85...(16) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 6.7-7.1 H GLU 67 - HA VAL 88 far 0 87 0 - 7.1-7.5 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 8.9-9.3 H TRP 72 - HA VAL 88 far 0 73 0 - 9.7-10.0 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 1 assignment used, quality = 0.98: H GLN 91 + HA VAL 88 OK 98 99 100 99 3.5-3.7 1159/3.2=66, 85/88=65...(7) 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 - 6.9-7.3 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 = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 3.4-3.9 1169/3.2=70, 413/3155=63...(7) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 2.7-2.9 4.4=100 H LEU 68 - HB VAL 88 far 0 90 0 - 8.3-8.6 H ALA 116 - HB VAL 88 far 0 76 0 - 9.2-9.7 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 2.3-2.6 4.0=93, 3161/2.1=82...(10) 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 2.1-2.4 1121=92, 1117/2.1=64...(12) 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 2.6-3.1 944=97, 945/2.1=74...(12) 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 3 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 4.0-4.0 4.2=100 H LEU 68 - QG2 VAL 88 far 0 73 0 - 4.9-5.1 H SER 79 - QG2 VAL 88 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.4-2.8 316=96, 2.2/294=70...(17) H GLU 67 + QG2 VAL 88 OK 36 97 38 98 4.4-4.7 3.5/2429=62, 209/944=55...(8) HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 5.9-6.4 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.43 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 47 + QG2 VAL 88 OK 87 87 100 100 4.1-4.4 2.2/316=82, 3.8/294=58...(10) Violated in 2 structures by 0.01 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 99 3.2-3.5 4.2=82, 1130/2.1=68...(8) H SER 79 - QG1 VAL 77 far 0 95 0 - 5.5-7.3 H LEU 68 - QG1 VAL 88 far 0 90 0 - 6.0-6.3 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 3.7-3.8 4.1=90, 3161/2.1=82...(12) Violated in 0 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 = 0.92: HB2 PHE 92 + HA LEU 89 OK 92 100 100 92 2.6-2.9 3185/856=55, 2.7/3192=45...(6) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.8-8.5 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-2.7 3.2=100 QD1 LEU 84 +?HB3 LEU 73 OK 24 51 95 49 2.3-4.7 3067/1781=45, 2573/2582=7 QD1 LEU 87 -?HB3 LEU 73 poor 19 51 38 - 4.1-4.9 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.9-7.5 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.9-8.5 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 10 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG2 ARG 70 -?HB3 LEU 73 far 1 51 3 - 4.3-7.7 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 5.7-6.3 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 7.2-7.6 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 7.4-7.8 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 7.5-8.3 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 6 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB3 LEU 89 lone 1 96 35 3 4.2-5.8 3758/3754=2 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 3 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 - 6.8-7.3 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.8-8.5 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 3 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 9.0-9.6 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 9.1-9.9 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 3 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 6.6-9.7 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.4-2.7 3.0=100 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.8-8.8 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.9-9.4 QB GLN 107 - HG LEU 89 far 0 81 0 - 8.7-9.8 QG GLU 125 - HG LEU 389 far 0 68 0 - 9.6-46.2 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + HA LEU 89 OK 93 100 100 93 3.8-3.9 1133/3.0=51, 147/3192=51...(6) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.6-8.1 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.2-3.1 3.2=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 7.1-8.0 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 8.2-9.1 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 3 out of 8 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 2.0-2.4 3.1=93, 3.0/749=34...(13) HG3 PRO 109 + QD1 LEU 89 OK 23 96 95 25 3.0-3.7 3183/2.1=12...(3) HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 6.6-7.4 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.7-8.3 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.5-8.2 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 8.0-8.9 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 8.5-9.3 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 8 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-2.5 3.2=100 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 5.0-7.8 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 6.3-7.8 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.8-8.4 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 7.1-7.9 QG GLU 125 - QD1 LEU 389 far 0 68 0 - 7.9-21.8 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 8.0-9.8 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 far 4 81 5 - 4.0-5.2 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 3.1-3.2 3.2=100 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 5.2-6.6 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.9-6.2 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 6.4-7.0 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.9-9.7 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.2-7.8 QG GLU 125 - QD2 LEU 389 far 0 68 0 - 8.0-21.6 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 8.9-11.4 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 3 out of 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 OK 80 81 100 98 2.3-3.2 3.1=77, 3.0/764=43...(12) HG3 PRO 109 + QD2 LEU 89 OK 38 96 100 40 2.4-2.8 1682/1680=21...(4) HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 6.5-7.3 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.2-8.5 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.9-8.5 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 8.1-8.4 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 89 + QD2 LEU 89 OK 96 100 100 96 2.3-2.7 3.2=82, 3.0/856=48...(6) HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 6.9-7.8 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 7.4-8.0 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 92 + QD2 LEU 89 OK 98 100 100 98 3.0-3.9 2.7/3200=66, 3168/856=65...(9) HB2 CYS 49 - QD2 LEU 45 far 2 83 3 - 4.7-7.5 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.7-9.6 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 8.8-11.2 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 = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 3.3-4.7 1145=83, 3.6/363=80...(7) H GLY 94 - HG LEU 89 far 0 98 0 - 6.2-8.4 H ALA 117 - HG LEU 89 far 0 99 0 - 9.3-10.7 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 4.4-4.6 3198/2.1=93, 5.3=93...(10) H ALA 116 - HG LEU 89 far 0 100 0 - 7.2-8.5 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 2.5-2.7 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-2.5 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 9.0-9.3 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 3 assignments used, quality = 0.76: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.9-2.9 2.9=100 H GLU 85 - HA GLN 82 far 0 75 0 - 4.4-4.9 H GLU 85 - HA LEU 89 far 0 96 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.7-7.0 H LEU 89 - HA GLN 82 far 0 83 0 - 8.7-9.0 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 3 assignments used, quality = 0.97: QD PHE 92 + HA LEU 89 OK 97 98 100 99 3.5-3.7 2.7/3168=87, 147/3177=62...(8) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.6-7.9 H LEU 96 - HA LEU 89 far 0 68 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.94: HA SER 111 + QD1 LEU 89 OK 94 96 100 98 1.8-3.6 3737=88, 2.9/3194=55...(6) Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 2.6-4.0 1264=81, 2.9/3193=67...(9) H GLN 107 - QD1 LEU 89 far 0 99 0 - 8.2-9.2 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 2 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.9-3.9 4.7=93, 686/2.1=89...(11) H LEU 93 - QD1 LEU 89 poor 15 60 48 54 4.2-6.2 3197/2.1=34, 1175/3.2=29 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.44 A increased from 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 4.1-4.2 4.7=84, 3198/2.1=79...(9) H ALA 116 - QD1 LEU 89 far 0 100 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.8-4.2 690=82, 3.0/764=73...(11) H LEU 93 + QD2 LEU 89 OK 63 83 100 76 3.2-4.1 444/3185=37, 440/3200=33...(6) H LEU 62 - QD2 LEU 89 far 0 99 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 4.0-4.1 3.0/856=84, 1131/3184=73...(10) H ALA 116 - QD2 LEU 89 far 2 100 3 - 4.8-5.1 H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.3-9.7 H GLN 59 - QD2 LEU 89 far 0 85 0 - 9.5-10.0 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 2.3-3.1 1264/2.1=87, 566/1287=49...(7) H GLN 107 - QD2 LEU 89 far 0 99 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.94: QD PHE 92 + QD2 LEU 89 OK 94 97 100 96 2.7-3.2 2.7/3185=63, 145/1680=49...(10) H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.1-7.9 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.2-9.0 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.1-2.7 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 = 0.78: HA LEU 87 + QB GLU 90 OK 78 100 100 79 2.6-3.0 407/1143=78 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.52: QE PHE 47 + QB GLU 90 OK 52 81 100 64 4.5-5.0 98/4.0=49, 425/1164=30 HH2 TRP 72 - QB GLU 90 far 0 99 0 - 5.8-6.3 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 7.7-8.2 Violated in 2 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 2.1-2.4 3.4=100 H GLY 94 - QB GLU 90 far 2 90 3 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.9-3.0 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): 2 out of 2 assignments used, quality = 0.90: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.8-2.9 3.0=100 H GLY 94 + HA GLU 90 OK 25 97 100 26 3.7-4.2 1176/3277=26 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 8.3-9.8 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.3-12.3 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 2 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 LEU 87 + HG3 GLN 91 OK 38 100 78 49 4.2-5.0 3103/295=21, 3.2/3215=16...(5) Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 4.7-5.6 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 99 100 100 100 3.4-4.3 2.1/3214=87, ~3216=66...(8) QD1 LEU 87 + HG2 GLN 91 OK 33 85 63 62 4.8-5.7 3218/2.5=28, 3215/1.8=27...(4) QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 8.0-8.7 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 8.1-8.8 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.3-9.4 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 = 0.99: QD2 LEU 65 + HG2 GLN 91 OK 99 100 100 99 1.9-2.9 3216/1.8=79, 3217/2.5=54...(8) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 5.50 A increased from 4.75 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 2.6-5.6 2.1/3216=98, ~3214=78...(8) QD1 LEU 87 + HG3 GLN 91 OK 74 95 100 78 4.6-5.9 3218/2.5=33, 292/295=28...(5) QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 7.1-8.0 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 7.2-8.7 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.6-9.8 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 = 0.97: QD2 LEU 65 + HG3 GLN 91 OK 97 100 100 97 2.1-4.2 3214/1.8=72, 3217/2.5=50...(7) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 7.0-10.0 Violated in 4 structures by 0.01 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 1.7-3.1 3216/2.5=85, 3214/2.5=84...(12) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 7.6-10.2 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 1.9-4.0 2.1/3217=73, 2401/3.9=65...(12) QD1 LEU 87 + QB GLN 91 OK 63 85 100 74 3.6-4.2 3215/2.5=24, 1154/3.4=20...(7) QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.6-6.2 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.2-8.0 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 5.50 A increased from 4.57 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HA GLN 91 OK 100 100 100 100 4.2-5.8 2401/3.6=83, ~3217=60...(10) QD1 LEU 87 - HA GLN 91 far 4 85 5 - 6.1-6.7 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 6.4-7.1 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 8.8-9.7 Violated in 4 structures by 0.04 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.81: HA2 GLY 94 + HA GLN 91 OK 81 100 100 81 3.5-4.0 2.9/435=64, 3.5/1860=38 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.5-6.7 HA LEU 62 - HA GLN 91 far 0 65 0 - 8.7-9.1 HA LEU 45 - HA GLN 91 far 0 98 0 - 8.9-9.6 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 0 out of 8 assignments used, quality = 0.00: HA2 GLY 94 - HG2 GLN 91 far 0 73 0 - 6.6-7.1 HA LEU 62 - HG2 GLN 91 far 0 100 0 - 7.1-7.5 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 7.3-8.0 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 7.4-8.1 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 8.2-8.7 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 8.2-8.7 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 8.7-9.1 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 9.7-10.2 Violated in 20 structures by 0.14 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-3.5 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 1 assignment used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.2-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 3.1-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 3.5-4.0 2308/3.7=74...(11) QD1 LEU 73 - HA PHE 92 far 0 99 0 - 9.8-11.3 Violated in 0 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 2.7-3.7 2.1/2394=92, 1171/2.9=61...(19) 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 3 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.8-3.1 2394=100, 2.1/3229=45...(20) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.5-6.3 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 6.5-6.8 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 7.6-8.1 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 9.4-10.7 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 9.7-10.4 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.9-10.2 Violated in 20 structures by 2.00 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.6-3.2 1716=62, 1712/2394=56...(13) QG ARG 48 - HA PHE 92 far 0 92 0 - 7.6-9.0 QG ARG 66 - HA PHE 92 far 0 96 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.8-3.5 2395/2.7=76, 2394/3.0=75...(14) QD2 LEU 89 + HB3 PHE 92 OK 45 76 68 87 4.3-5.2 3185/1.8=58, 3200/2.7=50...(5) QD1 LEU 87 - HB3 PHE 47 far 2 47 5 - 4.5-5.9 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 6.7-7.8 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.7-7.8 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.1-8.1 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.7-10.5 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 3 assignments used, quality = 0.99: QD1 LEU 65 + HB2 PHE 92 OK 95 100 95 100 2.8-4.9 2395/2.7=78, 2394/3.0=77...(14) QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 100 3.0-3.9 3185=90, 856/3168=60...(9) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 8 assignments used, quality = 0.84: QB ALA 95 + HB3 PHE 92 OK 72 73 100 99 4.7-5.3 3232/3.0=73, ~3241=45...(8) QB ALA 43 + HB3 PHE 47 OK 43 47 100 91 3.9-4.3 2504/2508=67...(7) HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.7-8.5 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 7.4-7.9 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.6-8.9 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.9-9.5 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 65 + HB3 PHE 92 OK 99 99 100 100 3.7-4.4 3.2/3233=53, ~2395=48...(12) QB ARG 46 + HB3 PHE 47 OK 53 54 100 98 4.3-4.6 677/675=79, 3.5/662=63...(5) HB2 LEU 93 - HB3 PHE 92 far 0 97 0 - 5.9-6.5 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 8.3-9.0 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.1-9.8 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 9.3-9.7 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.9-2.2 2308/2.7=85, 3238/1.8=81...(15) HB3 ARG 44 - HB3 PHE 47 poor 18 48 48 79 5.0-5.9 3.0/1809=53, ~1810=50 QD1 LEU 73 - HB3 PHE 47 lone 11 65 95 18 4.9-6.8 1926/308=11, 1151/1809=8 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 9.2-10.5 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 2.6-3.0 2308/2.7=85, 3228/3.0=64...(16) QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.4-2.7 3.7=100 H LEU 96 - HA PHE 92 far 0 87 0 - 4.9-5.5 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.2-6.3 H PHE 50 - HA PHE 92 far 0 78 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 50 + HA PHE 92 OK 98 99 100 98 3.4-3.9 284/2394=70, 2.2/84=62...(5) HD2 HIS 51 - HA PHE 92 far 0 85 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.97: H ALA 95 + HA PHE 92 OK 97 98 100 99 3.6-3.9 3.0/3232=76, 439/3.6=63...(7) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.6-8.0 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 - HA PHE 92 far 0 90 0 - 6.0-6.5 H GLN 64 - HA PHE 92 far 0 99 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.8-2.8 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): 1 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.5-2.6 2.7=100 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.8-7.3 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.62: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.2-2.3 4.0=100 H ALA 95 - HB3 PHE 92 far 0 68 0 - 5.7-6.0 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 8.9-10.3 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 9.4-9.7 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.8-4.1 4.6=93, 444/1.8=93...(12) H LEU 62 + HB3 PHE 92 OK 26 71 40 92 4.8-5.4 186/2.7=46, 2313/3237=36...(8) H GLN 64 - HB3 PHE 92 far 0 90 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.7-2.8 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 9.0-9.3 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 3 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.3 2.7=100 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.3-6.9 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.4-2.8 444=95, 440/2.7=72...(12) H LEU 62 - HB2 PHE 92 far 0 71 0 - 6.3-6.8 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.3-2.4 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 2.2-3.2 3.2=100 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 4.4-6.7 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.3-2.7 3.2=100 QB ALA 115 + QD1 LEU 93 OK 66 78 100 84 2.7-2.9 3253/2.1=30...(11) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 7.7-8.7 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 3 assignments used, quality = 0.98: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.2-3.2 3.2=95, 3.0/881=47...(11) QB ALA 115 + QD2 LEU 93 OK 69 78 100 88 1.7-1.8 1682/3266=26...(11) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 6.4-6.9 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 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 5.0-6.4 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.1-7.4 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 8.1-9.5 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 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 4.7-6.9 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 5.6-6.4 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 8.0-8.5 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 8.5-9.8 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.4-10.7 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.9-12.2 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 4 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 4.7-6.9 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 8.0-9.0 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 9.0-10.0 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 4.1-4.6 3318/3.2=93, 3332/3.0=91...(9) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.7-4.3 2.1/3332=98, 2.1/3330=73...(13) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.9-2.1 3332=100, 3318/881=63...(15) 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 4 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 7.5-10.5 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.3-11.8 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 poor 17 87 20 - 3.2-6.1 HG LEU 73 - QG PRO 75 far 0 96 0 - 5.5-8.2 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 - 7.6-9.1 Violated in 20 structures by 1.81 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.9-4.1 3318/2.1=99, 3332/389=72...(9) Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.95: HG3 PRO 109 + QD2 LEU 93 OK 95 100 100 95 3.3-3.7 3270/2.1=67, 2.3/3276=46...(9) HG LEU 89 - QD2 LEU 93 poor 19 83 23 - 4.0-5.2 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 7.8-8.5 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 8.1-8.7 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 8.7-9.2 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.8-9.6 Violated in 1 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 2.5-3.2 3.2=100 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.9-5.3 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 4.9-5.7 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 5.9-6.5 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.8-8.0 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 7.1-7.7 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.9-8.6 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.5-8.8 HB3 GLU 125 - QD2 LEU 393 far 0 100 0 - 9.6-35.3 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 4.4-4.9 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.8-7.3 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.9-8.3 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 9.3-9.6 HB3 PRO 126 - QD2 LEU 93 far 0 73 0 - 9.5-11.5 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.5-10.0 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 5 assignments used, quality = 0.91: HG2 GLN 101 + QD2 LEU 93 OK 91 100 100 91 3.6-4.2 3503/3318=60...(6) QG GLN 105 - QD2 LEU 93 poor 17 68 25 - 4.5-5.7 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 5.9-6.5 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 6.8-7.2 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.95: HG3 PRO 109 + QD1 LEU 93 OK 95 100 100 95 2.6-3.0 3266/2.1=60, 2.3/3275=50...(9) HG LEU 89 - QD1 LEU 93 lone 12 83 100 14 2.1-3.9 3186/1148=13 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.8-7.9 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 9.2-9.7 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 9.9-10.6 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 8 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 2.0-2.3 3.2=88, 3.0/877=35...(9) HB VAL 104 - QD1 LEU 93 far 0 78 0 - 3.7-5.7 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 6.3-6.7 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 6.7-7.1 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 8.4-8.9 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.7-9.7 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 9.0-9.6 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 9.3-9.7 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 4 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 - 4.8-5.2 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 8.2-8.7 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 4.28 A increased from 3.81 A): 2 out of 5 assignments used, quality = 0.96: HG2 GLN 101 + QD1 LEU 93 OK 88 100 100 88 4.4-4.8 3269/2.1=74...(5) QG GLN 105 + QD1 LEU 93 OK 65 68 100 95 3.3-4.2 2.9/1224=50, 2.9/1230=39...(8) HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 6.7-7.1 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 8.4-8.9 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 5.11 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + HA LEU 93 OK 99 100 100 99 4.7-4.9 1725/3.6=73, 1726/3.0=72...(8) QG ARG 48 - HA LEU 93 far 0 100 0 - 9.4-11.4 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 = 0.84: HD3 PRO 109 + QD1 LEU 93 OK 84 87 100 97 3.4-4.2 2.3/3270=73, 3276/2.1=57...(7) Violated in 2 structures by 0.01 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.67 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.71: HD3 PRO 109 + QD2 LEU 93 OK 71 71 100 100 4.3-4.7 2.3/3266=90, 3275/2.1=85...(6) Violated in 3 structures by 0.00 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.43: HA GLU 90 + HB2 LEU 93 OK 43 89 100 48 3.0-3.5 ~1148=39, 3208/1176=14 HA PHE 92 - HB2 LEU 93 lone 0 63 53 1 5.5-6.0 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.99 A increased from 3.75 A): 3 out of 11 assignments used, quality = 0.88: HA ALA 115 + QD2 LEU 93 OK 66 76 100 87 3.7-4.0 2.1/3253=38...(7) HA PRO 112 + QD2 LEU 93 OK 55 83 100 66 3.6-4.1 3279/2.1=26, 111/3290=22...(5) HA GLN 105 + QD2 LEU 93 OK 24 93 30 86 4.2-5.3 2.9/3295=41, 3279/2.1=31...(7) HA LEU 89 - QD2 LEU 93 poor 13 73 75 24 3.9-4.7 3192/3289=17, 364=7, 304/2.1=1 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.4-7.2 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 7.2-7.9 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 8.2-8.4 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 8.8-12.4 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 8.9-17.7 QA GLY 127 - QD2 LEU 393 far 0 99 0 - 9.1-22.4 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 4.26 A increased from 3.79 A): 2 out of 7 assignments used, quality = 0.95: HA GLN 105 + QD1 LEU 93 OK 85 100 100 85 3.8-4.2 2.9/3301=43, ~3295=32...(6) HA PRO 112 + QD1 LEU 93 OK 70 99 98 73 4.5-4.9 3804/3299=34...(6) HA PHE 92 - QD1 LEU 93 far 0 83 0 - 6.2-6.5 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 6.3-6.8 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.8-7.1 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 7.0-7.4 QA GLY 127 - QD1 LEU 393 far 0 100 0 - 9.9-22.7 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 2 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.5-2.9 4.5=96, 1178/1.8=88...(9) H GLU 90 - HB2 LEU 93 far 10 68 15 - 4.9-5.7 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 1 assignment used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 3.3-3.6 765=98, 767/3.2=60...(12) 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 1 assignment used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.8-3.7 1178=97, 1176/1.8=91...(8) Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.17 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.83: QD PHE 92 + HG LEU 93 OK 83 83 100 100 2.4-4.9 3289/2.1=93, 3296/2.1=81...(9) H LEU 96 - HG LEU 93 poor 19 100 23 83 5.6-6.3 1188/3265=68...(3) Violated in 0 structures by 0.00 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.42 A increased from 3.72 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 2.0-4.5 767/2.1=90, 766/2.1=88...(12) H LEU 62 - HG LEU 93 far 0 78 0 - 9.0-11.8 Violated in 4 structures by 0.00 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 5.29 A increased from 4.70 A): 2 out of 2 assignments used, quality = 0.94: H VAL 77 + QG PRO 75 OK 78 90 98 89 5.3-5.8 294/4.7=68, 304/2.2=66 H GLY 94 + HG LEU 93 OK 73 73 100 100 4.0-5.1 3.6/389=82, 1176/3.0=73...(9) 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 3 assignments used, quality = 0.00: HA ALA 102 - QD1 LEU 93 far 0 57 0 - 7.0-7.4 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.9-8.2 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 8.2-8.7 Violated in 20 structures by 2.35 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 LEU 96 - QD2 LEU 93 far 0 83 0 - 5.6-6.0 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 7.1-7.4 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 7.9-8.4 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 8.3-8.9 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 8.3-9.2 Violated in 20 structures by 0.91 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.94: QD PHE 92 + QD2 LEU 93 OK 94 96 100 99 1.9-2.4 2.2/3290=58, 148/3318=56...(10) H LEU 96 - QD2 LEU 93 far 0 100 0 - 4.6-5.0 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 2.1-2.8 2.2/3289=82, 165/3318=72...(11) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.6-8.2 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): 2 out of 4 assignments used, quality = 0.98: HE21 GLN 101 + QD2 LEU 93 OK 91 92 100 99 5.3-5.7 3.5/3269=82...(4) H ALA 95 + QD2 LEU 93 OK 76 78 100 97 4.9-5.3 439/3294=71, 431/3292=67...(5) HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 8.2-9.2 H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.2-4.7 1180=96, 3.6/881=81...(12) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.0-6.5 H ALA 61 - QD2 LEU 93 far 0 99 0 - 8.4-8.9 H ARG 123 - QD2 LEU 93 far 0 76 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.98: H ALA 115 + QD2 LEU 93 OK 93 97 100 96 4.3-4.6 3299/2.1=59...(8) H VAL 104 + QD2 LEU 93 OK 77 99 93 84 4.8-5.4 725/3318=64, 637/3295=55 H GLY 121 - QD2 LEU 93 far 0 99 0 - 8.4-9.1 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 2 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.3-3.4 767=85, 766/2.1=81...(14) H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.11 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.95: H GLN 105 + QD2 LEU 93 OK 95 98 100 97 4.4-5.2 3359/3318=68...(7) H GLU 60 - QD2 LEU 93 far 0 97 0 - 9.8-10.2 Violated in 3 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 = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 3.7-4.1 3289/2.1=93, ~164=71...(9) H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.2-6.4 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 9.6-10.6 Violated in 0 structures by 0.00 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 3.8-4.4 1224=88, 1342/2.1=81...(8) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.3-4.5 1179=84, 1176/3271=80...(10) H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.35 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.98: H ALA 115 + QD1 LEU 93 OK 98 100 100 98 5.1-5.3 566/1265=58, 3293/2.1=48...(9) H VAL 104 - QD1 LEU 93 far 0 90 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.3-3.6 766=96, 767/2.1=87...(12) H LEU 62 - QD1 LEU 93 far 0 93 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.41 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.67: H GLN 105 + QD1 LEU 93 OK 67 71 100 95 4.8-5.2 3295/2.1=67, 2.9/3279=48...(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 = 0.96: HE22 GLN 101 + HA2 GLY 94 OK 96 99 100 97 3.9-4.4 ~455=69, 456/1.8=52...(6) HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 6.5-8.0 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 2 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.0-3.1 3.5=100 HE21 GLN 101 - HA2 GLY 94 far 0 99 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 99 4.8-5.0 422/2.9=91, 439/3.5=68...(7) HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 9.9-11.5 Violated in 4 structures by 0.01 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.98: HE22 GLN 101 + HA3 GLY 94 OK 98 99 100 98 2.5-2.9 1.7/455=86, 456=50...(6) HE22 GLN 105 - HA3 GLY 94 far 4 71 5 - 5.2-6.7 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 2 assignments used, quality = 1.00: HE21 GLN 101 + HA3 GLY 94 OK 98 99 100 99 3.4-3.8 455=90, 1.7/3306=53...(9) H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.8-2.8 2.9=100 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 1 assignment used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 5.1-5.3 422/2.9=98, 439/3.5=80...(5) 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 4 assignments used, quality = 0.84: HG LEU 96 + QB ALA 95 OK 63 99 65 99 3.8-5.8 2.1/3311=69, 1185/3.7=63...(11) QB ALA 61 + QB ALA 95 OK 58 65 100 88 3.7-4.2 1667/1723=35...(8) HG2 GLN 91 - QB ALA 95 far 0 63 0 - 4.8-5.2 QB ARG 66 - QB ALA 95 far 0 100 0 - 9.2-9.9 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 1 assignment used, quality = 0.99: QD2 LEU 96 + QB ALA 95 OK 99 100 100 99 3.2-4.3 252/246=55, 1189/3.7=55...(13) Violated in 5 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.7-2.2 931=99, 1189/3.0=49...(18) Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.99: HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.0-2.7 3506/3.2=60, 3.0/3335=54...(33) HG3 GLN 101 + HB3 LEU 96 OK 67 100 68 100 4.4-5.2 4090/1.8=75, ~4096=69...(28) HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.4-5.7 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.7-7.2 HB3 PRO 58 - HB3 LEU 96 far 0 65 0 - 8.6-9.5 QG PRO 126 - HB3 LEU 96 far 0 83 0 - 9.8-12.0 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 = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 97 100 100 97 2.5-2.6 3.2=72, 1743/2.1=27...(19) QG2 ILE 100 + QD1 LEU 96 OK 90 90 100 99 1.8-2.0 1609=84, 3465/2.1=46...(26) QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.9-4.7 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 3.9-4.3 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.8-6.4 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 7.1-7.4 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 = 0.94: QD2 LEU 93 + QD1 LEU 96 OK 94 100 100 94 1.8-2.0 881/3332=39, 2.1/3265=29...(14) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.7-3.3 3951=99, 3949/2.1=67...(15) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 3.2-3.6 1679=79, 180/165=59...(8) HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 2.8-4.1 3.2/3318=76, 3.0/3332=73...(10) HG LEU 62 - QD1 LEU 96 far 0 100 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 1 out of 7 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.3 3.2=100 HG12 ILE 100 - QD1 LEU 96 far 0 63 0 - 4.5-5.0 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 5.7-7.6 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.1-7.4 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.7-9.7 QB ALA 117 - QD1 LEU 396 far 0 65 0 - 9.8-08.1 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 9.9-10.3 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 4 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.0-5.4 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.2-7.3 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.95 A increased from 3.72 A): 2 out of 6 assignments used, quality = 0.99: HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 3.7-3.8 3.0/3331=64, 3506=62...(32) HG3 GLN 101 + QD1 LEU 96 OK 25 100 25 100 4.5-4.7 1.8/3503=69, 4092=54...(27) HB3 PRO 58 - QD1 LEU 96 far 0 65 0 - 5.3-5.8 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.8-7.0 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.0-7.4 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.1-3.5 3503=92, 4096/3.2=64...(26) HB2 PRO 58 + QD1 LEU 96 OK 28 71 43 92 4.5-5.1 156/165=41, 168/182=40...(7) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 6.1-6.4 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.7-3.9 3376=92, 3327/2.1=91...(23) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 7.0-7.3 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.5-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 3.0-4.2 2.1/3472=78, 3.2/3465=64...(19) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.0-9.0 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.6-8.2 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.7-9.5 QB ALA 117 - QD2 LEU 396 far 0 65 0 - 9.3-07.3 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.8-3.0 3414=89, 1.8/1751=82...(23) HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 7.2-8.8 QD ARG 103 - QD2 LEU 96 far 0 97 0 - 7.9-9.0 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 3 assignments used, quality = 0.96: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.5-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 29 83 35 100 3.3-6.1 ~3472=60, 3469/2.1=50...(13) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 6.4-11.1 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 73 73 100 100 1.8-3.9 1609/2.1=71, 3465/2.1=68...(17) QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.8-7.1 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.1-7.6 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 8.1-10.2 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.79 A increased from 4.26 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.4-4.7 3332/2.1=96, 3260/2.1=74...(12) HA3 GLY 94 - HG LEU 96 far 0 65 0 - 5.9-7.8 HA2 GLY 94 - HG LEU 96 far 0 100 0 - 6.5-8.7 HA LEU 62 - HG LEU 96 far 0 83 0 - 8.9-11.1 Violated in 1 structures by 0.00 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 2.4-2.5 3500=90, 3509/3.2=49...(33) 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 4 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.9-2.1 3261=76, 881/3318=53...(15) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 6.2-6.6 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 8.2-8.6 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 3.2-4.1 4096/1.8=98, 3503/3.2=83...(26) QG GLU 99 - HB3 LEU 96 lone 2 57 68 6 5.5-5.9 243/232=4, 1192/1193=2 HB2 PRO 58 - HB3 LEU 96 far 0 71 0 - 7.3-8.3 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 2 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 2.1-2.7 4.6=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.5-3.0 3509/1.8=97, 3331/3.2=86...(30) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.5-4.0 4.6=100 HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 5.9-6.5 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 2.6-2.8 3503/3.2=72, 4096=70...(26) QG GLU 99 - HB2 LEU 96 far 0 57 0 - 6.9-7.4 HB2 PRO 58 - HB2 LEU 96 far 0 71 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 3.7-3.9 4.6=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.7-3.1 3509=97, 3331/3.2=79...(30) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 5.00 A increased from 4.70 A): 1 out of 3 assignments used, quality = 0.98: HA3 GLY 94 + HB2 LEU 96 OK 98 100 100 98 4.7-4.9 455/1198=61...(10) HA2 GLY 94 - HB2 LEU 96 far 0 65 0 - 5.8-6.0 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.3 3.8=100 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.4-6.6 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.5-9.9 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 1 assignment used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.3-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.81: QB TYR 52 + HA LEU 96 OK 81 87 100 93 2.3-2.4 2060/931=58, 3382/3.8=57...(4) Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.4-4.5 3408=100, 2.3/3383=90...(9) QG GLU 54 - HA LEU 96 far 4 83 5 - 5.2-5.7 HB VAL 119 - HA LEU 96 far 0 93 0 - 6.3-7.8 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 101 + HA LEU 96 OK 99 99 100 100 4.2-4.3 4062/4.1=52...(22) HB3 PRO 97 + HA LEU 96 OK 61 63 100 97 4.8-4.8 3.0/3383=78, 2.3/3408=71...(7) HG3 GLN 101 - HA LEU 96 far 0 97 0 - 6.8-7.0 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.7-8.3 HB3 PRO 58 - HA LEU 96 far 0 96 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.5-3.3 240=100, 2.2/252=89...(19) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.97 A increased from 3.53 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.7-3.9 1189=93, 1185/2.1=83...(18) QD PHE 92 + QD2 LEU 96 OK 85 95 90 100 3.3-4.6 148/2.1=69, 2.2/167=67...(15) HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 7.7-8.5 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 0 assignments used, quality = 0.00: Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 2.7-3.6 167=100, 165/2.1=82...(16) QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.6-6.8 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.5-4.9 1201/2.1=76, 1202=74...(18) H ALA 95 + QD2 LEU 96 OK 94 95 100 100 3.9-5.2 3.0/3311=76, 445/1189=72...(10) H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.5-8.3 H GLY 57 - QD2 LEU 96 far 0 97 0 - 6.5-7.2 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 7.5-8.5 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 9.2-10.4 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 = 0.99: H VAL 119 + QD2 LEU 96 OK 99 99 100 100 5.0-6.0 3969/3949=98, 1315=98...(8) H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.6-9.3 Violated in 7 structures by 0.12 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.9-4.8 1140/2.1=92, 1141=91...(23) H ALA 116 - QD2 LEU 96 far 0 92 0 - 6.3-7.0 H GLN 59 - QD2 LEU 96 far 0 100 0 - 6.8-7.2 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.1-10.6 H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 3.6-3.9 148=86, 2.2/165=65...(16) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 3.5-3.7 1188=90, 1185/2.1=72...(20) HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.0-6.8 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.8-3.2 165=96, 2.2/148=82...(18) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 4.1-4.4 1201=94, 1198/3.2=70...(21) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 4.6-5.0 445/1188=79, 1113=65...(13) H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.6-7.4 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 7.8-8.6 H GLY 57 - QD1 LEU 96 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.6-3.9 3.3/3591=91, 725=83...(10) H ALA 115 - QD1 LEU 96 far 0 100 0 - 6.3-6.6 H GLY 121 - QD1 LEU 96 far 0 87 0 - 7.3-7.7 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 4.2-4.5 3.0/3332=93, 768=83...(13) H LEU 62 - QD1 LEU 96 far 0 100 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.4-3.8 1140=99, 2.9/3331=84...(25) H ALA 116 - QD1 LEU 96 far 0 92 0 - 5.6-6.0 H GLN 59 - QD1 LEU 96 far 0 100 0 - 7.7-8.2 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.8-9.1 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 4.7-4.9 1220=97, 1219/3591=90...(8) H GLU 60 - QD1 LEU 96 far 0 97 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.55 A increased from 3.83 A): 2 out of 4 assignments used, quality = 0.98: H LEU 96 + HG LEU 96 OK 96 96 100 100 2.7-4.4 1185=96, 1188/2.1=85...(12) QD PHE 92 + HG LEU 96 OK 65 100 65 100 4.2-6.0 148/2.1=87, 153/2.1=74...(10) HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.3-10.6 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.29 A increased from 4.98 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 99 99 100 100 4.5-5.1 1201/2.1=85, 1198/3.0=83...(10) H ALA 95 + HG LEU 96 OK 61 95 65 100 3.9-6.5 445/1185=88, 1113/2.1=76...(8) H LEU 122 - HG LEU 96 far 0 87 0 - 7.7-10.6 H GLY 57 - HG LEU 96 far 0 97 0 - 9.3-9.9 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 2 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.3-3.6 4.1=100 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 6.6-7.0 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 2 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-2.3 4.1=100 QD PHE 92 - HB2 LEU 96 far 0 95 0 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 2.3-2.8 1198=93, 1.7/1206=73...(15) H ALA 95 + HB2 LEU 96 OK 99 100 100 100 4.0-4.4 445/4.1=81, 1113/3.2=65...(8) 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 2 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.3-3.9 2.9/3509=90, 1140/3.2=80...(16) H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.2-10.0 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 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 1 assignment used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.4-4.6 3365/3.0=66, 1140/4.1=62...(12) Violated in 0 structures by 0.00 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H GLY 94 - HA LEU 96 far 0 100 0 - 6.8-7.0 H ALA 61 - HA LEU 96 far 0 98 0 - 9.2-9.5 H ARG 123 - HA LEU 96 far 0 73 0 - 9.9-12.0 Violated in 20 structures by 1.17 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 - HA LEU 96 far 0 71 0 - 7.1-7.4 H ALA 102 - HA LEU 96 far 0 65 0 - 7.2-7.3 H LEU 62 - HA LEU 96 far 0 97 0 - 10.0-10.4 Violated in 20 structures by 0.90 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 1 assignment used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 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 4 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 100 100 100 100 2.9-3.0 1614=78, 2.1/3378=53...(31) HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 2.1-2.7 3.0/3383=52, 4.6=48...(22) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 3.8-4.0 2728=53, 2726/2.3=51...(26) QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.1-3.2 3481=84, 3386/2.3=76...(26) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 8.2-11.0 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 3.7-3.9 3325=100, 2.1/3327=93...(23) 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 2.3-2.5 2.1/2728=80, 3386/2.3=78...(24) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 3.7-3.9 4.6=84, 3.0/3383=72...(18) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 1.6-1.7 3459=92, 2.1/1614=79...(25) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 6.9-9.1 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 8.1-8.3 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.95: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.7-2.7 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 36 63 100 58 4.1-4.2 4062/3325=20...(5) HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 8.0-8.0 HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 8.8-9.1 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.0-9.3 QG PRO 126 - HD3 PRO 97 far 0 89 0 - 9.5-11.8 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 4 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 97 poor 17 87 20 - 4.4-4.8 HB VAL 119 - HD3 PRO 97 far 0 96 0 - 5.5-7.3 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 3.9-4.2 2.3/241=95, ~40=79...(10) Violated in 0 structures by 0.00 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.3-2.4 3.8=99, 931/3327=48...(12) 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): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 100 + HG2 PRO 97 OK 100 100 100 100 3.6-3.7 1614/2.3=56, 3.2/2726=52...(28) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 3.3-3.3 2726=71, 2.1/3386=56...(25) HB3 LEU 96 + HG2 PRO 97 OK 62 90 70 98 3.8-4.2 3.0/3408=37, 3.2/3411=29...(17) QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 2.1-2.2 2.1/2726=82, 3375/2.3=60...(24) HB2 LEU 96 - HG2 PRO 97 far 0 65 0 - 5.4-5.8 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 6.1-9.1 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 4 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 - 6.4-6.5 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 8.7-10.7 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.3-9.6 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 - 8.3-8.5 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 3 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 5.7-6.1 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 9.0-11.0 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 2 98 3 - 3.2-4.3 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.5-5.6 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 7.5-8.0 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 8.3-8.4 Violated in 0 structures by 0.00 A. Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 1 out of 3 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 - 4.3-4.4 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.87: HB ILE 100 + HB2 PRO 97 OK 87 87 100 100 4.3-4.5 3.0/3395=62, 3459/3.0=60...(23) HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 8.7-11.1 Violated in 0 structures by 0.00 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 - 8.0-8.3 Violated in 20 structures by 3.78 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.5-3.6 3.0/3393=67, 2.1/2727=67...(22) Violated in 0 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.95 A increased from 4.17 A): 2 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 4.9-4.9 2726/2.3=98, 2727=92...(23) QG2 ILE 100 + HB2 PRO 97 OK 24 89 28 100 5.5-5.6 2.1/3393=83, 1614/3.0=74...(24) QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.5-9.6 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.9-7.4 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 7.0-8.4 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 2 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 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 87 90 100 97 1.7-1.7 3447/2.3=65, 4.2=63...(7) QA GLY 128 - HB2 PRO 97 far 0 85 0 - 7.5-17.7 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 9.1-9.5 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 4 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 88 90 100 97 2.5-2.6 4.2=69, 3447/2.3=68...(6) HA GLU 54 - HB3 PRO 97 far 0 96 0 - 8.3-8.7 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 8.3-18.6 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 - 4.3-4.4 Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 5 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 - 8.0-8.0 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 9.5-9.8 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 9.6-9.8 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 98 98 100 100 4.7-4.7 3447/2.3=88, 3446/2.3=88...(6) 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 12 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 2.7-2.7 2.3=100 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 4.2-4.3 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.7-5.1 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 6.3-6.3 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 6.4-6.9 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 7.0-16.8 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 7.6-7.8 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-7.8 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.0-8.3 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 8.5-16.5 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 9.7-20.3 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 3 out of 13 assignments used, quality = 0.93: QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 100 3.5-3.6 2726/1.8=48, 2728/2.3=32...(25) QD1 LEU 118 + HG2 PRO 109 OK 58 61 100 95 2.0-2.8 3940/2.3=32, 3681/1.8=29...(15) QD2 LEU 118 + HG2 PRO 109 OK 39 95 43 95 3.5-4.3 3689/2.3=41, 3939/2.3=36...(15) QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 4.2-4.3 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.7-5.2 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 6.9-7.3 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 8.1-8.2 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.4-8.6 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-8.7 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.7-8.8 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.8-9.3 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 9.3-9.8 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 3.0-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 3.9-4.0 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 6.9-15.9 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 7.6-8.1 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.2-9.5 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 9.2-12.8 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 4.66 A increased from 3.73 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 96 + HG2 PRO 97 OK 100 100 100 100 4.4-4.5 3344=94, 3383/2.3=87...(9) HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 3.9-5.0 1751/2.3=96, 3327/2.3=93...(14) QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 7.1-7.7 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.16 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 3.8-5.0 1751/2.3=97, 3327/2.3=94...(18) Violated in 0 structures by 0.00 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 4.13 A increased from 3.67 A): 3 out of 6 assignments used, quality = 1.00: QG2 ILE 100 + HD2 PRO 97 OK 100 100 100 100 4.1-4.2 1614/1.8=81...(32) HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 3.5-4.0 4.6=72, 3.2/1751=61...(23) QD1 ILE 100 + HD2 PRO 97 OK 72 90 80 100 4.6-4.7 2726/2.3=76, 2728/1.8=71...(25) QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 6.0-6.5 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 6.4-9.8 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.6-3.3 1751=93, 3327/1.8=80...(25) Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.8-3.0 3327=100, 1751/1.8=86...(23) Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.9-5.1 2.1/3413=96, 3325/1.8=86...(21) 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 3.0-3.1 3418/2.3=83, 246=75...(11) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 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 99 3.6-3.7 246/2.3=75, 3419/1.8=58...(7) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.2-6.3 H ARG 103 - HG3 PRO 97 far 0 99 0 - 7.9-8.0 H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.9-9.3 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.2-9.4 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 1.9-1.9 3418/1.8=93, 246/2.3=86...(10) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 3.4-3.6 2.2/241=98, 228=91...(14) Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 2.4-2.8 40/1.8=92, 241=91...(14) Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.8-4.8 4.8=100 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 6.7-7.5 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 7.3-7.8 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 3.4-3.7 2.2/40=98, 228/1.8=79...(16) 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 1 assignment used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 1.9-2.1 40=81, 241/1.8=79...(17) 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 5.0-5.1 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.50 A increased from 5.07 A): 1 out of 4 assignments used, quality = 0.97: HE21 GLN 101 + HD2 PRO 97 OK 97 99 100 98 5.3-5.4 1198/4.6=68...(6) H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.9-7.1 H GLY 57 - HD2 PRO 97 far 0 96 0 - 8.8-9.1 H LEU 122 - HD2 PRO 97 far 0 89 0 - 9.8-11.3 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 1 assignment used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 4.4-4.7 228/2.3=88, ~245=74...(12) Violated in 0 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 - HG2 PRO 97 far 0 92 0 - 6.7-6.8 HZ PHE 92 - HG2 PRO 97 far 0 63 0 - 8.7-9.4 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 9.3-9.8 HE22 GLN 107 - HG2 PRO 97 far 0 83 0 - 9.7-10.4 Violated in 20 structures by 1.56 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 97 OK 85 85 100 100 3.5-3.7 40/2.3=84, 245=84...(12) QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 - HA PRO 98 far 0 89 0 - 6.0-6.1 Violated in 20 structures by 1.49 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 = 0.93: H ILE 100 + HA PRO 98 OK 93 99 100 95 4.5-4.6 224/3.6=75, 454/3438=70 H ARG 103 - HA PRO 98 far 0 95 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 5.1-5.3 476=99, 1.7/478=82, 481/3438=64 H ALA 95 - HA PRO 98 far 0 92 0 - 9.6-9.8 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 = 0.85: H ALA 102 + HA PRO 98 OK 85 93 100 92 3.4-3.6 3.0/3448=64, 467/3438=61...(4) H GLY 106 - HA PRO 98 far 0 60 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.54 A increased from 4.03 A): 1 out of 1 assignment used, quality = 0.99: H GLN 101 + HA PRO 98 OK 99 100 100 99 4.2-4.3 469=71, 454/3435=59...(7) Violated in 0 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.4-3.5 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 4.3-4.3 4.3=100 H GLU 99 - HB VAL 104 far 0 65 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.19 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.62: H ARG 103 + HB VAL 104 OK 62 65 95 100 4.9-6.0 3583/1.9=90, 486/3.9=86...(9) H ILE 100 - HB3 PRO 98 far 0 99 0 - 6.0-6.1 H ILE 100 - HB VAL 104 far 0 71 0 - 6.7-8.6 H ARG 103 - HB3 PRO 98 far 0 95 0 - 8.0-8.1 Violated in 1 structures by 0.04 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: 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 3.9-3.9 465/1.8=86, 1190/3.8=70 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 100 2.7-2.7 465=94, 3444/1.8=85...(4) H GLU 99 - HD2 PRO 126 far 0 86 0 - 9.4-13.0 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 2.5-2.5 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 = 0.97: HA PRO 97 + HD3 PRO 98 OK 97 100 100 97 2.7-2.7 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 1 assignment used, quality = 0.89: QB ALA 102 + HA PRO 98 OK 89 100 100 90 3.3-3.7 3.0/3437=67...(3) 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: HB3 LEU 96 - HA PRO 98 far 0 100 0 - 5.8-6.2 QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.9-7.0 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 9.6-9.9 Violated in 20 structures by 0.95 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 2.2-2.3 243=88, 3453/2.1=76...(8) H ARG 103 - QG GLU 99 far 0 87 0 - 5.0-5.9 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 1.9-1.9 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 2.2-2.9 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 2 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 3.0-3.4 4.0=87, 243/2.1=76...(6) H ARG 103 - QB GLU 99 far 0 99 0 - 5.4-5.6 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 8 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.6-3.7 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 6.0-6.1 QG PRO 126 - QG GLU 99 far 0 83 0 - 6.3-8.7 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 8.2-8.3 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 8.6-9.1 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 9.3-11.9 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.57: HB2 ARG 103 + HA ILE 100 OK 57 60 100 95 2.3-2.5 3.0/3549=55, 3.0/3548=55...(9) HB VAL 104 - HA ILE 100 far 0 100 0 - 4.6-6.8 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 5.2-8.6 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.9-6.0 QB ARG 123 - HA ILE 100 far 0 99 0 - 6.7-7.6 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 4.13 A increased from 3.89 A): 1 out of 6 assignments used, quality = 0.86: HB2 GLN 101 + HB ILE 100 OK 86 90 100 95 3.9-4.0 4.1/1136=58, 3532/235=49...(7) HB3 PRO 97 - HB ILE 100 far 0 99 0 - 4.8-4.9 QB GLU 99 - HB ILE 100 far 0 100 0 - 5.2-5.5 HG3 GLN 101 - HB ILE 100 far 0 96 0 - 6.5-6.6 QB GLU 54 - HB ILE 100 far 0 76 0 - 6.8-7.3 QG PRO 126 - HB ILE 100 far 0 65 0 - 8.1-10.4 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 3.9-4.0 3477/3.0=72, 1613/2.1=70...(7) HB2 PRO 126 - HB ILE 100 far 0 100 0 - 9.0-10.0 QB GLN 107 - HB ILE 100 far 0 92 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 4.3-4.5 3.0/3378=87, 3393=86...(23) Violated in 0 structures by 0.00 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 1.6-1.7 3378=100, 1614/2.1=80...(25) QD ARG 103 - HB ILE 100 far 0 96 0 - 7.6-7.8 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 4.0-4.0 2.9/1136=98, 3.0/3456=88...(12) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.87 A increased from 4.58 A): 2 out of 2 assignments used, quality = 1.00: QD ARG 103 + HA ILE 100 OK 97 97 100 100 5.0-5.2 2.5/3549=84, 2.5/3548=79...(9) HD3 PRO 97 + HA ILE 100 OK 87 87 100 100 4.6-4.6 3378/3.0=67, 1614/3.2=66...(18) 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 3.0-3.4 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 2.4-3.7 3465/2.1=97, 3472/3.2=80...(18) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 ILE 100 OK 100 100 100 100 1.7-3.0 2.1/1609=72, 1743=48...(26) Violated in 0 structures by 0.00 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 98 100 100 98 2.4-2.6 3.2=70, 3.2/3482=28...(20) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 - HG12 ILE 100 far 0 87 0 - 4.1-4.7 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 5.20 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 4.5-5.0 1609/3.2=97, 2.1/3469=82...(17) Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 3.0-4.2 3472/2.1=99, 3465/3.2=91...(20) Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 5.1-5.5 1609/3.2=99, 3468/1.8=88...(16) Violated in 3 structures by 0.00 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 = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 4.2-5.4 3472/2.1=100...(16) Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 1 assignment used, quality = 0.65: QD2 LEU 96 + QD1 ILE 100 OK 65 100 65 100 3.6-4.6 3465/3.2=52, 240/3485=36...(21) Violated in 20 structures by 0.54 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 - 4.6-7.7 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.99: QB GLU 99 + HG13 ILE 100 OK 97 97 100 99 3.3-3.7 2725/2.1=68, 2.1/3475=56...(9) HB3 PRO 97 + HG13 ILE 100 OK 81 81 100 100 4.3-4.4 3476/1.8=56, 1.8/3395=52...(23) HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 5.9-6.0 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 7.5-9.5 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 8.5-8.5 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 10.0-10.5 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 1.9-1.9 3477/1.8=87, 1613/3.2=60...(7) HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 4.54 A increased from 3.63 A): 1 out of 6 assignments used, quality = 0.63: HB3 PRO 97 + HG12 ILE 100 OK 63 63 100 100 4.4-4.5 2.3/3386=82, 3.0/3375=67...(22) QB GLU 99 - HG12 ILE 100 far 4 89 5 - 4.9-5.3 HB2 GLN 101 - HG12 ILE 100 far 0 99 0 - 6.0-6.2 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 8.2-10.5 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 8.5-9.0 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 8.7-8.9 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 2 assignments used, quality = 0.88: QG GLU 99 + HG12 ILE 100 OK 88 89 100 99 3.3-3.5 3475/1.8=65, 1613/3.2=50...(8) HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 3.1-3.3 2728/2.1=91, 1614/3.2=78...(24) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 7.3-7.5 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.9-12.8 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 1 assignment used, quality = 0.00: HA VAL 104 - HG13 ILE 100 far 0 97 0 - 8.5-8.9 Violated in 20 structures by 4.30 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 3.1-3.2 3375=98, 2.3/3386=83...(26) HA GLU 54 - HG12 ILE 100 far 0 78 0 - 5.7-6.2 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 5.9-6.0 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 6.5-14.9 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 8.6-12.0 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 8.7-9.1 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 9.2-9.6 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 3.8-3.9 2732/2.1=78, 4.2=78...(17) 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 3.3-3.4 1.8/3378=87, 3375/3.0=67...(24) HD3 PRO 98 - HB ILE 100 far 0 68 0 - 5.8-6.0 HA VAL 104 - HB ILE 100 far 0 96 0 - 7.2-7.5 HA GLU 54 - HB ILE 100 far 0 78 0 - 7.5-7.9 QA GLY 128 - HB ILE 100 far 0 60 0 - 7.9-14.7 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 8.4-8.6 HD2 PRO 126 - HB ILE 100 far 0 95 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.85: HA ARG 123 + QD1 ILE 100 OK 85 89 100 95 2.0-4.0 4.6/2729=52, 2.5/4039=48...(9) HA LEU 122 - QD1 ILE 100 poor 11 100 30 35 3.9-6.1 3.6/1302=15, ~1675=12...(5) Violated in 0 structures by 0.00 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 2.7-3.5 234/2.1=65, 240/3472=58...(11) 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 1 assignment used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 4.3-4.9 2.2/3485=94, 252/3472=85...(10) Violated in 0 structures by 0.00 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 6.4-6.9 H LEU 96 - QD1 ILE 100 far 0 95 0 - 7.5-7.7 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 7.8-8.4 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 9.1-10.2 Violated in 20 structures by 1.10 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 3.4-3.5 233/2.1=80, 235/3.2=73...(22) H ARG 103 - QD1 ILE 100 far 0 98 0 - 5.2-5.4 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 4 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 4.6-4.7 1136/3.2=85, 454/3488=78...(11) H GLY 127 - QD1 ILE 100 far 2 100 3 - 5.3-8.7 H GLN 59 - QD1 ILE 100 far 0 100 0 - 8.6-9.1 H ALA 116 - QD1 ILE 100 far 0 89 0 - 8.9-9.6 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 2.0-2.1 233=96, 3492/1.8=78...(17) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 3.9-4.0 1136/3.0=91, 454/233=87...(10) H GLY 127 - HG13 ILE 100 far 0 99 0 - 7.4-12.2 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 3.3-3.5 233/1.8=77, 235/3.0=68...(17) H ARG 103 - HG12 ILE 100 far 0 89 0 - 6.9-6.9 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.69 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 4.3-4.5 1136/3.0=83, 231/3492=79...(11) H GLY 127 - HG12 ILE 100 far 0 81 0 - 8.6-12.7 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.3-2.3 1136=99, 231/235=76...(12) H GLY 127 - HB ILE 100 far 0 93 0 - 9.1-12.7 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 2.6-2.7 235=100, 454/1136=63...(21) H ARG 103 - HB ILE 100 far 0 98 0 - 5.1-5.2 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 95 98 100 97 3.4-3.5 238=46, 3.9/3455=42...(11) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.65: H ALA 102 + HA ILE 100 OK 65 81 100 80 4.6-4.8 457/3.6=67, 230/238=41 H GLY 106 - HA ILE 100 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.6-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 6.4-10.1 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 - 9.8-18.7 Violated in 20 structures by 7.87 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 2.4-2.5 3331=100, 3.2/3509=52...(33) 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 = 0.99: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.8-1.9 3597=50, 3591/3331=44...(16) QG2 ILE 100 + HA GLN 101 OK 89 92 100 97 3.6-3.7 1609/3331=44...(16) QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.3-5.5 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.1-7.2 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.9-6.0 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 4.2-4.6 2.1/3331=99, 1752=96...(26) Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 3.1-3.5 3324=64, 3.2/4096=60...(26) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 2 out of 10 assignments used, quality = 0.95: QQG VAL 104 + HG2 GLN 101 OK 89 94 100 95 3.0-3.2 3596=52, 4093/1.8=38...(11) QQG VAL 104 + QG GLN 105 OK 55 62 100 88 3.5-3.8 3595/2.1=52...(6) QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 5.3-5.4 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.2-7.4 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.7-7.5 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 7.1-9.0 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 7.3-7.6 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 7.6-7.7 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 7.8-8.9 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 4.8-5.3 2.1/3503=98, 3.2/4096=90...(21) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 7.8-8.1 Violated in 0 structures by 0.00 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 3.7-3.8 3331/3.0=80, 3323=78...(33) Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 4.4-4.8 2.1/3506=94, 4064/1.8=82...(33) Violated in 0 structures by 0.00 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 0 92 0 - 3.9-4.5 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 5.5-6.3 HG LEU 122 - HA GLN 101 far 0 90 0 - 7.3-8.6 HG LEU 118 - HA GLN 101 far 0 90 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 2.7-3.1 3.2/3331=61, 3339=54...(30) QG ARG 108 - HA GLN 101 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 3.14 A increased from 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 QG GLN 105 - HB3 GLN 101 far 0 60 0 - 5.2-5.9 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 6.0-6.1 HG2 GLU 114 - HB3 GLU 425 far 0 55 0 - 6.5-64.2 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.25 A increased from 3.58 A): 2 out of 15 assignments used, quality = 0.93: HB3 LEU 96 + HB3 GLN 101 OK 76 76 100 100 3.6-4.2 3.2/3513=48, 3517/1.8=46...(30) QQG VAL 104 + HB3 GLN 101 OK 70 71 100 100 4.0-4.2 1211/1214=51...(13) QD2 LEU 118 - HB3 GLU 425 far 3 57 5 - 4.1-40.2 QD2 LEU 122 - HB3 GLU 125 far 0 36 0 - 5.1-7.2 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.5-5.6 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 6.1-7.3 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.6-8.7 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 6.8-8.4 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 6.9-7.0 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 7.0-8.6 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 7.7-23.0 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 8.1-10.0 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 8.9-11.3 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 8.9-41.5 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.98 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.7-4.8 4062/1.8=88, 3331/3.0=87...(30) Violated in 0 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.76: QD2 LEU 96 + HB3 GLN 101 OK 76 85 90 100 5.8-6.1 2.1/3513=88, 4060/1.8=84...(28) Violated in 20 structures by 0.41 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 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 2 out of 15 assignments used, quality = 0.93: HB3 LEU 96 + HB2 GLN 101 OK 76 76 100 100 2.0-2.7 3.2/3506=42, ~4096=35...(34) QQG VAL 104 + HB2 GLN 101 OK 69 71 100 98 3.8-4.1 4093/3.0=41, 3596/437=39...(13) QD2 LEU 118 - HB2 GLU 425 far 3 67 5 - 3.2-41.0 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 4.6-4.8 QD2 LEU 122 - HB2 GLU 125 far 0 44 0 - 5.3-7.6 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.9-7.2 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.4-8.8 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 6.4-6.4 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 6.8-23.8 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 7.3-8.8 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 7.8-42.8 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 7.9-9.0 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 8.9-10.3 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 9.0-12.2 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 9.3-11.7 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 1 assignment used, quality = 0.00: HA PRO 97 - HG2 GLN 101 far 0 100 0 - 6.8-6.9 Violated in 20 structures by 2.37 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.97: H LEU 96 + HA GLN 101 OK 97 97 100 100 4.9-5.0 462=96, 1188/3331=82...(14) QD PHE 92 - HA GLN 101 far 0 99 0 - 6.9-7.2 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 7.0-7.7 Violated in 0 structures by 0.00 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 3.9-4.1 244=97, 230/3.6=75...(11) H ILE 100 - HA GLN 101 far 0 99 0 - 5.1-5.1 Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 3.8-3.9 475=100, 1197/3.0=88...(17) H ALA 95 - HA GLN 101 far 0 97 0 - 6.6-6.9 H LEU 122 - HA GLN 101 far 0 81 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 9.6-10.0 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 3.6-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.4-6.7 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 1 assignment used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.5-3.7 738=82, 486/244=49...(10) Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.88 A increased from 4.59 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HB3 GLN 101 OK 99 100 100 99 4.8-4.9 231/3531=86, 3532/1.8=86...(5) H ARG 103 + HB3 GLN 101 OK 98 99 100 99 4.5-4.7 230/1214=83, 244/3.0=75...(5) 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 2 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.3-2.3 1214=97, 3533/1.8=79...(10) H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.7-8.0 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 3 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.8-2.9 1134/1.8=85, 4.1=77...(16) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.6-8.0 H ALA 116 - HB3 GLU 425 far 0 71 0 - 8.5-62.9 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 2 assignments used, quality = 0.99: H ILE 100 + HB2 GLN 101 OK 99 100 100 99 4.5-4.6 454/1134=89, 235/3456=66...(7) H ARG 103 - HB2 GLN 101 far 0 99 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 95 96 100 100 3.5-3.6 1214/1.8=86, 467/1134=67...(9) H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.6-8.9 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 2 83 3 - 4.5-10.7 H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.8-5.9 H GLY 121 - HB2 GLU 125 far 0 62 0 - 6.2-10.9 H ALA 115 - HB2 GLU 425 far 0 84 0 - 7.3-64.8 H GLY 121 - HB2 GLU 425 far 0 62 0 - 9.4-71.9 Violated in 20 structures by 1.38 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-2.3 1134=78, 1135/1.8=66...(19) H GLY 127 - HB2 GLU 125 far 0 44 0 - 4.3-8.1 H ALA 116 - HB2 GLU 425 far 0 75 0 - 8.4-64.0 H GLY 127 - HB2 GLU 425 far 0 44 0 - 9.4-75.6 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 - 7.0-7.1 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.7-7.9 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 8.4-8.9 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 3 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.6-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 9.7-10.5 H GLY 121 - HA ARG 103 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.6-2.7 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.7-7.1 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 8.5-9.7 HA GLU 67 - QB ARG 46 far 0 29 0 - 9.0-9.6 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 4 out of 6 assignments used, quality = 0.99: QD1 LEU 122 + HB2 ARG 103 OK 81 85 100 96 1.9-2.6 3556/1.8=33, 4007/3.4=31...(19) QD2 LEU 122 + HB2 ARG 103 OK 76 83 100 92 1.9-3.4 4008/3.4=34, 3556/1.8=32...(16) QG2 ILE 100 + HB2 ARG 103 OK 65 96 100 68 3.5-3.7 1676/3569=27...(8) QQG VAL 104 + HB2 ARG 103 OK 36 90 48 83 3.5-4.2 3.3/3569=38, 4.4/443=35...(8) QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.0-4.2 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.6-2.8 443/3.0=61, 4.2=57...(14) HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 6.9-8.7 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 7.4-7.7 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.5-8.9 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 9.6-10.1 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 9.6-10.9 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 7 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 3.6-3.7 3544/1.8=80, 443/448=76...(13) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.6-3.8 3559/2.1=82, 4.3=65...(12) HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 6.6-8.0 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.2-7.7 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 8.2-9.1 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 8.4-8.7 HA LEU 118 - HG2 ARG 423 far 0 92 0 - 9.4-62.7 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.75 A increased from 3.16 A): 2 out of 9 assignments used, quality = 0.87: QD1 LEU 122 + QD ARG 103 OK 65 65 100 99 3.3-3.7 2.1/4008=73, 4007=55...(20) QD2 LEU 122 + QD ARG 103 OK 62 63 100 98 1.9-3.8 2.1/4007=64, 4008=63...(17) QQG VAL 104 - QD ARG 103 far 0 73 0 - 4.9-5.5 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 5.4-5.8 QG2 ILE 100 - QD ARG 103 far 0 100 0 - 5.6-5.8 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 7.0-7.6 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 8.3-23.5 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 8.7-8.9 QD1 LEU 122 - QD ARG 403 far 0 65 0 - 9.9-23.9 Violated in 0 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.4 2.5=100 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.6-8.0 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.9-9.1 HA LEU 73 - HG LEU 86 far 0 53 0 - 7.3-10.2 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 8.1-8.3 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 8.5-9.6 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 8.9-11.1 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.93: HA ILE 100 + HG2 ARG 103 OK 93 97 100 95 3.5-3.8 3549/1.8=64, 3455/3.0=53...(10) QA GLY 121 - HG2 ARG 123 poor 9 67 40 33 4.0-5.4 4.5/4035=33 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 6.1-7.8 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.2-9.1 QA GLY 121 - HG2 ARG 423 far 0 67 0 - 8.3-47.8 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 9.5-9.6 HB3 SER 79 - HG LEU 86 far 0 65 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.96: HA ILE 100 + HG3 ARG 103 OK 96 100 100 96 3.9-4.2 3548/1.8=76, 3455/3.0=64...(7) HA ILE 100 - HG3 ARG 123 far 0 98 0 - 5.7-6.4 Violated in 1 structures by 0.00 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.3-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.9-8.1 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.5-7.5 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 7.5-8.9 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.57: HA ARG 46 + QD ARG 46 OK 57 61 100 95 3.1-3.4 4.4=45, 3.0/661=45...(7) HA ILE 100 - QD ARG 103 far 0 100 0 - 5.0-5.2 HA GLN 71 - QD ARG 46 far 0 55 0 - 8.4-9.7 Violated in 5 structures by 0.00 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-2.1 445=85, 3544/2.5=67...(13) HA GLU 99 - QD ARG 103 far 0 76 0 - 5.8-6.1 HA LEU 118 - QD ARG 103 far 0 87 0 - 7.2-7.7 HA PRO 98 - QD ARG 103 far 0 95 0 - 8.7-9.1 HA LEU 118 - QD ARG 403 far 0 87 0 - 9.5-49.4 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 2 out of 15 assignments used, quality = 0.75: QD1 ILE 100 + HG3 ARG 123 OK 59 86 98 70 2.3-3.1 2729/2.5=39, 4039/2.5=24...(5) QD2 LEU 122 + HG3 ARG 103 OK 38 63 68 91 3.4-4.5 4008/2.5=32, 3555/1.8=26...(16) QD2 LEU 122 - HG3 ARG 123 poor 13 59 58 37 2.1-6.8 934/1232=17, 4039/2.5=14 QG2 ILE 100 - HG3 ARG 123 poor 12 98 28 45 3.7-4.3 ~2729=17, ~4026=17...(6) QD1 LEU 122 - HG3 ARG 103 far 0 65 0 - 3.9-4.5 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 4.5-5.9 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 5.0-5.4 QQG VAL 104 - HG3 ARG 103 far 0 73 0 - 5.2-5.8 QG2 ILE 100 - HG3 ARG 103 far 0 100 0 - 5.3-5.6 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 6.4-8.0 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 7.7-9.2 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 7.9-8.2 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 9.0-10.0 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 9.1-9.7 QD2 LEU 118 - HG3 ARG 423 far 0 81 0 - 9.4-33.1 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 3 out of 14 assignments used, quality = 0.98: QD2 LEU 122 + HG2 ARG 103 OK 86 95 100 91 2.3-3.2 4008/2.5=42, 3050=24...(15) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 58 96 65 93 3.3-3.8 4007/2.5=37...(16) QD1 ILE 100 - HG2 ARG 123 far 14 97 15 - 2.7-4.6 QD2 LEU 122 - HG2 ARG 123 far 4 89 5 - 3.2-6.6 QG2 ILE 100 - HG2 ARG 123 far 0 78 0 - 4.0-5.4 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.1-4.5 QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 4.7-5.0 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 5.1-6.0 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 5.1-6.2 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.8-8.5 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 7.0-8.2 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 2 out of 11 assignments used, quality = 0.99: QD1 LEU 122 + HB3 ARG 103 OK 93 96 100 97 1.8-2.0 4007/3.4=38...(19) QD2 LEU 122 + HB3 ARG 103 OK 90 95 100 95 1.9-3.2 4008/3.4=42, 4011=32...(16) QQG VAL 104 - HB3 ARG 103 far 5 98 5 - 3.7-4.6 QG2 ILE 100 - HB3 ARG 103 far 0 85 0 - 4.2-4.5 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 4.7-5.1 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 5.7-9.0 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.2-8.0 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 8.2-10.5 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 8.6-9.3 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 9.9-11.9 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.9-10.2 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 2.4-3.0 3.0=100 HB3 LEU 89 - HA LEU 86 far 0 68 0 - 5.1-5.4 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.89: QB ALA 102 + HA ARG 103 OK 89 100 100 89 3.8-3.9 242/2.9=74, ~230=27...(4) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.6-7.0 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 9 assignments used, quality = 0.66: QD2 LEU 86 + HA LEU 86 OK 66 69 98 99 2.8-3.1 827=87, 3077/3.0=31...(11) QD2 LEU 122 - HA ARG 103 far 10 83 13 - 3.3-5.3 QD1 LEU 122 - HA ARG 103 far 4 85 5 - 3.6-4.0 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-4.8 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.9-6.0 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 6.4-6.8 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.5-6.8 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.8-8.2 Violated in 1 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 4.1-4.3 3562/2.5=78, 2.9/3552=77...(17) H ILE 100 - QD ARG 103 far 0 100 0 - 6.9-7.1 H TRP 72 - QD ARG 46 far 0 75 0 - 7.8-8.8 QE PHE 47 - QD ARG 46 far 0 97 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.72 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 4.5-4.7 729=91, 3.6/3552=73...(9) H ARG 124 - QD ARG 103 far 0 71 0 - 6.6-7.5 H GLU 41 - QD ARG 46 far 0 88 0 - 7.1-8.0 H GLY 121 - QD ARG 103 far 0 97 0 - 7.8-8.5 H LEU 73 - QD ARG 46 far 0 87 0 - 9.4-10.3 H ARG 70 - QD ARG 46 far 0 87 0 - 9.8-10.6 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 = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 2.9-3.1 2.9/3544=65, 1963/2.5=55...(14) H ILE 100 - HG3 ARG 103 far 0 93 0 - 5.3-5.7 H ILE 100 - HG3 ARG 123 far 0 89 0 - 7.1-8.0 H ARG 103 - HG3 ARG 123 far 0 81 0 - 9.1-9.7 Violated in 0 structures by 0.00 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 2.5-3.5 3565/1.8=79, 4048/2.5=79...(11) H ARG 123 - HG3 ARG 103 far 0 97 0 - 7.8-9.3 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.4-9.9 H ALA 61 - HG3 ARG 123 far 0 64 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 4.21 A increased from 3.96 A): 2 out of 7 assignments used, quality = 0.89: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 3.9-4.1 3562/1.8=85, 3.9/448=72...(14) HH2 TRP 72 + HG LEU 86 OK 26 44 65 91 4.3-7.0 ~193=38, ~194=37...(9) HZ2 TRP 72 - HG LEU 86 far 0 60 0 - 5.1-7.4 H ILE 100 - HG2 ARG 103 far 0 93 0 - 5.5-5.8 QE PHE 47 - HG LEU 86 far 0 63 0 - 5.7-8.3 H ILE 100 - HG2 ARG 123 far 0 87 0 - 7.4-9.6 H ARG 103 - HG2 ARG 123 far 0 78 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.0-3.2 1301=79, 4048/2.5=75...(11) H ARG 123 - HG2 ARG 103 far 0 97 0 - 6.2-7.6 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.3-8.8 H LEU 118 - HG2 ARG 423 far 0 80 0 - 9.6-59.9 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.7-11.0 H LEU 118 - HG2 ARG 103 far 0 87 0 - 9.9-10.6 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 6 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 3.4-3.5 3.9=83, 3568/1.8=76...(17) H ILE 100 - HB3 ARG 103 far 0 100 0 - 6.2-6.5 H TRP 72 - QB ARG 46 far 0 55 0 - 6.8-7.3 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.4-7.5 H GLU 67 - QB ARG 46 far 0 29 0 - 8.9-9.4 H ILE 100 - HB2 ARG 124 far 0 45 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.96: H VAL 104 + HB3 ARG 103 OK 95 97 100 99 2.9-3.1 3569/1.8=75, 4.7=62...(9) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 3.0-4.0 4.0=97, 1339/2.5=46...(8) H ARG 124 - HB3 ARG 103 far 0 71 0 - 7.3-8.2 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.3-8.0 H GLU 41 - QB ARG 46 far 0 53 0 - 7.9-8.5 H ARG 70 - QB ARG 46 far 0 52 0 - 7.9-8.4 H GLY 121 - HB2 ARG 124 far 0 41 0 - 8.2-10.0 H LEU 73 - QB ARG 46 far 0 52 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-2.2 3.9=77, 3566/1.8=70...(19) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.5-2.6 3.6/443=66, 4.7=63...(11) H ARG 124 - HB2 ARG 103 far 0 71 0 - 7.7-8.5 H GLY 121 - HB2 ARG 103 far 0 97 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.92: HA ARG 103 + HA VAL 104 OK 92 93 100 98 4.8-4.8 2.9/3572=57, ~486=49...(10) HA LEU 118 - HA VAL 104 poor 20 73 28 99 5.2-6.1 4.1/3941=70, 3.0/3586=69...(8) HA GLU 99 - HA VAL 104 far 0 89 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 2.3-3.1 488=100, 1.7/489=97...(13) HZ PHE 92 - HA VAL 104 far 0 99 0 - 7.1-8.1 QD PHE 92 - HA VAL 104 far 0 87 0 - 7.7-8.2 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 9.8-11.6 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 5.1-5.2 486/3.0=99, 3583/2.6=88...(8) H ILE 100 - HA VAL 104 far 0 100 0 - 8.2-8.5 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 1.7-4.3 489=100, 1.7/488=81...(14) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.1-3.9 528=68, 1235/2.6=60...(10) H SER 111 - HA VAL 104 far 0 60 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 7.0-8.1 H ARG 124 - HA VAL 104 far 0 71 0 - 9.8-10.9 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; 3.58 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.4-3.6 728=97, 3582/1.9=75...(9) H GLY 121 - HB VAL 104 far 0 97 0 - 7.1-8.9 H ARG 124 - HB VAL 104 far 0 71 0 - 9.7-12.1 Violated in 1 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 1 assignment used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 3.6-4.0 1219/1.9=93, 637/728=81...(10) Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.87 A increased from 3.90 A): 2 out of 5 assignments used, quality = 0.96: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.4-4.8 4.4=100 HA LEU 118 + QQG VAL 104 OK 38 73 55 93 4.7-5.8 3.0/3593=81, ~3586=41...(6) HA PRO 98 - QQG VAL 104 far 0 99 0 - 6.3-6.7 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.4-6.9 HA LEU 118 - QQG VAL 404 far 0 73 0 - 9.8-19.4 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 4 assignments used, quality = 1.00: H LEU 96 + QQG VAL 104 OK 97 99 100 99 4.9-5.1 1188/3591=79...(8) QD PHE 92 + QQG VAL 104 OK 96 98 100 98 3.9-4.3 148/3591=76, 2.2/3580=69...(4) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 3.7-4.5 ~489=55, ~1238=50...(10) HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 6.6-8.2 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 2 assignments used, quality = 0.97: QE PHE 92 + QQG VAL 104 OK 97 100 100 97 2.8-3.6 165/3591=84, 167/3592=65...(4) QD PHE 50 - QQG VAL 104 far 0 60 0 - 8.5-8.9 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 1.9-2.2 3.7=100 H GLU 60 - QQG VAL 104 far 0 100 0 - 9.5-10.4 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 6 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.8-2.2 3.3=99, 728/1.9=78...(10) H ALA 115 - QQG VAL 104 far 0 81 0 - 4.3-5.2 H GLY 121 - QQG VAL 104 far 0 100 0 - 5.6-7.1 H GLY 128 - QQG VAL 104 far 0 63 0 - 7.5-10.7 H GLY 128 - QQG VAL 404 far 0 63 0 - 9.7-23.5 H GLY 121 - QQG VAL 404 far 0 100 0 - 9.7-18.6 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 3.2-3.6 486/3582=85, 495/1219=69...(14) H ILE 100 - QQG VAL 104 far 5 100 5 - 5.0-5.5 QE PHE 47 - QQG VAL 104 far 0 100 0 - 9.5-9.9 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 3.0-5.3 489/2.6=80, 1238/1.9=70...(14) H GLN 107 + QQG VAL 104 OK 95 96 100 99 3.6-4.3 528/2.6=83, 1235=65...(8) H SER 111 - QQG VAL 104 poor 13 83 60 27 5.3-6.7 1263/1681=21...(3) 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 far 9 89 10 - 4.9-6.8 H LEU 122 - QQG VAL 404 far 0 89 0 - 9.8-19.3 Violated in 20 structures by 1.04 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 2.4-3.4 3.2/3941=80, 3593/2.6=70...(9) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.9-6.9 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 - HA VAL 104 far 0 83 0 - 6.2-7.2 QG GLU 99 - HA VAL 104 far 0 99 0 - 8.2-9.5 QG GLU 125 - HA VAL 404 far 0 63 0 - 9.0-52.3 Violated in 20 structures by 2.15 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-4.6 2.7/489=73, 2.7/488=72...(10) Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 2.3-3.5 3591/1.9=93, 725/728=50...(9) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 8.8-8.9 Violated in 0 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 4.5-4.9 3591/2.6=100...(7) Violated in 0 structures by 0.00 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + QQG VAL 104 OK 97 100 100 97 1.7-1.9 3589/1.9=42, 2.1/3592=37...(18) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.2-4.0 2.1/3591=94, ~3589=52...(14) Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.99 A increased from 3.36 A): 1 out of 2 assignments used, quality = 0.79: HB3 LEU 118 + QQG VAL 104 OK 79 92 100 85 2.5-4.0 3586/2.6=41, ~3941=29...(10) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.6-4.8 Violated in 2 structures by 0.00 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 9 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 PRO 109 - QQG VAL 104 lone 4 73 30 17 3.2-4.7 2.3/3595=8, 3.0/3597=7 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 3.5-4.2 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 4.0-4.2 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 5.7-8.1 QB ARG 123 - QQG VAL 104 far 0 99 0 - 7.2-8.3 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 8.1-8.5 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 9.2-9.8 HB3 PRO 126 - QQG VAL 404 far 0 92 0 - 9.9-22.9 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 10 assignments used, quality = 0.97: QB GLN 105 + QQG VAL 104 OK 96 99 100 97 3.2-3.4 2.5/3601=51...(10) HG2 PRO 109 + QQG VAL 104 OK 21 100 100 21 2.0-3.6 2.3/3597=12, 1685/1681=7 HB2 LEU 118 - QQG VAL 104 far 2 85 3 - 3.8-4.7 QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.9-5.9 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 5.4-6.5 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 6.4-7.1 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.1-7.8 QB GLN 59 - QQG VAL 104 far 0 99 0 - 8.6-9.4 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 9.0-9.4 QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.3-10.4 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 4 assignments used, quality = 0.98: HG2 GLN 101 + QQG VAL 104 OK 98 100 100 98 3.0-3.2 3504=58, 3503/3591=51...(11) HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 5.2-6.3 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 6.6-7.9 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.90: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.8-1.9 3598/1.9=56, 738/3582=46...(16) HD3 PRO 109 + QQG VAL 104 OK 26 83 95 33 2.0-4.6 2.3/3595=13, 529/1235=11...(4) Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.86: HA GLN 101 + HB VAL 104 OK 86 87 100 99 3.9-4.5 3597/1.9=67, 738/728=66...(9) HD3 PRO 109 - HB VAL 104 far 4 83 5 - 4.4-7.0 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 8.3-8.4 Violated in 1 structures by 0.02 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 4.22 A increased from 3.37 A): 3 out of 12 assignments used, quality = 0.90: QD1 LEU 93 + QG GLN 105 OK 64 68 100 94 3.3-4.2 1224/2.9=54, 1230/2.9=42...(8) HB3 LEU 96 + HG2 GLN 101 OK 62 62 100 100 3.2-4.1 ~4090=48, 1.8/4096=41...(26) QD1 LEU 93 + HG2 GLN 101 OK 29 39 100 74 4.4-4.8 2.1/3269=49, 3273=26...(4) QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 5.3-5.4 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.7-6.6 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.9-7.4 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 7.2-8.1 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 7.3-7.6 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 7.6-7.7 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.9-8.4 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 9.1-9.5 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.57: QQG VAL 104 + QB GLN 105 OK 57 60 100 95 3.2-3.4 3.7/1216=49, 3595=49...(10) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.6-6.9 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.0-7.7 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.5-7.9 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.2-8.5 Violated in 1 structures by 0.00 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.97: QQG VAL 104 + HA GLN 105 OK 97 100 100 97 2.9-3.2 1219/2.9=60, 3595/2.5=56...(10) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.7-6.9 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 7.1-8.7 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.3-7.7 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.8-2.8 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 2.1-2.1 1216=99, 1215/2.1=52...(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 = 0.88: H VAL 104 + QB GLN 105 OK 88 89 100 99 4.4-4.5 494/1216=84, 3.3/3600=78...(5) Violated in 3 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 3.5-3.7 1215=97, 1216/2.1=90...(8) H GLN 105 - HG2 GLN 101 far 0 65 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.27 A increased from 4.96 A): 1 out of 5 assignments used, quality = 0.71: QG GLN 105 + QA GLY 106 OK 71 87 100 82 5.1-5.2 1418/4.6=65, 2.1/461=23...(4) HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.5-8.0 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 8.4-42.9 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.8-9.2 HG2 GLU 114 - QA GLY 421 far 0 67 0 - 8.9-43.1 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 16 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 4.0-4.8 4003=96, 1324/2.9=91...(16) HG LEU 118 - QA GLY 421 far 3 69 5 - 5.3-45.3 HB3 ARG 103 - QA GLY 106 far 2 73 3 - 5.5-5.9 HB3 GLU 125 - QA GLY 121 lone 0 69 75 1 2.9-7.7 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.5-7.1 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.6-7.1 HG LEU 122 - QA GLY 421 far 0 69 0 - 6.9-47.5 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 7.1-8.1 HG LEU 122 - QA GLY 106 far 0 99 0 - 7.4-9.3 HB VAL 104 - QA GLY 121 far 0 43 0 - 8.1-9.6 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.1-8.8 HB3 GLU 113 - QA GLY 421 far 0 48 0 - 8.4-40.9 HB VAL 104 - QA GLY 421 far 0 43 0 - 8.8-44.7 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.8-9.2 HB3 ARG 103 - QA GLY 421 far 0 44 0 - 9.3-48.1 HB3 GLU 125 - QA GLY 421 far 0 69 0 - 9.6-53.7 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 = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.5-5.7 1327/2.9=90, ~1326=84...(15) HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.2-8.7 HB3 LEU 122 - QA GLY 421 far 0 48 0 - 8.0-49.6 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 8.5-10.1 Violated in 20 structures by 0.07 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 15 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.9-5.2 1235/2.9=76, 3601/4.6=65...(9) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.9-5.4 3995/2.9=88, 2.1/3607=82...(16) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.4-5.5 3991/2.9=83, 2.1/3607=82...(16) QD1 ILE 100 - QA GLY 121 far 5 70 8 - 5.5-7.1 QD1 LEU 122 - QA GLY 106 lone 2 95 60 3 5.1-6.0 1240/506=2 QD2 LEU 122 - QA GLY 106 lone 0 93 23 1 4.9-7.6 QD1 LEU 122 - QA GLY 421 far 0 62 0 - 5.9-22.4 QG2 ILE 100 - QA GLY 121 far 0 55 0 - 6.1-7.0 QQG VAL 104 - QA GLY 121 far 0 65 0 - 6.3-7.7 QQG VAL 104 - QA GLY 421 far 0 65 0 - 7.1-07.0 QD2 LEU 122 - QA GLY 421 far 0 61 0 - 7.5-23.4 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.8-8.2 QG2 ILE 100 - QA GLY 421 far 0 55 0 - 8.1-21.0 QD1 ILE 100 - QA GLY 421 far 0 70 0 - 8.7-23.0 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.99: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.9=100 HE21 GLN 107 - QA GLY 106 poor 17 87 20 - 3.8-5.2 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 6.0-8.4 HE21 GLN 107 - QA GLY 421 far 0 55 0 - 7.3-48.7 H GLN 107 - QA GLY 421 far 0 69 0 - 9.8-48.6 H GLN 107 - QA GLY 121 far 0 69 0 - 9.9-10.6 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 2.8-2.9 2.9=100 H LEU 122 - QA GLY 421 far 0 70 0 - 5.5-48.3 H LEU 122 - QA GLY 106 far 0 100 0 - 9.3-10.4 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 7 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.3 2.5=100 H ARG 124 - QA GLY 121 poor 12 39 30 - 3.6-5.3 H GLY 121 - QA GLY 421 far 3 66 5 - 4.2-47.2 H VAL 104 - QA GLY 106 far 0 98 0 - 5.6-5.9 H ALA 115 - QA GLY 421 far 0 37 0 - 7.9-42.6 H VAL 104 - QA GLY 121 far 0 66 0 - 8.6-9.4 H ARG 124 - QA GLY 421 far 0 39 0 - 9.0-51.7 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.3-4.7 597/2.5=96, 594/2.9=73, ~614=40 H ASP 120 - QA GLY 421 far 3 66 5 - 5.4-45.3 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 6 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.7-1.9 3935=99, 2.1/3933=70...(12) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 1.8-2.5 3933=97, 2.1/3935=74...(11) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.7-6.4 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.3-7.0 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.1-9.8 QD2 LEU 118 - QB GLN 407 far 0 97 0 - 9.7-21.7 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 3.0-4.7 529/3.4=57, 3709/4.0=40...(4) 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 12 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 far 0 57 0 - 4.2-5.8 QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.2-5.9 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 5.6-8.9 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 5.7-6.6 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 6.5-6.9 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.6-8.5 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 8.6-11.0 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 9.1-9.6 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 9.1-9.5 QQG VAL 104 - HA ALA 61 far 0 93 0 - 9.1-9.9 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 9.6-10.1 QD1 LEU 122 - HA GLN 407 far 0 96 0 - 9.7-39.0 Violated in 20 structures by 0.99 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 1.8-3.3 3936=69, 3935/2.1=62...(14) QD2 LEU 118 + QG GLN 107 OK 97 97 100 99 2.2-3.0 3934=67, 3933/2.1=57...(14) QG2 ILE 100 - QG GLN 107 far 0 71 0 - 5.5-7.6 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.9-8.2 QD2 LEU 118 - QG GLN 407 far 0 97 0 - 8.2-23.2 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 8.4-11.1 QD1 LEU 118 - QG GLN 407 far 0 99 0 - 8.8-22.6 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 - 5.6-7.9 Violated in 20 structures by 2.79 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.5 3.4=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.8-4.0 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 5.26 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.86: H LEU 118 + QB GLN 107 OK 86 89 100 97 4.9-5.1 3921/3935=83, 3916/3933=82 H GLU 114 - QB GLN 107 far 0 81 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 27 85 35 92 3.5-4.7 2.7/1424=63, 508=46...(6) H GLN 107 - HA ARG 108 poor 19 60 33 - 4.2-4.9 H SER 111 - HA ARG 108 far 0 53 0 - 6.1-6.3 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.3-8.8 H SER 111 - HA GLN 107 far 0 95 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.3-2.7 2.7=100 H GLN 107 + QG GLN 107 OK 94 95 100 99 2.0-3.9 1233/2.1=73, 1232=68...(12) H SER 111 - QG GLN 107 far 0 81 0 - 8.1-9.2 HE21 GLN 107 - QG GLN 407 far 0 97 0 - 9.0-50.0 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 1 assignment used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.2-3.1 3.4=100 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 1 assignment used, quality = 0.00: H GLY 57 - HG3 GLN 64 far 0 99 0 - 9.0-9.4 Violated in 20 structures by 5.48 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 - 5.1-7.1 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 7.3-9.5 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 7.7-11.8 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 9.6-11.2 Violated in 20 structures by 1.88 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 - 8.1-10.9 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 5 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 poor 13 87 35 44 4.3-6.5 500/4.5=44 HB3 SER 111 - QG ARG 108 far 0 100 0 - 7.5-10.2 QA GLY 127 - QG ARG 408 far 0 73 0 - 8.3-36.6 QA GLY 127 - QG ARG 108 far 0 73 0 - 8.9-13.8 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.8-11.4 Violated in 20 structures by 1.04 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.7 3.4=100 HA GLN 107 - QG ARG 108 poor 19 97 20 - 3.8-6.0 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.7-11.2 HA GLN 107 - QG ARG 408 far 0 97 0 - 9.9-49.0 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 12 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 far 10 96 10 - 4.2-5.8 QQG VAL 104 - HA GLN 107 far 0 54 0 - 5.2-5.9 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 5.6-8.9 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 5.7-6.6 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 6.5-6.9 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.6-8.5 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 8.6-11.0 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 9.1-9.6 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 9.1-9.5 QQG VAL 104 - HA ALA 61 far 0 67 0 - 9.1-9.9 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 9.6-10.1 QD1 LEU 122 - HA GLN 407 far 0 51 0 - 9.7-39.0 Violated in 20 structures by 0.51 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 2.6-3.8 1273/1.8=66, 3.0/3644=60...(6) HA GLN 107 - HD2 ARG 108 far 0 97 0 - 6.6-7.5 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.6-12.3 Violated in 0 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 2.4-4.1 1273=100, 3635/1.8=87...(6) HA GLN 107 - HD3 ARG 108 far 0 97 0 - 6.4-8.3 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.6-13.5 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 3 assignments used, quality = 0.00: HA GLN 105 - HD3 ARG 108 far 0 73 0 - 5.4-7.5 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 7.6-12.3 QA GLY 127 - HD3 ARG 408 far 0 57 0 - 8.8-54.8 Violated in 20 structures by 2.63 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 105 - HD2 ARG 108 far 0 73 0 - 5.4-7.9 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 8.3-11.0 Violated in 20 structures by 2.77 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 6.4-7.9 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 9.6-11.0 Violated in 20 structures by 3.77 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 6.1-8.6 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 9.6-11.5 Violated in 20 structures by 3.59 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 1 assignment 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) Violated in 3 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 = 0.89: HD3 ARG 108 + HB2 ARG 108 OK 68 100 70 98 2.2-4.2 1.8/3644=67, 4.0=63...(6) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 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) HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 8.8-9.4 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 6.1-7.1 QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 8.6-9.8 QD2 LEU 122 - HB3 ARG 108 far 0 90 0 - 9.2-12.1 Violated in 20 structures by 2.54 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 5.7-7.1 QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.9-7.2 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 7.3-8.0 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 8.5-9.4 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 8.6-11.2 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 8.9-9.9 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 9.1-11.9 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 9.2-10.3 Violated in 20 structures by 0.97 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 lone 4 97 65 6 4.3-5.9 3648/1.8=3, 1275=2 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 2.4-3.0 3.0=100 HA GLN 107 - HB2 ARG 108 lone 4 97 93 4 4.1-4.9 3647/1.8=3 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 2.4-4.3 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 0 assignments used, quality = 0.00: 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 = 0.78: H ARG 74 + HG2 ARG 70 OK 78 79 100 99 3.1-3.9 314/4.1=61, 2604/1.8=60...(8) 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 0 assignments used, quality = 0.00: Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.4-3.5 3.6=100 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 1 assignment used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 2.1-2.8 71=100, 266/2.1=90...(6) 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 3 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 69 74 100 94 3.7-3.9 908/2349=52, 909/2330=47...(6) H LEU 93 - HA ALA 61 far 0 70 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.62: H LEU 65 + HA ALA 61 OK 62 63 100 98 4.1-4.5 207=84, 931/2330=53...(5) H CYS 69 - HA ALA 61 far 0 46 0 - 9.8-10.3 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 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 4.5-5.0 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 2 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.97 A increased from 3.74 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 118 + HD3 PRO 109 OK 82 83 100 99 2.4-4.2 3940/1.8=68, ~3939=44...(15) QD1 LEU 93 + HD3 PRO 109 OK 72 76 100 95 3.4-4.2 3275=61, 3270/2.3=53...(7) QD2 LEU 118 - HD3 PRO 109 far 10 100 10 - 3.3-5.4 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 7.4-8.9 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.8-10.8 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.9-10.4 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 3.8-4.2 1682/2.3=95, 1686/1.8=90...(16) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 5.0-5.5 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 5.3-6.1 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 5.5-7.8 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 - 8.9-9.6 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 9.2-9.9 Violated in 20 structures by 4.62 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.7-4.1 1682/2.3=96, 1686=93...(16) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 6 assignments used, quality = 0.98: QD2 LEU 118 + HD2 PRO 109 OK 88 100 90 98 3.4-4.7 2.1/3940=53, 3939=47...(15) QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 2.0-3.8 3940=63, 2.1/3939=41...(15) QD1 LEU 93 + HD2 PRO 109 OK 29 76 43 91 3.5-4.5 3270/2.3=48, 3275/1.8=48...(6) QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 7.5-8.5 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.8-10.3 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 10.0-10.5 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 4 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.9-5.4 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 5.3-7.4 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 - HD2 PRO 109 far 0 99 0 - 8.8-9.4 HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 9.2-9.9 Violated in 20 structures by 4.82 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 QB GLU 114 - HG3 PRO 109 far 0 100 0 - 4.1-4.2 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 6.7-7.5 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 7.4-8.0 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.0-8.3 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 9.0-10.1 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 = 0.92: QD1 LEU 93 + HG3 PRO 109 OK 74 76 100 97 2.6-3.0 3270=68, 2.1/3266=62...(9) QD1 LEU 118 + HG3 PRO 109 OK 71 83 88 98 3.5-4.2 3940/2.3=50, 3931/1.8=33...(15) QD2 LEU 118 - HG3 PRO 109 far 0 100 0 - 4.5-5.2 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.1-8.3 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 8.2-8.7 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 4.09 A increased from 3.64 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 100 3.4-4.0 3689/1.8=59, 3939/3.0=54...(15) QD1 LEU 118 + HB3 PRO 109 OK 65 65 100 99 3.6-4.2 3940/3.0=44, 3924/2.3=41...(13) QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.8-8.0 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 8.6-9.1 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 2.3-2.5 1682/2.3=76...(17) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 8.0-9.5 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 1 assignment used, quality = 0.00: QD ARG 124 - HB3 PRO 409 far 0 90 0 - 9.9-44.8 Violated in 20 structures by 104.78 A. Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 12 assignments used, quality = 0.94: QD2 LEU 118 + HB2 PRO 109 OK 85 97 100 88 1.9-2.6 3939/3.0=26, 3685/1.8=21...(15) QD1 LEU 118 + HB2 PRO 109 OK 56 65 100 85 2.3-2.8 3940/3.0=23, 3681/2.3=21...(14) QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 5.0-8.1 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 5.6-8.3 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 6.5-8.2 QD2 LEU 118 - HB3 PRO 426 far 0 94 0 - 7.1-40.1 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 7.2-9.0 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 7.7-8.4 QD1 LEU 118 - HB3 PRO 426 far 0 61 0 - 8.5-39.5 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.9-9.1 HB3 LEU 96 - HB3 PRO 126 far 0 88 0 - 9.8-13.0 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.6-7.3 HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 7.2-10.1 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 8.2-11.5 HB3 ARG 124 - HB2 PRO 409 far 0 98 0 - 9.1-64.7 Violated in 20 structures by 3.47 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 118 - HB3 PRO 109 far 0 68 0 - 8.3-8.6 Violated in 20 structures by 3.46 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 103 - HB3 PRO 126 far 0 94 0 - 5.1-6.4 HA LEU 118 - HB3 PRO 126 far 0 78 0 - 6.1-8.5 HA LEU 118 - HB2 PRO 109 far 0 83 0 - 6.7-7.0 HA GLU 99 - HB3 PRO 126 far 0 76 0 - 7.1-10.3 HA LEU 118 - HB3 PRO 426 far 0 78 0 - 8.3-69.5 Violated in 20 structures by 1.49 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 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.99: H GLU 113 + HB3 PRO 109 OK 92 98 100 94 5.3-5.6 564/1283=69, 550/3740=46...(5) H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.9-3.1 4.3=100 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 3.9-4.0 4.3=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.6-6.8 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 2 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 4.0-4.2 3.1/1682=86, 3704/2.3=80...(19) H VAL 104 - HG3 PRO 109 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: H VAL 104 - HG2 PRO 109 far 0 97 0 - 6.6-7.0 H VAL 104 - HG3 PRO 97 far 0 95 0 - 8.3-8.6 H ARG 124 - HG3 PRO 97 far 0 69 0 - 9.0-11.3 H GLY 121 - HG2 PRO 109 far 0 97 0 - 9.5-10.3 Violated in 20 structures by 1.93 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 2.2-2.2 1261=100, 553/2.3=89...(13) H GLN 107 - HB3 PRO 109 far 0 100 0 - 7.3-8.0 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.3-2.4 1283=89, 3704/1.8=83...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 6 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-3.9 1261/1.8=97, 553/2.3=89...(9) HE21 GLN 107 - HB3 PRO 126 far 3 61 5 - 3.4-7.2 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 5.7-8.0 H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.0-6.6 H GLN 107 - HB3 PRO 126 far 0 98 0 - 7.1-8.8 HE21 GLN 107 - HB3 PRO 426 far 0 61 0 - 9.1-70.7 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.3-2.4 1283=89, 3704/1.8=83...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 8 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.9-3.1 1283/1.8=74, 573/2.3=41...(18) H GLY 128 - HB3 PRO 126 poor 12 78 30 50 2.3-6.9 3152/1.8=50 H VAL 104 - HB3 PRO 126 far 0 97 0 - 6.1-8.3 H GLY 121 - HB3 PRO 126 far 0 97 0 - 6.4-9.4 H GLY 128 - HB3 PRO 426 far 0 78 0 - 7.1-75.1 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.8-8.5 H GLY 128 - HB2 PRO 109 far 0 83 0 - 9.0-16.1 H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.0-9.7 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 2.3-3.0 4.8=84, 3709/1.8=72...(7) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 99 100 100 100 3.5-5.3 529/1.8=93, 491/3706=78...(5) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.8-5.5 1261/3.0=88, 1262/2.3=88...(7) HE21 GLN 107 + HD2 PRO 109 OK 37 85 85 51 4.6-6.8 3915/3939=32, 3920/3940=27 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 99 100 100 100 3.8-4.7 529=97, 491/4.8=74...(6) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.8-5.5 1261/3.0=88, 1262/2.3=88...(7) HE21 GLN 107 - HD3 PRO 109 far 8 85 10 - 4.6-8.4 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 2.5-3.2 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 = 0.95: HA PRO 109 + HA2 GLY 110 OK 95 100 100 95 4.6-4.6 553/3.5=62, 2.3/3714=56...(4) Violated in 0 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 1 out of 5 assignments used, quality = 0.88: QB GLU 114 + HA2 GLY 110 OK 88 89 100 99 4.6-5.0 1260/3.5=86...(6) HG2 PRO 109 - HA2 GLY 110 far 0 98 0 - 6.3-6.3 QB GLU 85 - HA2 GLY 110 far 0 68 0 - 8.0-8.8 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.8-10.7 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.9-9.9 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 89 + HA2 GLY 110 OK 89 93 100 96 3.6-4.8 3715/1.8=77, 1264/3.5=69 QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 7.3-7.7 Violated in 4 structures by 0.01 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 4.6-4.7 2.3/3711=90, 1261/3.5=87...(6) HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.2-9.3 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.4-9.9 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 2.5-3.5 3713/1.8=81, 1264/3.5=70 QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.1-3.2 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.4-10.1 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 - 7.6-7.8 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 3.4-3.4 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.1-9.8 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 2 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.3 2.9=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 8.0-8.1 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 - 4.9-5.0 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.6-8.8 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.63: HA2 GLY 110 + HB3 SER 111 OK 63 76 100 83 4.0-4.2 3.5/557=57, ~559=24...(5) HA GLU 81 - HB3 SER 111 far 0 98 0 - 8.7-9.6 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 2.8-2.9 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 2.7-2.9 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 4.0-4.1 550/1.8=93, 545/3.0=66...(7) H GLY 110 + HB3 SER 111 OK 47 96 50 99 5.2-5.3 2.9/3722=75, 537/557=73...(5) H VAL 88 - HB3 SER 111 far 0 60 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 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 - 4.6-5.7 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 3.3-3.7 1.8/3734=76, 4.6=66...(11) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 5.0-5.7 HA GLU 81 - HB2 SER 111 far 0 100 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.5-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 8.5-8.7 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 2.4-2.4 3.8=98, 1.8/3732=77...(12) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.6-4.7 HA GLU 113 - HA SER 111 far 0 81 0 - 6.9-7.0 HA GLU 81 - HA SER 111 far 0 93 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.8-2.9 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 - 9.6-10.0 HA GLN 105 - HA SER 111 far 0 92 0 - 9.9-10.6 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 2.5-2.6 3.8=87, 1.8/3730=69...(11) 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 1 assignment used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 3.5-3.6 3763/1.8=69, 4.6=64...(11) 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 2.1-2.4 3763=87, 1.8/3728=75...(10) 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 3.4-3.9 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 2.3-3.8 550=100, 545/3.0=61...(6) H GLY 110 - HB2 SER 111 far 0 96 0 - 6.1-6.3 H VAL 88 - HB2 SER 111 far 0 60 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 89 + HA SER 111 OK 89 92 100 97 1.8-3.6 3193=76, 1264/2.9=55...(6) QD2 LEU 93 - HA SER 111 far 0 100 0 - 5.8-6.4 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 4 assignments used, quality = 0.91: QB GLU 114 + HB3 SER 111 OK 91 95 100 96 3.7-3.9 1260/557=85...(5) QB GLU 85 - HB3 SER 111 lone 0 78 40 1 5.4-6.2 HG2 PRO 109 - HB3 SER 111 far 0 100 0 - 6.8-7.0 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.8-6.9 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 4 assignments used, quality = 0.89: HB3 PRO 109 + HB3 SER 111 OK 89 99 100 91 4.3-4.6 1261/557=69, 3740/1.8=35...(5) HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 5.8-6.2 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.7-6.8 HB2 ARG 124 - HB3 SER 411 far 0 100 0 - 9.3-61.1 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 4 assignments used, quality = 0.85: HB3 PRO 109 + HB2 SER 111 OK 85 92 100 92 4.6-5.7 1261/554=76, 3739/1.8=52 QB ARG 66 - HB2 SER 111 far 0 97 0 - 8.7-9.3 QB ALA 61 - HB2 SER 111 far 0 78 0 - 9.7-10.9 HB2 ARG 124 - HB2 SER 411 far 0 68 0 - 9.9-59.8 Violated in 3 structures by 0.02 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 5.16 A increased from 4.85 A): 2 out of 5 assignments used, quality = 0.99: HB2 LEU 89 + HA PRO 112 OK 99 100 100 99 5.0-5.2 3.2/3744=92, 3758/3.6=38...(6) HG3 GLU 85 + HA PRO 112 OK 23 99 50 48 5.6-6.6 3030/3743=45, 3758/3.6=4 HG3 GLU 114 - HA PRO 112 far 0 100 0 - 6.8-6.9 HB VAL 119 - HA PRO 112 far 0 100 0 - 7.7-8.5 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 9.1-9.8 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 2 assignments used, quality = 0.97: QB ALA 115 + HA PRO 112 OK 94 100 100 94 2.9-3.1 1680/3744=55...(11) HG LEU 62 + HA PRO 112 OK 51 99 53 99 3.8-5.4 2.1/3746=49, 2.1/3745=46...(16) Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.7-3.8 3796/2.3=80, 3794/2.3=79...(11) QD1 LEU 93 + HA PRO 112 OK 41 60 100 68 4.5-4.9 3279=27, 2.1/3278=23...(6) QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.2-6.7 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.8-7.3 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.5-8.9 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.81: QD2 LEU 89 + HA PRO 112 OK 81 90 100 89 1.9-2.3 1287/3804=31...(11) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 4.7-7.1 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 3.5-4.1 3792/2.3=81, 2.1/3746=77...(20) Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HA PRO 112 OK 100 100 100 100 2.6-3.0 2266/2.3=86, 3751/2.3=71...(23) Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 3.4-4.0 2266/2.3=82, 2.1/3779=73...(16) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.85 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 2.9-4.7 2.1/3779=89, 2.1/3747=89...(14) Violated in 0 structures by 0.00 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 3.5-4.0 2266/2.3=95, 3747/1.8=93...(17) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 7.4-8.4 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 1 assignment used, quality = 0.96: QD1 LEU 62 + HG2 PRO 112 OK 96 96 100 100 3.9-5.6 3792/2.3=95, 3748/1.8=91...(14) Violated in 6 structures by 0.01 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 2.4-2.6 2266/1.8=93, 3747/2.3=73...(22) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 8.3-9.5 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 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.6-2.1 2266=100, 2.1/3792=70...(24) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.6-10.5 QD1 LEU 73 - HB3 PRO 38 far 0 87 0 - 8.9-11.2 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 9.0-10.0 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 2.9-4.3 3737/3.8=60, 3775/1.8=55...(10) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 5.9-6.6 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 4 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.5-1.7 1.8/3758=80, 3774/1.8=76...(11) HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 7.0-7.9 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.4-7.8 HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.5-9.6 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.8-8.2 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 9.4-9.9 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.4-6.5 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.3-7.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 9.5-9.8 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 3 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 3.2-3.4 1.8/3754=70, 3.2/3753=67...(11) HG3 GLU 85 - HD3 PRO 112 lone 9 60 100 15 2.7-4.3 ~3784=8, 3741/3.6=6 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 7.0-7.1 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 6 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 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 6.3-7.1 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 7.9-8.3 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 8.4-9.0 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 3.3-3.7 4.6=90, 3734/1.8=86...(11) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.6-6.8 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 2.1-2.4 3734=99, 1.8/3733=80...(10) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 7.0-7.0 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.4-2.4 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 2.5-2.6 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 4.6-4.7 3732/2.3=86, 3730/2.3=85...(11) 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 4.6-4.6 3732/2.3=95, 3730/2.3=93...(11) 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 4 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 3.5-3.6 3733=96, 1.8/3734=79...(11) HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.3-9.6 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 4.6-4.6 3733/1.8=79, 4.6=73...(11) HA PHE 92 - HD3 PRO 112 far 0 98 0 - 8.1-8.5 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.0-9.4 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 9.8-10.4 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 1 assignment used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.50: HB2 GLU 113 + HD2 PRO 112 OK 50 65 100 76 4.1-4.4 1268/549=72, ~3801=13 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 87 - HD2 PRO 112 far 0 87 0 - 8.8-10.9 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.9-9.4 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 5 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 - 5.8-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.2-6.2 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 9.0-9.4 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.1-3.4 3754/1.8=82, ~3758=64...(8) HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 7.7-8.3 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 8.0-8.8 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 8.1-8.8 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 = 0.68: QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 3.8-5.4 3753/1.8=97...(9) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 - HG3 PRO 112 far 0 90 0 - 4.5-4.8 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 5.5-7.7 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 6.7-7.9 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 8.2-8.7 Violated in 20 structures by 1.07 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 2.6-2.8 3796/2.3=59, 3794/2.3=58...(13) QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 7.4-7.7 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 8.7-8.9 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.8-9.2 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 5.08 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 4.6-4.8 2.1/3777=98, 3149/1.8=98...(9) QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.33: HG LEU 62 + HG3 PRO 112 OK 33 63 53 100 3.4-6.0 2.1/3747=71, 2.1/3748=55...(16) HB3 LEU 65 - HG3 PRO 112 far 0 90 0 - 6.4-7.2 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 8.9-9.3 Violated in 9 structures by 0.77 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.3-4.3 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 5.8-6.2 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 6.1-6.7 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 6.8-7.4 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 9.0-9.0 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 10.0-10.7 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 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 7 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 5.6-6.1 HA GLU 113 - HG2 PRO 112 far 0 96 0 - 5.9-5.9 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 5.9-6.5 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 5.9-6.4 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.1-9.2 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 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 poor 16 81 100 20 3.3-4.2 3033/3789=18, ~3758=3 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 7.7-8.0 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 9.2-9.4 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 9.5-10.3 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 9.9-10.3 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 7.0-7.1 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 7.7-8.0 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 8.0-8.1 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 7.1-8.9 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.7-9.0 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 7.8-8.3 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.68: HB3 LEU 89 + HG2 PRO 112 OK 68 71 100 96 3.4-3.7 4.0/3811=48, ~3758=42...(10) HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 5.4-6.2 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.5-7.8 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 3.5-3.7 3149=99, 2.1/3789=90...(11) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.8-2.0 3777/1.8=90, 2.1/3149=84...(13) QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.0-7.4 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 7.3-7.5 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.5-9.9 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 5.50 A increased from 4.58 A): 2 out of 4 assignments used, quality = 0.80: QD1 LEU 65 + HG2 PRO 112 OK 65 92 80 89 4.8-7.2 2261/3749=73...(3) QD1 LEU 87 + HG2 PRO 112 OK 43 60 95 75 5.2-6.5 1132/3811=69, 1123/3812=19 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.7-7.4 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.72 A increased from 4.19 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 3.4-4.5 3792/1.8=91, 2.1/3751=83...(19) 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 1 assignment used, quality = 0.85: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 1.8-3.4 2.1/2266=81, 3745/2.3=58...(22) Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.33 A increased from 4.08 A): 2 out of 5 assignments used, quality = 0.97: QD2 LEU 89 + HB2 PRO 112 OK 90 90 100 100 4.0-4.5 3744/2.3=89, 3795/1.8=43...(12) QD1 LEU 65 + HB2 PRO 112 OK 70 100 80 88 3.8-6.1 2361/2266=62...(7) QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.7-7.9 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 8.3-10.0 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 2.1-2.4 3796/1.8=76, 3777/2.3=74...(13) QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 6.6-7.0 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.2-8.7 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.5-8.9 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 9.1-9.4 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 3.0-3.5 3744/2.3=89, 3793/1.8=43...(11) QD1 LEU 65 + HB3 PRO 112 OK 73 100 80 91 3.5-6.0 2361/3751=48...(6) QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.8-7.0 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 8.6-9.1 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 = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.7-1.9 3794/1.8=74, 3777/2.3=73...(14) QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 5.6-6.0 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.9-8.2 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.1-8.7 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.8-9.2 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 9.8-10.2 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 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 8.7-9.0 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 9.2-10.5 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 5.1-7.0 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.7-6.0 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 6.0-6.1 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.4-7.5 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 7.6-8.7 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 9.1-10.4 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.4-9.6 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 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 6 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 - HB3 PRO 112 poor 14 60 23 - 4.7-5.3 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.6-5.6 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 6.7-7.4 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 8.2-8.7 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 3 out of 6 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 93 96 100 97 4.1-4.1 3836/2266=42...(12) HA LEU 62 + HB2 PRO 112 OK 49 60 100 81 4.0-4.4 4.0/2266=51, 4.0/3792=46...(5) HA ARG 66 - HB2 PRO 112 far 0 97 0 - 6.7-7.3 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 8.1-8.5 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.9-9.9 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 9.9-10.5 HA ARG 74 - HB3 PRO 38 far 0 87 0 - 9.9-12.3 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 4.6-4.8 535/3.6=85, 534/3804=76...(7) H LEU 118 - HA PRO 112 far 0 90 0 - 8.3-8.4 H ALA 61 - HA PRO 112 far 0 63 0 - 9.0-9.4 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 = 0.97: H ALA 115 + HA PRO 112 OK 97 98 100 99 3.7-3.8 1287/3744=66, 564/3.6=57...(10) Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 2 out of 2 assignments used, quality = 0.93: H ALA 116 + HA PRO 112 OK 79 81 100 98 4.2-4.4 565/3804=54, 544/3.6=45...(9) H LEU 89 + HA PRO 112 OK 69 85 83 99 5.0-5.1 4.7/3744=56, 1129/3.8=51...(9) Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 2 out of 4 assignments used, quality = 0.97: H GLU 114 + HB2 PRO 112 OK 95 99 100 96 5.5-5.7 535/4.3=80, 3803/2.3=57...(4) H ALA 43 + HB3 PRO 38 OK 35 59 100 59 4.2-5.1 ~1528=58 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 6.3-9.5 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 4.1-4.2 4.3=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.2-5.4 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.4-8.5 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 - 6.7-6.8 H VAL 88 - HA PRO 112 far 0 89 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.3-3.5 4.3=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.4-6.6 H GLY 110 - HB2 PRO 112 far 0 73 0 - 9.2-9.3 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 3.4-3.5 470/2.3=79, 4.2/3149=63...(11) H ALA 116 - HG2 PRO 112 far 0 100 0 - 7.5-7.6 H LEU 68 - HG2 PRO 112 far 0 100 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.99: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 3.9-4.0 549/2.3=84, 3814/1.8=80...(8) H VAL 88 + HG2 PRO 112 OK 87 89 100 99 4.5-4.7 1121/3149=68...(8) H GLY 110 - HG2 PRO 112 far 0 73 0 - 9.1-9.2 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 5.25 A increased from 4.67 A): 1 out of 3 assignments used, quality = 0.97: H LEU 89 + HG3 PRO 112 OK 97 97 100 100 5.0-5.2 1129/1.8=96, 4.2/3777=78...(7) H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.4-6.5 H GLN 59 - HG3 PRO 112 far 0 63 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 2.4-2.5 549/2.3=84, 2316/3747=51...(8) H VAL 88 - HG3 PRO 112 far 0 89 0 - 6.2-6.4 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.9-9.0 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...(10) H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.4-6.8 H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.99: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.8 549/1.8=93, 3814/2.3=82...(9) H VAL 88 + HD3 PRO 112 OK 81 89 100 91 5.0-5.5 ~3139=42, 4.6/470=40...(6) H GLY 110 - HD3 PRO 112 far 0 73 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.61 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 4.3-4.9 3828/3.0=81, 3.5/1429=72...(5) H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.3-9.6 H LEU 118 - HG2 GLU 113 far 0 97 0 - 9.3-10.2 H GLN 82 - HG2 GLU 113 far 0 99 0 - 9.9-12.1 Violated in 1 structures by 0.01 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 2.5-3.7 1266=86, 3820/1.8=72...(12) H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.7-10.6 H GLY 110 - HG2 GLU 113 far 0 73 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.23 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 4.6-5.1 3817/1.8=93, 3828/3.0=92...(5) H GLU 85 - HG3 GLU 113 far 0 60 0 - 8.0-9.6 H LEU 118 - HG3 GLU 113 far 0 97 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.9-3.9 1267=100, 1266/1.8=84...(11) H VAL 88 - HG3 GLU 113 far 0 68 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.9-2.9 3.0=100 H VAL 88 - HA ARG 66 far 0 46 0 - 5.1-5.7 H GLU 113 - HA ARG 66 far 0 49 0 - 9.3-9.7 H GLY 110 - HA GLU 113 far 0 73 0 - 9.3-9.5 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 4 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.6 3.5=100 H LEU 118 - HA GLU 113 far 0 100 0 - 7.3-7.5 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 8.0-8.4 H GLN 82 - HA ARG 66 far 0 49 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.70: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.5-3.5 3.5=100 QE PHE 47 + HA ARG 66 OK 30 34 100 89 3.9-4.4 316/3844=39...(9) HH2 TRP 72 - HA ARG 66 far 0 57 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.87: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.4-3.6 3.0/3842=72, 975=44...(12) H LEU 68 + HA ARG 66 OK 33 49 100 66 4.1-4.5 217/3.5=63, 975=9 H LEU 89 - HA ARG 66 far 0 43 0 - 7.0-7.5 H LEU 89 - HA GLU 113 far 0 85 0 - 8.7-8.8 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 2.8-2.8 3.0=100 H GLU 81 - HA ARG 66 far 0 37 0 - 8.0-8.4 H ARG 66 - HA GLU 113 far 0 98 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 6 assignments used, quality = 0.85: H GLU 114 + HB3 GLU 113 OK 74 76 100 98 3.2-3.5 2922/1.8=78, 4.6=56...(5) H GLN 82 + HB3 GLU 81 OK 44 47 100 93 3.6-3.9 4.5=58, 2914/3.0=50...(4) H GLU 85 - HB3 GLU 81 far 0 33 0 - 4.7-5.4 H LEU 118 - HB3 GLU 113 far 0 85 0 - 8.0-8.3 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.7-10.4 H GLU 114 - HB3 GLU 81 far 0 30 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.5-3.6 1268/1.8=88, 4.1=79...(10) H GLU 113 - HB3 GLU 81 far 0 46 0 - 8.1-9.9 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.8-9.9 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.6-10.0 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 6 assignments used, quality = 0.87: H GLU 114 + HB2 GLU 113 OK 87 93 100 94 2.5-2.6 4.6=51, 1280/1.8=45...(5) H GLN 82 - HB2 GLU 81 far 0 65 0 - 4.3-4.4 H GLU 85 - HB2 GLU 81 far 0 33 0 - 4.8-5.4 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.6-8.8 H GLU 85 - HB2 GLU 113 far 0 60 0 - 9.0-9.5 H GLU 114 - HB2 GLU 81 far 0 57 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.2-2.4 4.1=79, 3827/1.8=71...(10) H GLU 113 - HB2 GLU 81 far 0 57 0 - 8.1-9.0 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.6-8.8 H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 1 assignment used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.5 3.9=97, 1050/1.8=86...(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 2 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.8-3.2 3.9=96, 3830/1.8=72...(9) H ARG 66 - HB2 GLU 81 far 0 63 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HG2 GLU 113 OK 99 99 100 100 2.5-4.6 3835/1.8=85, 2276=84...(9) Violated in 0 structures by 0.00 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HG2 GLU 113 OK 100 100 100 100 4.1-5.1 2.1/3832=82...(9) Violated in 0 structures by 0.00 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.50 A increased from 4.95 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 62 + HG3 GLU 113 OK 95 95 100 100 4.8-5.3 2.1/3835=94, 3833/1.8=84...(9) Violated in 0 structures by 0.00 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.89: QD1 LEU 62 + HG3 GLU 113 OK 89 89 100 100 2.7-4.1 2276/1.8=67...(9) Violated in 0 structures by 0.00 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.51 A increased from 4.24 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 113 OK 100 100 100 100 3.8-4.5 2.1/3837=86...(14) QD1 LEU 73 - HA ARG 66 poor 19 54 35 - 4.8-5.5 QD2 LEU 62 - HA ARG 66 far 0 57 0 - 5.3-6.2 Violated in 1 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 113 OK 99 99 100 100 1.9-2.8 1619/1623=65...(17) QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.19 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 4.0-5.2 3842/1429=86...(5) Violated in 0 structures by 0.00 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.79 A increased from 4.51 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + HG3 GLU 113 OK 99 100 100 99 4.5-5.1 3842/1431=79...(5) Violated in 1 structures by 0.02 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.50 A increased from 5.06 A): 1 out of 2 assignments used, quality = 0.99: HG LEU 62 + HG2 GLU 113 OK 99 99 100 100 3.8-5.6 2.1/3832=88, 2.1/3833=84...(7) QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.6-6.9 Violated in 8 structures by 0.03 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 - HG2 GLU 113 far 0 71 0 - 6.6-7.7 QB ALA 63 - HG2 GLU 113 far 0 100 0 - 7.5-8.5 Violated in 20 structures by 2.10 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 99 2.3-2.7 1623=86, 1619/3837=41...(12) HG3 GLN 91 - HA ARG 66 far 0 44 0 - 7.9-9.1 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 8.1-8.8 QB ALA 116 - HA ARG 66 far 0 49 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 99 1.8-2.3 3145/2.5=55, 2.1/3845=50...(15) QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.2-7.5 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 3.4-3.9 2.1/3844=86, 3147/2.5=76...(17) QG1 VAL 88 - HA GLU 113 far 0 100 0 - 5.4-5.7 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.8-7.0 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 7.2-8.6 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.4-7.7 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 8.1-8.4 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 3 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 59 - HG3 GLU 113 far 0 71 0 - 5.4-9.0 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.7-8.5 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 3.7-6.2 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 8.5-10.8 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 7 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.6-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 3.9-6.6 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 5.8-8.1 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 5.9-8.7 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 7.0-9.1 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 8.0-8.5 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 7 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.4-3.0 3.0=99, 2907/3.0=33...(9) HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 4.5-6.1 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 6.4-7.0 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 7.0-7.5 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 7.3-9.3 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.8-6.8 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 7.3-9.3 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 7.9-8.5 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 3.15 A increased from 2.96 A): 1 out of 2 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 5.2-6.4 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 7.0-9.1 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 7.7-8.6 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 7.8-8.4 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 6.4-8.5 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 12 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-2.6 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 4.3-4.8 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.6-5.6 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 6.7-7.4 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.8-7.1 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.6-7.7 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 8.1-8.7 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.1-8.6 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 8.8-9.6 HB3 GLU 125 - HA GLU 413 far 0 90 0 - 9.7-60.7 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.9-10.5 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 15 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 6.1-6.5 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.2-6.5 HG LEU 122 - QB GLU 99 far 0 49 0 - 7.2-8.5 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 7.2-11.6 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 7.9-9.5 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.5-9.5 HB3 GLU 125 - HB2 GLU 413 far 0 90 0 - 8.7-61.5 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.7-9.0 HB2 ARG 124 - HB2 GLU 413 far 0 78 0 - 9.2-59.4 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 9.2-9.5 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 9.3-10.7 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 9.4-10.1 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 99 2.4-2.5 553/1260=61, 3867/2.5=59...(10) HA PRO 126 - QB GLU 414 far 0 65 0 - 8.2-46.9 Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QB GLU 114 OK 100 100 100 100 2.8-3.1 1260=100, 1259/2.5=49...(12) H GLN 107 - QB GLU 114 far 0 98 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.7-2.8 3.5=96, 1276/2.5=60...(13) H LEU 118 - QB GLU 114 far 0 100 0 - 5.0-5.3 H ARG 123 - QB GLU 414 far 0 60 0 - 8.1-43.1 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 5 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.5-2.7 1282=98, 534/1277=62...(15) H GLY 128 - QB GLU 114 far 0 99 0 - 8.9-16.0 H GLY 121 - QB GLU 114 far 0 83 0 - 9.0-9.8 H GLY 121 - QB GLU 414 far 0 83 0 - 9.1-42.8 H VAL 104 - QB GLU 114 far 0 83 0 - 9.5-10.0 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 3 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.5-4.6 565/1282=92, 3874/2.5=87...(6) H LEU 89 - QB GLU 114 far 0 100 0 - 8.8-9.4 H GLY 127 - QB GLU 414 far 0 92 0 - 9.7-48.0 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.60 A increased from 4.09 A): 2 out of 2 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 100 100 100 100 4.8-4.9 535/3858=77, 564/1282=69...(8) H GLY 110 + QB GLU 114 OK 94 95 100 100 4.2-4.4 537/1260=83, 3.6/3856=63...(11) Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.43 A increased from 4.82 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 5.1-5.3 3867/1.8=95, 3856/2.5=93...(5) Violated in 0 structures by 0.00 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.77 A increased from 4.49 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 4.6-4.6 1260/2.5=97, 1259/1.8=91...(5) Violated in 0 structures by 0.00 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 2.1-2.3 1276/1.8=84, 1277/2.5=82...(9) H ARG 123 - QG GLU 54 far 0 60 0 - 6.2-8.2 H LEU 118 - HG3 GLU 114 far 0 99 0 - 7.4-7.6 H ARG 123 - HG3 GLU 414 far 0 58 0 - 9.9-59.2 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.56 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 4.3-4.4 1282/2.5=94, 1281/1.8=88...(9) H GLY 128 - QG GLU 54 far 0 99 0 - 8.4-16.7 H GLY 121 - QG GLU 54 far 0 83 0 - 8.5-9.7 H VAL 104 - QG GLU 54 far 0 83 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H GLU 113 + HG3 GLU 114 OK 98 99 100 98 4.2-4.4 535/3864=73, 3871/1.8=55...(5) H GLY 110 - HG3 GLU 114 far 0 93 0 - 6.7-6.8 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 4.3-4.6 3856/2.5=78, 3862/1.8=60...(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 1 assignment used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.9-3.0 1259=100, 1260/2.5=95...(7) Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.9-2.4 1276=74, 1277/2.5=69...(9) H LEU 118 - HG2 GLU 114 far 0 98 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 3.4-3.9 1281=92, 1282/2.5=88...(11) Violated in 0 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.96: H GLU 113 + HG2 GLU 114 OK 93 95 100 99 3.7-4.2 3866/1.8=73, 536/3869=70...(5) H GLY 110 + HG2 GLU 114 OK 35 76 48 97 5.2-5.3 3.6/3867=58, 537/1259=57...(6) 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 3 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.8 2.9=100 H LEU 118 - HA GLU 114 far 0 100 0 - 4.7-5.0 H ARG 123 - HA GLU 414 far 0 60 0 - 8.1-60.0 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 4 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.5 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.8-9.8 H GLY 121 - HA GLU 414 far 0 60 0 - 8.9-59.7 H GLY 128 - HA GLU 114 far 0 100 0 - 10.0-17.8 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 4.28 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.99: H ALA 116 + HA GLU 114 OK 99 100 100 99 4.0-4.1 565/3.6=71, 3860/2.5=51...(8) H GLN 59 - HA TYR 52 far 0 58 0 - 8.6-8.8 H GLN 59 - HA GLU 114 far 0 92 0 - 9.4-10.0 H GLN 101 - HA TYR 52 far 0 65 0 - 9.6-9.9 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, 564/3.6=74...(7) H GLY 110 - HA GLU 114 far 0 76 0 - 7.2-7.5 Violated in 0 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.83 A increased from 3.60 A): 2 out of 8 assignments used, quality = 0.55: QD1 ILE 100 + QG GLU 54 OK 42 66 100 64 3.2-3.9 3485/231=35...(3) QG2 ILE 100 + QG GLU 54 OK 23 98 53 44 3.9-4.7 237/231=28, 249/243=22 QD2 LEU 118 - HG3 GLU 114 far 0 98 0 - 5.4-5.6 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 6.1-7.1 QD1 LEU 118 - HG3 GLU 114 far 0 68 0 - 6.7-7.2 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 8.1-8.3 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 8.2-8.3 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 9.1-10.3 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 54 far 0 99 0 - 6.2-6.7 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 8.0-9.8 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 9.6-10.1 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 9.6-13.0 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 9.9-10.3 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 4 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 6.5-7.6 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.6-8.1 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 118 - HG2 GLU 114 far 0 98 0 - 5.3-5.6 QD1 LEU 118 - HG2 GLU 114 far 0 68 0 - 6.2-6.8 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 6.7-7.1 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 7.5-7.8 Violated in 20 structures by 1.16 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 118 + QB GLU 114 OK 95 98 100 97 3.0-3.2 3917/1282=56...(9) QD1 LEU 118 + QB GLU 114 OK 62 68 100 91 4.1-4.6 ~3882=45, 2.1/3932=31...(9) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.7-6.1 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.7-7.9 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.7-9.2 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 2 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.3-7.4 QG1 VAL 119 - HA TYR 52 far 0 65 0 - 6.8-7.5 Violated in 20 structures by 2.17 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 13 assignments used, quality = 0.51: QD2 LEU 118 + HA GLU 114 OK 51 63 100 82 3.6-3.9 1278/2.9=35, 3917/3.6=30...(6) QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.1-7.1 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.0-7.4 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 8.0-8.5 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.0-8.6 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.2-9.0 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.6-9.0 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.6-8.8 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.2-10.9 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.5-10.2 QD1 LEU 122 - HA TYR 52 far 0 53 0 - 9.7-10.9 QD2 LEU 122 - HA GLU 414 far 0 85 0 - 9.8-32.7 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.8-13.1 Violated in 1 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.8-3.5 3959=70, 2.1/3960=56...(12) QG1 VAL 119 + HA ALA 115 OK 52 92 100 57 3.7-4.2 3959=26, 3969/584=23...(4) QG2 VAL 88 - HA ALA 116 far 0 98 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 99 2.1-2.8 2.1/3942=55, 2.1/3888=49...(15) QD1 LEU 118 + HA ALA 115 OK 59 61 100 98 1.8-2.1 3942=56, 2.1/3888=49...(15) QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.8-5.6 QD1 LEU 93 - HA ALA 115 far 0 53 0 - 4.8-5.1 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.2-5.8 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.5-5.7 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 6.1-6.8 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 6.9-7.7 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 7.0-7.4 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.4-7.7 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 8.0-8.9 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 8.3-9.0 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.4-8.7 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 3.3-4.5 1619/2.1=96, 978/2.9=68...(12) QD1 LEU 62 - HA ALA 115 far 0 84 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA ALA 116 OK 97 97 100 100 4.5-5.1 2.1/3885=90, ~1619=85...(7) QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.26 A increased from 4.01 A): 1 out of 7 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 3.8-4.3 1682/2.1=82, 3698/3.0=50...(16) HG LEU 89 - HA ALA 115 far 0 68 0 - 6.8-7.9 HB2 LEU 62 - HA ALA 116 far 0 94 0 - 7.5-7.9 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.6-8.9 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 7.9-8.3 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.2-8.9 HG LEU 89 - HA ALA 116 far 0 61 0 - 9.3-10.1 Violated in 1 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 = 0.92: HG LEU 118 + HA ALA 115 OK 92 92 100 100 2.0-2.3 2.1/3942=79, 2.1/3937=64...(11) HG LEU 118 - HA ALA 116 far 0 84 0 - 4.6-4.9 QB ALA 61 - HA ALA 116 far 0 61 0 - 5.0-5.4 HG LEU 122 - HA ALA 115 far 0 92 0 - 6.7-7.9 HG LEU 122 - HA ALA 116 far 0 84 0 - 6.9-7.9 HB3 GLU 125 - HA ALA 415 far 0 90 0 - 7.2-65.6 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.3-7.5 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.4-7.7 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.7-7.9 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 7.7-8.2 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.9-8.1 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 8.2-8.7 QB ALA 61 - HA ALA 115 far 0 68 0 - 8.3-8.8 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 8.8-9.4 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.3-9.8 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 13 assignments used, quality = 0.99: HG2 PRO 109 + HA ALA 115 OK 91 92 100 99 2.3-2.9 1.8/3887=50, ~1682=39...(16) HB3 PRO 58 + HA ALA 116 OK 82 82 100 99 1.8-2.1 1620/2.1=66, 1.8/2136=46...(15) QB GLU 114 + HA ALA 115 OK 69 76 100 91 3.8-3.8 1282/3.0=55, ~1281=21...(11) QB GLN 59 - HA ALA 116 far 0 77 0 - 6.2-6.5 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.6-6.9 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.6-6.9 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.6-7.0 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.8-6.9 QB GLN 105 - HA ALA 115 far 0 100 0 - 7.8-8.6 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.9-8.0 QG PRO 126 - HA ALA 115 far 0 76 0 - 8.9-11.9 QG PRO 126 - HA ALA 116 far 0 68 0 - 9.8-13.1 QB GLN 59 - HA ALA 115 far 0 85 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 4.07 A increased from 3.62 A): 2 out of 8 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 116 OK 99 100 100 99 3.6-3.9 2.3/2136=63, ~1620=51...(11) HB VAL 119 + HA ALA 116 OK 98 98 100 100 2.6-4.0 3960=86, 2.1/1759=63...(11) HB VAL 119 - HA ALA 115 far 0 92 0 - 5.0-5.6 HG3 GLU 114 - HA ALA 115 far 0 92 0 - 6.4-6.4 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 7.7-8.2 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 8.5-8.6 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.5-9.1 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.98: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.8-2.4 117=93, 176/2.1=66...(15) HE22 GLN 59 + HA ALA 116 OK 63 97 68 96 3.8-4.6 856/2.1=67, ~850=47...(8) QD PHE 92 - HA ALA 116 far 0 93 0 - 4.5-5.0 QD PHE 92 - HA ALA 115 far 0 86 0 - 5.0-5.5 HZ PHE 92 - HA ALA 115 far 0 88 0 - 5.5-5.9 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 6.4-7.2 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.8-7.9 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.96: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.4-3.1 2.2/117=84, 1657/2.1=71...(15) QE PHE 92 + HA ALA 115 OK 74 75 100 99 3.7-4.1 180/2.1=76, ~145=56...(10) QD PHE 50 - HA ALA 116 far 0 100 0 - 9.9-10.2 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 7 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 116 far 0 89 0 - 4.8-5.1 H GLN 59 - HA ALA 115 far 0 81 0 - 9.4-9.7 H GLY 127 - HA ALA 115 far 0 81 0 - 9.5-14.1 H GLN 101 - HA ALA 116 far 0 97 0 - 9.7-10.2 H GLN 101 - HA ALA 115 far 0 91 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.96: H LEU 118 + HA ALA 115 OK 96 97 100 100 3.4-3.6 586=96, 3921/3942=42...(7) H LEU 118 - HA ALA 116 far 0 89 0 - 4.6-4.9 H GLU 114 - HA ALA 115 far 0 99 0 - 5.2-5.3 H GLU 114 - HA ALA 116 far 0 93 0 - 6.7-6.8 H ARG 123 - HA ALA 116 far 0 79 0 - 8.6-9.3 H ARG 123 - HA ALA 115 far 0 87 0 - 9.9-10.7 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 - 5.1-5.2 H GLY 121 - HA ALA 116 far 0 91 0 - 6.4-7.0 H VAL 104 - HA ALA 115 far 0 97 0 - 6.7-7.2 H GLY 121 - HA ALA 115 far 0 97 0 - 7.5-8.1 H VAL 104 - HA ALA 116 far 0 91 0 - 8.3-8.9 H GLY 128 - HA ALA 115 far 0 90 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.8-3.9 1624=91, 1294/2.9=78...(9) QG2 THR 56 + HA GLU 53 OK 66 70 100 94 4.3-4.4 ~2102=37, ~2101=31...(12) QB ALA 116 - HA ALA 417 far 0 96 0 - 9.7-28.0 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.9-10.5 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 7 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.6-2.6 3.0=100 QB ARG 123 - HA ALA 417 far 0 100 0 - 7.0-44.5 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.6-7.9 QB ARG 123 - HA ALA 117 far 0 100 0 - 8.2-9.2 HB VAL 104 - HA ALA 117 far 0 97 0 - 8.4-9.4 QB ARG 123 - HA GLU 53 far 0 98 0 - 8.7-10.2 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 9.4-9.8 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 3 assignments used, quality = 0.60: HB3 ASP 120 + HA ALA 117 OK 60 60 100 99 3.8-4.0 1.8/3900=89, 1485=58...(6) HB3 ASP 120 - HA ALA 417 far 0 60 0 - 5.0-58.4 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.99: HB2 ASP 120 + HA ALA 117 OK 99 100 100 99 3.0-3.3 1492=91, 1.8/1485=59...(6) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.6-4.6 HB2 ASP 120 - HA ALA 417 far 0 100 0 - 6.7-57.1 Violated in 0 structures by 0.00 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.51: HG2 GLN 64 + QB ALA 63 OK 51 54 100 96 3.4-3.5 2339/3.7=57, 895/3.0=42...(7) HB3 ASP 120 - QB ALA 417 far 4 78 5 - 4.4-32.9 HB3 ASP 120 - QB ALA 117 far 0 78 0 - 4.8-5.3 Violated in 1 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA GLU 53 far 0 67 0 - 8.0-8.2 H ALA 61 - HA ALA 117 far 0 71 0 - 9.6-10.1 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 1 assignment used, quality = 0.00: HE21 GLN 71 - QB ALA 63 far 0 61 0 - 8.5-8.8 Violated in 20 structures by 5.76 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.53 A increased from 3.32 A): 2 out of 3 assignments used, quality = 0.97: H ALA 55 + HA GLU 53 OK 84 100 100 84 3.3-3.4 810/3.0=37, 4.7/718=34...(7) H ASP 120 + HA ALA 117 OK 83 96 100 87 3.6-3.8 625=54, 1496/1492=47...(4) H ASP 120 - HA ALA 417 far 0 96 0 - 7.6-57.9 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): 1 out of 6 assignments used, quality = 0.83: H GLY 121 + HB2 LEU 118 OK 83 87 100 96 5.2-5.5 1857/3.0=91, 3909/1.8=45 H GLY 128 - HB2 LEU 118 lone 0 99 35 1 4.1-11.2 H VAL 104 - HB2 LEU 118 far 0 87 0 - 6.2-6.9 H ALA 115 - HB2 LEU 118 far 0 100 0 - 7.1-7.4 H GLY 121 - HB2 LEU 418 far 0 87 0 - 7.1-64.0 H GLY 128 - HB2 LEU 418 far 0 99 0 - 7.8-70.6 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 4 assignments used, quality = 0.00: Violated in 20 structures by 2.54 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.03 A increased from 4.73 A): 2 out of 7 assignments used, quality = 0.98: H VAL 104 + HB3 LEU 118 OK 86 87 100 99 4.8-5.3 3.3/3593=74, 3.0/3586=72...(7) H GLY 121 + HB3 LEU 118 OK 84 87 100 97 4.9-5.1 1857/3.0=83, 3907/1.8=69 H GLY 128 - HB3 LEU 118 far 2 99 3 - 5.4-10.7 H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.9-7.3 H GLY 121 - HB3 LEU 418 far 0 87 0 - 8.1-63.3 H GLY 128 - HB3 LEU 418 far 0 99 0 - 9.0-69.9 Violated in 0 structures by 0.00 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 108 - HG LEU 118 far 0 87 0 - 7.6-8.3 HA LEU 122 - HG LEU 118 far 0 95 0 - 8.0-8.6 HA LEU 122 - HG LEU 418 far 0 95 0 - 8.1-64.3 HB2 SER 111 - HG LEU 118 far 0 96 0 - 8.6-10.4 HA ARG 123 - HG LEU 118 far 0 60 0 - 9.4-10.8 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 9.4-10.0 Violated in 20 structures by 2.43 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 - HG LEU 118 far 0 96 0 - 6.0-6.4 H LEU 122 - HG LEU 418 far 0 96 0 - 8.5-62.0 Violated in 20 structures by 2.36 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.6-1.8 3916/2.1=71, 3921/2.1=67...(11) H GLU 114 - HG LEU 118 far 0 97 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.77 A increased from 4.49 A): 1 out of 5 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 4.5-4.7 3917/2.1=84, 3.0/3888=75...(9) H GLY 121 - HG LEU 118 far 0 97 0 - 5.5-5.9 H VAL 104 - HG LEU 118 far 0 97 0 - 6.4-6.7 H GLY 128 - HG LEU 118 far 0 92 0 - 6.9-13.3 H GLY 121 - HG LEU 418 far 0 97 0 - 8.2-61.1 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 5 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 4.8-5.1 1244/2.1=98, 2.7/3934=94...(10) HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 6.0-7.2 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.6-7.3 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 6.6-7.0 HE22 GLN 107 - QD2 LEU 418 far 0 100 0 - 9.4-37.0 Violated in 0 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.98: HE21 GLN 107 + QD2 LEU 118 OK 97 100 98 100 3.5-4.6 2.7/3934=80, 4.0/3933=63...(14) H GLN 107 + QD2 LEU 118 OK 40 85 48 99 4.7-5.3 3.4/3933=73, 4.5/3934=54...(10) H SER 111 - QD2 LEU 118 far 0 65 0 - 5.3-5.8 HE21 GLN 107 - QD2 LEU 418 far 0 100 0 - 9.8-37.2 Violated in 0 structures by 0.00 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-2.2 3921/2.1=64, 3912/2.1=64...(12) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.2-5.4 H LEU 118 - QD2 LEU 418 far 0 99 0 - 9.4-34.5 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.32 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.7-4.2 3.0/3937=71, 3913/2.1=62...(15) H GLY 128 - QD2 LEU 118 far 5 92 5 - 4.7-11.6 H GLY 121 - QD2 LEU 118 far 0 97 0 - 5.3-6.1 H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.3-6.9 H GLY 121 - QD2 LEU 418 far 0 97 0 - 6.5-35.4 H GLY 128 - QD2 LEU 418 far 0 92 0 - 7.5-40.8 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 4 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 3.0-3.6 2.7/3936=92, 4.0/3935=80...(13) HZ PHE 92 - QD1 LEU 118 poor 12 99 45 28 5.1-6.4 627/1313=27 QD PHE 92 - QD1 LEU 118 lone 0 87 33 2 5.4-6.1 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-4.2 2.7/3936=84, 4.0/3935=69...(13) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.2-3.7 3.4/3935=79, 4.5/3936=58...(10) H SER 111 - QD1 LEU 118 far 0 65 0 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.4-3.5 3916/2.1=72, 3912/2.1=69...(13) H GLU 114 - QD1 LEU 118 far 0 97 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.58 A increased from 4.07 A): 2 out of 6 assignments used, quality = 1.00: H VAL 104 + QD1 LEU 118 OK 96 100 100 96 3.8-4.5 3.0/3941=80, ~3938=41...(6) H ALA 115 + QD1 LEU 118 OK 90 90 100 100 4.2-4.4 3.0/3942=86, 3917/2.1=78...(15) H GLY 128 - QD1 LEU 118 far 0 76 0 - 5.8-10.6 H GLY 121 - QD1 LEU 118 far 0 100 0 - 5.8-6.3 H GLY 128 - QD1 LEU 418 far 0 76 0 - 8.4-40.2 H GLY 121 - QD1 LEU 418 far 0 100 0 - 8.4-34.7 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 2 assignments used, quality = 0.00: H LEU 93 - QD1 LEU 118 far 0 100 0 - 7.3-8.0 H LEU 62 - QD1 LEU 118 far 0 97 0 - 9.8-10.8 Violated in 20 structures by 3.04 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.38 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.98: HA PRO 109 + QD1 LEU 118 OK 98 100 100 98 3.5-4.3 3.6/3940=66, ~3689=38...(11) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 6.5-9.3 HA PRO 126 - QD1 LEU 418 far 0 83 0 - 7.2-38.6 Violated in 1 structures by 0.01 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 6.3-6.7 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 9.1-9.6 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 5.6-6.3 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 6.3-6.7 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 9.1-9.6 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.8-10.1 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 2.6-2.8 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 1.9-2.2 3.2=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.2-7.6 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 10 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 125 - QD2 LEU 418 far 0 100 0 - 4.1-40.2 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 4.5-5.8 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.2-6.3 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.6-7.3 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.0-7.3 HG LEU 122 - QD2 LEU 418 far 0 100 0 - 7.8-35.2 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 8.6-9.6 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 9.2-11.7 HB3 ARG 103 - QD2 LEU 418 far 0 78 0 - 9.7-36.6 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 + QD1 LEU 118 OK 22 65 65 51 2.0-3.5 3.0/3941=27, ~3593=12...(5) HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.0-5.6 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.5-5.4 HB3 GLU 125 - QD1 LEU 418 far 0 100 0 - 6.5-39.5 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.9-7.5 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.9-8.6 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.3-8.7 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 9.1-11.6 HG LEU 122 - QD1 LEU 418 far 0 100 0 - 9.9-34.6 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 97 100 100 97 2.5-2.8 3.2=85, 1303/3921=33...(8) HG2 PRO 109 + QD1 LEU 118 OK 85 92 100 93 2.0-2.8 2.3/3940=44, 3.8/3924=23...(15) QB GLU 114 - QD1 LEU 118 far 0 99 0 - 4.1-4.6 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.4-5.8 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.2-8.7 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 9.0-10.3 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 9.3-10.1 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 9.5-35.9 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 6 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.1-2.3 3.2=100 QB GLU 114 + QD2 LEU 118 OK 78 95 100 83 3.0-3.2 3859/3917=28...(9) HG2 PRO 109 + QD2 LEU 118 OK 39 81 50 96 3.5-4.3 2.3/3689=41, 2.3/3939=40...(15) HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 8.4-36.6 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.5-8.9 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 9.0-9.5 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 6 assignments used, quality = 0.99: QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 1.8-2.5 3935/2.1=71, 2.1/3934=63...(11) QG GLU 125 - QD2 LEU 418 far 0 100 0 - 4.5-26.7 HB2 PRO 126 - QD2 LEU 418 far 0 97 0 - 7.2-38.9 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 7.5-8.2 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 8.6-11.9 QB GLN 107 - QD2 LEU 418 far 0 100 0 - 9.7-21.7 Violated in 0 structures by 0.00 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.2-3.0 2.1/3933=73, 3936/2.1=69...(14) QG GLN 107 - QD2 LEU 418 far 0 100 0 - 8.2-23.2 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 8.3-9.2 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 8.4-8.8 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 6 assignments used, quality = 0.98: QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.7-1.9 3933/2.1=62, 2.1/3936=58...(12) QG GLU 125 - QD1 LEU 418 far 0 100 0 - 6.2-26.1 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 6.3-7.2 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.6-9.7 HB2 PRO 126 - QD1 LEU 418 far 0 97 0 - 9.0-38.3 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 9.1-11.8 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 4 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.3 2.1/3935=77, 3934/2.1=68...(14) QG GLN 107 - QD1 LEU 418 far 0 100 0 - 8.8-22.6 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 9.3-9.6 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 9.5-10.0 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 11 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 2.1-2.8 3942/2.1=80, 3888/2.1=65...(15) QA GLY 121 - QD2 LEU 418 far 3 68 5 - 4.0-22.1 QA GLY 127 - QD2 LEU 418 far 0 89 0 - 4.7-26.8 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 5.5-6.6 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.5-5.7 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 6.1-9.3 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.4-6.9 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 6.5-7.0 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.8-7.3 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.4-9.2 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.71 A increased from 3.96 A): 1 out of 9 assignments used, quality = 0.88: HA VAL 104 + QD2 LEU 118 OK 88 89 100 99 4.2-4.7 3586/3.2=55, 3941/2.1=52...(11) QA GLY 128 - QD2 LEU 118 far 11 73 15 - 4.3-12.0 HD2 PRO 126 - QD2 LEU 418 far 0 99 0 - 6.4-40.8 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.6-7.3 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.8-7.0 QA GLY 128 - QD2 LEU 418 far 0 73 0 - 7.9-26.0 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 7.9-10.7 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.7-9.2 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 3.4-4.7 3940/2.1=87, 3.0/3689=51...(15) Violated in 2 structures by 0.03 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.74: HD2 PRO 109 + QD1 LEU 118 OK 74 76 100 98 2.0-3.8 3939/2.1=52, 3.6/3924=39...(15) Violated in 2 structures by 0.01 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.92: HA VAL 104 + QD1 LEU 118 OK 92 99 100 92 1.7-2.0 3586/3.2=38...(11) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.8-7.6 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.4-7.7 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.6-8.9 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 8.9-9.8 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 9.1-10.3 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 8 assignments used, quality = 0.96: HA ALA 115 + QD1 LEU 118 OK 96 99 100 97 1.8-2.1 3937/2.1=53, 3888/2.1=53...(15) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.2-5.1 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.8-5.6 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.1-5.6 QA GLY 127 - QD1 LEU 418 far 0 76 0 - 5.2-26.2 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 6.6-8.4 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.7-8.2 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 5.25 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.83: HA VAL 119 + HG LEU 118 OK 83 100 100 84 4.7-5.2 ~1311=53, ~1310=48, ~1313=32 Violated in 0 structures by 0.00 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 103 - HA VAL 119 far 0 85 0 - 4.6-5.3 HG LEU 96 - HA VAL 119 far 0 76 0 - 4.9-7.1 QB ALA 61 - HA VAL 119 far 0 100 0 - 7.9-8.6 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 9.2-9.8 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 9.3-10.8 Violated in 20 structures by 0.76 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.90 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.6-4.7 1879=97, 1.8/1882=89...(10) HG12 ILE 100 - HA VAL 119 far 8 100 8 - 5.4-6.0 Violated in 0 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 4 out of 8 assignments used, quality = 0.97: QG2 ILE 100 + HA VAL 119 OK 76 100 100 76 2.3-2.8 1610/3.2=40, 3.2/2730=27...(6) QD1 LEU 122 + HA VAL 119 OK 57 63 100 91 1.8-2.3 4006=51, 2.1/4002=41...(7) QD2 LEU 122 + HA VAL 119 OK 43 60 78 93 2.5-4.4 2.1/4006=58, 2.1/4002=41...(7) QD1 ILE 100 + HA VAL 119 OK 40 89 90 50 3.2-3.9 2730=30, 3472/3948=17...(4) QQG VAL 104 - HA VAL 119 far 12 71 18 - 2.9-4.8 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.8-5.9 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 6.3-7.1 QD2 LEU 118 - HA VAL 419 far 0 87 0 - 9.1-33.9 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 4.0-4.5 3319/3.2=88, 1754/3.2=86...(12) 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 4.0-5.5 1744/3.2=95, 1753/3.2=92...(12) Violated in 3 structures by 0.01 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.8-3.4 1744=92, 2.1/3951=67...(15) Violated in 3 structures by 0.01 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 - QG1 VAL 119 far 0 100 0 - 5.2-5.8 Violated in 20 structures by 1.43 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.7-3.3 3319=87, 2.1/3949=62...(14) Violated in 3 structures by 0.01 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.59: HG LEU 96 + QG1 VAL 119 OK 59 85 70 98 2.6-4.9 2.1/3951=71, 2.1/3949=69...(9) HB2 LEU 122 - QG1 VAL 119 poor 20 99 20 - 3.7-6.2 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 6.1-8.3 Violated in 15 structures by 0.47 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: HG12 ILE 100 - QG1 VAL 119 far 5 100 5 - 4.5-6.2 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 4.8-6.9 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 8.6-10.0 Violated in 20 structures by 0.89 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 1 out of 10 assignments used, quality = 0.60: HG LEU 122 + QG2 VAL 119 OK 60 87 78 89 3.4-5.2 4002/3.2=43, ~4006=32...(8) HB VAL 104 - QG2 VAL 119 poor 14 95 35 42 4.1-6.3 3589/1754=42 QB ARG 123 - QG2 VAL 119 far 4 81 5 - 4.3-5.1 HG LEU 118 - QG2 VAL 119 far 0 87 0 - 5.4-5.9 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 7.3-9.5 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 7.6-8.1 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 7.8-8.4 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 8.1-8.7 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 8.2-10.5 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 9.7-10.5 Violated in 4 structures by 0.19 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.54 A increased from 3.82 A): 2 out of 3 assignments used, quality = 0.89: HG LEU 96 + QG2 VAL 119 OK 85 85 100 100 3.1-4.4 3952/2.1=95, 2.1/1753=94...(9) HB2 LEU 122 + QG2 VAL 119 OK 29 99 30 99 3.3-5.9 1882/3.2=62, 3.0/3955=62...(8) HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: QB TYR 52 + QG2 VAL 119 OK 99 100 100 99 4.5-5.0 2.3/250=86, 4.0/238=71...(5) HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 3.9-4.9 1491=84, 804/806=81...(6) Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.31 A increased from 3.12 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 116 + QG1 VAL 119 OK 97 98 100 99 1.8-3.5 3883=57, 3960/2.1=53...(12) HA ALA 115 + QG1 VAL 119 OK 35 81 80 55 3.7-4.2 3883=31, 584/1312=16...(4) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.5-8.1 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 4.23 A increased from 3.56 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 116 + HB VAL 119 OK 98 98 100 99 2.6-4.0 1759/2.1=71, 3959/2.1=62...(11) HA ALA 115 - HB VAL 119 far 0 81 0 - 5.0-5.6 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.0-3.6 616=99, 3995/4006=77...(11) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.8 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 1 assignment used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HZ PHE 92 + HB VAL 119 OK 99 99 100 100 2.4-3.9 169=97, 174/2.1=95...(13) HE22 GLN 59 - HB VAL 119 far 0 90 0 - 5.5-8.0 QD PHE 92 - HB VAL 119 far 0 83 0 - 5.7-6.2 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-2.7 1309=90, 1312/2.1=75...(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 1 assignment used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.7-4.1 3981/2.1=73, 3970/2.1=67...(9) Violated in 5 structures by 0.01 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.98: H VAL 119 + QG1 VAL 119 OK 98 99 100 100 1.7-2.6 1312=96, 1309/2.1=56...(11) H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.4-11.5 H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 4.18 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 1.9-4.1 807=94, 3981/2.1=79...(10) H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.8-9.6 H ASP 120 - QG1 VAL 419 far 0 95 0 - 9.5-30.3 Violated in 0 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.92: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.7-2.8 174=92, 2.2/163=66...(15) HE22 GLN 59 - QG1 VAL 119 far 12 99 13 - 4.0-7.0 QD PHE 92 - QG1 VAL 119 far 0 97 0 - 4.2-4.7 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 4.8-7.1 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.6-7.3 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 2.5-3.0 163=99, 2.2/174=69...(18) Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 2.3-3.0 238=94, 2.2/250=71...(17) Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 3.8-4.4 238/2.1=95, 240/3949=83...(11) Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.92: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 2.7-3.6 181=89, 3972/2.1=80...(16) QD PHE 92 - QG2 VAL 119 far 0 97 0 - 5.1-5.8 HE22 GLN 59 - QG2 VAL 119 far 0 99 0 - 5.9-6.6 H LEU 96 - QG2 VAL 119 far 0 63 0 - 6.4-6.7 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 3.4-4.2 163/2.1=92, 2.2/181=85...(17) QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.99: H LEU 122 + QG2 VAL 119 OK 99 100 100 100 4.1-4.7 616/3.2=85, 1328/2.1=70...(7) HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 7.2-7.7 Violated in 0 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 3.7-3.8 1312/2.1=89, 4.1=88...(11) 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 = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 3.0-3.4 806=95, 3968/2.1=67...(12) H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 122 - QA GLY 421 far 0 100 0 - 5.5-48.3 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 6.1-42.7 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.3-8.1 H LEU 122 - QA GLY 106 far 0 70 0 - 9.3-10.4 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 5 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100 H GLY 121 - QA GLY 421 far 5 99 5 - 4.2-47.2 H VAL 104 - QA GLY 106 far 0 69 0 - 5.6-5.9 H ALA 115 - QA GLY 421 far 0 71 0 - 7.9-42.6 H VAL 104 - QA GLY 121 far 0 99 0 - 8.6-9.4 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 2 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 122 - HA LEU 422 far 0 100 0 - 9.4-68.2 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 3.2-3.4 3.6=98, 603/3.0=58...(7) 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 2 assignments used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.4-2.7 1326=86, 1324/3.0=66...(19) H LEU 122 - HB2 LEU 422 far 0 97 0 - 8.9-66.2 Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.6-3.7 3.9=100 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.9-12.5 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 1.9-2.3 1324=99, 1326/3.0=74...(17) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 8.0-9.6 H LEU 122 - HG LEU 422 far 0 100 0 - 10.0-64.7 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.46 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 3.0-4.5 593/1324=77, 3.6/563=67...(11) H LEU 118 - HG LEU 122 far 0 100 0 - 5.3-6.1 H LEU 118 - HG LEU 422 far 0 100 0 - 9.3-61.4 Violated in 1 structures by 0.00 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 - HG LEU 122 far 0 99 0 - 5.7-9.6 H ALA 115 - HG LEU 122 far 0 95 0 - 9.3-10.3 Violated in 20 structures by 3.12 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.4-3.6 1324/2.1=91, 3995/2.1=75...(19) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.6-10.2 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 8.3-10.1 H PHE 47 - QD2 LEU 86 far 0 78 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 5.00 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 3.1-4.8 3989/2.1=87, 593/3991=74...(12) H LEU 118 - QD2 LEU 122 far 8 100 8 - 5.3-7.0 H GLN 82 - QD2 LEU 86 far 0 65 0 - 6.1-8.4 H LEU 118 - QD2 LEU 422 far 0 100 0 - 9.2-34.3 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 = 0.93: H ARG 103 + QD1 LEU 122 OK 93 99 100 94 3.4-4.1 3560/4007=55...(10) H ILE 100 - QD1 LEU 122 far 7 100 8 - 4.5-6.0 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.58 A increased from 3.37 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.3-3.6 1324/2.1=81...(19) H LEU 122 - QD1 LEU 422 far 0 97 0 - 8.4-36.5 Violated in 2 structures by 0.01 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 3 assignments used, quality = 0.00: H GLY 128 - QD1 LEU 122 far 0 99 0 - 5.1-8.4 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.3-8.0 H GLY 128 - QD1 LEU 422 far 0 99 0 - 8.1-41.3 Violated in 20 structures by 1.93 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 - QD2 LEU 86 far 0 100 0 - 6.6-9.4 H LEU 68 - QD2 LEU 86 far 0 60 0 - 9.5-10.9 Violated in 20 structures by 4.53 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 4.5-8.8 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HB3 LEU 122 OK 45 81 88 64 2.5-4.1 4012/3.2=14, 3.0/4000=12...(13) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 6.4-11.1 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 56 65 100 85 2.4-3.5 568/1.8=26, 4011/3.2=25...(14) HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.3-7.6 HB3 GLU 125 - HB3 LEU 122 far 0 99 0 - 5.4-7.9 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.3-7.9 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.5 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 100 1.8-3.2 4006/2.1=87, 616/1324=69...(8) Violated in 0 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.95 A increased from 4.40 A): 1 out of 7 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 4.0-4.8 3607=99, 2.9/1324=96...(16) QA GLY 127 - HG LEU 122 far 5 95 5 - 4.9-8.2 HA ALA 115 - HG LEU 122 far 0 87 0 - 6.7-7.9 QA GLY 121 - HG LEU 422 far 0 78 0 - 6.9-47.5 QA GLY 127 - HG LEU 422 far 0 95 0 - 7.4-52.2 QA GLY 106 - HG LEU 122 far 0 100 0 - 7.4-9.3 HA GLN 105 - HG LEU 122 far 0 85 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.74 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 118 + HG LEU 122 OK 92 100 100 92 3.4-4.7 3.0/4017=70, 619/1318=62...(5) HA ARG 103 - HG LEU 122 far 0 96 0 - 6.1-7.2 HA LEU 118 - HG LEU 422 far 0 100 0 - 7.9-63.6 Violated in 0 structures by 0.00 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.68: HA ILE 100 + QD1 LEU 122 OK 68 96 100 71 1.9-3.5 425=21, 238/3994=18...(11) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.9-5.4 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.7-6.9 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 5.9-22.4 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 9.0-9.6 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.4-10.7 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 = 0.92: HA VAL 119 + QD1 LEU 122 OK 92 100 100 92 1.8-2.3 4002/2.1=48, 616/3995=39...(8) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 3.3-3.7 4008/2.1=77...(20) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.1-6.5 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 8.7-9.7 QD ARG 103 - QD1 LEU 422 far 0 100 0 - 9.9-23.9 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 = 0.96: QD ARG 103 + QD2 LEU 122 OK 96 100 100 96 1.9-3.8 4007/2.1=58, 2.5/4038=30...(17) HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.1-8.4 HA LEU 73 - QD2 LEU 86 far 0 72 0 - 5.3-7.8 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 7.0-8.7 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 8.4-9.3 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 9.7-12.2 Violated in 4 structures by 0.02 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.4 3.2=97, 4013/2.1=66...(19) HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 3.9-7.5 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 8.2-10.5 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 9.1-10.4 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 68 83 100 82 1.9-3.2 3.4/4008=25, 4015/2.1=19...(15) HB VAL 104 - QD2 LEU 122 far 0 60 0 - 3.7-5.7 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 4.9-6.9 HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 5.1-7.2 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.6-8.7 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.9-8.2 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 8.4-11.2 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 8.4-10.2 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 8.8-9.5 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 9.4-11.1 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.18 A increased from 2.82 A): 2 out of 7 assignments used, quality = 0.98: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.1-3.2 3.2=100 HG2 ARG 103 + QD2 LEU 122 OK 61 65 100 94 2.3-3.2 2.5/4008=48, 3555=26...(16) HG LEU 96 - QD2 LEU 122 far 0 93 0 - 4.7-9.3 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 7.6-8.8 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 7.6-10.7 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 8.0-8.3 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-2.7 3.2=83, 1.8/4014=78...(20) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 4.7-6.0 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.7-7.1 HB3 LEU 122 - QD1 LEU 422 far 0 100 0 - 9.5-37.8 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 97 2.0-2.4 3.2=55, 1.8/4013=52...(18) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.2-7.0 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.4-8.2 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.8-8.7 HB2 LEU 122 - QD1 LEU 422 far 0 85 0 - 8.4-37.8 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 10 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 50 65 100 76 1.8-2.0 4011/2.1=18, 3.4/4007=17...(17) HB VAL 104 - QD1 LEU 122 poor 14 78 78 24 2.4-3.9 456=9, 728/726=9, 3.0/452=8 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.7-4.4 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 6.1-7.3 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 6.8-8.4 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 8.1-9.2 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 8.9-41.5 HG LEU 118 - QD1 LEU 422 far 0 98 0 - 9.7-34.5 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 9.9-35.9 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 6.2-8.1 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.61: HB3 LEU 118 + HG LEU 122 OK 61 76 100 80 2.7-4.3 3.0/4004=58, 540=34...(4) QB ALA 102 - HG LEU 122 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 0 100 0 - 3.3-5.6 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 3.5-5.2 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 9.9-35.9 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 99 100 100 99 2.0-2.4 3.2=99 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 99 2.1-2.7 3.2=99 QD1 ILE 100 - HB3 LEU 122 poor 10 89 30 36 2.5-4.8 2730/1879=16, 2722=5...(7) QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.4-6.5 QD1 LEU 122 - HB3 LEU 422 far 0 99 0 - 9.5-37.8 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 3 out of 5 assignments used, quality = 0.99: QD1 ILE 100 + HA ARG 123 OK 97 100 100 97 2.0-4.0 3484=69, 2729/1235=56...(8) QD2 LEU 122 + HA ARG 123 OK 68 99 70 98 2.6-6.0 3992/2.9=52, 934=51...(12) QG2 ILE 100 + HA ARG 123 OK 42 71 95 63 3.9-5.6 3.2/3484=44, ~4039=21...(5) QD1 LEU 122 - HA ARG 123 far 0 99 0 - 5.1-5.8 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.5-8.3 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 2.1-2.3 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 9.6-10.4 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 2.2-2.5 2.5=100 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.0-7.5 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 5.6-8.2 HB ILE 100 - QD ARG 123 far 0 97 0 - 6.7-7.4 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.5 2.6=100 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 7.3-8.2 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 8.3-9.2 HB VAL 104 - QD ARG 123 far 0 99 0 - 8.4-11.0 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.85 A increased from 3.62 A): 1 out of 1 assignment used, quality = 0.92: QG2 VAL 119 + QD ARG 123 OK 92 99 100 93 3.6-3.7 1756=75, 1761/4027=46...(4) Violated in 0 structures by 0.00 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.96: QD1 ILE 100 + QD ARG 123 OK 96 97 100 100 3.2-3.9 2729=97, 4036/2.5=37...(9) QD2 LEU 122 - QD ARG 123 far 5 100 5 - 4.0-7.7 QD1 LEU 122 - QD ARG 123 far 0 100 0 - 5.9-6.9 QQG VAL 104 - QD ARG 123 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.92: HA ASP 120 + QD ARG 123 OK 92 98 100 93 2.6-3.7 4032/2.5=47, 4035/2.5=43...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 8.8-9.6 Violated in 5 structures by 0.01 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.55: QG GLU 54 + QD ARG 123 OK 55 100 100 55 3.3-4.0 231/4040=35...(3) HG2 PRO 58 - QD ARG 123 far 7 100 8 - 4.6-6.3 HB VAL 119 - QD ARG 123 far 0 99 0 - 5.9-6.6 HG2 PRO 97 - QD ARG 123 far 0 81 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.5 2.6=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 3.3-4.4 4027/2.6=74, 4035/2.5=70...(5) HA GLU 125 - QB ARG 123 far 0 60 0 - 6.6-7.1 Violated in 1 structures by 0.01 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.99: HA ASP 120 + HG3 ARG 123 OK 99 100 100 99 2.0-4.4 4027/2.5=81, 4035/1.8=76...(5) HA GLU 125 - HG3 ARG 123 far 0 76 0 - 8.1-9.4 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 8.3-9.6 Violated in 2 structures by 0.00 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.6 1232=100, 4034/1.8=75...(13) HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.2-6.5 HA LEU 122 - HG3 ARG 103 far 0 83 0 - 5.4-7.9 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 7.2-8.3 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.4 1231=92, 1232/1.8=76...(12) HA LEU 122 - HG2 ARG 103 far 6 80 8 - 3.6-6.4 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.5-6.3 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 5.8-6.7 HA PRO 75 - HG LEU 86 far 0 67 0 - 9.2-11.7 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 9.3-10.0 HB2 SER 111 - HG LEU 86 far 0 71 0 - 9.5-11.3 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 1.9-3.0 4032/1.8=76, 4027/2.5=74...(6) HA GLU 125 - HG2 ARG 103 far 0 54 0 - 6.8-8.1 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 8.4-9.4 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 3 out of 10 assignments used, quality = 0.92: QD1 ILE 100 + HG3 ARG 123 OK 71 100 98 73 2.3-3.1 2729/2.5=43...(5) QD2 LEU 122 + HG3 ARG 103 OK 61 96 68 94 3.4-4.5 4008/2.5=51, 3555/1.8=31...(16) QD2 LEU 122 + HG3 ARG 123 OK 28 99 58 50 2.1-6.8 934/1232=28...(3) QG2 ILE 100 - HG3 ARG 123 poor 19 71 28 - 3.7-4.3 QD1 LEU 122 - HG3 ARG 103 far 0 97 0 - 3.9-4.5 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.5-5.9 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 5.0-5.4 QQG VAL 104 - HG3 ARG 103 far 0 98 0 - 5.2-5.8 QG2 ILE 100 - HG3 ARG 103 far 0 67 0 - 5.3-5.6 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 9 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 4.1-7.0 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 5.5-6.7 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 6.0-7.8 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 6.1-6.9 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 6.6-7.0 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 6.9-8.2 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 3 out of 11 assignments used, quality = 0.98: QD2 LEU 122 + HG2 ARG 103 OK 87 97 100 90 2.3-3.2 4008/2.5=45, 3050=24...(15) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 58 97 65 92 3.3-3.8 4007/2.5=38...(16) QD1 ILE 100 - HG2 ARG 123 far 14 97 15 - 2.7-4.6 QD2 LEU 122 - HG2 ARG 123 far 5 100 5 - 3.2-6.6 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.1-4.5 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 5.1-6.0 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 5.1-6.2 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 7.0-8.2 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 4.18 A increased from 3.34 A): 2 out of 7 assignments used, quality = 0.97: QD1 ILE 100 + QB ARG 123 OK 94 99 100 95 3.6-4.6 2729/2.6=67, 3484/2.5=52...(9) QD2 LEU 122 + QB ARG 123 OK 55 85 70 93 3.7-6.4 934/2.5=45, 3992/3.5=37...(11) QG2 ILE 100 - QB ARG 123 far 0 95 0 - 5.2-5.7 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 5.7-6.4 QD2 LEU 118 - QB ARG 423 far 0 63 0 - 6.8-20.1 QQG VAL 104 - QB ARG 123 far 0 92 0 - 7.2-8.3 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 52 + QD ARG 123 OK 98 99 100 99 3.8-4.4 238/4025=83, 231/4028=77 Violated in 0 structures by 0.00 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 4.1-4.7 4044/2.5=81, 4043/2.5=80...(11) H LEU 118 - QD ARG 123 far 0 99 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 2 out of 2 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 5.2-5.9 3.0/4027=96, 806/4025=85...(5) H ALA 55 + QD ARG 123 OK 63 97 90 72 5.2-6.2 809/4028=71 Violated in 0 structures by 0.00 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 2.5-3.5 4044/1.8=78, 4048/2.5=74...(11) H ARG 123 - HG3 ARG 103 far 0 88 0 - 7.8-9.3 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.0-3.2 1301=76, 4043/1.8=73...(11) H ARG 123 - HG2 ARG 103 far 0 86 0 - 6.2-7.6 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.3-8.8 H LEU 118 - HG2 ARG 423 far 0 93 0 - 9.6-59.9 H LEU 118 - HG2 ARG 103 far 0 87 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.9 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 2.8-3.5 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 4 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.2-2.6 3.5=96, 1301/2.5=53...(14) H LEU 118 - QB ARG 423 far 0 76 0 - 7.8-44.6 H LEU 118 - QB ARG 123 far 0 76 0 - 8.8-9.7 H GLU 114 - QB ARG 423 far 0 85 0 - 9.3-39.5 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.4=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 3 assignments used, quality = 0.89: HB2 ARG 124 + QD ARG 124 OK 89 99 100 90 2.0-2.8 1.8/4052=62, 3.4=54...(5) HB3 GLU 113 - QD ARG 424 far 0 65 0 - 7.9-42.6 HB3 PRO 109 - QD ARG 424 far 0 100 0 - 9.9-44.8 Violated in 1 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 2 assignments used, quality = 0.94: HB3 ARG 124 + QD ARG 124 OK 94 100 100 94 2.0-2.9 1.8/4051=70, 3.4=61...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.6-8.0 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 0 78 0 - 4.7-6.7 HB ILE 100 - QG ARG 124 far 0 92 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 GLU 113 - QG ARG 424 far 0 65 0 - 8.7-41.0 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 8.8-9.8 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 2.7-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 8.1-9.0 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 3.0-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 7.3-8.2 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.5-8.1 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 2.7-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 1 assignment used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 4.4-4.8 2.1/4062=92, 4064/1.8=79...(33) Violated in 0 structures by 0.00 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 3.7-3.8 3331/3.0=80, 3323=77...(33) Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 7 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 56 64 100 88 2.3-2.4 3.0=52, ~437=24...(10) QG PRO 126 - HB3 GLU 125 far 0 100 0 - 3.9-6.2 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 5.2-5.5 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.7-7.0 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 1 out of 1 assignment used, quality = 0.55: QD2 LEU 96 + HB3 GLN 101 OK 55 61 90 100 5.8-6.1 2.1/4065=88, 4060/1.8=84...(28) Violated in 20 structures by 0.41 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 5.02 A increased from 4.73 A): 1 out of 1 assignment used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.7-4.8 4062/1.8=87, 3331/3.0=85...(30) 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 2.7-3.0 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 HB2 ARG 74 - HG3 GLU 76 lone 0 69 33 0 2.4-6.1 HG LEU 122 - QG GLU 125 far 0 100 0 - 6.7-9.6 HG LEU 118 - QG GLU 425 far 0 100 0 - 7.4-50.8 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 8.5-9.8 HB3 GLU 113 - QG GLU 425 far 0 85 0 - 8.7-46.2 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 4 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 - 4.4-5.4 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.6-7.2 QB GLU 99 - QG GLU 125 far 0 83 0 - 9.0-10.5 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 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.7-5.9 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 5.9-7.2 QB GLN 107 - HB3 GLU 425 far 0 99 0 - 6.0-51.5 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 6 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 - HB2 GLU 425 far 0 99 0 - 4.5-52.4 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.9-5.0 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.3-7.3 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.6-10.4 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 10.0-12.8 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 3.1-3.2 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 3.5-3.8 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 2.8-2.9 4.1=87, 4074/1.8=82...(16) H GLY 127 - HB3 GLU 125 far 0 89 0 - 4.6-8.0 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.2-2.3 1134=73, 4073/1.8=65...(18) H GLY 127 - HB2 GLU 125 far 0 89 0 - 4.3-8.1 H GLY 127 - HB2 GLU 425 far 0 89 0 - 9.4-75.6 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 4 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.7 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA PRO 126 - HB3 PRO 426 far 0 99 0 - 8.8-73.2 HA PRO 126 - HB2 PRO 409 far 0 95 0 - 9.3-65.3 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 4.18 A increased from 3.52 A): 1 out of 10 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-4.0 3.0=100 QA GLY 128 - HB3 PRO 126 far 9 73 13 - 4.1-8.0 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.4-6.1 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.8-5.9 QA GLY 128 - HB3 PRO 426 far 0 73 0 - 6.6-56.6 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 6.7-8.1 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.3-7.4 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 7.6-16.0 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.0-8.1 HD2 PRO 126 - HB2 PRO 409 far 0 95 0 - 9.4-67.1 Violated in 0 structures by 0.00 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 4.15 A increased from 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.9-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 8.2-8.7 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 2 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD3 PRO 426 far 0 71 0 - 9.1-66.6 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.4-5.5 HA PRO 109 - HD2 PRO 426 far 0 71 0 - 8.0-68.4 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 3 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA PRO 109 - QG PRO 426 far 0 89 0 - 8.8-49.6 HA PRO 126 - QG PRO 426 far 0 99 0 - 9.7-54.7 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 = 0.79: HA GLU 125 + HD3 PRO 126 OK 79 100 90 88 2.2-3.8 4083/1.8=65, 3.8=48...(7) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 8.1-10.1 Violated in 3 structures by 0.12 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.81: HA GLU 125 + HD2 PRO 126 OK 81 100 90 91 1.9-4.0 4082/1.8=69, 3.8=51...(7) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 8.0-11.1 Violated in 3 structures by 0.15 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 7.4-8.0 H GLN 105 - HB3 PRO 126 far 0 99 0 - 8.3-9.7 Violated in 20 structures by 3.23 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 3.6-4.3 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 8.1-8.3 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 3.0-3.1 656/1.8=78, 4.2=70...(24) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.70 A increased from 4.42 A): 1 out of 3 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 4.1-4.5 4096/1.8=93, 1198/3.5=64...(27) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 8.7-8.9 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 5.04 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.76: QB ALA 102 + HG3 GLN 101 OK 76 76 100 100 4.7-4.9 2.1/4094=88, 3.0/4104=73...(10) Violated in 0 structures by 0.00 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 4.5-4.7 3503/1.8=93...(27) 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 = 0.85: QQG VAL 104 + HG3 GLN 101 OK 81 83 100 98 3.5-3.8 3596/1.8=64...(11) HB3 LEU 96 + HG3 GLN 101 OK 22 63 35 100 4.4-5.2 1.8/4090=60, ~4096=57...(28) QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 6.2-6.3 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.6-7.8 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 7.5-9.2 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 8.2-8.3 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.70: HA ALA 102 + HG3 GLN 101 OK 70 71 100 99 4.1-4.2 2.1/4091=59, 2.9/4104=59...(11) HA PRO 98 - HG3 GLN 101 far 0 100 0 - 5.4-5.7 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.7-7.9 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 4.24 A increased from 3.77 A): 1 out of 8 assignments used, quality = 0.42: HA ALA 102 + QG GLN 105 OK 42 43 100 99 3.6-4.1 1588=71, 1587/2.1=63...(9) HA ALA 102 - HG2 GLN 101 far 0 71 0 - 5.3-5.5 HA PRO 98 - HG2 GLN 101 far 0 100 0 - 6.2-6.4 HA ARG 103 - QG GLN 105 far 0 43 0 - 6.6-6.8 HA PRO 98 - QG GLN 105 far 0 70 0 - 7.7-8.3 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.2-8.4 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 8.7-8.7 HA GLU 99 - QG GLN 105 far 0 69 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.71: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 2.6-2.8 3.2/3503=52, 4090/1.8=50...(26) HB2 LEU 96 - QG GLN 105 far 0 43 0 - 6.8-7.4 HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 7.8-8.1 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 9.3-11.5 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 102 - QG GLN 105 far 0 46 0 - 4.8-5.2 QB ALA 102 - HG2 GLN 101 far 0 76 0 - 5.7-5.9 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 8.2-9.5 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 9.4-10.0 Violated in 20 structures by 0.78 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 92 100 100 92 2.5-2.6 437=64, 3.0/656=25...(16) HG3 GLN 101 - QG GLN 105 far 0 70 0 - 3.6-4.3 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 6.2-6.8 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 8.4-8.5 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 8.9-9.1 QB GLU 99 - QG GLN 105 far 0 66 0 - 9.9-10.2 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 3 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.3-2.4 3.0=100 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 6.4-6.8 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 7.5-7.7 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 4.1-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 89 97 100 92 2.5-3.6 1229=53, 1228/1.8=43...(7) Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A): 1 out of 3 assignments used, quality = 0.97: H LEU 96 + HG3 GLN 101 OK 97 97 100 100 5.4-5.6 1183/1.8=92, 1184/3.0=84...(10) QD PHE 92 - HG3 GLN 101 far 0 99 0 - 8.3-8.6 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 9.3-9.8 Violated in 17 structures by 0.04 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 = 1.00: H ARG 103 + HG3 GLN 101 OK 100 100 100 100 5.5-5.7 230/4104=81, 3.6/4094=80...(7) H ILE 100 - HG3 GLN 101 far 0 100 0 - 6.9-6.9 Violated in 19 structures by 0.11 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 3.5-3.5 3.5=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 3.8-4.0 1214/3.0=85, 3.6/4089=72...(11) H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.83 A increased from 4.07 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 4.6-4.6 1134/3.0=94, 1135/3.0=92...(16) Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 3.7-3.7 3.5=100 HE22 GLN 105 + HG2 GLN 101 OK 87 97 100 90 2.0-3.7 1228=45, 1.7/1221=35...(9) HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.3-3.3 2.9=100 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.7-2.8 3.5=100 H ALA 95 - HG2 GLN 101 far 0 97 0 - 5.3-5.4 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 6.8-7.4 H ALA 95 - QG GLN 105 far 0 65 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.91 A increased from 4.37 A): 2 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 4.6-4.7 1214/3.0=90, 4104/1.8=85...(9) H GLY 106 + QG GLN 105 OK 63 63 100 100 4.6-4.7 4.6=100 H ALA 102 - QG GLN 105 far 5 70 8 - 5.5-6.0 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.7-8.0 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 2 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 4.2-4.2 1134/3.0=84, 1135/3.0=82...(16) H GLN 101 - QG GLN 105 far 0 70 0 - 7.0-7.5 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 1 assignment used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 52 OK 99 100 100 99 1.9-2.1 1.8/241=55, 2.3/245=48...(17) HA GLU 54 - QD TYR 52 far 0 97 0 - 4.5-4.6 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 6.4-6.6 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 7.0-7.2 QA GLY 128 - QD TYR 52 far 0 87 0 - 9.3-15.8 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.4-10.0 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.8-10.2 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 3 assignments used, quality = 0.89: HA TYR 52 + QD TYR 52 OK 89 100 100 89 2.3-2.5 3.7=47, 2.9/62=26...(9) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 5.5-5.7 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + QD TYR 52 OK 94 96 100 99 3.1-3.4 46/2.2=80, 1605/244=65...(8) 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 4 assignments used, quality = 0.00: HB THR 56 - QD TYR 52 far 0 73 0 - 6.3-6.6 HA THR 56 - QD TYR 52 far 0 95 0 - 7.4-7.6 HA ALA 55 - QD TYR 52 far 0 95 0 - 8.0-8.1 HA ALA 117 - QD TYR 52 far 0 71 0 - 9.7-10.3 Violated in 20 structures by 2.21 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 58 + QE TYR 52 OK 98 99 100 98 2.0-2.2 2.3/230=52, 42/2.2=51...(11) Violated in 0 structures by 0.00 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 - QE TYR 52 far 0 73 0 - 6.1-6.4 HA THR 56 - QE TYR 52 far 0 95 0 - 6.4-6.6 HA ALA 55 - QE TYR 52 far 0 95 0 - 6.8-7.0 HA ALA 117 - QE TYR 52 far 0 71 0 - 8.3-8.8 Violated in 20 structures by 1.66 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.70 A increased from 3.48 A): 1 out of 2 assignments used, quality = 0.90: HD2 PRO 58 + QE TYR 52 OK 90 92 100 97 3.3-3.5 3.0/230=54, 3.6/46=53...(8) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.5-4.7 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.26 A increased from 3.07 A): 2 out of 7 assignments used, quality = 1.00: HD2 PRO 97 + QE TYR 52 OK 98 99 100 99 3.4-3.7 40/2.2=64, 1.8/228=44...(16) HA GLU 54 + QE TYR 52 OK 97 99 100 98 3.1-3.2 2183=66, 101/231=45...(12) HD3 PRO 58 - QE TYR 52 far 0 97 0 - 4.2-4.4 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.8-8.0 QA GLY 128 - QE TYR 52 far 0 95 0 - 7.9-14.5 HA VAL 104 - QE TYR 52 far 0 63 0 - 8.8-9.5 HA GLU 113 - QE TYR 52 far 0 65 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.30 A increased from 3.10 A): 1 out of 1 assignment used, quality = 0.66: HA TRP 72 + HD1 TRP 72 OK 66 85 100 78 3.1-3.2 4.6=36, 1632/1651=31...(6) Violated in 0 structures by 0.00 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.84 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.77: HA PRO 40 + HD1 TRP 72 OK 77 99 100 78 2.3-3.7 2.2/1567=51...(4) Violated in 0 structures by 0.00 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 41 - HD1 TRP 72 poor 20 99 43 47 4.8-6.3 160/54=47 Violated in 20 structures by 0.76 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 - 6.7-8.5 HA ALA 43 - HD1 TRP 72 far 0 100 0 - 7.1-7.5 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 8.6-9.4 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 9.5-9.9 Violated in 20 structures by 1.87 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 5.17 A increased from 4.13 A): 1 out of 1 assignment used, quality = 0.87: H ARG 44 + HD1 TRP 72 OK 87 87 100 100 4.5-5.2 647=80, 716/1651=73...(7) Violated in 2 structures by 0.00 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H ILE 100 - QE TYR 52 far 0 81 0 - 5.7-6.1 H ARG 103 - QE TYR 52 far 0 90 0 - 8.5-8.9 Violated in 20 structures by 1.70 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H ALA 63 - QE TYR 52 far 0 87 0 - 8.0-8.2 H ALA 117 - QE TYR 52 far 0 93 0 - 8.4-8.8 H HIS 51 - QE TYR 52 far 0 81 0 - 8.9-9.1 H GLY 94 - QE TYR 52 far 0 60 0 - 9.5-9.9 Violated in 20 structures by 2.71 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 - QE TYR 52 far 0 100 0 - 6.9-8.1 HE21 GLN 101 - QE TYR 52 far 0 63 0 - 7.6-7.9 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 7.9-8.4 Violated in 20 structures by 2.04 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.99: H GLU 53 + QE TYR 52 OK 91 99 100 92 3.5-3.7 150/2.2=61, 2073/2068=45...(6) H GLU 54 + QE TYR 52 OK 84 87 100 97 3.6-3.9 2.9/2183=65, 4.6/231=49...(8) Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 4.11 A increased from 3.46 A): 1 out of 1 assignment used, quality = 0.92: QE PHE 50 + QD TYR 52 OK 92 93 100 99 3.7-4.0 266/244=72, 262/2.3=65...(6) Violated in 0 structures by 0.00 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 2 out of 2 assignments used, quality = 0.98: H GLU 53 + QD TYR 52 OK 95 99 100 96 2.2-2.5 2073/41=61, 150=51...(8) H GLU 54 + QD TYR 52 OK 64 87 80 93 4.0-4.2 2.9/2184=38, 4.6/243=35...(10) Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.40 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.89: H TYR 52 + QD TYR 52 OK 89 89 100 100 4.1-4.2 4.5=92, 2.9/41=89...(7) Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: H THR 56 - QD TYR 52 far 0 99 0 - 5.5-5.8 H HIS 51 - QD TYR 52 far 0 100 0 - 6.8-7.0 H ALA 63 - QD TYR 52 far 0 100 0 - 7.5-7.9 Violated in 20 structures by 0.97 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 0 out of 0 assignments used, quality = 0.00: Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 - HD2 HIS 51 far 0 100 0 - 9.6-10.8 Violated in 20 structures by 6.40 A. Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 53 - HD2 HIS 51 far 0 100 0 - 6.8-8.3 Violated in 20 structures by 3.23 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.85: HA PHE 50 + HD2 HIS 51 OK 85 96 100 89 3.5-4.3 796/320=56, 2028=37...(4) HA TYR 52 - HD2 HIS 51 far 0 63 0 - 6.1-6.8 Violated in 2 structures by 0.00 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 50 far 0 89 0 - 4.7-5.3 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 2.1-2.8 2.1/266=75, 2258=69...(6) HB THR 56 - QE PHE 50 far 0 65 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.75: HA TYR 52 + QE PHE 50 OK 75 78 100 96 2.6-3.2 2071=55, 2.5/262=54...(8) HA PHE 50 - QE PHE 50 far 0 87 0 - 4.5-4.6 HA GLN 64 - QE PHE 50 far 0 100 0 - 4.7-5.2 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.4-7.6 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.91: H HIS 51 + QD PHE 50 OK 91 95 100 97 3.2-3.5 796/81=65, 4.7=51...(7) H ALA 63 - QD PHE 50 far 0 90 0 - 7.4-7.5 H THR 56 - QD PHE 50 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.72: H HIS 51 + QE PHE 50 OK 72 81 100 89 4.0-4.4 4.4/261=46, 796/5.6=34...(5) H ALA 63 - QE PHE 50 far 0 87 0 - 5.9-6.1 H GLY 94 - QE PHE 50 far 0 60 0 - 8.2-8.7 Violated in 1 structures by 0.01 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: H LEU 68 - QE PHE 50 far 0 99 0 - 6.6-7.1 H GLN 59 - QE PHE 50 far 0 90 0 - 8.1-8.3 H LEU 89 - QE PHE 50 far 0 100 0 - 9.8-10.6 H ALA 116 - QE PHE 50 far 0 100 0 - 9.9-10.4 Violated in 20 structures by 1.96 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.22 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.70: H LEU 62 + QE PHE 50 OK 70 71 100 99 4.9-5.2 3.7/266=88, 3.6/71=86...(5) Violated in 1 structures by 0.01 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 - QD PHE 50 far 0 76 0 - 6.8-7.2 Violated in 20 structures by 2.48 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: H GLN 64 - QD PHE 50 far 0 87 0 - 5.7-5.8 H LEU 62 - QD PHE 50 far 0 65 0 - 6.5-6.8 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.6-7.6 H LEU 93 - QD PHE 50 far 0 95 0 - 6.7-7.1 Violated in 20 structures by 0.49 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.94: HA PHE 50 + QD PHE 50 OK 94 100 100 94 2.6-2.9 3.7=60, 796/75=38...(9) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.6-5.9 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 5 assignments used, quality = 0.00: HA GLN 91 - QD PHE 50 far 0 96 0 - 5.7-6.4 HA ARG 46 - QD PHE 50 far 0 76 0 - 6.7-7.3 HA LEU 89 - QD PHE 50 far 0 78 0 - 8.4-9.0 HA PRO 112 - QD PHE 50 far 0 78 0 - 9.1-9.5 HA GLN 59 - QD PHE 50 far 0 100 0 - 9.5-9.8 Violated in 20 structures by 1.65 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.73 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.95: HA PHE 92 + QE PHE 50 OK 95 96 100 99 3.9-4.6 3240/2.2=78, 2394/271=71...(5) HA GLN 91 - QE PHE 50 far 0 97 0 - 7.6-8.2 HA GLN 59 - QE PHE 50 far 0 71 0 - 7.9-8.1 HA PRO 112 - QE PHE 50 far 0 100 0 - 8.8-9.4 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.8-9.3 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 = 1.00: H GLN 91 + HZ PHE 47 OK 100 100 100 100 3.4-3.6 1150=87, 3.0/87=55...(13) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 5.26 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.94: H CYS 69 + HZ PHE 47 OK 94 96 100 98 5.0-5.2 91/2.2=72, 200/3.8=71...(4) Violated in 0 structures by 0.00 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.98 A increased from 4.42 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 91 + HZ PHE 47 OK 99 100 100 99 4.6-4.9 3.0/85=76, 3.8/295=68...(7) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.1-6.5 HA PRO 112 - HZ PHE 47 far 0 97 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.94: HA VAL 88 + HZ PHE 47 OK 94 96 100 99 1.8-2.0 3153=56, 95/2.2=51...(11) HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 8.1-8.7 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.5-9.8 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 - 5.0-5.5 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 7.2-7.8 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 3.1-3.4 96/2.2=75, 986/311=59...(11) 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 - 7.9-8.5 Violated in 20 structures by 3.60 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.89: HA GLN 91 + QE PHE 47 OK 71 73 100 97 4.4-4.7 3.0/98=56, 2.5/314=39...(8) HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.4-2.9 102/2.2=74, 3.0/315=66...(8) HA LEU 89 - QE PHE 47 far 0 97 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 2.4-2.7 88/2.2=82, 3154=76...(16) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.6-8.0 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.3-9.5 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.96: H CYS 69 + QD PHE 47 OK 96 97 100 100 1.9-2.4 200=76, 91/2.2=65...(12) H LEU 65 - QD PHE 47 far 0 60 0 - 5.0-5.5 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.97 A increased from 4.68 A): 1 out of 3 assignments used, quality = 0.97: H ARG 70 + QD PHE 47 OK 97 100 100 97 4.6-5.1 194/96=73, 4.6/2547=50...(7) H LEU 73 - QD PHE 47 far 0 60 0 - 6.4-6.7 H GLU 41 - QD PHE 47 far 0 100 0 - 9.9-10.3 Violated in 4 structures by 0.01 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.62: H GLN 91 + QE PHE 47 OK 62 63 100 99 4.1-4.4 1150/2.2=51, 4.0/3205=39...(13) H ARG 70 - QE PHE 47 far 0 90 0 - 5.2-5.5 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 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 3.8-4.4 H GLU 67 - QD PHE 47 far 0 85 0 - 5.1-5.5 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.8-6.3 H TRP 72 - QD PHE 47 far 0 76 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.7-3.1 3.7=86, 3.0/131=42...(9) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.9-8.6 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 2.2-2.8 3.0/302=57, 2386=55...(10) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.6-5.9 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 5.30 A increased from 4.24 A): 2 out of 6 assignments used, quality = 0.95: HA ARG 66 + QD PHE 47 OK 77 81 100 96 5.0-5.3 3844/3165=56...(9) HA LEU 45 + QD PHE 47 OK 77 90 100 85 5.3-5.7 673/131=58, 1958/137=56 HA LEU 84 - QD PHE 47 far 0 90 0 - 6.1-6.5 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.7-7.2 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 8.5-9.1 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 3.1-3.4 440=100, 444/2.7=76...(17) H LEU 62 + QD PHE 92 OK 98 98 100 100 3.8-4.5 186=74, 888/147=58...(13) H GLN 64 - QD PHE 92 far 0 100 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 2 out of 8 assignments used, quality = 0.95: HA LEU 62 + QD PHE 92 OK 87 100 88 99 4.0-4.6 779/147=61, 1852=58...(12) HA LEU 93 + QD PHE 92 OK 65 65 100 99 3.6-3.9 3.0/440=59, 112/2.2=56...(13) HA GLU 113 - QD PHE 92 far 0 85 0 - 5.8-6.2 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 5.8-6.0 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 7.2-7.4 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 7.4-7.5 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.7-8.2 HA ARG 66 - QD PHE 92 far 0 81 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: HA PRO 112 + QD PHE 92 OK 95 100 100 95 2.5-2.8 3744/3200=32...(14) HA PHE 92 + QD PHE 92 OK 94 96 100 98 2.4-2.7 3.7=76, 2394/2395=40...(11) HA GLN 59 - QD PHE 92 far 0 71 0 - 5.9-6.4 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.6-6.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.9-8.1 HA GLN 105 - QD PHE 92 far 0 99 0 - 8.2-8.9 HA ILE 100 - QD PHE 92 far 0 57 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QE PHE 92 OK 93 93 100 100 3.3-3.8 233/158=63, 115/2.2=52...(12) Violated in 0 structures by 0.00 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 2.0-2.6 2.3/159=81, 2.3/156=77...(15) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 4.30 A increased from 3.44 A): 2 out of 9 assignments used, quality = 0.98: HA PRO 112 + QE PHE 92 OK 93 97 100 96 4.0-4.3 3746/166=49, 3742/180=44...(10) HA PHE 92 + QE PHE 92 OK 71 73 100 97 4.6-4.8 3.0/154=58, 5.6=44...(8) HA GLN 59 - QE PHE 92 far 0 95 0 - 5.0-5.6 HA GLN 105 - QE PHE 92 far 0 100 0 - 7.8-8.7 HB3 SER 111 - QE PHE 92 far 0 71 0 - 8.5-8.7 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.5-8.6 QA GLY 121 - QE PHE 392 far 0 99 0 - 8.5-25.0 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.8-9.3 QA GLY 127 - QE PHE 92 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.59 A increased from 4.08 A): 1 out of 7 assignments used, quality = 0.64: HA LEU 93 + QE PHE 92 OK 64 65 100 98 4.2-4.6 4.0/164=70, 3332/165=51...(7) HA LEU 62 - QE PHE 92 far 0 100 0 - 5.4-6.1 HA GLU 113 - QE PHE 92 far 0 85 0 - 5.4-6.0 HA VAL 104 - QE PHE 92 far 0 87 0 - 6.3-6.8 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 7.4-7.6 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 8.4-8.7 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 8.6-8.8 Violated in 1 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.5-6.6 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 8.0-9.1 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + HZ PHE 92 OK 93 93 100 100 4.5-4.7 109/2.2=90, 3974/181=66...(10) Violated in 0 structures by 0.00 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HZ PHE 92 OK 99 99 100 100 3.1-3.4 2.3/170=86, 2.3/168=86...(11) Violated in 0 structures by 0.00 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 116 + HZ PHE 92 OK 96 97 100 99 1.8-2.4 2.1/176=58, 3892=43...(15) HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.3-6.1 HA ALA 115 - HZ PHE 92 far 0 100 0 - 5.5-5.9 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.6-7.9 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; 4.92 A increased from 3.94 A): 1 out of 1 assignment used, quality = 0.93: HA LEU 87 + HH2 TRP 72 OK 93 96 100 97 4.2-5.1 847/204=82, 3.9/205=71...(4) Violated in 1 structures by 0.01 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 - 6.3-6.7 Violated in 20 structures by 2.13 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 2.4-2.4 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 1.8-2.1 213/2.5=58, 2637/124=37...(7) 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 3.6-3.7 4.2=77, 1.8/122=77...(10) Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.96: QB ALA 43 + HE3 TRP 72 OK 96 98 100 97 3.1-3.8 2633/124=58, 2635/122=50...(7) QG ARG 48 - HE3 TRP 72 poor 15 100 70 22 4.4-7.5 1988/4.3=16, 1988/325=6 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.4-9.6 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 8.0-8.6 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 4.1-4.2 4.6=92, 429/2.7=68...(13) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.82: H ALA 117 + QE PHE 92 OK 59 100 60 99 4.7-5.3 1294/162=70, 1295/180=58...(9) H ALA 61 + QE PHE 92 OK 56 57 100 98 3.9-4.4 3.1/158=82, 4.6/187=41...(8) H GLY 94 - QE PHE 92 far 0 90 0 - 6.9-7.1 H GLU 90 - QE PHE 92 far 0 96 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.86 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 100 4.4-4.8 4.1/163=72, 582=65...(10) Violated in 0 structures by 0.00 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.70 A increased from 4.42 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + QE PHE 92 OK 99 99 100 100 4.0-4.7 187=83, 882/158=81...(13) H LEU 93 + QE PHE 92 OK 78 78 100 100 5.0-5.2 440/2.2=69, 3.0/112=67...(12) H GLN 64 - QE PHE 92 far 0 89 0 - 7.4-8.1 H ALA 102 - QE PHE 92 far 0 57 0 - 9.4-9.9 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 4 assignments used, quality = 0.99: H ALA 116 + QE PHE 92 OK 97 97 100 100 2.9-3.5 964=82, 1691/180=82...(15) H GLN 59 + QE PHE 92 OK 59 99 60 100 4.8-5.5 3.6/110=62, 4.3/159=58...(9) H GLN 101 - QE PHE 92 far 0 100 0 - 7.6-8.1 H LEU 89 - QE PHE 92 far 0 96 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.73: HE ARG 48 + HH2 TRP 72 OK 73 100 100 73 2.9-4.7 1345=55, 2.5/1982=24 Violated in 4 structures by 0.01 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; 5.50 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.88: H ARG 70 + HE3 TRP 72 OK 88 100 100 88 5.3-5.5 3.6/123=86, 990/3094=9 H GLU 41 - HE3 TRP 72 far 0 100 0 - 8.1-8.9 Violated in 5 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 CYS 49 - HE3 TRP 72 far 0 90 0 - 7.3-7.8 H LEU 84 - HE3 TRP 72 far 0 100 0 - 8.4-8.8 Violated in 20 structures by 2.50 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 - 8.4-8.9 Violated in 20 structures by 3.97 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 9.5-9.9 Violated in 20 structures by 4.80 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 5.50 A increased from 4.66 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + QD PHE 92 OK 92 92 100 100 5.1-5.6 109/2.2=98, 115/3.8=71...(8) Violated in 7 structures by 0.03 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.3 2.7=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 8.1-10.7 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 - 6.7-7.2 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 7.7-8.6 QB GLN 107 - QD PHE 92 far 0 65 0 - 8.0-8.8 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 9.5-10.7 Violated in 20 structures by 1.78 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 2 out of 7 assignments used, quality = 0.98: QB ALA 61 + QD PHE 92 OK 87 89 100 98 1.8-2.2 158/2.2=71, 1598/2395=34...(14) HB3 PRO 112 + QD PHE 92 OK 84 100 90 93 3.9-4.1 3751/147=35, 2.3/108=34...(12) HB2 LEU 93 - QD PHE 92 far 2 83 3 - 4.0-5.0 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.6-6.1 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.6-7.1 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.9-8.3 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 115 + QD PHE 92 OK 97 99 100 99 2.1-2.6 1687=74, 180/2.2=65...(14) HG LEU 62 - QD PHE 92 far 14 83 18 - 3.6-4.9 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 2.3-2.6 2308=96, 166/2.2=64...(24) QD1 LEU 73 - QD PHE 92 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 3.6-3.9 165/2.2=70, 2.1/153=55...(16) Violated in 1 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 65 + QD PHE 92 OK 81 83 100 97 2.3-3.2 2395=52, 2261/147=34...(18) QD2 LEU 93 + QD PHE 92 OK 69 73 100 94 1.9-2.4 164/2.2=56, 3289=36...(9) 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 8 assignments used, quality = 0.99: QG1 VAL 88 + QD PHE 92 OK 98 100 100 98 4.3-4.6 2262/147=66, 2760=60...(9) QD1 LEU 93 + QD PHE 92 OK 62 63 100 99 3.7-4.1 2.1/3289=75, ~164=55...(9) QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.4-6.1 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 5.8-6.3 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.6-7.3 HB3 LEU 96 - QD PHE 92 far 0 95 0 - 6.6-7.0 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 7.8-8.4 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.5-9.7 Violated in 0 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.91 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.65: QG1 VAL 119 + QD PHE 92 OK 65 65 100 100 4.2-4.7 3973/2.2=63, ~157=60...(9) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.75 A increased from 4.22 A): 2 out of 8 assignments used, quality = 0.97: HB2 PRO 112 + QD PHE 92 OK 93 93 100 99 4.2-4.6 2266/147=67...(13) HB3 PRO 58 + QD PHE 92 OK 59 98 60 100 5.0-5.6 159/2.2=88, 170/3.8=72...(11) HG2 PRO 109 - QD PHE 92 poor 11 78 63 23 4.9-5.5 1685/145=20, 3595/3579=4 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.6-7.0 QB GLN 59 - QD PHE 92 far 0 68 0 - 7.2-7.6 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 7.9-8.2 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.7-9.4 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 3.3-4.6 2.1/148=87, 167/2.2=81...(15) Violated in 3 structures by 0.01 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.4 4.5=100 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 9.1-12.0 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 - 6.4-7.0 Violated in 20 structures by 2.21 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 3.0-3.7 168/2.2=83, 1.8/159=82...(19) HG2 GLN 101 - QE PHE 92 far 0 92 0 - 7.0-7.4 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 7.2-8.1 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 7.6-8.0 QG GLN 105 - QE PHE 92 far 0 97 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.31 A increased from 4.05 A): 1 out of 9 assignments used, quality = 0.98: HB VAL 119 + QE PHE 92 OK 98 98 100 100 3.6-4.3 2.1/163=88, 169/2.2=84...(13) HG2 PRO 58 - QE PHE 92 far 0 87 0 - 5.0-5.6 QG GLU 54 - QE PHE 92 far 0 92 0 - 6.6-7.2 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.9-7.6 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 8.0-8.3 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 8.2-8.4 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 8.2-8.8 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 8.3-8.9 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 8 assignments used, quality = 0.86: QB ALA 61 + QE PHE 92 OK 86 89 100 97 1.9-2.3 1666=40, 171/2.2=39...(14) HG LEU 118 - QE PHE 92 far 0 73 0 - 4.7-5.1 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 5.6-6.4 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.6-5.9 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 5.6-5.9 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.0-8.2 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.5-8.0 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.92: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 3.1-3.8 170/2.2=78, 1.8/156=70...(19) HG2 PRO 109 - QE PHE 92 far 0 90 0 - 4.6-5.1 HB2 PRO 112 - QE PHE 92 far 0 99 0 - 5.4-5.8 QB GLN 59 - QE PHE 92 far 0 83 0 - 6.2-6.7 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.2-6.5 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 8.2-8.9 QB GLN 105 - QE PHE 92 far 0 100 0 - 8.4-9.2 QG PRO 126 - QE PHE 92 far 0 78 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 - QE PHE 92 far 0 98 0 - 4.8-5.4 Violated in 20 structures by 0.91 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 2.9-3.6 176/2.2=70, 1657=54...(19) QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.4-5.7 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.8-10.1 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 2 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 2.5-3.0 3973=95, 174/2.2=67...(18) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.9-8.2 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.53: QD2 LEU 93 + QE PHE 92 OK 53 60 100 89 2.1-2.8 3318/165=32, 149/2.2=32...(10) QD1 LEU 65 - QE PHE 92 far 0 92 0 - 4.1-5.0 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 2.8-3.2 148/2.2=66, 3354=64...(18) Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 3.4-3.7 147/2.2=72, 2309=72...(18) Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 2.7-3.6 3349=89, 2.1/165=78...(16) Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 2.2-2.8 1.8/170=73, 2169=58...(16) HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 8.2-8.6 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 9.4-10.3 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 9.5-10.1 QG GLN 105 - HZ PHE 92 far 0 97 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.98: HB VAL 119 + HZ PHE 92 OK 98 98 100 100 2.4-3.9 2.1/174=74, 2.1/181=68...(13) HG2 PRO 58 - HZ PHE 92 far 9 87 10 - 4.1-5.0 QG GLU 54 - HZ PHE 92 far 0 92 0 - 7.2-7.8 QB GLN 107 - HZ PHE 92 far 0 83 0 - 8.4-9.1 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 8.7-9.4 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 10.0-10.2 Violated in 3 structures by 0.03 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 8 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 2.2-3.0 1.8/168=72, 159/2.2=58...(16) QB GLN 59 - HZ PHE 92 far 0 83 0 - 6.7-7.4 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.8-7.2 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 7.0-7.4 QB GLU 114 - HZ PHE 92 far 0 73 0 - 8.0-8.2 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 8.8-9.6 QB GLN 105 - HZ PHE 92 far 0 100 0 - 9.9-10.9 QG PRO 126 - HZ PHE 92 far 0 78 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.42 A increased from 4.16 A): 1 out of 8 assignments used, quality = 0.88: QB ALA 61 + HZ PHE 92 OK 88 89 100 100 4.0-4.3 158/2.2=93, 1605/116=52...(10) HG LEU 118 - HZ PHE 92 far 0 73 0 - 5.7-6.2 HG LEU 122 - HZ PHE 92 far 0 73 0 - 6.8-8.4 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 7.2-7.6 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.5-8.2 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 7.8-8.2 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.6-9.3 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 1.7-2.8 3972=88, 163/2.2=64...(15) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 2.6-3.6 2.1/117=77, 162/2.2=67...(13) QG2 THR 56 - HZ PHE 92 far 0 83 0 - 7.0-7.3 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HZ PHE 92 OK 99 100 100 99 3.8-4.2 180/2.2=91, 145/3.8=64...(5) HG LEU 62 - HZ PHE 92 far 7 92 8 - 4.5-6.6 Violated in 1 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + QE PHE 92 OK 99 100 100 99 1.8-1.9 1688=66, 145/2.2=61...(12) HG LEU 62 - QE PHE 92 far 2 92 3 - 3.6-5.6 QB ALA 55 - QE PHE 92 far 0 71 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 2.7-3.6 3976=76, 2.1/174=75...(16) HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 3.0-3.5 165/2.2=85, 2.1/183=79...(11) Violated in 0 structures by 0.00 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 2.8-3.7 2.1/182=67, 167/2.2=66...(11) Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.78: HD2 ARG 44 + HH2 TRP 72 OK 78 81 100 97 3.2-4.4 185/2.5=72, ~186=52...(6) QD ARG 74 - HH2 TRP 72 far 0 98 0 - 9.3-10.2 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 9.8-10.5 Violated in 1 structures by 0.00 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.82: HD2 ARG 44 + HZ2 TRP 72 OK 82 83 100 99 2.6-3.2 1.8/186=79, 184/2.5=64...(10) QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 8.0-9.0 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.06 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HZ2 TRP 72 OK 99 100 100 99 3.2-4.0 1.8/185=73, 3.0/199=51...(11) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 5.4-6.2 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 7.8-8.3 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 - 5.9-6.8 QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 7.7-8.2 Violated in 20 structures by 2.26 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 9.2-10.0 Violated in 20 structures by 5.21 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 4.18 A increased from 3.93 A): 1 out of 7 assignments used, quality = 0.66: HG LEU 87 + HZ2 TRP 72 OK 66 68 98 99 3.7-4.7 2.1/192=79, ~204=52...(10) HG LEU 86 - HZ2 TRP 72 far 0 76 0 - 5.1-7.4 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 5.8-7.7 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.4-6.8 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.1-8.4 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 8.0-8.9 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 9.3-10.5 Violated in 1 structures by 0.04 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HZ2 TRP 72 far 4 84 5 - 3.9-6.0 HB3 LEU 86 - HZ2 TRP 72 far 0 100 0 - 5.8-7.4 Violated in 20 structures by 1.66 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 87 + HZ2 TRP 72 OK 99 100 100 99 2.1-2.9 204/2.5=78, 2.1/190=62...(10) ?HB3 LEU 73 - HZ2 TRP 72 far 5 100 5 - 3.9-6.0 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.70 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.94: QD2 LEU 86 + HZ2 TRP 72 OK 94 99 100 94 3.8-4.7 2.1/194=72, ~260=37...(6) ?HB3 LEU 73 - HZ2 TRP 72 far 5 100 5 - 3.9-6.0 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 8.6-9.1 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 9.5-9.9 Violated in 5 structures by 0.01 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.85 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.70: QD1 LEU 86 + HZ2 TRP 72 OK 70 71 100 99 3.9-4.7 2.1/193=79, 3081=66...(7) ?HB3 LEU 73 - HZ2 TRP 72 far 5 92 5 - 3.9-6.0 Violated in 0 structures by 0.00 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 73 + HZ2 TRP 72 OK 93 96 98 100 3.1-3.7 2.1/198=90, 206/2.5=76...(23) HB3 ARG 44 - HZ2 TRP 72 far 17 100 18 - 4.5-6.8 ?HB3 LEU 73 - HZ2 TRP 72 far 2 41 5 - 3.9-6.0 Violated in 1 structures by 0.05 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 73 + HZ2 TRP 72 OK 96 99 98 100 2.4-3.3 207/2.5=64, 3134/192=56...(20) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.58 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.97: HG3 ARG 44 + HZ2 TRP 72 OK 97 97 100 100 3.7-4.5 3.0/186=73, 3.0/185=71...(13) Violated in 0 structures by 0.00 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.76 A increased from 4.23 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 44 + HH2 TRP 72 OK 97 100 98 100 3.2-5.0 1.8/184=88, 186/2.5=84...(9) HB2 CYS 69 + HH2 TRP 72 OK 84 99 100 85 4.3-5.2 2550=45, ~213=44...(4) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: QB GLU 90 - HH2 TRP 72 far 0 100 0 - 5.8-6.3 Violated in 20 structures by 2.12 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 89 - HH2 TRP 72 far 0 100 0 - 9.0-9.4 Violated in 20 structures by 4.77 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 2 out of 7 assignments used, quality = 0.83: HG LEU 87 + HH2 TRP 72 OK 68 68 100 100 2.0-3.9 2.1/204=91, 2.1/205=77...(12) HG LEU 86 + HH2 TRP 72 OK 46 76 65 94 4.3-7.0 ~193=37, ~194=36...(10) HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 5.4-7.7 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 5.5-6.9 QE MET 83 - HH2 TRP 72 far 0 98 0 - 7.1-7.6 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 7.3-8.0 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HH2 TRP 72 OK 100 100 100 100 1.7-2.5 3090=92, 2.1/205=48...(12) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 2.1-3.9 2.1/204=86, 3133/207=46...(16) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 6.3-7.1 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 7.0-9.4 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 8.0-9.7 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 73 + HH2 TRP 72 OK 93 96 98 100 2.9-4.2 2.1/207=82, 3110/204=70...(17) HB3 ARG 44 - HH2 TRP 72 far 2 100 3 - 5.1-7.1 ?HB3 LEU 73 - HH2 TRP 72 far 1 41 3 - 5.1-6.7 Violated in 1 structures by 0.06 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 73 + HH2 TRP 72 OK 96 99 98 100 3.0-3.9 198/2.5=69, 3134/204=68...(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 - 5.7-6.3 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 7.5-10.0 Violated in 20 structures by 0.99 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.64 A increased from 4.12 A): 2 out of 5 assignments used, quality = 0.90: QD1 LEU 87 + HE3 TRP 72 OK 76 76 100 100 3.5-4.7 216/2.5=82, ~3089=57...(11) HG LEU 73 + HE3 TRP 72 OK 60 60 100 99 3.6-4.6 2.1/210=65, 2.1/211=59...(11) ?HB3 LEU 73 - HE3 TRP 72 far 5 96 5 - 5.2-5.8 QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.5-6.4 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.97: QD1 LEU 73 + HE3 TRP 72 OK 96 99 98 100 2.4-4.6 217/2.5=64, 1925=54...(13) HB3 ARG 44 + HE3 TRP 72 OK 27 99 60 45 3.5-5.5 1825/125=20, 1812/4.2=13...(4) Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.33 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 3.2-5.3 218/2.5=77, 2.1/210=75...(12) Violated in 0 structures by 0.00 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 5.00 A increased from 4.00 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 72 + HZ3 TRP 72 OK 99 100 100 99 4.8-4.9 122/2.5=80, ~124=69...(6) Violated in 0 structures by 0.00 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.85: HA CYS 69 + HZ3 TRP 72 OK 85 90 100 94 3.1-3.6 123/2.5=73, 2638/212=34...(8) Violated in 0 structures by 0.00 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 - HZ3 TRP 72 far 0 100 0 - 5.8-5.9 QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 8.2-8.9 Violated in 20 structures by 1.68 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 3.4-3.8 204/2.4=80, 3089=78...(11) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 6.4-9.1 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 = 0.75: QD1 LEU 87 + HZ3 TRP 72 OK 75 76 100 99 2.3-3.6 2.1/215=74, ~204=49...(10) HG LEU 73 - HZ3 TRP 72 poor 17 60 28 - 4.5-5.0 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.8-6.7 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 7.0-8.2 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.8-10.8 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 = 0.95: QD1 LEU 73 + HZ3 TRP 72 OK 95 100 95 100 2.9-5.1 3110/215=67, 206/2.4=66...(16) HB3 ARG 44 - HZ3 TRP 72 far 10 97 10 - 4.6-6.5 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.2-9.7 Violated in 1 structures by 0.04 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 5.07 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 3.0-4.9 2.1/217=90, 207/2.4=88...(16) Violated in 0 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.97: HB3 TRP 72 + HD1 TRP 72 OK 91 97 100 93 3.1-3.1 3.9=59, 3.0/50=50...(10) QB PRO 40 + HD1 TRP 72 OK 64 89 100 72 2.7-3.5 2.2/51=50, 1567=31...(5) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 5.3-5.8 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 8.9-11.6 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 - 5.1-6.3 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 7.4-9.5 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 8.4-11.9 Violated in 20 structures by 2.11 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 40 - HD1 TRP 72 far 0 99 0 - 5.2-6.0 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 8.9-10.1 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.3-9.7 Violated in 20 structures by 1.65 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 - 4.1-4.4 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 7.9-10.9 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 8.6-11.1 Violated in 20 structures by 0.96 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: ?HB3 LEU 73 - HD1 TRP 72 far 5 100 5 - 4.2-5.4 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 6.7-8.7 QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 7.1-7.8 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 9.0-9.8 Violated in 20 structures by 1.00 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: ?HB3 LEU 73 - HD1 TRP 72 far 5 91 5 - 4.2-5.4 QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 7.0-8.3 Violated in 20 structures by 1.20 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 5.18 A increased from 4.14 A): 2 out of 3 assignments used, quality = 0.95: HB3 ARG 44 + HD1 TRP 72 OK 81 97 85 98 3.8-6.2 4.1/54=57, 3.0/1842=54...(9) QD1 LEU 73 + HD1 TRP 72 OK 73 73 100 100 4.0-5.1 2.1/227=80, ~262=53...(15) ?HB3 LEU 73 - HD1 TRP 72 poor 13 43 100 30 4.2-5.4 1777/227=16, 283/6.0=11 Violated in 0 structures by 0.00 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 5.05 A increased from 4.25 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 73 + HD1 TRP 72 OK 97 99 98 100 4.6-5.1 262/2.6=72, 198/5.0=57...(14) Violated in 2 structures by 0.00 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 3.4-3.6 241/2.2=81, ~40=63...(14) QD ARG 124 - QE TYR 52 far 0 65 0 - 8.6-11.8 QD ARG 103 - QE TYR 52 far 0 100 0 - 9.5-9.9 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.6-10.0 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 2 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-4.0 4.0=100 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.94: HB2 PRO 58 + QE TYR 52 OK 94 95 100 100 3.4-3.6 2.3/46=77, 3.0/48=60...(11) HG2 GLU 60 - QE TYR 52 far 0 100 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.89: QG GLU 54 + QE TYR 52 OK 89 93 100 96 2.0-2.4 243/2.2=54, 2190=51...(10) HG2 PRO 97 - QE TYR 52 far 0 99 0 - 4.4-4.7 HB VAL 119 - QE TYR 52 far 0 99 0 - 4.5-5.2 HG2 PRO 58 - QE TYR 52 far 0 89 0 - 4.7-5.0 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 4.02 A increased from 3.38 A): 2 out of 7 assignments used, quality = 0.83: QB GLU 54 + QE TYR 52 OK 60 60 100 100 3.7-3.9 2.1/231=88, 2.5/2183=71...(8) HB3 PRO 58 + QE TYR 52 OK 58 63 93 100 4.4-4.6 2.3/46=83, 1.8/230=80...(12) HB3 PRO 97 - QE TYR 52 far 0 96 0 - 5.7-6.0 QB GLU 99 - QE TYR 52 far 0 100 0 - 7.1-7.7 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 7.2-7.5 QG PRO 126 - QE TYR 52 far 0 81 0 - 8.7-11.5 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 9.7-9.8 Violated in 0 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 3.29 A increased from 2.93 A): 1 out of 6 assignments used, quality = 0.95: QB ALA 61 + QE TYR 52 OK 95 96 100 100 3.0-3.3 244/2.2=74, 1664=68...(14) HG LEU 122 - QE TYR 52 far 0 60 0 - 6.2-8.4 HG LEU 118 - QE TYR 52 far 0 60 0 - 8.5-9.1 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 8.7-9.0 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 9.4-12.9 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 9.7-10.1 Violated in 1 structures by 0.00 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.67: HG12 ILE 100 + QE TYR 52 OK 67 68 100 98 2.5-2.9 2.1/3485=77, ~3486=37...(9) QB ALA 95 - QE TYR 52 far 0 98 0 - 5.7-6.1 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 - 6.3-6.4 QB ALA 115 - QE TYR 52 far 0 73 0 - 7.1-7.4 QB ALA 102 - QE TYR 52 far 0 89 0 - 9.1-9.4 Violated in 20 structures by 1.62 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + QE TYR 52 OK 99 100 100 99 3.4-3.6 1769=65, 1768/233=63...(10) HG3 GLN 91 - QE TYR 52 far 0 100 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 8 assignments used, quality = 1.00: QG2 ILE 100 + QE TYR 52 OK 95 98 100 97 2.6-3.0 3465/240=45, 3.2/3485=41...(13) QD1 ILE 100 + QE TYR 52 OK 94 97 100 98 2.7-3.5 3485=61, 2.1/234=47...(10) HB3 LEU 96 - QE TYR 52 far 0 60 0 - 4.8-5.6 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 4.9-8.3 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.3-6.5 QQG VAL 104 - QE TYR 52 far 0 85 0 - 5.3-6.3 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 8.8-9.1 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 119 + QE TYR 52 OK 98 98 100 100 2.3-3.0 3974=58, 250/2.2=54...(17) HG LEU 65 - QE TYR 52 far 0 100 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.85 A increased from 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 4.5-4.8 2.1/240=96, 251/2.2=80...(14) Violated in 0 structures by 0.00 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 100 100 100 100 2.5-3.3 252/2.2=73, 3346=62...(19) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 2.4-2.8 1.8/40=86, 2.3/245=64...(14) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.2 2.3=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 8.2-9.4 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 5 assignments used, quality = 0.80: QG GLU 54 + QD TYR 52 OK 80 83 100 97 3.2-3.5 231/2.2=72, 2191=39...(10) HG2 PRO 97 - QD TYR 52 far 0 100 0 - 4.2-4.5 HB VAL 119 - QD TYR 52 far 0 93 0 - 5.4-6.3 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 6.5-6.8 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.7-8.2 Violated in 2 structures by 0.00 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 61 + QD TYR 52 OK 90 96 100 94 1.9-2.1 1665=48, 233/2.2=48...(12) HG LEU 122 - QD TYR 52 far 0 60 0 - 7.9-9.9 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 8.6-8.9 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 9.3-9.6 HG LEU 118 - QD TYR 52 far 0 60 0 - 9.3-10.0 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.78 A increased from 3.56 A): 1 out of 5 assignments used, quality = 0.98: HG3 PRO 97 + QD TYR 52 OK 98 99 100 100 3.5-3.7 2.3/40=79, 2.3/241=68...(12) HB3 PRO 58 - QD TYR 52 far 0 89 0 - 5.6-5.8 QB GLN 59 - QD TYR 52 far 0 87 0 - 7.3-7.6 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 9.0-9.3 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.5-9.7 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 1 assignment used, quality = 1.00: QB ALA 95 + QD TYR 52 OK 100 100 100 100 4.0-4.3 1713/2.3=86, 3311/252=62...(8) 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 - 6.7-6.8 QB ALA 102 - QD TYR 52 far 0 100 0 - 8.9-9.2 HB3 LEU 118 - QD TYR 52 far 0 89 0 - 9.6-10.3 Violated in 20 structures by 2.10 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + QD TYR 52 OK 99 100 100 99 3.6-3.8 236/2.2=78, 1768/244=77...(7) HB3 LEU 62 - QD TYR 52 far 0 68 0 - 7.7-8.3 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.93 A increased from 3.49 A): 3 out of 7 assignments used, quality = 1.00: QG2 ILE 100 + QD TYR 52 OK 99 100 100 99 3.4-4.0 3465/252=64, 1614/241=50...(10) HB3 LEU 96 + QD TYR 52 OK 74 78 95 99 3.9-4.5 3.2/252=66, 3.2/251=46...(10) QD1 ILE 100 + QD TYR 52 OK 30 87 35 99 4.3-4.9 3485/2.2=59, 3472/252=53...(9) QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.4-6.2 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 6.1-7.5 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 8.0-8.3 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 4.00 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + QD TYR 52 OK 97 98 100 99 3.6-4.1 238/2.2=81, 1753/252=62...(8) HG LEU 65 - QD TYR 52 far 0 100 0 - 6.8-8.8 Violated in 1 structures by 0.00 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.59 A increased from 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD TYR 52 OK 100 100 100 100 4.3-4.6 2.1/252=96, 239/2.2=68...(11) Violated in 0 structures by 0.00 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD TYR 52 OK 99 100 100 99 2.0-2.2 240/2.2=57, 1749/2.3=42...(13) Violated in 0 structures by 0.00 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.96 A increased from 4.67 A): 1 out of 1 assignment used, quality = 0.78: HA CYS 49 + HE1 HIS 51 OK 78 100 100 78 4.2-4.8 3.0/256=67, 3.0/257=32 Violated in 0 structures by 0.00 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: HA ARG 48 - HE1 HIS 51 far 0 65 0 - 8.6-9.0 Violated in 20 structures by 3.63 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.74: HB2 CYS 49 + HE1 HIS 51 OK 74 95 100 78 3.3-4.8 3.0/254=65, 1.8/257=37 Violated in 0 structures by 0.00 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 5.41 A increased from 4.56 A): 2 out of 2 assignments used, quality = 0.99: HB3 CYS 49 + HE1 HIS 51 OK 94 96 100 98 5.0-5.6 1.8/256=91, 3.0/254=76 HB3 HIS 51 + HE1 HIS 51 OK 81 81 100 100 4.7-5.3 5.3=100 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 0 out of 1 assignment used, quality = 0.00: QG GLU 53 - HE1 HIS 51 far 0 90 0 - 9.4-10.3 Violated in 20 structures by 5.89 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: QB ARG 48 - HE1 HIS 51 far 0 100 0 - 7.8-8.5 HB2 LEU 45 - HE1 HIS 51 far 0 65 0 - 9.2-10.7 HB3 GLU 53 - HE1 HIS 51 far 0 99 0 - 9.3-10.1 Violated in 20 structures by 3.10 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.4 4.5=97, ~81=48...(7) HB2 PHE 47 - QE PHE 50 far 0 93 0 - 7.9-8.6 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 1 assignment used, quality = 0.86: QB TYR 52 + QE PHE 50 OK 86 87 100 99 3.6-4.1 2.5/72=74, 2.3/60=63...(8) Violated in 2 structures by 0.01 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.5=100 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.96: HB2 GLN 64 + QE PHE 50 OK 96 99 100 97 2.2-2.8 1.8/265=76, 275/2.2=62...(4) QG GLU 54 - QE PHE 50 far 0 68 0 - 8.1-8.5 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 9.3-9.9 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.92: HB3 GLN 64 + QE PHE 50 OK 92 98 100 94 2.7-3.2 1.8/264=73, 276/2.2=53...(4) QG GLU 53 - QE PHE 50 far 0 100 0 - 4.5-4.8 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.5-6.5 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 6.1-6.5 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.7-7.4 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 4 assignments used, quality = 0.94: QB ALA 61 + QE PHE 50 OK 94 96 100 99 1.8-2.1 2.1/71=57, 1667=56...(13) QB ARG 46 - QE PHE 50 far 0 85 0 - 7.6-8.4 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 8.2-8.8 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 4.11 A increased from 3.87 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 3.5-3.9 278/2.2=91, 1723=89...(14) QG ARG 66 - QE PHE 50 far 0 71 0 - 7.1-7.4 QG ARG 48 - QE PHE 50 far 0 100 0 - 9.0-9.6 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.7-10.3 Violated in 0 structures by 0.00 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 - 8.1-8.4 Violated in 20 structures by 4.17 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 4.18 A increased from 3.94 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + QE PHE 50 OK 99 100 100 99 3.3-4.0 279/2.2=91, 2511=46...(6) Violated in 0 structures by 0.00 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.60: HG LEU 65 + QE PHE 50 OK 60 100 60 100 3.4-5.7 283/2.2=82, 2.1/271=72...(9) QD2 LEU 68 - QE PHE 50 far 0 99 0 - 5.0-6.2 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.1-7.7 Violated in 10 structures by 0.59 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.2-3.9 284/2.2=79, 2.1/270=69...(11) QD2 LEU 89 - QE PHE 50 far 0 85 0 - 8.6-9.5 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 8.7-9.2 Violated in 1 structures by 0.00 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.37 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 3.0-4.6 281/2.2=92, 2.1/271=82...(14) Violated in 3 structures by 0.03 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 2.3-2.4 2.6=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 6.2-6.9 QD ARG 46 - QD PHE 50 far 0 68 0 - 8.4-8.9 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 2.4-2.5 2.6=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 8.5-10.0 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 3 assignments used, quality = 0.97: HB2 GLN 64 + QD PHE 50 OK 97 100 100 97 3.1-3.5 1.8/276=75, 264/2.2=75, ~265=52 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.6-8.2 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.2-9.5 Violated in 0 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 = 0.98: HB3 GLN 64 + QD PHE 50 OK 98 100 100 98 3.9-4.1 1.8/275=78, 265/2.2=69...(5) HB2 LEU 68 - QD PHE 50 far 9 68 13 - 4.6-5.4 QG GLU 53 - QD PHE 50 far 0 90 0 - 6.0-6.4 QB GLU 67 - QD PHE 50 far 0 92 0 - 7.1-7.6 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 8.2-8.6 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.2-9.7 QG GLU 90 - QD PHE 50 far 0 100 0 - 9.2-10.7 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.8-10.0 Violated in 3 structures by 0.00 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.89 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 99 3.5-3.8 266/2.2=82, 1598/284=49...(10) QB ARG 46 - QD PHE 50 far 0 85 0 - 6.0-6.7 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.2-8.7 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.96: QB ALA 95 + QD PHE 50 OK 96 97 100 98 2.5-2.9 1722=76, 267/2.2=36...(13) QG ARG 46 - QD PHE 50 far 0 71 0 - 6.7-7.2 QG ARG 48 - QD PHE 50 far 0 100 0 - 7.1-7.7 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.5-9.0 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 68 + QD PHE 50 OK 93 100 100 93 2.0-2.8 2510=64, 269/2.2=39...(6) Violated in 0 structures by 0.00 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 2.0-3.4 2403=65, 2.1/283=61...(15) Violated in 2 structures by 0.01 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.55: HG LEU 65 + QD PHE 50 OK 55 100 55 100 2.9-4.6 2.1/281=70, 2.1/284=65...(12) QD2 LEU 68 - QD PHE 50 far 5 99 5 - 4.0-5.1 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.3-8.8 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 9.8-10.2 Violated in 11 structures by 0.46 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 1.9-3.3 2.1/281=73, 2.1/283=69...(14) QD1 LEU 87 - QD PHE 50 far 0 89 0 - 7.8-8.4 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.4-9.1 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.9-10.2 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 5.50 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.98: HA CYS 69 + HZ PHE 47 OK 98 98 100 100 5.4-5.6 3.0/86=74, ~311=65...(11) HB2 PHE 92 - HZ PHE 47 far 7 100 8 - 6.1-6.5 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 8.6-9.4 Violated in 19 structures by 0.06 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - HZ PHE 47 far 0 100 0 - 6.4-6.6 Violated in 20 structures by 2.31 A. 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 89 98 98 93 2.4-3.2 3.0/296=44, 3103=35...(9) QB GLN 91 + HZ PHE 47 OK 87 93 100 94 2.0-2.2 2.5/295=50, 3.4/85=38...(9) Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.79 A increased from 4.03 A): 2 out of 2 assignments used, quality = 0.99: HB2 LEU 87 + HZ PHE 47 OK 92 92 100 100 2.7-4.7 3.0/296=74, 3105=72...(8) HB VAL 88 + HZ PHE 47 OK 85 85 100 100 4.5-4.6 2.1/294=94, 3.0/88=88...(10) Violated in 0 structures by 0.00 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 2.5-4.5 319/2.2=88, 303/3.8=66...(15) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 8.2-10.6 Violated in 3 structures by 0.01 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.87: QD1 LEU 87 + HZ PHE 47 OK 74 76 100 98 2.0-2.8 2.1/296=65, 3.2/3103=39...(13) QD1 LEU 65 + HZ PHE 47 OK 49 98 50 100 3.6-5.5 2397/2.2=68, 2.1/291=62...(14) QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.2-7.1 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.9-7.4 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 4.23 A increased from 3.76 A): 1 out of 3 assignments used, quality = 0.76: QG1 VAL 88 + HZ PHE 47 OK 76 76 100 100 4.0-4.2 2.1/294=83, 3.2/88=73...(11) QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.91: QG2 VAL 88 + HZ PHE 47 OK 91 92 100 99 2.8-3.1 3.2/88=60, 2.1/293=57...(10) Violated in 0 structures by 0.00 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.57: HG3 GLN 91 + HZ PHE 47 OK 57 63 100 90 3.5-4.0 3.8/87=42, 2.5/288=39...(8) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.9-7.2 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 4.28 A increased from 3.81 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 87 + HZ PHE 47 OK 98 99 100 99 3.6-4.4 3099=88, 2.1/292=47...(9) HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.8-8.8 QB ARG 48 - HZ PHE 47 far 0 85 0 - 6.1-6.9 HG LEU 84 - HZ PHE 47 far 0 89 0 - 6.3-8.9 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 8.0-8.2 QE MET 83 - HZ PHE 47 far 0 63 0 - 8.8-9.2 Violated in 1 structures by 0.01 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 2.4-2.5 2.7=100 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 4.7-5.2 QD ARG 46 - QD PHE 47 far 0 68 0 - 7.3-7.7 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 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 7.2-7.6 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.1-9.2 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 - 9.4-9.8 Violated in 20 structures by 5.63 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - QD PHE 47 far 0 100 0 - 8.5-8.8 Violated in 20 structures by 4.48 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 68 + QD PHE 47 OK 99 99 100 99 1.7-2.5 3.2/306=54, 1.8/2523=49...(13) QB GLN 71 - QD PHE 47 far 0 63 0 - 6.2-6.6 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 6.4-7.1 QG GLU 90 - QD PHE 47 far 0 60 0 - 7.4-8.7 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 3.5-4.3 315/2.2=77, 3.2/303=71...(16) HB3 LEU 86 - QD PHE 47 far 0 100 0 - 8.1-9.6 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 9.3-9.9 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 9.6-9.9 Violated in 3 structures by 0.02 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 2.4-3.3 2404=88, 319/2.2=64...(15) HG2 ARG 44 - QD PHE 47 far 0 100 0 - 4.6-6.9 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 4.44 A increased from 3.95 A): 2 out of 6 assignments used, quality = 0.89: QD1 LEU 87 + QD PHE 47 OK 71 89 100 80 3.4-4.4 318/2.2=36, 292/3.8=35...(7) QD1 LEU 65 + QD PHE 47 OK 60 100 60 100 4.1-5.1 2.1/303=91, 2397/2.2=81...(14) QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.7-6.8 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.7-6.7 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.46 A increased from 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 4.1-4.4 2530=95, 2.1/306=88...(16) HG LEU 65 + QD PHE 47 OK 78 98 80 100 3.5-5.6 2.1/303=91, 317/2.2=68...(13) Violated in 0 structures by 0.00 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 2.6-3.5 3.2/301=54, 2.1/2530=51...(17) Violated in 0 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 0 93 0 - 6.1-6.4 QB ALA 63 - QD PHE 47 far 0 63 0 - 8.2-8.6 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.6-9.2 Violated in 20 structures by 2.08 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 4 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...(5) HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.5-6.0 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.3-8.5 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 8.5-9.6 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 5 63 8 - 5.1-5.6 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 1 assignment used, quality = 0.00: QB TYR 52 - QE PHE 47 far 0 65 0 - 8.8-9.2 Violated in 20 structures by 4.55 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.92: HB3 CYS 69 + QE PHE 47 OK 92 93 100 99 2.7-3.3 1.8/312=66, 986/91=46...(11) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.4-6.7 Violated in 1 structures by 0.02 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.29 A increased from 4.04 A): 1 out of 3 assignments used, quality = 1.00: HB2 CYS 69 + QE PHE 47 OK 100 100 100 100 3.3-4.5 1.8/311=85, 2547/2.2=57...(11) HD3 ARG 44 - QE PHE 47 far 0 98 0 - 5.0-7.6 HB3 PHE 50 - QE PHE 47 far 0 92 0 - 5.3-5.8 Violated in 2 structures by 0.01 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 112 - QE PHE 47 far 0 100 0 - 6.2-6.4 QB ALA 61 - QE PHE 47 far 0 87 0 - 6.7-7.2 QB ARG 46 - QE PHE 47 far 0 95 0 - 7.4-7.5 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 8.3-8.8 Violated in 20 structures by 1.74 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 97 100 100 97 2.3-2.6 3.4/98=42, 3217/319=35...(11) HB3 LEU 87 + QE PHE 47 OK 92 100 100 92 1.7-2.1 3103/2.2=43, ~3105=35...(8) HB3 MET 83 - QE PHE 47 far 0 78 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.7-2.4 302/2.2=63, 3.2/319=62...(20) HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.6-8.1 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.5-7.8 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.4-2.8 3164=64, 2.1/2762=56...(17) Violated in 0 structures by 0.00 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 = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.8-4.2 2.1/319=85, 2.1/2397=76...(15) QD2 LEU 68 - QE PHE 47 far 0 95 0 - 5.9-6.2 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.4-4.2 2397=85, 2.1/319=75...(18) QD1 LEU 87 + QE PHE 47 OK 74 76 100 98 2.4-3.3 292/2.2=39, ~296=37...(18) QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.4-6.3 HG LEU 73 - QE PHE 47 far 0 60 0 - 6.3-7.0 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.8-3.3 2405=91, 303/2.2=69...(19) HG2 ARG 44 - QE PHE 47 far 0 100 0 - 5.8-8.4 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 96 2.4-2.9 796/69=60, 784/4.0=59...(4) H THR 56 - HD2 HIS 51 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 3.0-3.4 2.9/88=84, 4.1/294=61...(13) H GLU 113 - HZ PHE 47 far 0 73 0 - 10.0-10.2 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 2.9-3.4 4.7=98, 3.6/101=76...(10) Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 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 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.37 A increased from 3.50 A): 2 out of 4 assignments used, quality = 0.98: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 QE PHE 47 + HE3 TRP 72 OK 34 87 100 39 4.4-4.9 2538/123=16, 195/136=11...(5) HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.861 Average number of used assignments : 1.092 Average rank of reference assignment: 1.007 Peaks with increased upper limit : 833 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.48 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 5 2 9 H GLY 128 7.940 23 0 3 QA GLY 128 3.838 32 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 4 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 0 0 5 QG PRO 338 2.045 0 0 4 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.062 0 0 6 HA3 GLY 339 4.211 0 0 6 HA PRO 340 4.693 0 0 5 QB PRO 340 2.736 0 0 7 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 11 HA GLU 341 4.466 0 0 6 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 0 0 5 HG2 GLU 341 2.316 0 0 5 HG3 GLU 341 2.194 0 0 5 H ALA 342 7.875 0 0 8 HA ALA 342 4.059 0 0 4 QB ALA 342 1.443 0 0 8 H ALA 343 7.858 0 0 5 HA ALA 343 4.047 0 0 5 QB ALA 343 1.609 0 0 10 H ARG 344 8.426 0 0 9 HA ARG 344 2.733 0 0 9 HB2 ARG 344 1.502 0 0 12 HB3 ARG 344 0.295 0 0 12 HG2 ARG 344 0.604 0 0 7 HG3 ARG 344 -0.750 0 0 7 HD2 ARG 344 3.183 0 0 8 HD3 ARG 344 2.608 0 0 8 HE ARG 344 8.632 0 0 6 H LEU 345 8.111 0 0 10 HA LEU 345 3.763 0 0 8 HB2 LEU 345 1.756 0 0 7 HB3 LEU 345 1.390 0 0 7 HG LEU 345 1.615 0 0 6 QD1 LEU 345 0.818 0 0 9 QD2 LEU 345 0.728 0 0 9 H ARG 346 7.543 0 0 9 HA ARG 346 3.980 0 0 6 QB ARG 346 1.924 0 0 8 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 6 H PHE 347 7.650 0 0 6 HA PHE 347 4.429 0 0 11 HB2 PHE 347 3.273 0 0 11 HB3 PHE 347 3.035 0 0 11 QD PHE 347 7.244 0 0 22 QE PHE 347 7.368 0 0 23 HZ PHE 347 7.180 0 0 16 H ARG 348 8.370 0 0 9 HA ARG 348 3.834 0 0 7 QB ARG 348 1.783 0 0 6 QG ARG 348 1.618 0 0 8 QD ARG 348 2.841 0 0 6 HE ARG 348 9.927 0 0 8 H CYS 349 8.028 0 0 7 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 5 HA PHE 350 4.141 0 0 5 HB2 PHE 350 3.259 0 0 13 HB3 PHE 350 2.614 0 0 13 QD PHE 350 7.023 0 0 14 QE PHE 350 7.291 0 0 10 H HIS 351 7.725 0 0 6 HA HIS 351 4.724 0 0 6 HB2 HIS 351 2.961 0 0 4 HB3 HIS 351 2.874 0 0 4 HD2 HIS 351 7.036 0 0 3 H TYR 352 8.296 0 0 4 HA TYR 352 4.101 0 0 7 QB TYR 352 2.784 0 0 10 QD TYR 352 6.816 0 0 13 QE TYR 352 6.541 0 0 19 H GLU 353 8.449 0 0 5 HA GLU 353 4.233 0 0 6 HB2 GLU 353 1.973 0 0 7 HB3 GLU 353 1.791 0 0 7 QG GLU 353 2.152 0 0 7 H GLU 354 8.438 0 0 5 HA GLU 354 3.831 0 0 9 QB GLU 354 2.017 0 0 5 QG GLU 354 2.264 0 0 5 H ALA 355 8.401 0 0 9 HA ALA 355 4.279 0 0 3 QB ALA 355 1.433 0 0 5 H THR 356 7.716 0 0 10 HA THR 356 4.253 0 0 4 HB THR 356 4.290 0 0 6 QG2 THR 356 1.283 0 0 14 H GLY 357 7.616 0 0 6 HA2 GLY 357 4.208 0 0 6 HA3 GLY 357 4.423 0 0 6 HA PRO 358 4.609 0 0 7 HB2 PRO 358 2.393 0 0 15 HB3 PRO 358 2.074 0 0 15 HG2 PRO 358 2.261 2 0 15 HG3 PRO 358 2.195 0 0 15 HD2 PRO 358 4.091 1 0 12 HD3 PRO 358 3.815 1 0 12 H GLN 359 8.491 1 0 14 HA GLN 359 3.955 0 0 9 QB GLN 359 2.109 3 0 5 HG2 GLN 359 2.502 3 0 7 HG3 GLN 359 2.449 3 0 7 HE21 GLN 359 7.618 6 0 10 HE22 GLN 359 6.913 4 0 10 H GLU 360 8.578 0 0 6 HA GLU 360 4.223 0 0 7 HB2 GLU 360 2.125 0 0 7 HB3 GLU 360 2.004 0 0 7 HG2 GLU 360 2.406 0 0 11 HG3 GLU 360 2.354 0 0 11 H ALA 361 7.789 0 0 7 HA ALA 361 4.316 0 0 5 QB ALA 361 1.893 0 0 16 H LEU 362 8.120 0 0 9 HA LEU 362 3.781 0 0 14 HB2 LEU 362 1.753 0 0 12 HB3 LEU 362 1.314 0 0 12 HG LEU 362 1.393 0 0 9 QD1 LEU 362 0.481 1 0 24 QD2 LEU 362 0.286 0 0 24 H ALA 363 7.728 0 0 7 HA ALA 363 4.101 0 0 5 QB ALA 363 1.549 0 0 10 H GLN 364 8.129 0 0 8 HA GLN 364 4.120 0 0 6 HB2 GLN 364 2.283 0 0 10 HB3 GLN 364 2.140 0 0 10 HG2 GLN 364 2.726 0 0 12 HG3 GLN 364 2.482 0 0 12 HE21 GLN 364 7.652 0 0 6 HE22 GLN 364 6.870 0 0 6 H LEU 365 8.628 0 0 13 HA LEU 365 3.917 0 0 13 HB2 LEU 365 1.946 0 0 14 HB3 LEU 365 1.349 0 0 14 HG LEU 365 0.976 0 0 6 QD1 LEU 365 0.752 0 0 32 QD2 LEU 365 0.598 0 0 32 H ARG 366 8.675 0 0 10 HA ARG 366 3.800 0 0 7 QB ARG 366 1.861 0 0 10 QG ARG 366 1.591 0 0 8 HD2 ARG 366 3.089 0 0 4 HD3 ARG 366 3.038 0 0 4 H GLU 367 7.387 0 0 8 HA GLU 367 4.212 0 0 5 QB GLU 367 2.121 0 0 7 HG2 GLU 367 2.374 0 0 11 HG3 GLU 367 2.254 0 0 11 H LEU 368 8.514 0 0 9 HA LEU 368 4.067 0 0 12 HB2 LEU 368 2.162 0 0 12 HB3 LEU 368 1.515 0 0 12 HG LEU 368 2.039 0 0 6 QD1 LEU 368 1.047 0 0 22 QD2 LEU 368 0.967 0 0 22 H CYS 369 8.588 0 0 11 HA CYS 369 3.116 0 0 12 HB2 CYS 369 2.601 0 0 17 HB3 CYS 369 2.508 0 0 17 H ARG 370 7.962 0 0 5 HA ARG 370 3.616 0 0 13 QB ARG 370 1.978 0 0 11 HG2 ARG 370 1.745 0 0 11 HG3 ARG 370 1.528 0 0 11 HD2 ARG 370 3.228 0 0 8 HD3 ARG 370 3.164 0 0 8 H GLN 371 8.308 0 0 9 HA GLN 371 3.978 0 0 8 QB GLN 371 2.140 0 0 6 HG2 GLN 371 2.706 0 0 11 HG3 GLN 371 2.449 0 0 11 HE21 GLN 371 7.863 0 0 8 HE22 GLN 371 6.725 0 0 8 H TRP 372 7.345 0 0 10 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 0 0 10 HB3 TRP 372 2.763 0 0 10 HD1 TRP 372 7.177 0 0 6 HE3 TRP 372 7.113 0 0 13 HE1 TRP 372 10.324 0 0 6 HZ3 TRP 372 7.099 0 0 14 HZ2 TRP 372 7.364 0 0 9 HH2 TRP 372 7.397 0 0 9 H LEU 373 7.992 0 0 11 HA LEU 373 3.235 0 0 8 HB2 LEU 373 1.257 0 0 12 HB3 LEU 373 0.972 0 0 12 HG LEU 373 0.790 0 0 10 QD1 LEU 373 0.281 0 0 27 QD2 LEU 373 -0.640 0 0 27 H ARG 374 8.350 0 0 12 HA ARG 374 4.132 0 0 8 HB2 ARG 374 1.921 0 0 6 HB3 ARG 374 1.798 0 0 6 QG ARG 374 1.586 0 0 6 QD ARG 374 3.195 0 0 4 HA PRO 375 4.349 0 0 5 QB PRO 375 2.088 0 0 14 QG PRO 375 1.986 0 0 10 HD2 PRO 375 3.999 0 0 11 HD3 PRO 375 3.178 0 0 11 H GLU 376 9.829 0 0 11 HA GLU 376 4.193 0 0 3 QB GLU 376 1.990 0 0 6 HG2 GLU 376 2.387 0 0 6 HG3 GLU 376 2.284 0 0 6 H VAL 377 7.781 0 0 9 HA VAL 377 4.425 0 0 4 HB VAL 377 2.191 0 0 6 QG1 VAL 377 0.901 0 0 11 QG2 VAL 377 0.884 0 0 11 H ARG 378 8.027 0 0 11 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 12 HB3 ARG 378 1.528 0 0 12 HG2 ARG 378 1.769 0 0 10 HG3 ARG 378 1.479 0 0 10 HD2 ARG 378 3.063 0 0 7 HD3 ARG 378 2.772 0 0 7 H SER 379 8.542 0 0 8 HA SER 379 4.445 0 0 7 HB2 SER 379 4.445 0 0 9 HB3 SER 379 3.996 0 0 9 H LYS 380 9.093 0 0 13 HA LYS 380 3.790 0 0 11 HB2 LYS 380 1.873 0 0 12 HB3 LYS 380 1.498 0 0 12 HG2 LYS 380 1.622 0 0 9 HG3 LYS 380 1.168 0 0 9 QD LYS 380 1.742 0 0 9 HE2 LYS 380 3.081 0 0 9 HE3 LYS 380 2.984 0 0 9 H GLU 381 8.707 0 0 11 HA GLU 381 3.833 0 0 9 HB2 GLU 381 2.013 0 0 5 HB3 GLU 381 1.939 0 0 5 HG2 GLU 381 2.417 0 0 7 HG3 GLU 381 2.220 0 0 7 H GLN 382 7.849 0 0 10 HA GLN 382 3.952 0 0 3 QB GLN 382 1.998 0 0 9 QG GLN 382 2.445 0 0 6 H MET 383 8.241 0 0 8 HA MET 383 3.662 0 0 11 HB2 MET 383 2.220 0 0 12 HB3 MET 383 1.664 0 0 12 HG2 MET 383 2.595 0 0 14 HG3 MET 383 2.149 0 0 14 QE MET 383 1.774 0 0 21 H LEU 384 8.048 0 0 9 HA LEU 384 3.763 0 0 12 QB LEU 384 1.756 0 0 12 HG LEU 384 1.819 0 0 5 QD1 LEU 384 0.738 0 0 29 H GLU 385 7.872 0 0 10 HA GLU 385 4.073 0 0 11 QB GLU 385 2.122 0 0 6 HG2 GLU 385 2.390 0 0 9 HG3 GLU 385 2.259 0 0 9 H LEU 386 7.190 0 0 9 HA LEU 386 4.190 0 0 6 HB2 LEU 386 1.765 0 0 10 HB3 LEU 386 1.338 0 0 10 HG LEU 386 1.806 0 0 8 QD1 LEU 386 0.667 0 0 16 QD2 LEU 386 0.888 0 0 16 H LEU 387 7.569 0 0 13 HA LEU 387 4.495 0 0 10 HB2 LEU 387 2.327 0 0 14 HB3 LEU 387 1.690 0 0 14 HG LEU 387 1.809 0 0 12 QD1 LEU 387 0.738 0 0 29 QD2 LEU 387 0.999 0 0 29 H VAL 388 8.961 0 0 11 HA VAL 388 3.716 0 0 13 HB VAL 388 2.323 0 0 8 QG1 VAL 388 0.905 0 0 34 QG2 VAL 388 1.112 0 0 34 H LEU 389 8.509 0 0 12 HA LEU 389 3.935 0 0 15 HB2 LEU 389 2.266 0 0 12 HB3 LEU 389 1.333 0 0 12 HG LEU 389 1.732 1 0 8 QD1 LEU 389 0.814 1 0 26 QD2 LEU 389 0.736 1 0 26 H GLU 390 7.747 0 0 8 HA GLU 390 4.037 0 0 8 QB GLU 390 2.471 0 0 5 QG GLU 390 2.139 0 0 3 H GLN 391 7.918 0 0 6 HA GLN 391 3.969 0 0 4 QB GLN 391 1.685 0 0 14 HG2 GLN 391 1.838 0 0 16 HG3 GLN 391 1.279 0 0 16 HE21 GLN 391 6.673 0 0 10 HE22 GLN 391 6.443 0 0 10 H PHE 392 9.154 0 0 8 HA PHE 392 3.992 0 0 7 HB2 PHE 392 3.102 0 0 17 HB3 PHE 392 3.051 0 0 17 QD PHE 392 6.917 0 0 16 QE PHE 392 7.048 1 0 18 HZ PHE 392 6.891 0 0 11 H LEU 393 8.134 0 0 11 HA LEU 393 3.752 0 0 13 HB2 LEU 393 1.930 0 0 15 HB3 LEU 393 1.369 0 0 15 HG LEU 393 1.996 0 0 9 QD1 LEU 393 0.933 1 0 20 QD2 LEU 393 0.796 2 0 20 H GLY 394 7.775 0 0 6 HA2 GLY 394 3.757 0 0 5 HA3 GLY 394 3.788 0 0 5 H ALA 395 7.614 0 0 6 HA ALA 395 4.497 0 0 4 QB ALA 395 1.612 0 0 11 H LEU 396 6.934 0 0 10 HA LEU 396 4.066 0 0 10 HB2 LEU 396 1.544 0 0 19 HB3 LEU 396 0.918 0 0 19 HG LEU 396 1.874 0 0 8 QD1 LEU 396 0.540 1 0 27 QD2 LEU 396 -0.073 1 0 27 HA PRO 397 4.765 0 0 4 HB2 PRO 397 2.582 0 0 13 HB3 PRO 397 2.034 0 0 13 HG2 PRO 397 2.284 0 0 13 HG3 PRO 397 2.099 0 0 13 HD2 PRO 397 3.818 0 0 17 HD3 PRO 397 3.236 0 0 17 HA PRO 398 4.161 0 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 9 HG3 PRO 398 2.101 0 0 9 HD2 PRO 398 3.897 0 0 10 HD3 PRO 398 3.835 0 0 10 H GLU 399 9.547 0 0 13 HA GLU 399 4.151 0 0 3 QB GLU 399 2.045 0 0 4 QG GLU 399 2.338 0 0 15 H ILE 400 7.361 0 0 12 HA ILE 400 4.010 0 0 11 HB ILE 400 1.815 0 0 15 QG2 ILE 400 0.898 0 0 22 HG12 ILE 400 1.577 0 0 12 HG13 ILE 400 1.165 0 0 12 QD1 ILE 400 0.878 0 0 16 H GLN 401 8.498 0 0 13 HA GLN 401 3.561 0 0 12 HB2 GLN 401 2.056 0 0 11 HB3 GLN 401 1.950 0 0 11 HG2 GLN 401 2.374 0 0 15 HG3 GLN 401 2.052 0 0 15 HE21 GLN 401 7.621 0 0 10 HE22 GLN 401 6.714 0 0 10 H ALA 402 8.082 0 0 6 HA ALA 402 4.132 0 0 4 QB ALA 402 1.446 0 0 3 H ARG 403 7.356 0 0 11 HA ARG 403 4.182 0 0 6 HB2 ARG 403 1.995 0 0 14 HB3 ARG 403 1.916 1 0 14 HG2 ARG 403 1.833 0 0 10 HG3 ARG 403 1.744 0 0 10 QD ARG 403 3.244 3 0 12 H VAL 404 7.966 0 0 9 HA VAL 404 3.797 1 0 12 HB VAL 404 1.965 0 0 12 QQG VAL 404 0.870 5 0 38 H GLN 405 8.577 1 0 5 HA GLN 405 3.973 0 0 5 QB GLN 405 2.094 1 0 8 QG GLN 405 2.400 0 0 4 HE21 GLN 405 7.257 0 0 11 HE22 GLN 405 6.696 0 0 11 H GLY 406 8.067 2 0 4 QA GLY 406 3.951 0 0 2 H GLN 407 7.462 3 0 9 HA GLN 407 4.327 6 0 4 QB GLN 407 2.299 3 0 14 QG GLN 407 2.438 3 0 8 HE21 GLN 407 7.486 8 0 13 HE22 GLN 407 6.899 6 0 13 H ARG 408 8.017 3 0 9 HA ARG 408 4.315 1 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 2 0 5 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 1 0 5 HA PRO 409 4.462 2 0 5 HB2 PRO 409 1.990 5 0 16 HB3 PRO 409 1.886 1 0 16 HG2 PRO 409 2.105 0 0 16 HG3 PRO 409 1.749 0 0 16 HD2 PRO 409 3.661 0 0 12 HD3 PRO 409 3.599 0 0 12 H GLY 410 8.920 1 0 11 HA2 GLY 410 3.819 0 0 5 HA3 GLY 410 4.280 0 0 5 H SER 411 7.454 0 0 15 HA SER 411 5.020 0 0 10 HB2 SER 411 4.309 1 0 9 HB3 SER 411 3.993 1 0 9 HA PRO 412 3.979 0 0 11 HB2 PRO 412 2.097 0 0 21 HB3 PRO 412 1.908 0 0 21 HG2 PRO 412 2.536 0 0 15 HG3 PRO 412 1.822 0 0 15 HD2 PRO 412 4.133 0 0 17 HD3 PRO 412 3.806 0 0 17 H GLU 413 8.930 1 0 14 HA GLU 413 3.798 1 0 8 HB2 GLU 413 2.016 2 0 8 HB3 GLU 413 1.918 2 0 8 HG2 GLU 413 2.465 0 0 9 HG3 GLU 413 2.224 0 0 9 H GLU 414 7.829 1 0 10 HA GLU 414 4.087 3 0 5 QB GLU 414 2.113 4 0 11 HG2 GLU 414 2.390 0 0 9 HG3 GLU 414 2.270 1 0 9 H ALA 415 7.947 2 0 7 HA ALA 415 3.936 1 0 11 QB ALA 415 1.405 2 0 21 H ALA 416 8.507 1 0 7 HA ALA 416 3.924 0 0 10 QB ALA 416 1.247 3 0 19 H ALA 417 7.760 3 0 7 HA ALA 417 4.241 10 0 6 QB ALA 417 1.522 9 0 6 H LEU 418 7.833 11 0 9 HA LEU 418 4.192 7 0 6 HB2 LEU 418 2.120 6 0 15 HB3 LEU 418 1.466 6 0 15 HG LEU 418 1.934 4 0 9 QD1 LEU 418 0.930 8 0 30 QD2 LEU 418 0.913 12 0 30 H VAL 419 7.903 3 0 13 HA VAL 419 3.487 1 0 11 HB VAL 419 2.270 0 0 10 QG1 VAL 419 1.094 1 0 29 QG2 VAL 419 0.982 0 0 29 H ASP 420 8.391 6 0 10 HA ASP 420 4.562 2 0 12 HB2 ASP 420 2.804 7 0 9 HB3 ASP 420 2.719 8 0 9 H GLY 421 7.966 12 0 6 QA GLY 421 3.976 10 0 2 H LEU 422 7.645 10 0 10 HA LEU 422 4.310 5 0 14 HB2 LEU 422 1.848 7 0 14 HB3 LEU 422 1.569 3 0 14 HG LEU 422 1.934 5 0 7 QD1 LEU 422 0.867 8 0 30 QD2 LEU 422 0.866 3 0 30 H ARG 423 7.804 7 0 7 HA ARG 423 4.326 0 0 6 QB ARG 423 1.973 2 0 7 HG2 ARG 423 1.822 5 0 9 HG3 ARG 423 1.753 1 0 9 QD ARG 423 3.322 0 0 6 H ARG 424 8.002 3 0 8 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 0 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 1 0 5 QD ARG 424 3.221 1 0 3 H GLU 425 8.249 2 0 8 HA GLU 425 4.588 2 0 6 HB2 GLU 425 2.058 6 0 4 HB3 GLU 425 1.935 4 0 4 QG GLU 425 2.304 5 0 3 HA PRO 426 4.437 4 0 4 HB2 PRO 426 2.312 4 0 12 HB3 PRO 426 1.981 9 0 12 QG PRO 426 2.067 2 0 5 HD2 PRO 426 3.822 4 0 7 HD3 PRO 426 3.732 1 0 7 H GLY 427 8.491 2 0 5 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 3 QA GLY 428 3.838 0 0 1 Peaks: selected : 5087 in n15no.peaks : 1293 in c13no.peaks : 3513 in c13ar.peaks : 281 assigned : 4676 unassigned : 411 in n15no.peaks : 118 in c13no.peaks : 241 in c13ar.peaks : 52 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4176 with unique assignment : 3440 with short-range assignment |i-j|<=1: 2803 with medium-range assignment 1<|i-j|<5 : 679 with long-range assignment |i-j|>=5: 694 Comparison with reference assignment: Cross peaks with reference assignment : 634 with identical reference assignment : 510 with compatible reference assignment : 633 with incompatible reference assignment : 1 with additional reference assignment : 1 with additional assignment : 3542